1 Chemistry at HARvard Macromolecular Mechanics (CHARMm) - Version 42.2 Copyright(c) 1984-2014 President and Fellows of Harvard College All Rights Reserved Current operating system: Microsoft Windows [Version 10.0.22000.856] Created on 9/27/22 at 10:11:22 by user: ABDUSEMIABDU Maximum number of ATOMS: 60000, and RESidues: 20000 RDTITL> * GB PARAMETERS IN PDB FORMAT ALPHA CHARGE CHARGE0 A RDTITL> * CHARMM> banner 1 Chemistry at HARvard Macromolecular Mechanics (CHARMm) - Version 42.2 Copyright(c) 1984-2014 President and Fellows of Harvard College All Rights Reserved Current operating system: Microsoft Windows [Version 10.0.22000.856] Created on 9/27/22 at 10:11:22 by user: ABDUSEMIABDU Maximum number of ATOMS: 60000, and RESidues: 20000 CHARMM> UPPER CHARMM> BOMBLEVEL -4 MISCOM> Setting BOMLev < -2 is NOT a good idea. CHARMM> WRNLEV 5 CHARMM> set prn 1 Parameter: PRN <- "1" CHARMM> PRNLEV @prn Parameter: PRN -> "1" **** WARNING from RTFRDR **** The total charge of the residue, PHO1, -1.9990000, does not equal the expected charge, -2.0000000. **** WARNING from RTFRDR **** The total charge of the residue, DEOX, -0.1350000, does not equal the expected charge, 0.0000000. **** WARNING from RTFRDR **** The total charge of the residue, 5TER, 0.0700000, does not equal the expected charge, 0.0000000. **** WARNING from RTFRDR **** The total charge of the residue, TTOU, -1.0400000, does not equal the expected charge, 0.5800000. **** WARNING from RTFRDR **** The total charge of the residue, PROP, 0.9000000, does not equal the expected charge, 0.8000000. There were 5 warning(s) from RTFRDR. PARRDR> NOTE: atom type "MAL " is removed from previous group PARRDR> NOTE: atom type "MAS " is removed from previous group PARRDR> NOTE: atom type "MBA " is removed from previous group PARRDR> NOTE: atom type "MBE " is removed from previous group PARRDR> NOTE: atom type "MCA " is removed from previous group PARRDR> NOTE: atom type "MCS " is removed from previous group PARRDR> NOTE: atom type "MCU " is removed from previous group PARRDR> NOTE: atom type "MFE " is removed from previous group PARRDR> NOTE: atom type "MGE " is removed from previous group PARRDR> NOTE: atom type "MK " is removed from previous group PARRDR> NOTE: atom type "MLI " is removed from previous group PARRDR> NOTE: atom type "MMG " is removed from previous group PARRDR> NOTE: atom type "MMN " is removed from previous group PARRDR> NOTE: atom type "MNA " is removed from previous group PARRDR> NOTE: atom type "MNI " is removed from previous group PARRDR> NOTE: atom type "MPD " is removed from previous group PARRDR> NOTE: atom type "MPT " is removed from previous group PARRDR> NOTE: atom type "MRB " is removed from previous group PARRDR> NOTE: atom type "MRH " is removed from previous group PARRDR> NOTE: atom type "MRU " is removed from previous group PARRDR> NOTE: atom type "MSE " is removed from previous group PARRDR> NOTE: atom type "MSI " is removed from previous group PARRDR> NOTE: atom type "MSIU" is removed from previous group PARRDR> NOTE: atom type "MSN " is removed from previous group PARRDR> NOTE: atom type "MSR " is removed from previous group PARRDR> NOTE: atom type "MYB " is removed from previous group PARRDR> NOTE: atom type "MZN " is removed from previous group PARRDR> NOTE: atom type "MZR " is removed from previous group PARRDR> NOTE: atom type "N5R " is removed from previous group PARRDR> NOTE: atom type "NE " is removed from previous group PARRDR> NOTE: atom type "NR1 " is removed from previous group PARRDR> NOTE: atom type "NR2 " is removed from previous group PARRDR> NOTE: atom type "NR3 " is removed from previous group PARRDR> NOTE: atom type "NT " is removed from previous group PARRDR> NOTE: atom type "PT " is removed from previous group PARRDR> NOTE: atom type "PUY1" is removed from previous group PARRDR> NOTE: atom type "SE " is removed from previous group ***** Message from SEQRDR ***** THE SYSTEM CONTAINS 82 TITRATABLE GROUPS THE USER MUST PREDETERMINE THE PROTONATION STATE THROUGH THE SEQUENCE AND RTF HIS - 7 HSD - 0 HSE - 0 HSP - 0 ASP - 21 GLU - 21 LYS - 14 TYR - 19 ** WARNING ** After reading, there are no coordinates for selected atom: 6047 392 I02 C1 ** WARNING ** After reading, there are no coordinates for selected atom: 6048 392 I02 C2 ** WARNING ** After reading, there are no coordinates for selected atom: 6049 392 I02 C3 ** WARNING ** After reading, there are no coordinates for selected atom: 6050 392 I02 C4 ** WARNING ** After reading, there are no coordinates for selected atom: 6051 392 I02 C5 ** WARNING ** After reading, there are no coordinates for selected atom: 6052 392 I02 C6 ** WARNING ** After reading, there are no coordinates for selected atom: 6053 392 I02 C7 ** WARNING ** After reading, there are no coordinates for selected atom: 6054 392 I02 N1 ** WARNING ** After reading, there are no coordinates for selected atom: 6055 392 I02 C8 ** WARNING ** After reading, there are no coordinates for selected atom: 6056 392 I02 C9 ** A total of 69 selected atoms have no coordinates *** LEVEL 2 WARNING *** BOMLEV IS -4 VCLOSE: Closing unit 99 with status "KEEP" RETURNING TO INPUT STREAM 5 CHARMM> CHARMM> nbond CUTNB 12.000 CTONNB 10. CTOFNB 11. cdiel eps 1. fswitch atom NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec FSWItch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 12.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 11.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 0 atom exclusions. There are 0 group pairs and 0 group exclusions. with mode 5 found 17359 exclusions and 16072 interactions(1-4) found 3761 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1106546 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1490469 ATOM PAIRS WERE FOUND FOR ATOM LIST 78485 GROUP PAIRS REQUIRED ATOM SEARCHES CHARMM> CHARMM> IF hoptim eq 1 then Comparing "1" and "1". IF test evaluated as true. Performing command CHARMM> coor init sele hydrogen .and. ( .not. type HT* ) end SELRPN> 3006 atoms have been selected out of 6115 SELECTED COORDINATES INITIALIZED IN THE MAIN SET. CHARMM> hbuild PRNHBD: CUToff Hydrogen Bond distance = 0.5000 Angle = 90.0000 CuT switching ON HB dist. = 4.0000 OFf HB dist. = 5.0000 CuT switching ON Hb Angle = 90.0000 OFf Hb Angle = 90.0000 NO ACceptor antecedents included All hydrogen bonds for each hydrogen will be found Hydrogen bonds between excluded atoms will be kept NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec FSWItch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 12.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 11.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 1490469 atom pairs and 33431 atom exclusions. There are 0 group pairs and 3761 group exclusions. CUToff Hydrogen Bond distance = 0.5000 Angle = 90.0000 CuT switching ON HB dist. = 4.0000 OFf HB dist. = 5.0000 CuT switching ON Hb Angle = 90.0000 OFf Hb Angle = 90.0000 NO ACceptor antecedents included dihedral PHI STePs for spin = 10.0000 cutoff for water acceptor search CUTWat= 7.5000 Place: HA , , , constructed for donor 1 1 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 1 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 1 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 1 ARG CD . Place: HE , , , constructed for donor 1 1 ARG NE . Place: HN , , , constructed for donor 1 2 ARG N . Place: HA , , , constructed for donor 1 2 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 2 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 2 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 2 ARG CD . Place: HE , , , constructed for donor 1 2 ARG NE . Place: HN , , , constructed for donor 1 3 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 3 GLY CA . Place: HN , , , constructed for donor 1 4 SER N . Place: HA , , , constructed for donor 1 4 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 4 SER CB . Place: HN , , , constructed for donor 1 5 PHE N . Place: HA , , , constructed for donor 1 5 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 5 PHE CB . Place: HD1 , , , constructed for donor 1 5 PHE CD1 . Place: HD2 , , , constructed for donor 1 5 PHE CD2 . Place: HE1 , , , constructed for donor 1 5 PHE CE1 . Place: HE2 , , , constructed for donor 1 5 PHE CE2 . Place: HZ , , , constructed for donor 1 5 PHE CZ . Place: HN , , , constructed for donor 1 6 VAL N . Place: HA , , , constructed for donor 1 6 VAL CA . Place: HB , , , constructed for donor 1 6 VAL CB . Place: HN , , , constructed for donor 1 7 GLU N . Place: HA , , , constructed for donor 1 7 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 7 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 7 GLU CG . Place: HN , , , constructed for donor 1 8 MET N . Place: HA , , , constructed for donor 1 8 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 8 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 8 MET CG . Place: HN , , , constructed for donor 1 9 VAL N . Place: HA , , , constructed for donor 1 9 VAL CA . Place: HB , , , constructed for donor 1 9 VAL CB . Place: HN , , , constructed for donor 1 10 ASP N . Place: HA , , , constructed for donor 1 10 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 10 ASP CB . Place: HN , , , constructed for donor 1 11 ASN N . Place: HA , , , constructed for donor 1 11 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 11 ASN CB . Place: HN , , , constructed for donor 1 12 LEU N . Place: HA , , , constructed for donor 1 12 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 12 LEU CB . Place: HG , , , constructed for donor 1 12 LEU CG . Place: HN , , , constructed for donor 1 13 ARG N . Place: HA , , , constructed for donor 1 13 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 13 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 13 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 13 ARG CD . Place: HE , , , constructed for donor 1 13 ARG NE . Place: HN , , , constructed for donor 1 14 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 14 GLY CA . Place: HN , , , constructed for donor 1 15 LYS N . Place: HA , , , constructed for donor 1 15 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 15 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 15 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 15 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 15 LYS CE . Place: HN , , , constructed for donor 1 16 SER N . Place: HA , , , constructed for donor 1 16 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 16 SER CB . Place: HN , , , constructed for donor 1 17 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 17 GLY CA . Place: HN , , , constructed for donor 1 18 GLN N . Place: HA , , , constructed for donor 1 18 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 18 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 18 GLN CG . Place: HN , , , constructed for donor 1 19 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 19 GLY CA . Place: HN , , , constructed for donor 1 20 TYR N . Place: HA , , , constructed for donor 1 20 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 20 TYR CB . Place: HD1 , , , constructed for donor 1 20 TYR CD1 . Place: HE1 , , , constructed for donor 1 20 TYR CE1 . Place: HD2 , , , constructed for donor 1 20 TYR CD2 . Place: HE2 , , , constructed for donor 1 20 TYR CE2 . Place: HN , , , constructed for donor 1 21 TYR N . Place: HA , , , constructed for donor 1 21 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 21 TYR CB . Place: HD1 , , , constructed for donor 1 21 TYR CD1 . Place: HE1 , , , constructed for donor 1 21 TYR CE1 . Place: HD2 , , , constructed for donor 1 21 TYR CD2 . Place: HE2 , , , constructed for donor 1 21 TYR CE2 . Place: HN , , , constructed for donor 1 22 VAL N . Place: HA , , , constructed for donor 1 22 VAL CA . Place: HB , , , constructed for donor 1 22 VAL CB . Place: HN , , , constructed for donor 1 23 GLU N . Place: HA , , , constructed for donor 1 23 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 23 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 23 GLU CG . Place: HN , , , constructed for donor 1 24 MET N . Place: HA , , , constructed for donor 1 24 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 24 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 24 MET CG . Place: HN , , , constructed for donor 1 25 THR N . Place: HA , , , constructed for donor 1 25 THR CA . Place: HB , , , constructed for donor 1 25 THR CB . Place: HN , , , constructed for donor 1 26 VAL N . Place: HA , , , constructed for donor 1 26 VAL CA . Place: HB , , , constructed for donor 1 26 VAL CB . Place: HN , , , constructed for donor 1 27 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 27 GLY CA . Place: HN , , , constructed for donor 1 28 SER N . Place: HA , , , constructed for donor 1 28 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 28 SER CB . Place: HD1 ,HD2 , , constructed for donor 1 29 PRO CD . Place: HA , , , constructed for donor 1 29 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 29 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 29 PRO CG . Place: HD1 ,HD2 , , constructed for donor 1 30 PRO CD . Place: HA , , , constructed for donor 1 30 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 30 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 30 PRO CG . Place: HN , , , constructed for donor 1 31 GLN N . Place: HA , , , constructed for donor 1 31 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 31 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 31 GLN CG . Place: HN , , , constructed for donor 1 32 THR N . Place: HA , , , constructed for donor 1 32 THR CA . Place: HB , , , constructed for donor 1 32 THR CB . Place: HN , , , constructed for donor 1 33 LEU N . Place: HA , , , constructed for donor 1 33 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 33 LEU CB . Place: HG , , , constructed for donor 1 33 LEU CG . Place: HN , , , constructed for donor 1 34 ASN N . Place: HA , , , constructed for donor 1 34 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 34 ASN CB . Place: HN , , , constructed for donor 1 35 ILE N . Place: HA , , , constructed for donor 1 35 ILE CA . Place: HB , , , constructed for donor 1 35 ILE CB . Place: HG11,HG12, , constructed for donor 1 35 ILE CG1 . Place: HN , , , constructed for donor 1 36 LEU N . Place: HA , , , constructed for donor 1 36 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 36 LEU CB . Place: HG , , , constructed for donor 1 36 LEU CG . Place: HN , , , constructed for donor 1 37 VAL N . Place: HA , , , constructed for donor 1 37 VAL CA . Place: HB , , , constructed for donor 1 37 VAL CB . Place: HN , , , constructed for donor 1 38 ASP N . Place: HA , , , constructed for donor 1 38 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 38 ASP CB . Place: HN , , , constructed for donor 1 39 THR N . Place: HA , , , constructed for donor 1 39 THR CA . Place: HB , , , constructed for donor 1 39 THR CB . Place: HN , , , constructed for donor 1 40 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 40 GLY CA . Place: HN , , , constructed for donor 1 41 SER N . Place: HA , , , constructed for donor 1 41 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 41 SER CB . Place: HN , , , constructed for donor 1 42 SER N . Place: HA , , , constructed for donor 1 42 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 42 SER CB . Place: HN , , , constructed for donor 1 43 ASN N . Place: HA , , , constructed for donor 1 43 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 43 ASN CB . Place: HN , , , constructed for donor 1 44 PHE N . Place: HA , , , constructed for donor 1 44 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 44 PHE CB . Place: HD1 , , , constructed for donor 1 44 PHE CD1 . Place: HD2 , , , constructed for donor 1 44 PHE CD2 . Place: HE1 , , , constructed for donor 1 44 PHE CE1 . Place: HE2 , , , constructed for donor 1 44 PHE CE2 . Place: HZ , , , constructed for donor 1 44 PHE CZ . Place: HN , , , constructed for donor 1 45 ALA N . Place: HA , , , constructed for donor 1 45 ALA CA . Place: HN , , , constructed for donor 1 46 VAL N . Place: HA , , , constructed for donor 1 46 VAL CA . Place: HB , , , constructed for donor 1 46 VAL CB . Place: HN , , , constructed for donor 1 47 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 47 GLY CA . Place: HN , , , constructed for donor 1 48 ALA N . Place: HA , , , constructed for donor 1 48 ALA CA . Place: HN , , , constructed for donor 1 49 ALA N . Place: HA , , , constructed for donor 1 49 ALA CA . Place: HD1 ,HD2 , , constructed for donor 1 50 PRO CD . Place: HA , , , constructed for donor 1 50 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 50 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 50 PRO CG . Place: HN , , , constructed for donor 1 51 HIS N . Place: HA , , , constructed for donor 1 51 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 51 HIS CB . Place: HD2 , , , constructed for donor 1 51 HIS CD2 . Place: HD1 , , , constructed for donor 1 51 HIS ND1 . Place: HE1 , , , constructed for donor 1 51 HIS CE1 . Place: HD1 ,HD2 , , constructed for donor 1 52 PRO CD . Place: HA , , , constructed for donor 1 52 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 52 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 52 PRO CG . Place: HN , , , constructed for donor 1 53 PHE N . Place: HA , , , constructed for donor 1 53 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 53 PHE CB . Place: HD1 , , , constructed for donor 1 53 PHE CD1 . Place: HD2 , , , constructed for donor 1 53 PHE CD2 . Place: HE1 , , , constructed for donor 1 53 PHE CE1 . Place: HE2 , , , constructed for donor 1 53 PHE CE2 . Place: HZ , , , constructed for donor 1 53 PHE CZ . Place: HN , , , constructed for donor 1 54 LEU N . Place: HA , , , constructed for donor 1 54 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 54 LEU CB . Place: HG , , , constructed for donor 1 54 LEU CG . Place: HN , , , constructed for donor 1 55 HIS N . Place: HA , , , constructed for donor 1 55 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 55 HIS CB . Place: HD2 , , , constructed for donor 1 55 HIS CD2 . Place: HD1 , , , constructed for donor 1 55 HIS ND1 . Place: HE1 , , , constructed for donor 1 55 HIS CE1 . Place: HN , , , constructed for donor 1 56 ARG N . Place: HA , , , constructed for donor 1 56 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 56 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 56 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 56 ARG CD . Place: HE , , , constructed for donor 1 56 ARG NE . Place: HN , , , constructed for donor 1 57 TYR N . Place: HA , , , constructed for donor 1 57 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 57 TYR CB . Place: HD1 , , , constructed for donor 1 57 TYR CD1 . Place: HE1 , , , constructed for donor 1 57 TYR CE1 . Place: HD2 , , , constructed for donor 1 57 TYR CD2 . Place: HE2 , , , constructed for donor 1 57 TYR CE2 . Place: HN , , , constructed for donor 1 58 TYR N . Place: HA , , , constructed for donor 1 58 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 58 TYR CB . Place: HD1 , , , constructed for donor 1 58 TYR CD1 . Place: HE1 , , , constructed for donor 1 58 TYR CE1 . Place: HD2 , , , constructed for donor 1 58 TYR CD2 . Place: HE2 , , , constructed for donor 1 58 TYR CE2 . Place: HN , , , constructed for donor 1 59 GLN N . Place: HA , , , constructed for donor 1 59 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 59 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 59 GLN CG . Place: HN , , , constructed for donor 1 60 ARG N . Place: HA , , , constructed for donor 1 60 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 60 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 60 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 60 ARG CD . Place: HE , , , constructed for donor 1 60 ARG NE . Place: HN , , , constructed for donor 1 61 GLN N . Place: HA , , , constructed for donor 1 61 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 61 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 61 GLN CG . Place: HN , , , constructed for donor 1 62 LEU N . Place: HA , , , constructed for donor 1 62 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 62 LEU CB . Place: HG , , , constructed for donor 1 62 LEU CG . Place: HN , , , constructed for donor 1 63 SER N . Place: HA , , , constructed for donor 1 63 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 63 SER CB . Place: HN , , , constructed for donor 1 64 SER N . Place: HA , , , constructed for donor 1 64 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 64 SER CB . Place: HN , , , constructed for donor 1 65 THR N . Place: HA , , , constructed for donor 1 65 THR CA . Place: HB , , , constructed for donor 1 65 THR CB . Place: HN , , , constructed for donor 1 66 TYR N . Place: HA , , , constructed for donor 1 66 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 66 TYR CB . Place: HD1 , , , constructed for donor 1 66 TYR CD1 . Place: HE1 , , , constructed for donor 1 66 TYR CE1 . Place: HD2 , , , constructed for donor 1 66 TYR CD2 . Place: HE2 , , , constructed for donor 1 66 TYR CE2 . Place: HN , , , constructed for donor 1 67 ARG N . Place: HA , , , constructed for donor 1 67 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 67 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 67 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 67 ARG CD . Place: HE , , , constructed for donor 1 67 ARG NE . Place: HN , , , constructed for donor 1 68 ASP N . Place: HA , , , constructed for donor 1 68 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 68 ASP CB . Place: HN , , , constructed for donor 1 69 LEU N . Place: HA , , , constructed for donor 1 69 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 69 LEU CB . Place: HG , , , constructed for donor 1 69 LEU CG . Place: HN , , , constructed for donor 1 70 ARG N . Place: HA , , , constructed for donor 1 70 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 70 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 70 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 70 ARG CD . Place: HE , , , constructed for donor 1 70 ARG NE . Place: HN , , , constructed for donor 1 71 LYS N . Place: HA , , , constructed for donor 1 71 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 71 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 71 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 71 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 71 LYS CE . Place: HN , , , constructed for donor 1 72 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 72 GLY CA . Place: HN , , , constructed for donor 1 73 VAL N . Place: HA , , , constructed for donor 1 73 VAL CA . Place: HB , , , constructed for donor 1 73 VAL CB . Place: HN , , , constructed for donor 1 74 TYR N . Place: HA , , , constructed for donor 1 74 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 74 TYR CB . Place: HD1 , , , constructed for donor 1 74 TYR CD1 . Place: HE1 , , , constructed for donor 1 74 TYR CE1 . Place: HD2 , , , constructed for donor 1 74 TYR CD2 . Place: HE2 , , , constructed for donor 1 74 TYR CE2 . Place: HN , , , constructed for donor 1 75 VAL N . Place: HA , , , constructed for donor 1 75 VAL CA . Place: HB , , , constructed for donor 1 75 VAL CB . Place: HD1 ,HD2 , , constructed for donor 1 76 PRO CD . Place: HA , , , constructed for donor 1 76 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 76 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 76 PRO CG . Place: HN , , , constructed for donor 1 77 TYR N . Place: HA , , , constructed for donor 1 77 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 77 TYR CB . Place: HD1 , , , constructed for donor 1 77 TYR CD1 . Place: HE1 , , , constructed for donor 1 77 TYR CE1 . Place: HD2 , , , constructed for donor 1 77 TYR CD2 . Place: HE2 , , , constructed for donor 1 77 TYR CE2 . Place: HN , , , constructed for donor 1 78 THR N . Place: HA , , , constructed for donor 1 78 THR CA . Place: HB , , , constructed for donor 1 78 THR CB . Place: HN , , , constructed for donor 1 79 GLN N . Place: HA , , , constructed for donor 1 79 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 79 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 79 GLN CG . Place: HN , , , constructed for donor 1 80 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 80 GLY CA . Place: HN , , , constructed for donor 1 81 ALA N . Place: HA , , , constructed for donor 1 81 ALA CA . Place: HN , , , constructed for donor 1 82 TRP N . Place: HA , , , constructed for donor 1 82 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 82 TRP CB . Place: HE3 , , , constructed for donor 1 82 TRP CE3 . Place: HD1 , , , constructed for donor 1 82 TRP CD1 . Place: HE1 , , , constructed for donor 1 82 TRP NE1 . Place: HZ2 , , , constructed for donor 1 82 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 82 TRP CZ3 . Place: HH2 , , , constructed for donor 1 82 TRP CH2 . Place: HN , , , constructed for donor 1 83 ALA N . Place: HA , , , constructed for donor 1 83 ALA CA . Place: HN , , , constructed for donor 1 84 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 84 GLY CA . Place: HN , , , constructed for donor 1 85 GLU N . Place: HA , , , constructed for donor 1 85 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 85 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 85 GLU CG . Place: HN , , , constructed for donor 1 86 LEU N . Place: HA , , , constructed for donor 1 86 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 86 LEU CB . Place: HG , , , constructed for donor 1 86 LEU CG . Place: HN , , , constructed for donor 1 87 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 87 GLY CA . Place: HN , , , constructed for donor 1 88 THR N . Place: HA , , , constructed for donor 1 88 THR CA . Place: HB , , , constructed for donor 1 88 THR CB . Place: HN , , , constructed for donor 1 89 ASP N . Place: HA , , , constructed for donor 1 89 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 89 ASP CB . Place: HN , , , constructed for donor 1 90 LEU N . Place: HA , , , constructed for donor 1 90 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 90 LEU CB . Place: HG , , , constructed for donor 1 90 LEU CG . Place: HN , , , constructed for donor 1 91 VAL N . Place: HA , , , constructed for donor 1 91 VAL CA . Place: HB , , , constructed for donor 1 91 VAL CB . Place: HN , , , constructed for donor 1 92 SER N . Place: HA , , , constructed for donor 1 92 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 92 SER CB . Place: HN , , , constructed for donor 1 93 ILE N . Place: HA , , , constructed for donor 1 93 ILE CA . Place: HB , , , constructed for donor 1 93 ILE CB . Place: HG11,HG12, , constructed for donor 1 93 ILE CG1 . Place: HD1 ,HD2 , , constructed for donor 1 94 PRO CD . Place: HA , , , constructed for donor 1 94 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 94 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 94 PRO CG . Place: HN , , , constructed for donor 1 95 HIS N . Place: HA , , , constructed for donor 1 95 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 95 HIS CB . Place: HD2 , , , constructed for donor 1 95 HIS CD2 . Place: HD1 , , , constructed for donor 1 95 HIS ND1 . Place: HE1 , , , constructed for donor 1 95 HIS CE1 . Place: HN , , , constructed for donor 1 96 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 96 GLY CA . Place: HD1 ,HD2 , , constructed for donor 1 97 PRO CD . Place: HA , , , constructed for donor 1 97 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 97 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 97 PRO CG . Place: HN , , , constructed for donor 1 98 ASN N . Place: HA , , , constructed for donor 1 98 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 98 ASN CB . Place: HN , , , constructed for donor 1 99 VAL N . Place: HA , , , constructed for donor 1 99 VAL CA . Place: HB , , , constructed for donor 1 99 VAL CB . Place: HN , , , constructed for donor 1 100 THR N . Place: HA , , , constructed for donor 1 100 THR CA . Place: HB , , , constructed for donor 1 100 THR CB . Place: HN , , , constructed for donor 1 101 VAL N . Place: HA , , , constructed for donor 1 101 VAL CA . Place: HB , , , constructed for donor 1 101 VAL CB . Place: HN , , , constructed for donor 1 102 ARG N . Place: HA , , , constructed for donor 1 102 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 102 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 102 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 102 ARG CD . Place: HE , , , constructed for donor 1 102 ARG NE . Place: HN , , , constructed for donor 1 103 ALA N . Place: HA , , , constructed for donor 1 103 ALA CA . Place: HN , , , constructed for donor 1 104 ASN N . Place: HA , , , constructed for donor 1 104 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 104 ASN CB . Place: HN , , , constructed for donor 1 105 ILE N . Place: HA , , , constructed for donor 1 105 ILE CA . Place: HB , , , constructed for donor 1 105 ILE CB . Place: HG11,HG12, , constructed for donor 1 105 ILE CG1 . Place: HN , , , constructed for donor 1 106 ALA N . Place: HA , , , constructed for donor 1 106 ALA CA . Place: HN , , , constructed for donor 1 107 ALA N . Place: HA , , , constructed for donor 1 107 ALA CA . Place: HN , , , constructed for donor 1 108 ILE N . Place: HA , , , constructed for donor 1 108 ILE CA . Place: HB , , , constructed for donor 1 108 ILE CB . Place: HG11,HG12, , constructed for donor 1 108 ILE CG1 . Place: HN , , , constructed for donor 1 109 THR N . Place: HA , , , constructed for donor 1 109 THR CA . Place: HB , , , constructed for donor 1 109 THR CB . Place: HN , , , constructed for donor 1 110 GLU N . Place: HA , , , constructed for donor 1 110 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 110 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 110 GLU CG . Place: HN , , , constructed for donor 1 111 SER N . Place: HA , , , constructed for donor 1 111 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 111 SER CB . Place: HN , , , constructed for donor 1 112 ASP N . Place: HA , , , constructed for donor 1 112 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 112 ASP CB . Place: HN , , , constructed for donor 1 113 LYS N . Place: HA , , , constructed for donor 1 113 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 113 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 113 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 113 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 113 LYS CE . Place: HN , , , constructed for donor 1 114 PHE N . Place: HA , , , constructed for donor 1 114 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 114 PHE CB . Place: HD1 , , , constructed for donor 1 114 PHE CD1 . Place: HD2 , , , constructed for donor 1 114 PHE CD2 . Place: HE1 , , , constructed for donor 1 114 PHE CE1 . Place: HE2 , , , constructed for donor 1 114 PHE CE2 . Place: HZ , , , constructed for donor 1 114 PHE CZ . Place: HN , , , constructed for donor 1 115 PHE N . Place: HA , , , constructed for donor 1 115 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 115 PHE CB . Place: HD1 , , , constructed for donor 1 115 PHE CD1 . Place: HD2 , , , constructed for donor 1 115 PHE CD2 . Place: HE1 , , , constructed for donor 1 115 PHE CE1 . Place: HE2 , , , constructed for donor 1 115 PHE CE2 . Place: HZ , , , constructed for donor 1 115 PHE CZ . Place: HN , , , constructed for donor 1 116 ILE N . Place: HA , , , constructed for donor 1 116 ILE CA . Place: HB , , , constructed for donor 1 116 ILE CB . Place: HG11,HG12, , constructed for donor 1 116 ILE CG1 . Place: HN , , , constructed for donor 1 117 ASN N . Place: HA , , , constructed for donor 1 117 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 117 ASN CB . Place: HN , , , constructed for donor 1 118 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 118 GLY CA . Place: HN , , , constructed for donor 1 119 SER N . Place: HA , , , constructed for donor 1 119 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 119 SER CB . Place: HN , , , constructed for donor 1 120 ASN N . Place: HA , , , constructed for donor 1 120 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 120 ASN CB . Place: HN , , , constructed for donor 1 121 TRP N . Place: HA , , , constructed for donor 1 121 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 121 TRP CB . Place: HE3 , , , constructed for donor 1 121 TRP CE3 . Place: HD1 , , , constructed for donor 1 121 TRP CD1 . Place: HE1 , , , constructed for donor 1 121 TRP NE1 . Place: HZ2 , , , constructed for donor 1 121 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 121 TRP CZ3 . Place: HH2 , , , constructed for donor 1 121 TRP CH2 . Place: HN , , , constructed for donor 1 122 GLU N . Place: HA , , , constructed for donor 1 122 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 122 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 122 GLU CG . Place: HN , , , constructed for donor 1 123 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 123 GLY CA . Place: HN , , , constructed for donor 1 124 ILE N . Place: HA , , , constructed for donor 1 124 ILE CA . Place: HB , , , constructed for donor 1 124 ILE CB . Place: HG11,HG12, , constructed for donor 1 124 ILE CG1 . Place: HN , , , constructed for donor 1 125 LEU N . Place: HA , , , constructed for donor 1 125 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 125 LEU CB . Place: HG , , , constructed for donor 1 125 LEU CG . Place: HN , , , constructed for donor 1 126 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 126 GLY CA . Place: HN , , , constructed for donor 1 127 LEU N . Place: HA , , , constructed for donor 1 127 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 127 LEU CB . Place: HG , , , constructed for donor 1 127 LEU CG . Place: HN , , , constructed for donor 1 128 ALA N . Place: HA , , , constructed for donor 1 128 ALA CA . Place: HN , , , constructed for donor 1 129 TYR N . Place: HA , , , constructed for donor 1 129 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 129 TYR CB . Place: HD1 , , , constructed for donor 1 129 TYR CD1 . Place: HE1 , , , constructed for donor 1 129 TYR CE1 . Place: HD2 , , , constructed for donor 1 129 TYR CD2 . Place: HE2 , , , constructed for donor 1 129 TYR CE2 . Place: HN , , , constructed for donor 1 130 ALA N . Place: HA , , , constructed for donor 1 130 ALA CA . Place: HN , , , constructed for donor 1 131 GLU N . Place: HA , , , constructed for donor 1 131 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 131 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 131 GLU CG . Place: HN , , , constructed for donor 1 132 ILE N . Place: HA , , , constructed for donor 1 132 ILE CA . Place: HB , , , constructed for donor 1 132 ILE CB . Place: HG11,HG12, , constructed for donor 1 132 ILE CG1 . Place: HN , , , constructed for donor 1 133 ALA N . Place: HA , , , constructed for donor 1 133 ALA CA . Place: HN , , , constructed for donor 1 134 ARG N . Place: HA , , , constructed for donor 1 134 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 134 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 134 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 134 ARG CD . Place: HE , , , constructed for donor 1 134 ARG NE . Place: HD1 ,HD2 , , constructed for donor 1 135 PRO CD . Place: HA , , , constructed for donor 1 135 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 135 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 135 PRO CG . Place: HN , , , constructed for donor 1 136 ASP N . Place: HA , , , constructed for donor 1 136 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 136 ASP CB . Place: HN , , , constructed for donor 1 137 ASP N . Place: HA , , , constructed for donor 1 137 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 137 ASP CB . Place: HN , , , constructed for donor 1 138 SER N . Place: HA , , , constructed for donor 1 138 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 138 SER CB . Place: HN , , , constructed for donor 1 139 LEU N . Place: HA , , , constructed for donor 1 139 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 139 LEU CB . Place: HG , , , constructed for donor 1 139 LEU CG . Place: HN , , , constructed for donor 1 140 GLU N . Place: HA , , , constructed for donor 1 140 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 140 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 140 GLU CG . Place: HD1 ,HD2 , , constructed for donor 1 141 PRO CD . Place: HA , , , constructed for donor 1 141 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 141 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 141 PRO CG . Place: HN , , , constructed for donor 1 142 PHE N . Place: HA , , , constructed for donor 1 142 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 142 PHE CB . Place: HD1 , , , constructed for donor 1 142 PHE CD1 . Place: HD2 , , , constructed for donor 1 142 PHE CD2 . Place: HE1 , , , constructed for donor 1 142 PHE CE1 . Place: HE2 , , , constructed for donor 1 142 PHE CE2 . Place: HZ , , , constructed for donor 1 142 PHE CZ . Place: HN , , , constructed for donor 1 143 PHE N . Place: HA , , , constructed for donor 1 143 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 143 PHE CB . Place: HD1 , , , constructed for donor 1 143 PHE CD1 . Place: HD2 , , , constructed for donor 1 143 PHE CD2 . Place: HE1 , , , constructed for donor 1 143 PHE CE1 . Place: HE2 , , , constructed for donor 1 143 PHE CE2 . Place: HZ , , , constructed for donor 1 143 PHE CZ . Place: HN , , , constructed for donor 1 144 ASP N . Place: HA , , , constructed for donor 1 144 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 144 ASP CB . Place: HN , , , constructed for donor 1 145 SER N . Place: HA , , , constructed for donor 1 145 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 145 SER CB . Place: HN , , , constructed for donor 1 146 LEU N . Place: HA , , , constructed for donor 1 146 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 146 LEU CB . Place: HG , , , constructed for donor 1 146 LEU CG . Place: HN , , , constructed for donor 1 147 VAL N . Place: HA , , , constructed for donor 1 147 VAL CA . Place: HB , , , constructed for donor 1 147 VAL CB . Place: HN , , , constructed for donor 1 148 LYS N . Place: HA , , , constructed for donor 1 148 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 148 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 148 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 148 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 148 LYS CE . Place: HN , , , constructed for donor 1 149 GLN N . Place: HA , , , constructed for donor 1 149 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 149 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 149 GLN CG . Place: HN , , , constructed for donor 1 150 THR N . Place: HA , , , constructed for donor 1 150 THR CA . Place: HB , , , constructed for donor 1 150 THR CB . Place: HN , , , constructed for donor 1 151 HIS N . Place: HA , , , constructed for donor 1 151 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 151 HIS CB . Place: HD2 , , , constructed for donor 1 151 HIS CD2 . Place: HD1 , , , constructed for donor 1 151 HIS ND1 . Place: HE1 , , , constructed for donor 1 151 HIS CE1 . Place: HN , , , constructed for donor 1 152 VAL N . Place: HA , , , constructed for donor 1 152 VAL CA . Place: HB , , , constructed for donor 1 152 VAL CB . Place: HD1 ,HD2 , , constructed for donor 1 153 PRO CD . Place: HA , , , constructed for donor 1 153 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 153 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 153 PRO CG . Place: HN , , , constructed for donor 1 154 ASN N . Place: HA , , , constructed for donor 1 154 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 154 ASN CB . Place: HN , , , constructed for donor 1 155 LEU N . Place: HA , , , constructed for donor 1 155 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 155 LEU CB . Place: HG , , , constructed for donor 1 155 LEU CG . Place: HN , , , constructed for donor 1 156 PHE N . Place: HA , , , constructed for donor 1 156 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 156 PHE CB . Place: HD1 , , , constructed for donor 1 156 PHE CD1 . Place: HD2 , , , constructed for donor 1 156 PHE CD2 . Place: HE1 , , , constructed for donor 1 156 PHE CE1 . Place: HE2 , , , constructed for donor 1 156 PHE CE2 . Place: HZ , , , constructed for donor 1 156 PHE CZ . Place: HN , , , constructed for donor 1 157 SER N . Place: HA , , , constructed for donor 1 157 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 157 SER CB . Place: HN , , , constructed for donor 1 158 LEU N . Place: HA , , , constructed for donor 1 158 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 158 LEU CB . Place: HG , , , constructed for donor 1 158 LEU CG . Place: HN , , , constructed for donor 1 159 GLN N . Place: HA , , , constructed for donor 1 159 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 159 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 159 GLN CG . Place: HN , , , constructed for donor 1 160 LEU N . Place: HA , , , constructed for donor 1 160 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 160 LEU CB . Place: HG , , , constructed for donor 1 160 LEU CG . Place: HN , , , constructed for donor 1 161 CYS N . Place: HA , , , constructed for donor 1 161 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 161 CYS CB . Place: HN , , , constructed for donor 1 162 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 162 GLY CA . Place: HN , , , constructed for donor 1 163 ALA N . Place: HA , , , constructed for donor 1 163 ALA CA . Place: HN , , , constructed for donor 1 164 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 164 GLY CA . Place: HN , , , constructed for donor 1 165 PHE N . Place: HA , , , constructed for donor 1 165 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 165 PHE CB . Place: HD1 , , , constructed for donor 1 165 PHE CD1 . Place: HD2 , , , constructed for donor 1 165 PHE CD2 . Place: HE1 , , , constructed for donor 1 165 PHE CE1 . Place: HE2 , , , constructed for donor 1 165 PHE CE2 . Place: HZ , , , constructed for donor 1 165 PHE CZ . Place: HD1 ,HD2 , , constructed for donor 1 166 PRO CD . Place: HA , , , constructed for donor 1 166 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 166 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 166 PRO CG . Place: HN , , , constructed for donor 1 167 LEU N . Place: HA , , , constructed for donor 1 167 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 167 LEU CB . Place: HG , , , constructed for donor 1 167 LEU CG . Place: HN , , , constructed for donor 1 168 ASN N . Place: HA , , , constructed for donor 1 168 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 168 ASN CB . Place: HN , , , constructed for donor 1 169 GLN N . Place: HA , , , constructed for donor 1 169 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 169 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 169 GLN CG . Place: HN , , , constructed for donor 1 170 SER N . Place: HA , , , constructed for donor 1 170 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 170 SER CB . Place: HN , , , constructed for donor 1 171 GLU N . Place: HA , , , constructed for donor 1 171 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 171 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 171 GLU CG . Place: HN , , , constructed for donor 1 172 VAL N . Place: HA , , , constructed for donor 1 172 VAL CA . Place: HB , , , constructed for donor 1 172 VAL CB . Place: HN , , , constructed for donor 1 173 LEU N . Place: HA , , , constructed for donor 1 173 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 173 LEU CB . Place: HG , , , constructed for donor 1 173 LEU CG . Place: HN , , , constructed for donor 1 174 ALA N . Place: HA , , , constructed for donor 1 174 ALA CA . Place: HN , , , constructed for donor 1 175 SER N . Place: HA , , , constructed for donor 1 175 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 175 SER CB . Place: HN , , , constructed for donor 1 176 VAL N . Place: HA , , , constructed for donor 1 176 VAL CA . Place: HB , , , constructed for donor 1 176 VAL CB . Place: HN , , , constructed for donor 1 177 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 177 GLY CA . Place: HN , , , constructed for donor 1 178 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 178 GLY CA . Place: HN , , , constructed for donor 1 179 SER N . Place: HA , , , constructed for donor 1 179 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 179 SER CB . Place: HN , , , constructed for donor 1 180 MET N . Place: HA , , , constructed for donor 1 180 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 180 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 180 MET CG . Place: HN , , , constructed for donor 1 181 ILE N . Place: HA , , , constructed for donor 1 181 ILE CA . Place: HB , , , constructed for donor 1 181 ILE CB . Place: HG11,HG12, , constructed for donor 1 181 ILE CG1 . Place: HN , , , constructed for donor 1 182 ILE N . Place: HA , , , constructed for donor 1 182 ILE CA . Place: HB , , , constructed for donor 1 182 ILE CB . Place: HG11,HG12, , constructed for donor 1 182 ILE CG1 . Place: HN , , , constructed for donor 1 183 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 183 GLY CA . Place: HN , , , constructed for donor 1 184 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 184 GLY CA . Place: HN , , , constructed for donor 1 185 ILE N . Place: HA , , , constructed for donor 1 185 ILE CA . Place: HB , , , constructed for donor 1 185 ILE CB . Place: HG11,HG12, , constructed for donor 1 185 ILE CG1 . Place: HN , , , constructed for donor 1 186 ASP N . Place: HA , , , constructed for donor 1 186 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 186 ASP CB . Place: HN , , , constructed for donor 1 187 HIS N . Place: HA , , , constructed for donor 1 187 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 187 HIS CB . Place: HD2 , , , constructed for donor 1 187 HIS CD2 . Place: HD1 , , , constructed for donor 1 187 HIS ND1 . Place: HE1 , , , constructed for donor 1 187 HIS CE1 . Place: HN , , , constructed for donor 1 188 SER N . Place: HA , , , constructed for donor 1 188 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 188 SER CB . Place: HN , , , constructed for donor 1 189 LEU N . Place: HA , , , constructed for donor 1 189 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 189 LEU CB . Place: HG , , , constructed for donor 1 189 LEU CG . Place: HN , , , constructed for donor 1 190 TYR N . Place: HA , , , constructed for donor 1 190 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 190 TYR CB . Place: HD1 , , , constructed for donor 1 190 TYR CD1 . Place: HE1 , , , constructed for donor 1 190 TYR CE1 . Place: HD2 , , , constructed for donor 1 190 TYR CD2 . Place: HE2 , , , constructed for donor 1 190 TYR CE2 . Place: HN , , , constructed for donor 1 191 THR N . Place: HA , , , constructed for donor 1 191 THR CA . Place: HB , , , constructed for donor 1 191 THR CB . Place: HN , , , constructed for donor 1 192 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 192 GLY CA . Place: HN , , , constructed for donor 1 193 SER N . Place: HA , , , constructed for donor 1 193 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 193 SER CB . Place: HN , , , constructed for donor 1 194 LEU N . Place: HA , , , constructed for donor 1 194 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 194 LEU CB . Place: HG , , , constructed for donor 1 194 LEU CG . Place: HN , , , constructed for donor 1 195 TRP N . Place: HA , , , constructed for donor 1 195 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 195 TRP CB . Place: HE3 , , , constructed for donor 1 195 TRP CE3 . Place: HD1 , , , constructed for donor 1 195 TRP CD1 . Place: HE1 , , , constructed for donor 1 195 TRP NE1 . Place: HZ2 , , , constructed for donor 1 195 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 195 TRP CZ3 . Place: HH2 , , , constructed for donor 1 195 TRP CH2 . Place: HN , , , constructed for donor 1 196 TYR N . Place: HA , , , constructed for donor 1 196 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 196 TYR CB . Place: HD1 , , , constructed for donor 1 196 TYR CD1 . Place: HE1 , , , constructed for donor 1 196 TYR CE1 . Place: HD2 , , , constructed for donor 1 196 TYR CD2 . Place: HE2 , , , constructed for donor 1 196 TYR CE2 . Place: HN , , , constructed for donor 1 197 THR N . Place: HA , , , constructed for donor 1 197 THR CA . Place: HB , , , constructed for donor 1 197 THR CB . Place: HD1 ,HD2 , , constructed for donor 1 198 PRO CD . Place: HA , , , constructed for donor 1 198 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 198 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 198 PRO CG . Place: HN , , , constructed for donor 1 199 ILE N . Place: HA , , , constructed for donor 1 199 ILE CA . Place: HB , , , constructed for donor 1 199 ILE CB . Place: HG11,HG12, , constructed for donor 1 199 ILE CG1 . Place: HN , , , constructed for donor 1 200 ARG N . Place: HA , , , constructed for donor 1 200 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 200 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 200 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 200 ARG CD . Place: HE , , , constructed for donor 1 200 ARG NE . Place: HN , , , constructed for donor 1 201 ARG N . Place: HA , , , constructed for donor 1 201 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 201 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 201 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 201 ARG CD . Place: HE , , , constructed for donor 1 201 ARG NE . Place: HN , , , constructed for donor 1 202 GLU N . Place: HA , , , constructed for donor 1 202 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 202 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 202 GLU CG . Place: HN , , , constructed for donor 1 203 TRP N . Place: HA , , , constructed for donor 1 203 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 203 TRP CB . Place: HE3 , , , constructed for donor 1 203 TRP CE3 . Place: HD1 , , , constructed for donor 1 203 TRP CD1 . Place: HE1 , , , constructed for donor 1 203 TRP NE1 . Place: HZ2 , , , constructed for donor 1 203 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 203 TRP CZ3 . Place: HH2 , , , constructed for donor 1 203 TRP CH2 . Place: HN , , , constructed for donor 1 204 TYR N . Place: HA , , , constructed for donor 1 204 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 204 TYR CB . Place: HD1 , , , constructed for donor 1 204 TYR CD1 . Place: HE1 , , , constructed for donor 1 204 TYR CE1 . Place: HD2 , , , constructed for donor 1 204 TYR CD2 . Place: HE2 , , , constructed for donor 1 204 TYR CE2 . Place: HN , , , constructed for donor 1 205 TYR N . Place: HA , , , constructed for donor 1 205 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 205 TYR CB . Place: HD1 , , , constructed for donor 1 205 TYR CD1 . Place: HE1 , , , constructed for donor 1 205 TYR CE1 . Place: HD2 , , , constructed for donor 1 205 TYR CD2 . Place: HE2 , , , constructed for donor 1 205 TYR CE2 . Place: HN , , , constructed for donor 1 206 GLU N . Place: HA , , , constructed for donor 1 206 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 206 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 206 GLU CG . Place: HN , , , constructed for donor 1 207 VAL N . Place: HA , , , constructed for donor 1 207 VAL CA . Place: HB , , , constructed for donor 1 207 VAL CB . Place: HN , , , constructed for donor 1 208 ILE N . Place: HA , , , constructed for donor 1 208 ILE CA . Place: HB , , , constructed for donor 1 208 ILE CB . Place: HG11,HG12, , constructed for donor 1 208 ILE CG1 . Place: HN , , , constructed for donor 1 209 ILE N . Place: HA , , , constructed for donor 1 209 ILE CA . Place: HB , , , constructed for donor 1 209 ILE CB . Place: HG11,HG12, , constructed for donor 1 209 ILE CG1 . Place: HN , , , constructed for donor 1 210 VAL N . Place: HA , , , constructed for donor 1 210 VAL CA . Place: HB , , , constructed for donor 1 210 VAL CB . Place: HN , , , constructed for donor 1 211 ARG N . Place: HA , , , constructed for donor 1 211 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 211 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 211 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 211 ARG CD . Place: HE , , , constructed for donor 1 211 ARG NE . Place: HN , , , constructed for donor 1 212 VAL N . Place: HA , , , constructed for donor 1 212 VAL CA . Place: HB , , , constructed for donor 1 212 VAL CB . Place: HN , , , constructed for donor 1 213 GLU N . Place: HA , , , constructed for donor 1 213 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 213 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 213 GLU CG . Place: HN , , , constructed for donor 1 214 ILE N . Place: HA , , , constructed for donor 1 214 ILE CA . Place: HB , , , constructed for donor 1 214 ILE CB . Place: HG11,HG12, , constructed for donor 1 214 ILE CG1 . Place: HN , , , constructed for donor 1 215 ASN N . Place: HA , , , constructed for donor 1 215 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 215 ASN CB . Place: HN , , , constructed for donor 1 216 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 216 GLY CA . Place: HN , , , constructed for donor 1 217 GLN N . Place: HA , , , constructed for donor 1 217 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 217 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 217 GLN CG . Place: HN , , , constructed for donor 1 218 ASP N . Place: HA , , , constructed for donor 1 218 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 218 ASP CB . Place: HN , , , constructed for donor 1 219 LEU N . Place: HA , , , constructed for donor 1 219 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 219 LEU CB . Place: HG , , , constructed for donor 1 219 LEU CG . Place: HN , , , constructed for donor 1 220 LYS N . Place: HA , , , constructed for donor 1 220 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 220 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 220 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 220 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 220 LYS CE . Place: HN , , , constructed for donor 1 221 MET N . Place: HA , , , constructed for donor 1 221 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 221 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 221 MET CG . Place: HN , , , constructed for donor 1 222 ASP N . Place: HA , , , constructed for donor 1 222 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 222 ASP CB . Place: HN , , , constructed for donor 1 223 CYS N . Place: HA , , , constructed for donor 1 223 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 223 CYS CB . Place: HN , , , constructed for donor 1 224 LYS N . Place: HA , , , constructed for donor 1 224 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 224 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 224 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 224 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 224 LYS CE . Place: HN , , , constructed for donor 1 225 GLU N . Place: HA , , , constructed for donor 1 225 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 225 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 225 GLU CG . Place: HN , , , constructed for donor 1 226 TYR N . Place: HA , , , constructed for donor 1 226 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 226 TYR CB . Place: HD1 , , , constructed for donor 1 226 TYR CD1 . Place: HE1 , , , constructed for donor 1 226 TYR CE1 . Place: HD2 , , , constructed for donor 1 226 TYR CD2 . Place: HE2 , , , constructed for donor 1 226 TYR CE2 . Place: HN , , , constructed for donor 1 227 ASN N . Place: HA , , , constructed for donor 1 227 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 227 ASN CB . Place: HN , , , constructed for donor 1 228 TYR N . Place: HA , , , constructed for donor 1 228 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 228 TYR CB . Place: HD1 , , , constructed for donor 1 228 TYR CD1 . Place: HE1 , , , constructed for donor 1 228 TYR CE1 . Place: HD2 , , , constructed for donor 1 228 TYR CD2 . Place: HE2 , , , constructed for donor 1 228 TYR CE2 . Place: HN , , , constructed for donor 1 229 ASP N . Place: HA , , , constructed for donor 1 229 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 229 ASP CB . Place: HN , , , constructed for donor 1 230 LYS N . Place: HA , , , constructed for donor 1 230 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 230 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 230 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 230 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 230 LYS CE . Place: HN , , , constructed for donor 1 231 SER N . Place: HA , , , constructed for donor 1 231 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 231 SER CB . Place: HN , , , constructed for donor 1 232 ILE N . Place: HA , , , constructed for donor 1 232 ILE CA . Place: HB , , , constructed for donor 1 232 ILE CB . Place: HG11,HG12, , constructed for donor 1 232 ILE CG1 . Place: HN , , , constructed for donor 1 233 VAL N . Place: HA , , , constructed for donor 1 233 VAL CA . Place: HB , , , constructed for donor 1 233 VAL CB . Place: HN , , , constructed for donor 1 234 ASP N . Place: HA , , , constructed for donor 1 234 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 234 ASP CB . Place: HN , , , constructed for donor 1 235 SER N . Place: HA , , , constructed for donor 1 235 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 235 SER CB . Place: HN , , , constructed for donor 1 236 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 236 GLY CA . Place: HN , , , constructed for donor 1 237 THR N . Place: HA , , , constructed for donor 1 237 THR CA . Place: HB , , , constructed for donor 1 237 THR CB . Place: HN , , , constructed for donor 1 238 THR N . Place: HA , , , constructed for donor 1 238 THR CA . Place: HB , , , constructed for donor 1 238 THR CB . Place: HN , , , constructed for donor 1 239 ASN N . Place: HA , , , constructed for donor 1 239 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 239 ASN CB . Place: HN , , , constructed for donor 1 240 LEU N . Place: HA , , , constructed for donor 1 240 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 240 LEU CB . Place: HG , , , constructed for donor 1 240 LEU CG . Place: HN , , , constructed for donor 1 241 ARG N . Place: HA , , , constructed for donor 1 241 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 241 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 241 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 241 ARG CD . Place: HE , , , constructed for donor 1 241 ARG NE . Place: HN , , , constructed for donor 1 242 LEU N . Place: HA , , , constructed for donor 1 242 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 242 LEU CB . Place: HG , , , constructed for donor 1 242 LEU CG . Place: HD1 ,HD2 , , constructed for donor 1 243 PRO CD . Place: HA , , , constructed for donor 1 243 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 243 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 243 PRO CG . Place: HN , , , constructed for donor 1 244 LYS N . Place: HA , , , constructed for donor 1 244 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 244 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 244 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 244 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 244 LYS CE . Place: HN , , , constructed for donor 1 245 LYS N . Place: HA , , , constructed for donor 1 245 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 245 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 245 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 245 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 245 LYS CE . Place: HN , , , constructed for donor 1 246 VAL N . Place: HA , , , constructed for donor 1 246 VAL CA . Place: HB , , , constructed for donor 1 246 VAL CB . Place: HN , , , constructed for donor 1 247 PHE N . Place: HA , , , constructed for donor 1 247 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 247 PHE CB . Place: HD1 , , , constructed for donor 1 247 PHE CD1 . Place: HD2 , , , constructed for donor 1 247 PHE CD2 . Place: HE1 , , , constructed for donor 1 247 PHE CE1 . Place: HE2 , , , constructed for donor 1 247 PHE CE2 . Place: HZ , , , constructed for donor 1 247 PHE CZ . Place: HN , , , constructed for donor 1 248 GLU N . Place: HA , , , constructed for donor 1 248 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 248 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 248 GLU CG . Place: HN , , , constructed for donor 1 249 ALA N . Place: HA , , , constructed for donor 1 249 ALA CA . Place: HN , , , constructed for donor 1 250 ALA N . Place: HA , , , constructed for donor 1 250 ALA CA . Place: HN , , , constructed for donor 1 251 VAL N . Place: HA , , , constructed for donor 1 251 VAL CA . Place: HB , , , constructed for donor 1 251 VAL CB . Place: HN , , , constructed for donor 1 252 LYS N . Place: HA , , , constructed for donor 1 252 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 252 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 252 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 252 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 252 LYS CE . Place: HN , , , constructed for donor 1 253 SER N . Place: HA , , , constructed for donor 1 253 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 253 SER CB . Place: HN , , , constructed for donor 1 254 ILE N . Place: HA , , , constructed for donor 1 254 ILE CA . Place: HB , , , constructed for donor 1 254 ILE CB . Place: HG11,HG12, , constructed for donor 1 254 ILE CG1 . Place: HN , , , constructed for donor 1 255 LYS N . Place: HA , , , constructed for donor 1 255 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 255 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 255 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 255 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 255 LYS CE . Place: HN , , , constructed for donor 1 256 ALA N . Place: HA , , , constructed for donor 1 256 ALA CA . Place: HN , , , constructed for donor 1 257 ALA N . Place: HA , , , constructed for donor 1 257 ALA CA . Place: HN , , , constructed for donor 1 258 SER N . Place: HA , , , constructed for donor 1 258 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 258 SER CB . Place: HN , , , constructed for donor 1 259 SER N . Place: HA , , , constructed for donor 1 259 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 259 SER CB . Place: HN , , , constructed for donor 1 260 THR N . Place: HA , , , constructed for donor 1 260 THR CA . Place: HB , , , constructed for donor 1 260 THR CB . Place: HN , , , constructed for donor 1 261 GLU N . Place: HA , , , constructed for donor 1 261 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 261 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 261 GLU CG . Place: HN , , , constructed for donor 1 262 LYS N . Place: HA , , , constructed for donor 1 262 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 262 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 262 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 262 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 262 LYS CE . Place: HN , , , constructed for donor 1 263 PHE N . Place: HA , , , constructed for donor 1 263 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 263 PHE CB . Place: HD1 , , , constructed for donor 1 263 PHE CD1 . Place: HD2 , , , constructed for donor 1 263 PHE CD2 . Place: HE1 , , , constructed for donor 1 263 PHE CE1 . Place: HE2 , , , constructed for donor 1 263 PHE CE2 . Place: HZ , , , constructed for donor 1 263 PHE CZ . Place: HD1 ,HD2 , , constructed for donor 1 264 PRO CD . Place: HA , , , constructed for donor 1 264 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 264 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 264 PRO CG . Place: HN , , , constructed for donor 1 265 ASP N . Place: HA , , , constructed for donor 1 265 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 265 ASP CB . Place: HN , , , constructed for donor 1 266 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 266 GLY CA . Place: HN , , , constructed for donor 1 267 PHE N . Place: HA , , , constructed for donor 1 267 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 267 PHE CB . Place: HD1 , , , constructed for donor 1 267 PHE CD1 . Place: HD2 , , , constructed for donor 1 267 PHE CD2 . Place: HE1 , , , constructed for donor 1 267 PHE CE1 . Place: HE2 , , , constructed for donor 1 267 PHE CE2 . Place: HZ , , , constructed for donor 1 267 PHE CZ . Place: HN , , , constructed for donor 1 268 TRP N . Place: HA , , , constructed for donor 1 268 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 268 TRP CB . Place: HE3 , , , constructed for donor 1 268 TRP CE3 . Place: HD1 , , , constructed for donor 1 268 TRP CD1 . Place: HE1 , , , constructed for donor 1 268 TRP NE1 . Place: HZ2 , , , constructed for donor 1 268 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 268 TRP CZ3 . Place: HH2 , , , constructed for donor 1 268 TRP CH2 . Place: HN , , , constructed for donor 1 269 LEU N . Place: HA , , , constructed for donor 1 269 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 269 LEU CB . Place: HG , , , constructed for donor 1 269 LEU CG . Place: HN , , , constructed for donor 1 270 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 270 GLY CA . Place: HN , , , constructed for donor 1 271 GLU N . Place: HA , , , constructed for donor 1 271 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 271 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 271 GLU CG . Place: HN , , , constructed for donor 1 272 GLN N . Place: HA , , , constructed for donor 1 272 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 272 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 272 GLN CG . Place: HN , , , constructed for donor 1 273 LEU N . Place: HA , , , constructed for donor 1 273 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 273 LEU CB . Place: HG , , , constructed for donor 1 273 LEU CG . Place: HN , , , constructed for donor 1 274 VAL N . Place: HA , , , constructed for donor 1 274 VAL CA . Place: HB , , , constructed for donor 1 274 VAL CB . Place: HN , , , constructed for donor 1 275 CYS N . Place: HA , , , constructed for donor 1 275 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 275 CYS CB . Place: HN , , , constructed for donor 1 276 TRP N . Place: HA , , , constructed for donor 1 276 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 276 TRP CB . Place: HE3 , , , constructed for donor 1 276 TRP CE3 . Place: HD1 , , , constructed for donor 1 276 TRP CD1 . Place: HE1 , , , constructed for donor 1 276 TRP NE1 . Place: HZ2 , , , constructed for donor 1 276 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 276 TRP CZ3 . Place: HH2 , , , constructed for donor 1 276 TRP CH2 . Place: HN , , , constructed for donor 1 277 GLN N . Place: HA , , , constructed for donor 1 277 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 277 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 277 GLN CG . Place: HN , , , constructed for donor 1 278 ALA N . Place: HA , , , constructed for donor 1 278 ALA CA . Place: HN , , , constructed for donor 1 279 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 279 GLY CA . Place: HN , , , constructed for donor 1 280 THR N . Place: HA , , , constructed for donor 1 280 THR CA . Place: HB , , , constructed for donor 1 280 THR CB . Place: HN , , , constructed for donor 1 281 THR N . Place: HA , , , constructed for donor 1 281 THR CA . Place: HB , , , constructed for donor 1 281 THR CB . Place: HD1 ,HD2 , , constructed for donor 1 282 PRO CD . Place: HA , , , constructed for donor 1 282 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 282 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 282 PRO CG . Place: HN , , , constructed for donor 1 283 TRP N . Place: HA , , , constructed for donor 1 283 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 283 TRP CB . Place: HE3 , , , constructed for donor 1 283 TRP CE3 . Place: HD1 , , , constructed for donor 1 283 TRP CD1 . Place: HE1 , , , constructed for donor 1 283 TRP NE1 . Place: HZ2 , , , constructed for donor 1 283 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 283 TRP CZ3 . Place: HH2 , , , constructed for donor 1 283 TRP CH2 . Place: HN , , , constructed for donor 1 284 ASN N . Place: HA , , , constructed for donor 1 284 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 284 ASN CB . Place: HN , , , constructed for donor 1 285 ILE N . Place: HA , , , constructed for donor 1 285 ILE CA . Place: HB , , , constructed for donor 1 285 ILE CB . Place: HG11,HG12, , constructed for donor 1 285 ILE CG1 . Place: HN , , , constructed for donor 1 286 PHE N . Place: HA , , , constructed for donor 1 286 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 286 PHE CB . Place: HD1 , , , constructed for donor 1 286 PHE CD1 . Place: HD2 , , , constructed for donor 1 286 PHE CD2 . Place: HE1 , , , constructed for donor 1 286 PHE CE1 . Place: HE2 , , , constructed for donor 1 286 PHE CE2 . Place: HZ , , , constructed for donor 1 286 PHE CZ . Place: HD1 ,HD2 , , constructed for donor 1 287 PRO CD . Place: HA , , , constructed for donor 1 287 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 287 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 287 PRO CG . Place: HN , , , constructed for donor 1 288 VAL N . Place: HA , , , constructed for donor 1 288 VAL CA . Place: HB , , , constructed for donor 1 288 VAL CB . Place: HN , , , constructed for donor 1 289 ILE N . Place: HA , , , constructed for donor 1 289 ILE CA . Place: HB , , , constructed for donor 1 289 ILE CB . Place: HG11,HG12, , constructed for donor 1 289 ILE CG1 . Place: HN , , , constructed for donor 1 290 SER N . Place: HA , , , constructed for donor 1 290 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 290 SER CB . Place: HN , , , constructed for donor 1 291 LEU N . Place: HA , , , constructed for donor 1 291 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 291 LEU CB . Place: HG , , , constructed for donor 1 291 LEU CG . Place: HN , , , constructed for donor 1 292 TYR N . Place: HA , , , constructed for donor 1 292 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 292 TYR CB . Place: HD1 , , , constructed for donor 1 292 TYR CD1 . Place: HE1 , , , constructed for donor 1 292 TYR CE1 . Place: HD2 , , , constructed for donor 1 292 TYR CD2 . Place: HE2 , , , constructed for donor 1 292 TYR CE2 . Place: HN , , , constructed for donor 1 293 LEU N . Place: HA , , , constructed for donor 1 293 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 293 LEU CB . Place: HG , , , constructed for donor 1 293 LEU CG . Place: HN , , , constructed for donor 1 294 MET N . Place: HA , , , constructed for donor 1 294 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 294 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 294 MET CG . Place: HN , , , constructed for donor 1 295 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 295 GLY CA . Place: HN , , , constructed for donor 1 296 GLU N . Place: HA , , , constructed for donor 1 296 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 296 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 296 GLU CG . Place: HN , , , constructed for donor 1 297 VAL N . Place: HA , , , constructed for donor 1 297 VAL CA . Place: HB , , , constructed for donor 1 297 VAL CB . Place: HN , , , constructed for donor 1 298 THR N . Place: HA , , , constructed for donor 1 298 THR CA . Place: HB , , , constructed for donor 1 298 THR CB . Place: HN , , , constructed for donor 1 299 ASN N . Place: HA , , , constructed for donor 1 299 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 299 ASN CB . Place: HN , , , constructed for donor 1 300 GLN N . Place: HA , , , constructed for donor 1 300 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 300 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 300 GLN CG . Place: HN , , , constructed for donor 1 301 SER N . Place: HA , , , constructed for donor 1 301 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 301 SER CB . Place: HN , , , constructed for donor 1 302 PHE N . Place: HA , , , constructed for donor 1 302 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 302 PHE CB . Place: HD1 , , , constructed for donor 1 302 PHE CD1 . Place: HD2 , , , constructed for donor 1 302 PHE CD2 . Place: HE1 , , , constructed for donor 1 302 PHE CE1 . Place: HE2 , , , constructed for donor 1 302 PHE CE2 . Place: HZ , , , constructed for donor 1 302 PHE CZ . Place: HN , , , constructed for donor 1 303 ARG N . Place: HA , , , constructed for donor 1 303 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 303 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 303 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 303 ARG CD . Place: HE , , , constructed for donor 1 303 ARG NE . Place: HN , , , constructed for donor 1 304 ILE N . Place: HA , , , constructed for donor 1 304 ILE CA . Place: HB , , , constructed for donor 1 304 ILE CB . Place: HG11,HG12, , constructed for donor 1 304 ILE CG1 . Place: HN , , , constructed for donor 1 305 THR N . Place: HA , , , constructed for donor 1 305 THR CA . Place: HB , , , constructed for donor 1 305 THR CB . Place: HN , , , constructed for donor 1 306 ILE N . Place: HA , , , constructed for donor 1 306 ILE CA . Place: HB , , , constructed for donor 1 306 ILE CB . Place: HG11,HG12, , constructed for donor 1 306 ILE CG1 . Place: HN , , , constructed for donor 1 307 LEU N . Place: HA , , , constructed for donor 1 307 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 307 LEU CB . Place: HG , , , constructed for donor 1 307 LEU CG . Place: HD1 ,HD2 , , constructed for donor 1 308 PRO CD . Place: HA , , , constructed for donor 1 308 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 308 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 308 PRO CG . Place: HN , , , constructed for donor 1 309 GLN N . Place: HA , , , constructed for donor 1 309 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 309 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 309 GLN CG . Place: HN , , , constructed for donor 1 310 GLN N . Place: HA , , , constructed for donor 1 310 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 310 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 310 GLN CG . Place: HN , , , constructed for donor 1 311 TYR N . Place: HA , , , constructed for donor 1 311 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 311 TYR CB . Place: HD1 , , , constructed for donor 1 311 TYR CD1 . Place: HE1 , , , constructed for donor 1 311 TYR CE1 . Place: HD2 , , , constructed for donor 1 311 TYR CD2 . Place: HE2 , , , constructed for donor 1 311 TYR CE2 . Place: HN , , , constructed for donor 1 312 LEU N . Place: HA , , , constructed for donor 1 312 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 312 LEU CB . Place: HG , , , constructed for donor 1 312 LEU CG . Place: HN , , , constructed for donor 1 313 ARG N . Place: HA , , , constructed for donor 1 313 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 313 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 313 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 313 ARG CD . Place: HE , , , constructed for donor 1 313 ARG NE . Place: HD1 ,HD2 , , constructed for donor 1 314 PRO CD . Place: HA , , , constructed for donor 1 314 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 314 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 314 PRO CG . Place: HN , , , constructed for donor 1 315 VAL N . Place: HA , , , constructed for donor 1 315 VAL CA . Place: HB , , , constructed for donor 1 315 VAL CB . Place: HN , , , constructed for donor 1 316 GLU N . Place: HA , , , constructed for donor 1 316 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 316 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 316 GLU CG . Place: HN , , , constructed for donor 1 317 ASP N . Place: HA , , , constructed for donor 1 317 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 317 ASP CB . Place: HN , , , constructed for donor 1 318 VAL N . Place: HA , , , constructed for donor 1 318 VAL CA . Place: HB , , , constructed for donor 1 318 VAL CB . Place: HN , , , constructed for donor 1 319 ALA N . Place: HA , , , constructed for donor 1 319 ALA CA . Place: HN , , , constructed for donor 1 320 THR N . Place: HA , , , constructed for donor 1 320 THR CA . Place: HB , , , constructed for donor 1 320 THR CB . Place: HN , , , constructed for donor 1 321 SER N . Place: HA , , , constructed for donor 1 321 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 321 SER CB . Place: HN , , , constructed for donor 1 322 GLN N . Place: HA , , , constructed for donor 1 322 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 322 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 322 GLN CG . Place: HN , , , constructed for donor 1 323 ASP N . Place: HA , , , constructed for donor 1 323 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 323 ASP CB . Place: HN , , , constructed for donor 1 324 ASP N . Place: HA , , , constructed for donor 1 324 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 324 ASP CB . Place: HN , , , constructed for donor 1 325 CYS N . Place: HA , , , constructed for donor 1 325 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 325 CYS CB . Place: HN , , , constructed for donor 1 326 TYR N . Place: HA , , , constructed for donor 1 326 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 326 TYR CB . Place: HD1 , , , constructed for donor 1 326 TYR CD1 . Place: HE1 , , , constructed for donor 1 326 TYR CE1 . Place: HD2 , , , constructed for donor 1 326 TYR CD2 . Place: HE2 , , , constructed for donor 1 326 TYR CE2 . Place: HN , , , constructed for donor 1 327 LYS N . Place: HA , , , constructed for donor 1 327 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 327 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 327 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 327 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 327 LYS CE . Place: HN , , , constructed for donor 1 328 PHE N . Place: HA , , , constructed for donor 1 328 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 328 PHE CB . Place: HD1 , , , constructed for donor 1 328 PHE CD1 . Place: HD2 , , , constructed for donor 1 328 PHE CD2 . Place: HE1 , , , constructed for donor 1 328 PHE CE1 . Place: HE2 , , , constructed for donor 1 328 PHE CE2 . Place: HZ , , , constructed for donor 1 328 PHE CZ . Place: HN , , , constructed for donor 1 329 ALA N . Place: HA , , , constructed for donor 1 329 ALA CA . Place: HN , , , constructed for donor 1 330 ILE N . Place: HA , , , constructed for donor 1 330 ILE CA . Place: HB , , , constructed for donor 1 330 ILE CB . Place: HG11,HG12, , constructed for donor 1 330 ILE CG1 . Place: HN , , , constructed for donor 1 331 SER N . Place: HA , , , constructed for donor 1 331 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 331 SER CB . Place: HN , , , constructed for donor 1 332 GLN N . Place: HA , , , constructed for donor 1 332 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 332 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 332 GLN CG . Place: HN , , , constructed for donor 1 333 SER N . Place: HA , , , constructed for donor 1 333 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 333 SER CB . Place: HN , , , constructed for donor 1 334 SER N . Place: HA , , , constructed for donor 1 334 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 334 SER CB . Place: HN , , , constructed for donor 1 335 THR N . Place: HA , , , constructed for donor 1 335 THR CA . Place: HB , , , constructed for donor 1 335 THR CB . Place: HN , , , constructed for donor 1 336 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 336 GLY CA . Place: HN , , , constructed for donor 1 337 THR N . Place: HA , , , constructed for donor 1 337 THR CA . Place: HB , , , constructed for donor 1 337 THR CB . Place: HN , , , constructed for donor 1 338 VAL N . Place: HA , , , constructed for donor 1 338 VAL CA . Place: HB , , , constructed for donor 1 338 VAL CB . Place: HN , , , constructed for donor 1 339 MET N . Place: HA , , , constructed for donor 1 339 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 339 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 339 MET CG . Place: HN , , , constructed for donor 1 340 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 340 GLY CA . Place: HN , , , constructed for donor 1 341 ALA N . Place: HA , , , constructed for donor 1 341 ALA CA . Place: HN , , , constructed for donor 1 342 VAL N . Place: HA , , , constructed for donor 1 342 VAL CA . Place: HB , , , constructed for donor 1 342 VAL CB . Place: HN , , , constructed for donor 1 343 ILE N . Place: HA , , , constructed for donor 1 343 ILE CA . Place: HB , , , constructed for donor 1 343 ILE CB . Place: HG11,HG12, , constructed for donor 1 343 ILE CG1 . Place: HN , , , constructed for donor 1 344 MET N . Place: HA , , , constructed for donor 1 344 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 344 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 344 MET CG . Place: HN , , , constructed for donor 1 345 GLU N . Place: HA , , , constructed for donor 1 345 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 345 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 345 GLU CG . Place: HN , , , constructed for donor 1 346 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 346 GLY CA . Place: HN , , , constructed for donor 1 347 PHE N . Place: HA , , , constructed for donor 1 347 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 347 PHE CB . Place: HD1 , , , constructed for donor 1 347 PHE CD1 . Place: HD2 , , , constructed for donor 1 347 PHE CD2 . Place: HE1 , , , constructed for donor 1 347 PHE CE1 . Place: HE2 , , , constructed for donor 1 347 PHE CE2 . Place: HZ , , , constructed for donor 1 347 PHE CZ . Place: HN , , , constructed for donor 1 348 TYR N . Place: HA , , , constructed for donor 1 348 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 348 TYR CB . Place: HD1 , , , constructed for donor 1 348 TYR CD1 . Place: HE1 , , , constructed for donor 1 348 TYR CE1 . Place: HD2 , , , constructed for donor 1 348 TYR CD2 . Place: HE2 , , , constructed for donor 1 348 TYR CE2 . Place: HN , , , constructed for donor 1 349 VAL N . Place: HA , , , constructed for donor 1 349 VAL CA . Place: HB , , , constructed for donor 1 349 VAL CB . Place: HN , , , constructed for donor 1 350 VAL N . Place: HA , , , constructed for donor 1 350 VAL CA . Place: HB , , , constructed for donor 1 350 VAL CB . Place: HN , , , constructed for donor 1 351 PHE N . Place: HA , , , constructed for donor 1 351 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 351 PHE CB . Place: HD1 , , , constructed for donor 1 351 PHE CD1 . Place: HD2 , , , constructed for donor 1 351 PHE CD2 . Place: HE1 , , , constructed for donor 1 351 PHE CE1 . Place: HE2 , , , constructed for donor 1 351 PHE CE2 . Place: HZ , , , constructed for donor 1 351 PHE CZ . Place: HN , , , constructed for donor 1 352 ASP N . Place: HA , , , constructed for donor 1 352 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 352 ASP CB . Place: HN , , , constructed for donor 1 353 ARG N . Place: HA , , , constructed for donor 1 353 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 353 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 353 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 353 ARG CD . Place: HE , , , constructed for donor 1 353 ARG NE . Place: HN , , , constructed for donor 1 354 ALA N . Place: HA , , , constructed for donor 1 354 ALA CA . Place: HN , , , constructed for donor 1 355 ARG N . Place: HA , , , constructed for donor 1 355 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 355 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 355 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 355 ARG CD . Place: HE , , , constructed for donor 1 355 ARG NE . Place: HN , , , constructed for donor 1 356 LYS N . Place: HA , , , constructed for donor 1 356 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 356 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 356 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 356 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 356 LYS CE . Place: HN , , , constructed for donor 1 357 ARG N . Place: HA , , , constructed for donor 1 357 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 357 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 357 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 357 ARG CD . Place: HE , , , constructed for donor 1 357 ARG NE . Place: HN , , , constructed for donor 1 358 ILE N . Place: HA , , , constructed for donor 1 358 ILE CA . Place: HB , , , constructed for donor 1 358 ILE CB . Place: HG11,HG12, , constructed for donor 1 358 ILE CG1 . Place: HN , , , constructed for donor 1 359 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 359 GLY CA . Place: HN , , , constructed for donor 1 360 PHE N . Place: HA , , , constructed for donor 1 360 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 360 PHE CB . Place: HD1 , , , constructed for donor 1 360 PHE CD1 . Place: HD2 , , , constructed for donor 1 360 PHE CD2 . Place: HE1 , , , constructed for donor 1 360 PHE CE1 . Place: HE2 , , , constructed for donor 1 360 PHE CE2 . Place: HZ , , , constructed for donor 1 360 PHE CZ . Place: HN , , , constructed for donor 1 361 ALA N . Place: HA , , , constructed for donor 1 361 ALA CA . Place: HN , , , constructed for donor 1 362 VAL N . Place: HA , , , constructed for donor 1 362 VAL CA . Place: HB , , , constructed for donor 1 362 VAL CB . Place: HN , , , constructed for donor 1 363 SER N . Place: HA , , , constructed for donor 1 363 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 363 SER CB . Place: HN , , , constructed for donor 1 364 ALA N . Place: HA , , , constructed for donor 1 364 ALA CA . Place: HN , , , constructed for donor 1 365 CYS N . Place: HA , , , constructed for donor 1 365 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 365 CYS CB . Place: HN , , , constructed for donor 1 366 HIS N . Place: HA , , , constructed for donor 1 366 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 366 HIS CB . Place: HD2 , , , constructed for donor 1 366 HIS CD2 . Place: HD1 , , , constructed for donor 1 366 HIS ND1 . Place: HE1 , , , constructed for donor 1 366 HIS CE1 . Place: HN , , , constructed for donor 1 367 VAL N . Place: HA , , , constructed for donor 1 367 VAL CA . Place: HB , , , constructed for donor 1 367 VAL CB . Place: HN , , , constructed for donor 1 368 HIS N . Place: HA , , , constructed for donor 1 368 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 368 HIS CB . Place: HD2 , , , constructed for donor 1 368 HIS CD2 . Place: HD1 , , , constructed for donor 1 368 HIS ND1 . Place: HE1 , , , constructed for donor 1 368 HIS CE1 . Place: HN , , , constructed for donor 1 369 ASP N . Place: HA , , , constructed for donor 1 369 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 369 ASP CB . Place: HN , , , constructed for donor 1 370 GLU N . Place: HA , , , constructed for donor 1 370 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 370 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 370 GLU CG . Place: HN , , , constructed for donor 1 371 PHE N . Place: HA , , , constructed for donor 1 371 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 371 PHE CB . Place: HD1 , , , constructed for donor 1 371 PHE CD1 . Place: HD2 , , , constructed for donor 1 371 PHE CD2 . Place: HE1 , , , constructed for donor 1 371 PHE CE1 . Place: HE2 , , , constructed for donor 1 371 PHE CE2 . Place: HZ , , , constructed for donor 1 371 PHE CZ . Place: HN , , , constructed for donor 1 372 ARG N . Place: HA , , , constructed for donor 1 372 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 372 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 372 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 372 ARG CD . Place: HE , , , constructed for donor 1 372 ARG NE . Place: HN , , , constructed for donor 1 373 THR N . Place: HA , , , constructed for donor 1 373 THR CA . Place: HB , , , constructed for donor 1 373 THR CB . Place: HN , , , constructed for donor 1 374 ALA N . Place: HA , , , constructed for donor 1 374 ALA CA . Place: HN , , , constructed for donor 1 375 ALA N . Place: HA , , , constructed for donor 1 375 ALA CA . Place: HN , , , constructed for donor 1 376 VAL N . Place: HA , , , constructed for donor 1 376 VAL CA . Place: HB , , , constructed for donor 1 376 VAL CB . Place: HN , , , constructed for donor 1 377 GLU N . Place: HA , , , constructed for donor 1 377 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 377 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 377 GLU CG . Place: HN , , , constructed for donor 1 378 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 378 GLY CA . Place: HD1 ,HD2 , , constructed for donor 1 379 PRO CD . Place: HA , , , constructed for donor 1 379 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 379 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 379 PRO CG . Place: HN , , , constructed for donor 1 380 PHE N . Place: HA , , , constructed for donor 1 380 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 380 PHE CB . Place: HD1 , , , constructed for donor 1 380 PHE CD1 . Place: HD2 , , , constructed for donor 1 380 PHE CD2 . Place: HE1 , , , constructed for donor 1 380 PHE CE1 . Place: HE2 , , , constructed for donor 1 380 PHE CE2 . Place: HZ , , , constructed for donor 1 380 PHE CZ . Place: HN , , , constructed for donor 1 381 VAL N . Place: HA , , , constructed for donor 1 381 VAL CA . Place: HB , , , constructed for donor 1 381 VAL CB . Place: HN , , , constructed for donor 1 382 THR N . Place: HA , , , constructed for donor 1 382 THR CA . Place: HB , , , constructed for donor 1 382 THR CB . Place: HN , , , constructed for donor 1 383 LEU N . Place: HA , , , constructed for donor 1 383 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 383 LEU CB . Place: HG , , , constructed for donor 1 383 LEU CG . Place: HN , , , constructed for donor 1 384 ASP N . Place: HA , , , constructed for donor 1 384 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 384 ASP CB . Place: HN , , , constructed for donor 1 385 MET N . Place: HA , , , constructed for donor 1 385 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 385 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 385 MET CG . Place: HN , , , constructed for donor 1 386 GLU N . Place: HA , , , constructed for donor 1 386 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 386 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 386 GLU CG . Place: HN , , , constructed for donor 1 387 ASP N . Place: HA , , , constructed for donor 1 387 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 387 ASP CB . Place: HN , , , constructed for donor 1 388 CYS N . Place: HA , , , constructed for donor 1 388 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 388 CYS CB . Place: HN , , , constructed for donor 1 389 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 389 GLY CA . Place: HN , , , constructed for donor 1 390 TYR N . Place: HA , , , constructed for donor 1 390 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 390 TYR CB . Place: HD1 , , , constructed for donor 1 390 TYR CD1 . Place: HE1 , , , constructed for donor 1 390 TYR CE1 . Place: HD2 , , , constructed for donor 1 390 TYR CD2 . Place: HE2 , , , constructed for donor 1 390 TYR CE2 . Place: HN , , , constructed for donor 1 391 ASN N . Place: HA , , , constructed for donor 1 391 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 391 ASN CB . Place: H1 , , , constructed for donor 2 1 I02 C1 . Place: H2 , , , constructed for donor 2 1 I02 C3 . Place: H3 , , , constructed for donor 2 1 I02 C4 . Place: H4 , , , constructed for donor 2 1 I02 C6 . Place: H5 , , , constructed for donor 2 1 I02 C7 . Place: H6 , , , constructed for donor 2 1 I02 N1 . Place: H7 , , , constructed for donor 2 1 I02 C10 . Place: H8 , , , constructed for donor 2 1 I02 C12 . Place: H9 , , , constructed for donor 2 1 I02 C14 . Place: H24 ,H25 , , constructed for donor 2 1 I02 C22 . Place: H26 , , , constructed for donor 2 1 I02 C23 . Place: H27 , , , constructed for donor 2 1 I02 C24 . Place: H28 , , , constructed for donor 2 1 I02 C25 . Place: H29 , , , constructed for donor 2 1 I02 C27 . Place: H30 , , , constructed for donor 2 1 I02 C28 . NBONDX: 120 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 1 ARG NH1 . NBONDX: 146 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 1 ARG NH2 . NBONDX: 208 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 2 ARG NH1 . NBONDX: 234 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 2 ARG NH2 . NBONDX: 247 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 4 SER OG . NBONDX: 666 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 6 VAL CG1 . NBONDX: 639 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 6 VAL CG2 . NBONDX: 1221 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 8 MET CE . NBONDX: 1104 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 9 VAL CG1 . NBONDX: 1170 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 9 VAL CG2 . NBONDX: 1026 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 11 ASN ND2 . NBONDX: 1764 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 12 LEU CD1 . NBONDX: 1743 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 12 LEU CD2 . NBONDX: 644 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 13 ARG NH1 . NBONDX: 704 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 13 ARG NH2 . NBONDX: 762 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 15 LYS NZ . NBONDX: 390 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 16 SER OG . NBONDX: 648 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 18 GLN NE2 . NBONDX: 558 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 20 TYR OH . NBONDX: 417 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 21 TYR OH . NBONDX: 1851 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 22 VAL CG1 . NBONDX: 1701 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 22 VAL CG2 . NBONDX: 1827 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 24 MET CE . NBONDX: 389 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 25 THR OG1 . NBONDX: 1095 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 25 THR CG2 . NBONDX: 1752 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 26 VAL CG1 . NBONDX: 1707 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 26 VAL CG2 . NBONDX: 307 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 28 SER OG . NBONDX: 730 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 31 GLN NE2 . NBONDX: 337 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 32 THR OG1 . NBONDX: 1137 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 32 THR CG2 . NBONDX: 1689 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 33 LEU CD1 . NBONDX: 1479 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 33 LEU CD2 . NBONDX: 932 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 34 ASN ND2 . NBONDX: 1914 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 35 ILE CG2 . NBONDX: 1857 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 35 ILE CD1 . NBONDX: 1917 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 36 LEU CD1 . NBONDX: 1884 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 36 LEU CD2 . NBONDX: 1998 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 37 VAL CG1 . NBONDX: 2010 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 37 VAL CG2 . NBONDX: 621 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 39 THR OG1 . NBONDX: 1923 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 39 THR CG2 . NBONDX: 601 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 41 SER OG . NBONDX: 543 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 42 SER OG . NBONDX: 1082 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 43 ASN ND2 . NBONDX: 1941 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 45 ALA CB . NBONDX: 1995 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 46 VAL CG1 . NBONDX: 1899 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 46 VAL CG2 . NBONDX: 1521 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 48 ALA CB . NBONDX: 1002 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 49 ALA CB . NBONDX: 1518 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 54 LEU CD1 . NBONDX: 1590 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 54 LEU CD2 . NBONDX: 686 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 56 ARG NH1 . NBONDX: 836 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 56 ARG NH2 . NBONDX: 254 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 57 TYR OH . NBONDX: 552 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 58 TYR OH . NBONDX: 476 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 59 GLN NE2 . NBONDX: 804 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 60 ARG NH1 . NBONDX: 788 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 60 ARG NH2 . NBONDX: 408 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 61 GLN NE2 . NBONDX: 759 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 62 LEU CD1 . NBONDX: 579 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 62 LEU CD2 . NBONDX: 407 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 63 SER OG . NBONDX: 229 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 64 SER OG . NBONDX: 355 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 65 THR OG1 . NBONDX: 831 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 65 THR CG2 . NBONDX: 450 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 66 TYR OH . NBONDX: 418 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 67 ARG NH1 . NBONDX: 378 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 67 ARG NH2 . NBONDX: 1197 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 69 LEU CD1 . NBONDX: 927 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 69 LEU CD2 . NBONDX: 172 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 70 ARG NH1 . NBONDX: 150 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 70 ARG NH2 . NBONDX: 831 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 71 LYS NZ . NBONDX: 1434 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 73 VAL CG1 . NBONDX: 1332 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 73 VAL CG2 . NBONDX: 236 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 74 TYR OH . NBONDX: 1443 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 75 VAL CG1 . NBONDX: 1506 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 75 VAL CG2 . NBONDX: 617 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 77 TYR OH . NBONDX: 374 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 78 THR OG1 . NBONDX: 1023 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 78 THR CG2 . NBONDX: 714 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 79 GLN NE2 . NBONDX: 1011 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 81 ALA CB . NBONDX: 1047 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 83 ALA CB . NBONDX: 1266 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 86 LEU CD1 . NBONDX: 1572 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 86 LEU CD2 . NBONDX: 392 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 88 THR OG1 . NBONDX: 1311 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 88 THR CG2 . NBONDX: 930 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 90 LEU CD1 . NBONDX: 1011 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 90 LEU CD2 . NBONDX: 1797 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 91 VAL CG1 . NBONDX: 1797 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 91 VAL CG2 . NBONDX: 392 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 92 SER OG . NBONDX: 1683 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 93 ILE CG2 . NBONDX: 1839 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 93 ILE CD1 . NBONDX: 324 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 98 ASN ND2 . NBONDX: 945 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 99 VAL CG1 . NBONDX: 1227 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 99 VAL CG2 . NBONDX: 341 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 100 THR OG1 . NBONDX: 1155 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 100 THR CG2 . NBONDX: 1287 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 101 VAL CG1 . NBONDX: 1479 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 101 VAL CG2 . NBONDX: 730 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 102 ARG NH1 . NBONDX: 670 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 102 ARG NH2 . NBONDX: 1785 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 103 ALA CB . NBONDX: 1008 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 104 ASN ND2 . NBONDX: 2094 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 105 ILE CG2 . NBONDX: 2046 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 105 ILE CD1 . NBONDX: 1947 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 106 ALA CB . NBONDX: 1728 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 107 ALA CB . NBONDX: 1728 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 108 ILE CG2 . NBONDX: 2028 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 108 ILE CD1 . NBONDX: 367 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 109 THR OG1 . NBONDX: 1200 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 109 THR CG2 . NBONDX: 468 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 111 SER OG . NBONDX: 339 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 113 LYS NZ . NBONDX: 1224 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 116 ILE CG2 . NBONDX: 1482 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 116 ILE CD1 . NBONDX: 502 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 117 ASN ND2 . NBONDX: 532 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 119 SER OG . NBONDX: 834 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 120 ASN ND2 . NBONDX: 2124 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 124 ILE CG2 . NBONDX: 1992 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 124 ILE CD1 . NBONDX: 2076 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 125 LEU CD1 . NBONDX: 2163 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 125 LEU CD2 . NBONDX: 2052 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 127 LEU CD1 . NBONDX: 2046 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 127 LEU CD2 . NBONDX: 1782 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 128 ALA CB . NBONDX: 522 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 129 TYR OH . NBONDX: 1128 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 130 ALA CB . NBONDX: 1269 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 132 ILE CG2 . NBONDX: 1593 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 132 ILE CD1 . NBONDX: 1479 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 133 ALA CB . NBONDX: 582 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 134 ARG NH1 . NBONDX: 654 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 134 ARG NH2 . NBONDX: 256 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 138 SER OG . NBONDX: 1461 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 139 LEU CD1 . NBONDX: 1644 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 139 LEU CD2 . NBONDX: 494 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 145 SER OG . NBONDX: 1542 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 146 LEU CD1 . NBONDX: 1707 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 146 LEU CD2 . NBONDX: 1020 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 147 VAL CG1 . NBONDX: 1305 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 147 VAL CG2 . NBONDX: 882 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 148 LYS NZ . NBONDX: 796 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 149 GLN NE2 . NBONDX: 381 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 150 THR OG1 . NBONDX: 1119 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 150 THR CG2 . NBONDX: 1386 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 152 VAL CG1 . NBONDX: 1239 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 152 VAL CG2 . NBONDX: 828 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 154 ASN ND2 . NBONDX: 1347 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 155 LEU CD1 . NBONDX: 1548 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 155 LEU CD2 . NBONDX: 594 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 157 SER OG . NBONDX: 2052 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 158 LEU CD1 . NBONDX: 2121 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 158 LEU CD2 . NBONDX: 964 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 159 GLN NE2 . NBONDX: 1983 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 160 LEU CD1 . NBONDX: 2007 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 160 LEU CD2 . NBONDX: 1443 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 163 ALA CB . NBONDX: 981 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 167 LEU CD1 . NBONDX: 1170 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 167 LEU CD2 . NBONDX: 426 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 168 ASN ND2 . NBONDX: 232 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 169 GLN NE2 . NBONDX: 268 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 170 SER OG . NBONDX: 351 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 172 VAL CG1 . NBONDX: 327 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 172 VAL CG2 . NBONDX: 1071 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 173 LEU CD1 . NBONDX: 1023 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 173 LEU CD2 . NBONDX: 807 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 174 ALA CB . NBONDX: 254 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 175 SER OG . NBONDX: 1539 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 176 VAL CG1 . NBONDX: 1410 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 176 VAL CG2 . NBONDX: 534 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 179 SER OG . NBONDX: 2109 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 180 MET CE . NBONDX: 1647 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 181 ILE CG2 . NBONDX: 1617 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 181 ILE CD1 . NBONDX: 1905 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 182 ILE CG2 . NBONDX: 2115 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 182 ILE CD1 . NBONDX: 1530 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 185 ILE CG2 . NBONDX: 1431 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 185 ILE CD1 . NBONDX: 377 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 188 SER OG . NBONDX: 1695 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 189 LEU CD1 . NBONDX: 1500 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 189 LEU CD2 . NBONDX: 381 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 190 TYR OH . NBONDX: 320 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 191 THR OG1 . NBONDX: 867 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 191 THR CG2 . NBONDX: 222 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 193 SER OG . NBONDX: 1416 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 194 LEU CD1 . NBONDX: 1584 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 194 LEU CD2 . NBONDX: 440 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 196 TYR OH . NBONDX: 578 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 197 THR OG1 . NBONDX: 1767 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 197 THR CG2 . NBONDX: 1545 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 199 ILE CG2 . NBONDX: 1659 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 199 ILE CD1 . NBONDX: 808 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 200 ARG NH1 . NBONDX: 670 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 200 ARG NH2 . NBONDX: 608 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 201 ARG NH1 . NBONDX: 586 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 201 ARG NH2 . NBONDX: 459 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 204 TYR OH . NBONDX: 680 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 205 TYR OH . NBONDX: 1911 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 207 VAL CG1 . NBONDX: 1899 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 207 VAL CG2 . NBONDX: 1593 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 208 ILE CG2 . NBONDX: 1455 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 208 ILE CD1 . NBONDX: 1824 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 209 ILE CG2 . NBONDX: 1896 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 209 ILE CD1 . NBONDX: 1638 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 210 VAL CG1 . NBONDX: 1668 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 210 VAL CG2 . NBONDX: 700 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 211 ARG NH1 . NBONDX: 586 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 211 ARG NH2 . NBONDX: 1719 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 212 VAL CG1 . NBONDX: 1749 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 212 VAL CG2 . NBONDX: 1335 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 214 ILE CG2 . NBONDX: 1596 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 214 ILE CD1 . NBONDX: 652 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 215 ASN ND2 . NBONDX: 440 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 217 GLN NE2 . NBONDX: 1404 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 219 LEU CD1 . NBONDX: 1575 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 219 LEU CD2 . NBONDX: 291 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 220 LYS NZ . NBONDX: 1155 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 221 MET CE . NBONDX: 720 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 224 LYS NZ . NBONDX: 475 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 226 TYR OH . NBONDX: 1146 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 227 ASN ND2 . NBONDX: 217 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 228 TYR OH . NBONDX: 1284 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 230 LYS NZ . NBONDX: 620 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 231 SER OG . NBONDX: 1809 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 232 ILE CG2 . NBONDX: 1785 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 232 ILE CD1 . NBONDX: 2034 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 233 VAL CG1 . NBONDX: 2091 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 233 VAL CG2 . NBONDX: 713 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 235 SER OG . NBONDX: 579 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 237 THR OG1 . NBONDX: 1677 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 237 THR CG2 . NBONDX: 547 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 238 THR OG1 . NBONDX: 1677 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 238 THR CG2 . NBONDX: 970 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 239 ASN ND2 . NBONDX: 1941 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 240 LEU CD1 . NBONDX: 1989 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 240 LEU CD2 . NBONDX: 920 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 241 ARG NH1 . NBONDX: 792 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 241 ARG NH2 . NBONDX: 1911 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 242 LEU CD1 . NBONDX: 2010 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 242 LEU CD2 . NBONDX: 762 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 244 LYS NZ . NBONDX: 675 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 245 LYS NZ . NBONDX: 1812 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 246 VAL CG1 . NBONDX: 1635 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 246 VAL CG2 . NBONDX: 1272 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 249 ALA CB . NBONDX: 1806 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 250 ALA CB . NBONDX: 1398 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 251 VAL CG1 . NBONDX: 1560 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 251 VAL CG2 . NBONDX: 1020 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 252 LYS NZ . NBONDX: 426 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 253 SER OG . NBONDX: 1737 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 254 ILE CG2 . NBONDX: 1872 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 254 ILE CD1 . NBONDX: 948 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 255 LYS NZ . NBONDX: 933 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 256 ALA CB . NBONDX: 1239 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 257 ALA CB . NBONDX: 473 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 258 SER OG . NBONDX: 220 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 259 SER OG . NBONDX: 274 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 260 THR OG1 . NBONDX: 648 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 260 THR CG2 . NBONDX: 633 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 262 LYS NZ . NBONDX: 849 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 269 LEU CD1 . NBONDX: 1110 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 269 LEU CD2 . NBONDX: 420 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 272 GLN NE2 . NBONDX: 924 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 273 LEU CD1 . NBONDX: 1080 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 273 LEU CD2 . NBONDX: 1290 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 274 VAL CG1 . NBONDX: 1239 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 274 VAL CG2 . NBONDX: 412 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 277 GLN NE2 . NBONDX: 768 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 278 ALA CB . NBONDX: 274 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 280 THR OG1 . NBONDX: 645 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 280 THR CG2 . NBONDX: 462 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 281 THR OG1 . NBONDX: 1548 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 281 THR CG2 . NBONDX: 598 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 284 ASN ND2 . NBONDX: 1014 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 285 ILE CG2 . NBONDX: 1272 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 285 ILE CD1 . NBONDX: 1440 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 288 VAL CG1 . NBONDX: 1356 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 288 VAL CG2 . NBONDX: 2007 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 289 ILE CG2 . NBONDX: 2028 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 289 ILE CD1 . NBONDX: 504 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 290 SER OG . NBONDX: 2082 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 291 LEU CD1 . NBONDX: 2112 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 291 LEU CD2 . NBONDX: 420 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 292 TYR OH . NBONDX: 2130 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 293 LEU CD1 . NBONDX: 2085 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 293 LEU CD2 . NBONDX: 1461 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 294 MET CE . NBONDX: 597 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 297 VAL CG1 . NBONDX: 669 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 297 VAL CG2 . NBONDX: 174 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 298 THR OG1 . NBONDX: 573 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 298 THR CG2 . NBONDX: 378 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 299 ASN ND2 . NBONDX: 862 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 300 GLN NE2 . NBONDX: 498 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 301 SER OG . NBONDX: 738 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 303 ARG NH1 . NBONDX: 644 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 303 ARG NH2 . NBONDX: 1962 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 304 ILE CG2 . NBONDX: 2085 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 304 ILE CD1 . NBONDX: 525 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 305 THR OG1 . NBONDX: 1578 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 305 THR CG2 . NBONDX: 1995 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 306 ILE CG2 . NBONDX: 2034 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 306 ILE CD1 . NBONDX: 1521 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 307 LEU CD1 . NBONDX: 1542 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 307 LEU CD2 . NBONDX: 1038 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 309 GLN NE2 . NBONDX: 1228 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 310 GLN NE2 . NBONDX: 651 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 311 TYR OH . NBONDX: 1956 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 312 LEU CD1 . NBONDX: 2094 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 312 LEU CD2 . NBONDX: 1218 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 313 ARG NH1 . NBONDX: 1130 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 313 ARG NH2 . NBONDX: 966 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 315 VAL CG1 . NBONDX: 1179 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 315 VAL CG2 . NBONDX: 567 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 318 VAL CG1 . NBONDX: 528 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 318 VAL CG2 . NBONDX: 306 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 319 ALA CB . NBONDX: 132 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 320 THR OG1 . NBONDX: 456 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 320 THR CG2 . NBONDX: 241 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 321 SER OG . NBONDX: 256 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 322 GLN NE2 . NBONDX: 538 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 326 TYR OH . NBONDX: 1320 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 327 LYS NZ . NBONDX: 1881 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 329 ALA CB . NBONDX: 2148 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 330 ILE CG2 . NBONDX: 2235 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 330 ILE CD1 . NBONDX: 549 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 331 SER OG . NBONDX: 568 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 332 GLN NE2 . NBONDX: 478 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 333 SER OG . NBONDX: 244 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 334 SER OG . NBONDX: 424 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 335 THR OG1 . NBONDX: 984 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 335 THR CG2 . NBONDX: 697 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 337 THR OG1 . NBONDX: 2121 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 337 THR CG2 . NBONDX: 1926 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 338 VAL CG1 . NBONDX: 1866 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 338 VAL CG2 . NBONDX: 2232 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 339 MET CE . NBONDX: 2070 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 341 ALA CB . NBONDX: 2109 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 342 VAL CG1 . NBONDX: 2007 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 342 VAL CG2 . NBONDX: 2265 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 343 ILE CG2 . NBONDX: 2217 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 343 ILE CD1 . NBONDX: 2172 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 344 MET CE . NBONDX: 596 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 348 TYR OH . NBONDX: 2223 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 349 VAL CG1 . NBONDX: 2268 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 349 VAL CG2 . NBONDX: 1851 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 350 VAL CG1 . NBONDX: 1917 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 350 VAL CG2 . NBONDX: 1278 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 353 ARG NH1 . NBONDX: 1118 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 353 ARG NH2 . NBONDX: 1038 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 354 ALA CB . NBONDX: 418 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 355 ARG NH1 . NBONDX: 410 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 355 ARG NH2 . NBONDX: 873 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 356 LYS NZ . NBONDX: 688 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 357 ARG NH1 . NBONDX: 716 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 357 ARG NH2 . NBONDX: 2226 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 358 ILE CG2 . NBONDX: 2256 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 358 ILE CD1 . NBONDX: 1626 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 361 ALA CB . NBONDX: 1374 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 362 VAL CG1 . NBONDX: 1422 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 362 VAL CG2 . NBONDX: 596 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 363 SER OG . NBONDX: 1227 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 364 ALA CB . NBONDX: 1662 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 367 VAL CG1 . NBONDX: 1731 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 367 VAL CG2 . NBONDX: 936 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 372 ARG NH1 . NBONDX: 1020 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 372 ARG NH2 . NBONDX: 413 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 373 THR OG1 . NBONDX: 1065 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 373 THR CG2 . NBONDX: 1803 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 374 ALA CB . NBONDX: 1413 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 375 ALA CB . NBONDX: 1782 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 376 VAL CG1 . NBONDX: 1839 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 376 VAL CG2 . NBONDX: 666 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 381 VAL CG1 . NBONDX: 669 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 381 VAL CG2 . NBONDX: 468 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 382 THR OG1 . NBONDX: 1404 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 382 THR CG2 . NBONDX: 441 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 383 LEU CD1 . NBONDX: 570 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 383 LEU CD2 . NBONDX: 1344 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 385 MET CE . NBONDX: 187 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 390 TYR OH . NBONDX: 448 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 391 ASN ND2 . NBONDX: 1449 atom and 0 group interactions within 12.00 A. Spin: H10 ,H11 ,H12 , constructed for donor 2 1 I02 C15 . NBONDX: 1320 atom and 0 group interactions within 12.00 A. Spin: H13 ,H14 ,H15 , constructed for donor 2 1 I02 C16 . NBONDX: 1893 atom and 0 group interactions within 12.00 A. Spin: H16 ,H17 ,H18 , constructed for donor 2 1 I02 C17 . NBONDX: 2058 atom and 0 group interactions within 12.00 A. Spin: H19 ,H20 , , constructed for donor 2 1 I02 N3 . NBONDX: 1971 atom and 0 group interactions within 12.00 A. Spin: H21 ,H22 ,H23 , constructed for donor 2 1 I02 C21 . CHARMM> CHARMM> scalar MOVE set 1 sele .not. hydrogen end SELRPN> 3106 atoms have been selected out of 6115 CHARMM> prnlev 5 CHARMM> CHARMM> minim abnr nstep 800 nprint 100 tolene 0.01 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec FSWItch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 12.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 11.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 1490469 atom pairs and 33431 atom exclusions. There are 0 group pairs and 3761 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111263 ATOM PAIRS WERE FOUND FOR ATOM LIST 78471 GROUP PAIRS REQUIRED ATOM SEARCHES ABNER> An energy minimization has been requested. EIGRNG = 0.0005000 MINDIM = 5 NPRINT = 100 NSTEP = 800 PSTRCT = 0.0000000 SDSTP = 0.0200000 STPLIM = 1.0000000 STRICT = 0.1000000 TOLFUN = 0.0100000 TOLGRD = 0.0000000 TOLITR = 100 TOLSTP = 0.0000000 FMEM = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- MINI> 0 -53935.19385 0.00000 4.92190 0.00000 MINI INTERN> 0.86754 164.94436 0.00000 400.33487 0.00000 MINI EXTERN> -866.44941 -53634.89121 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 11 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.89 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111074 ATOM PAIRS WERE FOUND FOR ATOM LIST 78533 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 23 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111038 ATOM PAIRS WERE FOUND FOR ATOM LIST 78561 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 34 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.86 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111107 ATOM PAIRS WERE FOUND FOR ATOM LIST 78545 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 53 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.86 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111077 ATOM PAIRS WERE FOUND FOR ATOM LIST 78554 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 54 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.86 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111117 ATOM PAIRS WERE FOUND FOR ATOM LIST 78540 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 59 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111039 ATOM PAIRS WERE FOUND FOR ATOM LIST 78556 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 60 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.86 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111094 ATOM PAIRS WERE FOUND FOR ATOM LIST 78541 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 72 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111039 ATOM PAIRS WERE FOUND FOR ATOM LIST 78548 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 81 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.86 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111136 ATOM PAIRS WERE FOUND FOR ATOM LIST 78547 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 83 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES ABNER> Minimization exiting with function tolerance ( 0.0100000) satisfied. ABNR MIN: Cycle ENERgy Delta-E GRMS Step-size ABNR INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ABNR EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ABNR> 83 -54432.65195 497.45810 0.43103 0.02490 ABNR INTERN> 18.06258 253.24382 0.00000 379.04239 25.37379 ABNR EXTERN> -1194.07521 -53914.29931 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ELSE Skip commands until next ENDIF CHARMM> CHARMM> coor copy comp sele all end SELRPN> 6115 atoms have been selected out of 6115 SELECTED COORDINATES COPIED TO THE COMPARISON SET. CHARMM> !scalar MOVE set 0 sele all end CHARMM> CHARMM> label NOSELECT CHARMM> CHARMM> set ii 1 Parameter: II <- "1" CHARMM> LABEL loop0 CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "1" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "1" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "1" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "2" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "2" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "2" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "3" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "3" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "3" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "3" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "3" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "4" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "4" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "4" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "4" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "4" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "5" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "5" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "5" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "5" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "5" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "6" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "6" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "6" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "6" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "6" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "7" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "7" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "7" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "7" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "116" Parameter: I1 <- "116" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "7" Parameter: II -> "7" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 104 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 1 -49.00485 -54383.64710 0.04653 INTE EXTERN> -0.23739 -48.76746 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-48.767463" Parameter: ENE1 <- "-48.767463" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "7" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "117" Parameter: I2 <- "117" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "7" Parameter: II -> "7" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 138 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 2 -68.64745 19.64260 0.07647 INTE EXTERN> 0.35739 -69.00484 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-69.004842" Parameter: ENE2 <- "-69.004842" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-48.767463" Parameter: ENE2 -> "-69.004842" Comparing "-48.767463" and "-69.004842". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "116" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 48.979000 XMAX = 48.979000 XAVE = 48.979000 YMIN = 39.874000 YMAX = 39.874000 YAVE = 39.874000 ZMIN = 26.124000 ZMAX = 26.124000 ZAVE = 26.124000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "48.979" Parameter: X1 <- "48.979" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "39.874" Parameter: Y1 <- "39.874" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "26.124" Parameter: Z1 <- "26.124" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "117" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 48.687000 XMAX = 48.687000 XAVE = 48.687000 YMIN = 39.467000 YMAX = 39.467000 YAVE = 39.467000 ZMIN = 23.958000 ZMAX = 23.958000 ZAVE = 23.958000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "48.687" Parameter: X2 <- "48.687" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "39.467" Parameter: Y2 <- "39.467" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "23.958" Parameter: Z2 <- "23.958" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "48.687" Parameter: I1 -> "116" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "39.467" Parameter: I1 -> "116" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "23.958" Parameter: I1 -> "116" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "48.979" Parameter: I2 -> "117" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "39.874" Parameter: I2 -> "117" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "26.124" Parameter: I2 -> "117" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "7" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "8" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "8" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "8" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "8" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "8" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "9" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "9" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "9" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "9" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "9" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "10" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "10" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "10" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "10" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "161" Parameter: I1 <- "161" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "10" Parameter: II -> "10" UPDECI: Nonbond update at step 2 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 214 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 3 -113.31844 44.67098 0.10811 INTE EXTERN> -0.20841 -113.11003 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-113.110025" Parameter: ENE1 <- "-113.110025" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "10" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "162" Parameter: I2 <- "162" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "10" Parameter: II -> "10" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 167 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 4 -63.49557 -49.82286 0.05786 INTE EXTERN> -0.13500 -63.36058 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-63.3605751" Parameter: ENE2 <- "-63.3605751" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-113.110025" Parameter: ENE2 -> "-63.3605751" Comparing "-113.110025" and "-63.3605751". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "10" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "10" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "11" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "11" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "11" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "11" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "11" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "12" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "12" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "12" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "12" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "12" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "13" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "13" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "13" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "13" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "13" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "14" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "14" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "14" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "14" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "14" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "15" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "15" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "15" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "15" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "15" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "16" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "16" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "16" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "17" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "17" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "17" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "17" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "17" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "18" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "18" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "18" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "18" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "18" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "19" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "19" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "19" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "19" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "19" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "20" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "20" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "20" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "20" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "20" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "21" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "21" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "21" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "21" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "21" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "22" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "22" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "22" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "22" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "22" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "23" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "23" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "23" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "23" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "23" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "362" Parameter: I1 <- "362" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "23" Parameter: II -> "23" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 181 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 5 -128.26355 64.76797 0.08844 INTE EXTERN> -0.48573 -127.77782 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-127.777819" Parameter: ENE1 <- "-127.777819" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "23" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "363" Parameter: I2 <- "363" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "23" Parameter: II -> "23" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 184 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 6 -155.76416 27.50061 0.12840 INTE EXTERN> -0.11178 -155.65239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-155.652386" Parameter: ENE2 <- "-155.652386" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-127.777819" Parameter: ENE2 -> "-155.652386" Comparing "-127.777819" and "-155.652386". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "362" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 49.089000 XMAX = 49.089000 XAVE = 49.089000 YMIN = 43.890000 YMAX = 43.890000 YAVE = 43.890000 ZMIN = 15.172000 ZMAX = 15.172000 ZAVE = 15.172000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "49.089" Parameter: X1 <- "49.089" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "43.89" Parameter: Y1 <- "43.89" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "15.172" Parameter: Z1 <- "15.172" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "363" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 49.556000 XMAX = 49.556000 XAVE = 49.556000 YMIN = 44.746000 YMAX = 44.746000 YAVE = 44.746000 ZMIN = 13.203000 ZMAX = 13.203000 ZAVE = 13.203000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "49.556" Parameter: X2 <- "49.556" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "44.746" Parameter: Y2 <- "44.746" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "13.203" Parameter: Z2 <- "13.203" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "49.556" Parameter: I1 -> "362" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "44.746" Parameter: I1 -> "362" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "13.203" Parameter: I1 -> "362" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "49.089" Parameter: I2 -> "363" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "43.89" Parameter: I2 -> "363" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "15.172" Parameter: I2 -> "363" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "23" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "24" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "24" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "24" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "24" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "24" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "25" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "25" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "25" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "25" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "25" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "26" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "26" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "26" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "26" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "26" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "27" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "27" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "27" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "27" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "27" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "28" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "28" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "28" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "28" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "28" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "29" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "29" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "29" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "29" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "29" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "30" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "30" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "30" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "30" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "30" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "31" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "31" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "31" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "31" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "31" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "32" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "32" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "32" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "32" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "32" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "33" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "33" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "33" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "33" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "33" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "34" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "34" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "34" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "34" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "34" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "35" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "35" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "35" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "36" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "36" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "36" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "36" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "36" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "37" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "37" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "37" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "37" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "37" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "38" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "38" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "38" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "38" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "585" Parameter: I1 <- "585" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "38" Parameter: II -> "38" UPDECI: Nonbond update at step 6 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 351 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 7 -283.01113 127.24697 0.30802 INTE EXTERN> 5.15122 -288.16235 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-288.162348" Parameter: ENE1 <- "-288.162348" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "38" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "586" Parameter: I2 <- "586" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "38" Parameter: II -> "38" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 352 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 8 -292.29847 9.28734 0.19159 INTE EXTERN> 2.38978 -294.68824 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-294.688245" Parameter: ENE2 <- "-294.688245" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-288.162348" Parameter: ENE2 -> "-294.688245" Comparing "-288.162348" and "-294.688245". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "585" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 33.407000 XMAX = 33.407000 XAVE = 33.407000 YMIN = 38.225000 YMAX = 38.225000 YAVE = 38.225000 ZMIN = 5.602000 ZMAX = 5.602000 ZAVE = 5.602000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "33.407" Parameter: X1 <- "33.407" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "38.225" Parameter: Y1 <- "38.225" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "5.602" Parameter: Z1 <- "5.602" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "586" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 33.114000 XMAX = 33.114000 XAVE = 33.114000 YMIN = 36.053000 YMAX = 36.053000 YAVE = 36.053000 ZMIN = 5.704000 ZMAX = 5.704000 ZAVE = 5.704000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "33.114" Parameter: X2 <- "33.114" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "36.053" Parameter: Y2 <- "36.053" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "5.704" Parameter: Z2 <- "5.704" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "33.114" Parameter: I1 -> "585" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "36.053" Parameter: I1 -> "585" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "5.704" Parameter: I1 -> "585" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "33.407" Parameter: I2 -> "586" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "38.225" Parameter: I2 -> "586" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "5.602" Parameter: I2 -> "586" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "38" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "38" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "39" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "39" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "39" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "39" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "39" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "40" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "40" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "40" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "40" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "40" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "41" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "41" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "41" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "41" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "41" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "42" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "42" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "42" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "42" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "42" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "43" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "43" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "43" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "43" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "43" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "44" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "44" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "44" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "44" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "44" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "45" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "45" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "45" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "45" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "45" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "46" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "46" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "46" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "46" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "46" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "47" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "47" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "47" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "47" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "47" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "48" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "48" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "48" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "48" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "48" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "49" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "49" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "49" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "49" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "49" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "50" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "50" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "50" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "50" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "50" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "51" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "51" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "51" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "51" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "51" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "52" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "52" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "52" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "52" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "52" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "53" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "53" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "53" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "53" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "53" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "54" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "54" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "54" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "54" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "54" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "55" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "55" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "55" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "55" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "55" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "56" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "56" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "56" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "56" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "56" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "57" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "57" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "57" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "57" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "57" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "58" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "58" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "58" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "58" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "58" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "59" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "59" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "59" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "59" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "59" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "60" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "60" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "60" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "60" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "60" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "61" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "61" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "61" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "61" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "61" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "62" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "62" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "62" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "62" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "62" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "63" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "63" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "63" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "63" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "63" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "64" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "64" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "64" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "64" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "64" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "65" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "65" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "65" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "65" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "65" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "66" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "66" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "66" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "66" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "66" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "67" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "67" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "67" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "67" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "67" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "68" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "68" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "68" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "68" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "1052" Parameter: I1 <- "1052" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "68" Parameter: II -> "68" UPDECI: Nonbond update at step 8 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 173 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 9 -165.98018 -126.31829 0.17312 INTE EXTERN> -0.16349 -165.81668 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-165.816682" Parameter: ENE1 <- "-165.816682" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "68" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "1053" Parameter: I2 <- "1053" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "68" Parameter: II -> "68" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 136 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 10 -104.79742 -61.18275 0.09448 INTE EXTERN> -0.20456 -104.59286 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-104.592859" Parameter: ENE2 <- "-104.592859" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-165.816682" Parameter: ENE2 -> "-104.592859" Comparing "-165.816682" and "-104.592859". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "68" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "68" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "69" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "69" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "69" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "69" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "69" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "70" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "70" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "70" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "70" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "70" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "71" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "71" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "71" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "71" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "71" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "72" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "72" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "72" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "72" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "72" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "73" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "73" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "73" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "73" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "73" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "74" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "74" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "74" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "74" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "74" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "75" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "75" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "75" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "75" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "75" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "76" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "76" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "76" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "76" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "76" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "77" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "77" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "77" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "77" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "77" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "78" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "78" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "78" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "78" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "78" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "79" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "79" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "79" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "79" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "79" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "80" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "80" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "80" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "80" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "80" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "81" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "81" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "81" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "81" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "81" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "82" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "82" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "82" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "82" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "82" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "83" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "83" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "83" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "83" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "83" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "84" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "84" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "84" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "84" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "84" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "85" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "85" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "85" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "85" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "85" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "1316" Parameter: I1 <- "1316" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "85" Parameter: II -> "85" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 168 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 11 -143.74599 38.94857 0.20047 INTE EXTERN> -0.25462 -143.49137 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-143.491372" Parameter: ENE1 <- "-143.491372" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "85" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "1317" Parameter: I2 <- "1317" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "85" Parameter: II -> "85" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 163 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 12 -141.36485 -2.38114 0.20184 INTE EXTERN> -0.31820 -141.04665 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-141.04665" Parameter: ENE2 <- "-141.04665" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-143.491372" Parameter: ENE2 -> "-141.04665" Comparing "-143.491372" and "-141.04665". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "85" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "86" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "86" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "86" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "86" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "86" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "87" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "87" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "87" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "87" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "87" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "88" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "88" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "88" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "88" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "88" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "89" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "89" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "89" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "89" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "1368" Parameter: I1 <- "1368" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "89" Parameter: II -> "89" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 246 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 13 -312.49561 171.13075 0.21257 INTE EXTERN> 3.35654 -315.85215 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-315.852151" Parameter: ENE1 <- "-315.852151" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "89" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "1369" Parameter: I2 <- "1369" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "89" Parameter: II -> "89" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 268 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 14 -309.22409 -3.27152 0.15824 INTE EXTERN> 5.02903 -314.25312 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-314.253119" Parameter: ENE2 <- "-314.253119" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-315.852151" Parameter: ENE2 -> "-314.253119" Comparing "-315.852151" and "-314.253119". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "89" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "89" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "90" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "90" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "90" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "90" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "90" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "91" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "91" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "91" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "91" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "91" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "92" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "92" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "92" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "92" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "92" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "93" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "93" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "93" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "93" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "93" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "94" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "94" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "94" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "94" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "94" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "95" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "95" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "95" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "95" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "95" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "96" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "96" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "96" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "96" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "96" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "97" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "97" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "97" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "97" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "97" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "98" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "98" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "98" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "98" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "98" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "99" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "99" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "99" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "99" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "99" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "100" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "100" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "100" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "100" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "100" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "101" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "101" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "101" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "101" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "101" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "102" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "102" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "102" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "102" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "102" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "103" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "103" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "103" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "103" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "103" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "104" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "104" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "104" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "104" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "104" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "105" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "105" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "105" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "105" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "105" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "106" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "106" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "106" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "106" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "106" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "107" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "107" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "107" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "107" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "107" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "108" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "108" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "108" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "108" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "108" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "109" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "109" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "109" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "109" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "109" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "110" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "110" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "110" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "110" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "110" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "1680" Parameter: I1 <- "1680" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "110" Parameter: II -> "110" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 115 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 15 -62.18308 -247.04100 0.07131 INTE EXTERN> -0.19762 -61.98547 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-61.9854676" Parameter: ENE1 <- "-61.9854676" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "110" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "1681" Parameter: I2 <- "1681" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "110" Parameter: II -> "110" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 122 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 16 -65.94575 3.76267 0.06862 INTE EXTERN> 0.04626 -65.99201 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-65.992015" Parameter: ENE2 <- "-65.992015" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-61.9854676" Parameter: ENE2 -> "-65.992015" Comparing "-61.9854676" and "-65.992015". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "1680" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 46.355000 XMAX = 46.355000 XAVE = 46.355000 YMIN = 36.819000 YMAX = 36.819000 YAVE = 36.819000 ZMIN = -11.439000 ZMAX = -11.439000 ZAVE = -11.439000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "46.355" Parameter: X1 <- "46.355" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "36.819" Parameter: Y1 <- "36.819" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "-11.439" Parameter: Z1 <- "-11.439" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "1681" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 45.641000 XMAX = 45.641000 XAVE = 45.641000 YMIN = 38.847000 YMAX = 38.847000 YAVE = 38.847000 ZMIN = -10.991000 ZMAX = -10.991000 ZAVE = -10.991000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "45.641" Parameter: X2 <- "45.641" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "38.847" Parameter: Y2 <- "38.847" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "-10.991" Parameter: Z2 <- "-10.991" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "45.641" Parameter: I1 -> "1680" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "38.847" Parameter: I1 -> "1680" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "-10.991" Parameter: I1 -> "1680" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "46.355" Parameter: I2 -> "1681" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "36.819" Parameter: I2 -> "1681" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "-11.439" Parameter: I2 -> "1681" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "110" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "111" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "111" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "111" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "111" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "111" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "112" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "112" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "112" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "112" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "1703" Parameter: I1 <- "1703" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "112" Parameter: II -> "112" UPDECI: Nonbond update at step 16 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 103 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 17 -86.74234 20.79659 0.08470 INTE EXTERN> -0.30148 -86.44086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-86.440863" Parameter: ENE1 <- "-86.440863" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "112" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "1704" Parameter: I2 <- "1704" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "112" Parameter: II -> "112" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 106 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 18 -85.55266 -1.18968 0.07933 INTE EXTERN> -0.07823 -85.47443 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-85.4744272" Parameter: ENE2 <- "-85.4744272" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-86.440863" Parameter: ENE2 -> "-85.4744272" Comparing "-86.440863" and "-85.4744272". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "112" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "112" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "113" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "113" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "113" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "113" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "113" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "114" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "114" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "114" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "114" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "114" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "115" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "115" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "115" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "115" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "115" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "116" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "116" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "116" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "116" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "116" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "117" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "117" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "117" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "117" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "117" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "118" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "118" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "118" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "118" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "118" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "119" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "119" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "119" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "119" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "119" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "120" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "120" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "120" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "120" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "120" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "121" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "121" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "121" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "121" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "121" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "122" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "122" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "122" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "122" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "122" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "1869" Parameter: I1 <- "1869" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "122" Parameter: II -> "122" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 274 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 19 -233.22653 147.67387 0.17716 INTE EXTERN> 0.94650 -234.17303 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-234.173028" Parameter: ENE1 <- "-234.173028" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "122" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "1870" Parameter: I2 <- "1870" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "122" Parameter: II -> "122" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 238 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 20 -199.84165 -33.38488 0.15595 INTE EXTERN> 0.11977 -199.96141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-199.961412" Parameter: ENE2 <- "-199.961412" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-234.173028" Parameter: ENE2 -> "-199.961412" Comparing "-234.173028" and "-199.961412". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "122" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "123" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "123" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "123" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "123" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "123" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "124" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "124" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "124" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "124" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "124" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "125" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "125" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "125" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "125" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "125" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "126" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "126" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "126" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "126" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "126" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "127" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "127" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "127" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "127" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "127" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "128" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "128" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "128" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "128" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "128" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "129" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "129" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "129" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "129" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "129" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "130" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "130" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "130" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "130" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "130" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "131" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "131" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "131" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "131" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "131" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "1996" Parameter: I1 <- "1996" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "131" Parameter: II -> "131" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 147 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 21 -123.18739 -76.65426 0.10708 INTE EXTERN> -0.39422 -122.79317 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-122.793166" Parameter: ENE1 <- "-122.793166" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "131" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "1997" Parameter: I2 <- "1997" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "131" Parameter: II -> "131" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 146 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 22 -129.01077 5.82338 0.19591 INTE EXTERN> -0.26290 -128.74787 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-128.747866" Parameter: ENE2 <- "-128.747866" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-122.793166" Parameter: ENE2 -> "-128.747866" Comparing "-122.793166" and "-128.747866". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "1996" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 26.196000 XMAX = 26.196000 XAVE = 26.196000 YMIN = 21.770000 YMAX = 21.770000 YAVE = 21.770000 ZMIN = 6.922000 ZMAX = 6.922000 ZAVE = 6.922000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "26.196" Parameter: X1 <- "26.196" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "21.77" Parameter: Y1 <- "21.77" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "6.922" Parameter: Z1 <- "6.922" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "1997" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 25.360000 XMAX = 25.360000 XAVE = 25.360000 YMIN = 22.095000 YMAX = 22.095000 YAVE = 22.095000 ZMIN = 4.915000 ZMAX = 4.915000 ZAVE = 4.915000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "25.36" Parameter: X2 <- "25.36" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "22.095" Parameter: Y2 <- "22.095" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "4.915" Parameter: Z2 <- "4.915" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "25.36" Parameter: I1 -> "1996" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "22.095" Parameter: I1 -> "1996" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "4.915" Parameter: I1 -> "1996" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "26.196" Parameter: I2 -> "1997" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "21.77" Parameter: I2 -> "1997" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "6.922" Parameter: I2 -> "1997" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "131" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "132" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "132" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "132" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "132" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "132" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "133" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "133" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "133" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "133" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "133" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "134" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "134" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "134" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "134" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "134" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "135" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "135" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "135" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "135" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "135" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "136" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "136" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "136" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "136" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "2075" Parameter: I1 <- "2075" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "136" Parameter: II -> "136" UPDECI: Nonbond update at step 22 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 140 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 23 -163.99627 34.98551 0.12587 INTE EXTERN> 3.75139 -167.74766 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-167.747662" Parameter: ENE1 <- "-167.747662" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "136" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "2076" Parameter: I2 <- "2076" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "136" Parameter: II -> "136" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 116 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 24 -104.35568 -59.64059 0.14081 INTE EXTERN> -0.02833 -104.32735 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-104.327352" Parameter: ENE2 <- "-104.327352" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-167.747662" Parameter: ENE2 -> "-104.327352" Comparing "-167.747662" and "-104.327352". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "136" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "136" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "137" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "137" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "137" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "137" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "2087" Parameter: I1 <- "2087" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "137" Parameter: II -> "137" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 110 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 25 -78.66555 -25.69014 0.10710 INTE EXTERN> -0.43579 -78.22976 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-78.2297607" Parameter: ENE1 <- "-78.2297607" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "137" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "2088" Parameter: I2 <- "2088" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "137" Parameter: II -> "137" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 111 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 26 -56.41151 -22.25404 0.06576 INTE EXTERN> -0.02586 -56.38565 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-56.3856491" Parameter: ENE2 <- "-56.3856491" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-78.2297607" Parameter: ENE2 -> "-56.3856491" Comparing "-78.2297607" and "-56.3856491". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "137" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "137" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "138" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "138" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "138" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "138" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "138" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "139" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "139" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "139" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "139" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "139" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "140" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "140" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "140" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "140" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "140" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "2132" Parameter: I1 <- "2132" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "140" Parameter: II -> "140" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 166 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 27 -171.62471 115.21320 0.21261 INTE EXTERN> 1.01133 -172.63604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-172.636039" Parameter: ENE1 <- "-172.636039" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "140" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "2133" Parameter: I2 <- "2133" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "140" Parameter: II -> "140" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 199 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 28 -190.05206 18.42735 0.11640 INTE EXTERN> 3.04801 -193.10007 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-193.100067" Parameter: ENE2 <- "-193.100067" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-172.636039" Parameter: ENE2 -> "-193.100067" Comparing "-172.636039" and "-193.100067". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "2132" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 40.612000 XMAX = 40.612000 XAVE = 40.612000 YMIN = 19.986000 YMAX = 19.986000 YAVE = 19.986000 ZMIN = 11.312000 ZMAX = 11.312000 ZAVE = 11.312000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "40.612" Parameter: X1 <- "40.612" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "19.986" Parameter: Y1 <- "19.986" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "11.312" Parameter: Z1 <- "11.312" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "2133" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 42.222000 XMAX = 42.222000 XAVE = 42.222000 YMIN = 21.470000 YMAX = 21.470000 YAVE = 21.470000 ZMIN = 11.246000 ZMAX = 11.246000 ZAVE = 11.246000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "42.222" Parameter: X2 <- "42.222" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "21.47" Parameter: Y2 <- "21.47" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "11.246" Parameter: Z2 <- "11.246" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "42.222" Parameter: I1 -> "2132" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "21.47" Parameter: I1 -> "2132" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "11.246" Parameter: I1 -> "2132" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "40.612" Parameter: I2 -> "2133" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "19.986" Parameter: I2 -> "2133" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "11.312" Parameter: I2 -> "2133" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "140" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "141" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "141" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "141" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "141" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "141" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "142" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "142" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "142" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "142" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "142" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "143" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "143" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "143" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "143" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "143" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "144" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "144" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "144" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "144" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "2198" Parameter: I1 <- "2198" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "144" Parameter: II -> "144" UPDECI: Nonbond update at step 28 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 258 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 29 -234.88279 44.83073 0.22520 INTE EXTERN> -0.27332 -234.60947 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-234.609472" Parameter: ENE1 <- "-234.609472" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "144" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "2199" Parameter: I2 <- "2199" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "144" Parameter: II -> "144" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 225 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 30 -184.03439 -50.84840 0.15638 INTE EXTERN> 1.02420 -185.05859 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-185.058592" Parameter: ENE2 <- "-185.058592" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-234.609472" Parameter: ENE2 -> "-185.058592" Comparing "-234.609472" and "-185.058592". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "144" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "144" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "145" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "145" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "145" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "145" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "145" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "146" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "146" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "146" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "146" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "146" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "147" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "147" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "147" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "147" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "147" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "148" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "148" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "148" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "148" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "148" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "149" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "149" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "149" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "149" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "149" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "150" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "150" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "150" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "150" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "150" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "151" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "151" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "151" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "151" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "151" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "152" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "152" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "152" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "152" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "152" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "153" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "153" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "153" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "153" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "153" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "154" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "154" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "154" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "154" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "154" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "155" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "155" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "155" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "155" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "155" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "156" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "156" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "156" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "156" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "156" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "157" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "157" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "157" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "157" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "157" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "158" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "158" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "158" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "158" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "158" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "159" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "159" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "159" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "159" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "159" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "160" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "160" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "160" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "160" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "160" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "161" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "161" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "161" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "161" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "161" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "162" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "162" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "162" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "162" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "162" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "163" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "163" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "163" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "163" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "163" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "164" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "164" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "164" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "164" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "164" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "165" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "165" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "165" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "165" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "165" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "166" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "166" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "166" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "166" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "166" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "167" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "167" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "167" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "167" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "167" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "168" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "168" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "168" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "168" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "168" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "169" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "169" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "169" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "169" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "169" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "170" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "170" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "170" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "170" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "170" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "171" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "171" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "171" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "171" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "171" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "2607" Parameter: I1 <- "2607" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "171" Parameter: II -> "171" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 152 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 31 -143.21521 -40.81918 0.17678 INTE EXTERN> 1.34925 -144.56446 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-144.564464" Parameter: ENE1 <- "-144.564464" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "171" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "2608" Parameter: I2 <- "2608" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "171" Parameter: II -> "171" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 181 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 32 -125.95946 -17.25575 0.10104 INTE EXTERN> -0.37128 -125.58818 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-125.588183" Parameter: ENE2 <- "-125.588183" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-144.564464" Parameter: ENE2 -> "-125.588183" Comparing "-144.564464" and "-125.588183". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "171" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "172" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "172" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "172" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "172" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "172" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "173" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "173" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "173" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "173" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "173" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "174" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "174" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "174" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "174" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "174" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "175" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "175" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "175" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "175" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "175" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "176" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "176" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "176" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "176" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "176" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "177" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "177" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "177" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "177" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "177" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "178" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "178" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "178" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "178" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "178" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "179" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "179" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "179" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "179" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "179" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "180" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "180" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "180" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "180" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "180" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "181" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "181" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "181" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "181" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "181" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "182" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "182" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "182" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "182" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "182" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "183" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "183" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "183" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "183" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "183" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "184" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "184" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "184" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "184" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "184" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "185" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "185" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "185" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "185" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "185" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "186" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "186" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "186" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "186" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "2804" Parameter: I1 <- "2804" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "186" Parameter: II -> "186" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 213 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 33 -212.23062 86.27116 0.13472 INTE EXTERN> 3.43141 -215.66203 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-215.662028" Parameter: ENE1 <- "-215.662028" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "186" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "2805" Parameter: I2 <- "2805" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "186" Parameter: II -> "186" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 198 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 34 -181.03709 -31.19353 0.12149 INTE EXTERN> -0.54789 -180.48920 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-180.489204" Parameter: ENE2 <- "-180.489204" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-215.662028" Parameter: ENE2 -> "-180.489204" Comparing "-215.662028" and "-180.489204". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "186" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "186" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "187" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "187" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "187" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "187" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "187" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "188" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "188" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "188" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "188" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "188" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "189" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "189" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "189" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "189" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "189" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "190" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "190" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "190" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "190" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "190" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "191" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "191" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "191" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "191" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "191" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "192" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "192" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "192" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "192" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "192" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "193" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "193" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "193" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "193" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "193" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "194" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "194" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "194" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "194" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "194" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "195" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "195" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "195" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "195" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "195" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "196" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "196" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "196" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "196" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "196" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "197" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "197" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "197" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "197" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "197" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "198" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "198" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "198" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "198" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "198" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "199" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "199" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "199" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "199" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "199" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "200" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "200" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "200" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "200" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "200" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "201" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "201" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "201" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "201" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "201" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "202" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "202" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "202" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "202" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "202" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "3078" Parameter: I1 <- "3078" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "202" Parameter: II -> "202" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 161 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 35 -111.37076 -69.66633 0.09938 INTE EXTERN> -0.18770 -111.18306 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-111.183059" Parameter: ENE1 <- "-111.183059" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "202" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "3079" Parameter: I2 <- "3079" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "202" Parameter: II -> "202" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 193 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 36 -134.11850 22.74774 0.10587 INTE EXTERN> -0.22516 -133.89334 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-133.893339" Parameter: ENE2 <- "-133.893339" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-111.183059" Parameter: ENE2 -> "-133.893339" Comparing "-111.183059" and "-133.893339". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "3078" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 26.830000 XMAX = 26.830000 XAVE = 26.830000 YMIN = 21.474000 YMAX = 21.474000 YAVE = 21.474000 ZMIN = 14.266000 ZMAX = 14.266000 ZAVE = 14.266000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "26.83" Parameter: X1 <- "26.83" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "21.474" Parameter: Y1 <- "21.474" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "14.266" Parameter: Z1 <- "14.266" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "3079" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 27.753000 XMAX = 27.753000 XAVE = 27.753000 YMIN = 22.828000 YMAX = 22.828000 YAVE = 22.828000 ZMIN = 15.721000 ZMAX = 15.721000 ZAVE = 15.721000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "27.753" Parameter: X2 <- "27.753" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "22.828" Parameter: Y2 <- "22.828" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "15.721" Parameter: Z2 <- "15.721" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "27.753" Parameter: I1 -> "3078" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "22.828" Parameter: I1 -> "3078" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "15.721" Parameter: I1 -> "3078" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "26.83" Parameter: I2 -> "3079" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "21.474" Parameter: I2 -> "3079" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "14.266" Parameter: I2 -> "3079" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "202" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "203" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "203" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "203" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "203" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "203" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "204" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "204" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "204" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "204" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "204" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "205" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "205" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "205" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "205" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "205" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "206" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "206" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "206" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "206" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "206" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "3159" Parameter: I1 <- "3159" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "206" Parameter: II -> "206" UPDECI: Nonbond update at step 36 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 252 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 37 -232.02292 97.90442 0.15364 INTE EXTERN> 0.21955 -232.24247 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-232.242468" Parameter: ENE1 <- "-232.242468" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "206" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "3160" Parameter: I2 <- "3160" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "206" Parameter: II -> "206" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 267 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 38 -232.60681 0.58389 0.21253 INTE EXTERN> -0.23840 -232.36841 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-232.368406" Parameter: ENE2 <- "-232.368406" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-232.242468" Parameter: ENE2 -> "-232.368406" Comparing "-232.242468" and "-232.368406". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "3159" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 20.324000 XMAX = 20.324000 XAVE = 20.324000 YMIN = 27.295000 YMAX = 27.295000 YAVE = 27.295000 ZMIN = 8.588000 ZMAX = 8.588000 ZAVE = 8.588000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "20.324" Parameter: X1 <- "20.324" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "27.295" Parameter: Y1 <- "27.295" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "8.588" Parameter: Z1 <- "8.588" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "3160" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 18.464000 XMAX = 18.464000 XAVE = 18.464000 YMIN = 28.410000 YMAX = 28.410000 YAVE = 28.410000 ZMIN = 8.271000 ZMAX = 8.271000 ZAVE = 8.271000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "18.464" Parameter: X2 <- "18.464" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "28.41" Parameter: Y2 <- "28.41" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "8.271" Parameter: Z2 <- "8.271" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "18.464" Parameter: I1 -> "3159" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "28.41" Parameter: I1 -> "3159" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "8.271" Parameter: I1 -> "3159" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "20.324" Parameter: I2 -> "3160" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "27.295" Parameter: I2 -> "3160" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "8.588" Parameter: I2 -> "3160" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "206" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "207" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "207" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "207" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "207" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "207" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "208" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "208" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "208" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "208" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "208" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "209" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "209" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "209" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "209" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "209" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "210" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "210" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "210" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "210" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "210" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "211" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "211" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "211" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "211" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "211" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "212" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "212" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "212" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "212" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "212" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "213" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "213" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "213" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "213" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "213" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "3284" Parameter: I1 <- "3284" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "213" Parameter: II -> "213" UPDECI: Nonbond update at step 38 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 219 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 39 -219.97912 -12.62769 0.21669 INTE EXTERN> -0.24427 -219.73485 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-219.734852" Parameter: ENE1 <- "-219.734852" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "213" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "3285" Parameter: I2 <- "3285" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "213" Parameter: II -> "213" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 198 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 40 -219.93819 -0.04093 0.22689 INTE EXTERN> 0.96908 -220.90727 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-220.907269" Parameter: ENE2 <- "-220.907269" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-219.734852" Parameter: ENE2 -> "-220.907269" Comparing "-219.734852" and "-220.907269". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "3284" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 8.200000 XMAX = 8.200000 XAVE = 8.200000 YMIN = 45.304000 YMAX = 45.304000 YAVE = 45.304000 ZMIN = 18.517000 ZMAX = 18.517000 ZAVE = 18.517000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "8.2" Parameter: X1 <- "8.2" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "45.304" Parameter: Y1 <- "45.304" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "18.517" Parameter: Z1 <- "18.517" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "3285" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 6.481000 XMAX = 6.481000 XAVE = 6.481000 YMIN = 43.963000 YMAX = 43.963000 YAVE = 43.963000 ZMIN = 18.283000 ZMAX = 18.283000 ZAVE = 18.283000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "6.481" Parameter: X2 <- "6.481" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "43.963" Parameter: Y2 <- "43.963" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "18.283" Parameter: Z2 <- "18.283" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "6.481" Parameter: I1 -> "3284" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "43.963" Parameter: I1 -> "3284" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "18.283" Parameter: I1 -> "3284" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "8.2" Parameter: I2 -> "3285" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "45.304" Parameter: I2 -> "3285" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "18.517" Parameter: I2 -> "3285" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "213" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "214" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "214" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "214" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "214" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "214" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "215" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "215" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "215" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "215" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "215" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "216" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "216" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "216" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "216" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "216" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "217" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "217" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "217" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "217" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "217" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "218" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "218" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "218" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "218" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "3353" Parameter: I1 <- "3353" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "218" Parameter: II -> "218" UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 206 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 41 -198.12686 -21.81132 0.16100 INTE EXTERN> 0.07870 -198.20556 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-198.20556" Parameter: ENE1 <- "-198.20556" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "218" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "3354" Parameter: I2 <- "3354" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "218" Parameter: II -> "218" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 160 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 42 -154.90665 -43.22022 0.14082 INTE EXTERN> -0.35263 -154.55401 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-154.554013" Parameter: ENE2 <- "-154.554013" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-198.20556" Parameter: ENE2 -> "-154.554013" Comparing "-198.20556" and "-154.554013". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "218" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "218" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "219" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "219" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "219" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "219" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "219" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "220" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "220" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "220" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "220" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "220" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "221" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "221" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "221" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "221" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "221" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "222" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "222" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "222" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "222" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "3423" Parameter: I1 <- "3423" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "222" Parameter: II -> "222" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 174 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 43 -143.88661 -11.02004 0.14238 INTE EXTERN> 0.55737 -144.44397 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-144.443974" Parameter: ENE1 <- "-144.443974" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "222" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "3424" Parameter: I2 <- "3424" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "222" Parameter: II -> "222" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 122 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 44 -88.95572 -54.93089 0.09950 INTE EXTERN> 0.06732 -89.02304 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-89.0230395" Parameter: ENE2 <- "-89.0230395" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-144.443974" Parameter: ENE2 -> "-89.0230395" Comparing "-144.443974" and "-89.0230395". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "222" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "222" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "223" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "223" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "223" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "223" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "223" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "224" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "224" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "224" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "224" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "224" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "225" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "225" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "225" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "225" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "225" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "3470" Parameter: I1 <- "3470" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "225" Parameter: II -> "225" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 183 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 45 -151.10938 62.15366 0.16098 INTE EXTERN> 0.94460 -152.05398 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-152.053977" Parameter: ENE1 <- "-152.053977" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "225" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "3471" Parameter: I2 <- "3471" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "225" Parameter: II -> "225" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 149 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 46 -125.04733 -26.06205 0.13273 INTE EXTERN> -0.21500 -124.83232 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-124.832323" Parameter: ENE2 <- "-124.832323" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-152.053977" Parameter: ENE2 -> "-124.832323" Comparing "-152.053977" and "-124.832323". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "225" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "226" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "226" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "226" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "226" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "226" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "227" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "227" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "227" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "227" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "227" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "228" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "228" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "228" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "228" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "228" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "229" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "229" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "229" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "229" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "3538" Parameter: I1 <- "3538" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "229" Parameter: II -> "229" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 201 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 47 -194.17289 69.12556 0.24438 INTE EXTERN> 1.77914 -195.95202 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-195.952021" Parameter: ENE1 <- "-195.952021" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "229" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "3539" Parameter: I2 <- "3539" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "229" Parameter: II -> "229" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 154 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 48 -133.15210 -61.02079 0.10811 INTE EXTERN> -0.08611 -133.06599 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-133.065991" Parameter: ENE2 <- "-133.065991" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-195.952021" Parameter: ENE2 -> "-133.065991" Comparing "-195.952021" and "-133.065991". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "229" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "229" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "230" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "230" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "230" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "230" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "230" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "231" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "231" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "231" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "231" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "231" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "232" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "232" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "232" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "232" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "232" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "233" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "233" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "233" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "233" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "233" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "234" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "234" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "234" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "234" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "3618" Parameter: I1 <- "3618" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "234" Parameter: II -> "234" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 353 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 49 -288.64102 155.48892 0.22486 INTE EXTERN> 0.61700 -289.25802 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-289.258018" Parameter: ENE1 <- "-289.258018" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "234" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "3619" Parameter: I2 <- "3619" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "234" Parameter: II -> "234" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 340 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 50 -265.85939 -22.78162 0.20039 INTE EXTERN> 1.10250 -266.96189 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-266.961894" Parameter: ENE2 <- "-266.961894" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-289.258018" Parameter: ENE2 -> "-266.961894" Comparing "-289.258018" and "-266.961894". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "234" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "234" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "235" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "235" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "235" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "235" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "235" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "236" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "236" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "236" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "236" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "236" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "237" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "237" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "237" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "237" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "237" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "238" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "238" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "238" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "238" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "238" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "239" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "239" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "239" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "239" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "239" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "240" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "240" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "240" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "240" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "240" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "241" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "241" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "241" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "241" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "241" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "242" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "242" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "242" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "242" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "242" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "243" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "243" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "243" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "243" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "243" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "244" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "244" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "244" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "244" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "244" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "245" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "245" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "245" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "245" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "245" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "246" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "246" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "246" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "246" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "246" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "247" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "247" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "247" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "247" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "247" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "248" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "248" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "248" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "248" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "248" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "3849" Parameter: I1 <- "3849" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "248" Parameter: II -> "248" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 170 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 51 -176.63868 -89.22071 0.21224 INTE EXTERN> -0.54205 -176.09664 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-176.096636" Parameter: ENE1 <- "-176.096636" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "248" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "3850" Parameter: I2 <- "3850" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "248" Parameter: II -> "248" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 190 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 52 -198.86639 22.22771 0.21255 INTE EXTERN> 0.60634 -199.47273 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-199.472731" Parameter: ENE2 <- "-199.472731" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-176.096636" Parameter: ENE2 -> "-199.472731" Comparing "-176.096636" and "-199.472731". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "3849" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 9.620000 XMAX = 9.620000 XAVE = 9.620000 YMIN = 47.657000 YMAX = 47.657000 YAVE = 47.657000 ZMIN = -2.558000 ZMAX = -2.558000 ZAVE = -2.558000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "9.62" Parameter: X1 <- "9.62" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "47.657" Parameter: Y1 <- "47.657" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "-2.558" Parameter: Z1 <- "-2.558" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "3850" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 11.556000 XMAX = 11.556000 XAVE = 11.556000 YMIN = 46.635000 YMAX = 46.635000 YAVE = 46.635000 ZMIN = -2.691000 ZMAX = -2.691000 ZAVE = -2.691000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "11.556" Parameter: X2 <- "11.556" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "46.635" Parameter: Y2 <- "46.635" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "-2.691" Parameter: Z2 <- "-2.691" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "11.556" Parameter: I1 -> "3849" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "46.635" Parameter: I1 -> "3849" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "-2.691" Parameter: I1 -> "3849" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "9.62" Parameter: I2 -> "3850" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "47.657" Parameter: I2 -> "3850" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "-2.558" Parameter: I2 -> "3850" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "248" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "249" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "249" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "249" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "249" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "249" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "250" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "250" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "250" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "250" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "250" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "251" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "251" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "251" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "251" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "251" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "252" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "252" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "252" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "252" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "252" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "253" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "253" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "253" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "253" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "253" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "254" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "254" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "254" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "254" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "254" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "255" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "255" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "255" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "255" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "255" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "256" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "256" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "256" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "256" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "256" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "257" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "257" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "257" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "257" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "257" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "258" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "258" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "258" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "258" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "258" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "259" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "259" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "259" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "259" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "259" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "260" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "260" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "260" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "260" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "260" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "261" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "261" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "261" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "261" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "261" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "4030" Parameter: I1 <- "4030" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "261" Parameter: II -> "261" UPDECI: Nonbond update at step 52 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 109 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 53 -75.25311 -123.61328 0.08943 INTE EXTERN> 0.51829 -75.77141 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-75.771406" Parameter: ENE1 <- "-75.771406" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "261" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "4031" Parameter: I2 <- "4031" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "261" Parameter: II -> "261" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 125 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 54 -63.49650 -11.75661 0.06044 INTE EXTERN> 0.06722 -63.56372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-63.5637215" Parameter: ENE2 <- "-63.5637215" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-75.771406" Parameter: ENE2 -> "-63.5637215" Comparing "-75.771406" and "-63.5637215". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "261" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "262" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "262" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "262" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "262" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "262" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "263" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "263" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "263" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "263" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "263" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "264" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "264" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "264" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "264" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "264" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "265" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "265" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "265" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "265" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "4098" Parameter: I1 <- "4098" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "265" Parameter: II -> "265" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 134 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 55 -110.94885 47.45235 0.12201 INTE EXTERN> -0.25028 -110.69857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-110.698569" Parameter: ENE1 <- "-110.698569" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "265" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "4099" Parameter: I2 <- "4099" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "265" Parameter: II -> "265" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 103 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 56 -65.11626 -45.83259 0.07951 INTE EXTERN> 0.10231 -65.21857 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-65.2185694" Parameter: ENE2 <- "-65.2185694" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-110.698569" Parameter: ENE2 -> "-65.2185694" Comparing "-110.698569" and "-65.2185694". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "265" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "265" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "266" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "266" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "266" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "266" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "266" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "267" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "267" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "267" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "267" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "267" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "268" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "268" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "268" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "268" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "268" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "269" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "269" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "269" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "269" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "269" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "270" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "270" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "270" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "270" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "270" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "271" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "271" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "271" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "271" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "271" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "4190" Parameter: I1 <- "4190" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "271" Parameter: II -> "271" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 103 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 57 -63.65205 -1.46421 0.05573 INTE EXTERN> -0.32009 -63.33196 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-63.3319621" Parameter: ENE1 <- "-63.3319621" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "271" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "4191" Parameter: I2 <- "4191" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "271" Parameter: II -> "271" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 100 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 58 -47.78408 -15.86797 0.04505 INTE EXTERN> -0.19014 -47.59395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-47.5939451" Parameter: ENE2 <- "-47.5939451" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-63.3319621" Parameter: ENE2 -> "-47.5939451" Comparing "-63.3319621" and "-47.5939451". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "271" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "272" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "272" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "272" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "272" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "272" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "273" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "273" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "273" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "273" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "273" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "274" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "274" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "274" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "274" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "274" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "275" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "275" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "275" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "275" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "275" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "276" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "276" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "276" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "276" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "276" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "277" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "277" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "277" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "277" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "277" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "278" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "278" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "278" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "278" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "278" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "279" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "279" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "279" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "279" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "279" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "280" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "280" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "280" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "280" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "280" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "281" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "281" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "281" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "281" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "281" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "282" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "282" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "282" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "282" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "282" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "283" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "283" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "283" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "283" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "283" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "284" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "284" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "284" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "284" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "284" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "285" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "285" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "285" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "285" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "285" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "286" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "286" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "286" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "286" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "286" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "287" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "287" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "287" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "287" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "287" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "288" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "288" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "288" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "288" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "288" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "289" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "289" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "289" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "289" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "289" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "290" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "290" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "290" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "290" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "290" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "291" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "291" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "291" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "291" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "291" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "292" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "292" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "292" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "292" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "292" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "293" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "293" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "293" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "293" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "293" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "294" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "294" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "294" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "294" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "294" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "295" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "295" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "295" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "295" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "295" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "296" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "296" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "296" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "296" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "296" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "4587" Parameter: I1 <- "4587" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "296" Parameter: II -> "296" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 192 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 59 -178.61565 130.83157 0.20660 INTE EXTERN> -0.25397 -178.36168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-178.361681" Parameter: ENE1 <- "-178.361681" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "296" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "4588" Parameter: I2 <- "4588" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "296" Parameter: II -> "296" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 197 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 60 -148.63918 -29.97648 0.11561 INTE EXTERN> -0.20269 -148.43649 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-148.436485" Parameter: ENE2 <- "-148.436485" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-178.361681" Parameter: ENE2 -> "-148.436485" Comparing "-178.361681" and "-148.436485". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "296" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "297" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "297" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "297" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "297" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "297" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "298" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "298" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "298" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "298" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "298" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "299" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "299" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "299" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "299" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "299" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "300" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "300" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "300" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "300" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "300" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "301" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "301" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "301" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "301" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "301" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "302" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "302" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "302" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "302" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "302" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "303" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "303" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "303" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "303" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "303" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "304" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "304" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "304" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "304" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "304" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "305" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "305" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "305" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "305" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "305" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "306" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "306" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "306" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "306" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "306" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "307" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "307" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "307" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "307" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "307" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "308" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "308" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "308" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "308" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "308" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "309" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "309" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "309" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "309" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "309" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "310" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "310" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "310" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "310" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "310" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "311" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "311" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "311" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "311" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "311" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "312" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "312" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "312" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "312" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "312" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "313" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "313" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "313" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "313" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "313" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "314" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "314" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "314" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "314" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "314" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "315" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "315" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "315" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "315" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "315" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "316" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "316" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "316" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "316" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "316" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "4931" Parameter: I1 <- "4931" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "316" Parameter: II -> "316" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 106 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 61 -57.00640 -91.63278 0.05327 INTE EXTERN> -0.22625 -56.78015 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-56.780153" Parameter: ENE1 <- "-56.780153" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "316" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "4932" Parameter: I2 <- "4932" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "316" Parameter: II -> "316" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 116 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 62 -67.18458 10.17818 0.07076 INTE EXTERN> -0.00025 -67.18433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-67.1843336" Parameter: ENE2 <- "-67.1843336" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-56.780153" Parameter: ENE2 -> "-67.1843336" Comparing "-56.780153" and "-67.1843336". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "4931" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 36.436000 XMAX = 36.436000 XAVE = 36.436000 YMIN = 60.104000 YMAX = 60.104000 YAVE = 60.104000 ZMIN = 1.226000 ZMAX = 1.226000 ZAVE = 1.226000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "36.436" Parameter: X1 <- "36.436" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "60.104" Parameter: Y1 <- "60.104" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "1.226" Parameter: Z1 <- "1.226" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "4932" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 37.200000 XMAX = 37.200000 XAVE = 37.200000 YMIN = 60.383000 YMAX = 60.383000 YAVE = 60.383000 ZMIN = 3.269000 ZMAX = 3.269000 ZAVE = 3.269000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "37.2" Parameter: X2 <- "37.2" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "60.383" Parameter: Y2 <- "60.383" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "3.269" Parameter: Z2 <- "3.269" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "37.2" Parameter: I1 -> "4931" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "60.383" Parameter: I1 -> "4931" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "3.269" Parameter: I1 -> "4931" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "36.436" Parameter: I2 -> "4932" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "60.104" Parameter: I2 -> "4932" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "1.226" Parameter: I2 -> "4932" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "316" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "317" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "317" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "317" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "317" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "4943" Parameter: I1 <- "4943" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "317" Parameter: II -> "317" UPDECI: Nonbond update at step 62 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 112 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 63 -178.31060 111.12601 0.24758 INTE EXTERN> 0.78569 -179.09629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-179.096291" Parameter: ENE1 <- "-179.096291" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "317" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "4944" Parameter: I2 <- "4944" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "317" Parameter: II -> "317" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 138 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 64 -146.04281 -32.26779 0.16904 INTE EXTERN> -0.17379 -145.86902 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-145.869017" Parameter: ENE2 <- "-145.869017" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-179.096291" Parameter: ENE2 -> "-145.869017" Comparing "-179.096291" and "-145.869017". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "317" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "317" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "318" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "318" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "318" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "318" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "318" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "319" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "319" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "319" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "319" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "319" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "320" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "320" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "320" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "320" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "320" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "321" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "321" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "321" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "321" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "321" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "322" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "322" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "322" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "322" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "322" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "323" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "323" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "323" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "323" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "5023" Parameter: I1 <- "5023" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "323" Parameter: II -> "323" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 116 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 65 -97.71152 -48.33129 0.08100 INTE EXTERN> -0.12863 -97.58290 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-97.582895" Parameter: ENE1 <- "-97.582895" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "323" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "5024" Parameter: I2 <- "5024" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "323" Parameter: II -> "323" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 106 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 66 -68.97589 -28.73563 0.06005 INTE EXTERN> -0.08897 -68.88692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-68.8869224" Parameter: ENE2 <- "-68.8869224" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-97.582895" Parameter: ENE2 -> "-68.8869224" Comparing "-97.582895" and "-68.8869224". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "323" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "323" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "324" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "324" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "324" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "324" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "5035" Parameter: I1 <- "5035" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "324" Parameter: II -> "324" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 190 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 67 -168.48598 99.51009 0.11677 INTE EXTERN> -0.73097 -167.75501 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-167.755007" Parameter: ENE1 <- "-167.755007" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "324" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "5036" Parameter: I2 <- "5036" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "324" Parameter: II -> "324" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 198 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 68 -195.85815 27.37217 0.16772 INTE EXTERN> 0.46485 -196.32299 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-196.322993" Parameter: ENE2 <- "-196.322993" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-167.755007" Parameter: ENE2 -> "-196.322993" Comparing "-167.755007" and "-196.322993". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "5035" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 29.122000 XMAX = 29.122000 XAVE = 29.122000 YMIN = 65.507000 YMAX = 65.507000 YAVE = 65.507000 ZMIN = 9.226000 ZMAX = 9.226000 ZAVE = 9.226000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "29.122" Parameter: X1 <- "29.122" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "65.507" Parameter: Y1 <- "65.507" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "9.226" Parameter: Z1 <- "9.226" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "5036" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 27.585000 XMAX = 27.585000 XAVE = 27.585000 YMIN = 65.138000 YMAX = 65.138000 YAVE = 65.138000 ZMIN = 10.746000 ZMAX = 10.746000 ZAVE = 10.746000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "27.585" Parameter: X2 <- "27.585" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "65.138" Parameter: Y2 <- "65.138" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "10.746" Parameter: Z2 <- "10.746" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "27.585" Parameter: I1 -> "5035" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "65.138" Parameter: I1 -> "5035" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "10.746" Parameter: I1 -> "5035" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "29.122" Parameter: I2 -> "5036" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "65.507" Parameter: I2 -> "5036" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "9.226" Parameter: I2 -> "5036" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "324" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "324" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "325" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "325" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "325" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "325" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "325" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "326" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "326" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "326" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "326" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "326" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "327" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "327" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "327" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "327" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "327" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "328" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "328" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "328" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "328" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "328" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "329" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "329" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "329" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "329" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "329" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "330" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "330" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "330" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "330" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "330" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "331" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "331" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "331" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "331" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "331" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "332" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "332" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "332" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "332" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "332" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "333" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "333" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "333" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "333" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "333" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "334" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "334" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "334" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "334" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "334" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "335" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "335" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "335" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "335" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "335" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "336" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "336" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "336" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "336" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "336" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "337" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "337" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "337" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "337" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "337" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "338" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "338" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "338" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "338" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "338" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "339" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "339" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "339" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "339" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "339" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "340" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "340" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "340" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "340" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "340" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "341" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "341" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "341" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "341" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "341" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "342" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "342" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "342" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "342" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "342" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "343" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "343" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "343" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "343" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "343" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "344" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "344" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "344" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "344" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "344" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "345" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "345" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "345" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "345" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "345" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "5339" Parameter: I1 <- "5339" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "345" Parameter: II -> "345" UPDECI: Nonbond update at step 68 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 330 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 69 -217.08412 21.22597 0.17216 INTE EXTERN> -0.58440 -216.49971 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-216.499715" Parameter: ENE1 <- "-216.499715" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "345" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "5340" Parameter: I2 <- "5340" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "345" Parameter: II -> "345" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 325 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 70 -249.93049 32.84637 0.21111 INTE EXTERN> 2.36406 -252.29455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-252.294547" Parameter: ENE2 <- "-252.294547" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-216.499715" Parameter: ENE2 -> "-252.294547" Comparing "-216.499715" and "-252.294547". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "5339" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 28.309000 XMAX = 28.309000 XAVE = 28.309000 YMIN = 50.204000 YMAX = 50.204000 YAVE = 50.204000 ZMIN = 12.542000 ZMAX = 12.542000 ZAVE = 12.542000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "28.309" Parameter: X1 <- "28.309" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "50.204" Parameter: Y1 <- "50.204" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "12.542" Parameter: Z1 <- "12.542" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "5340" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 29.997000 XMAX = 29.997000 XAVE = 29.997000 YMIN = 49.107000 YMAX = 49.107000 YAVE = 49.107000 ZMIN = 11.669000 ZMAX = 11.669000 ZAVE = 11.669000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "29.997" Parameter: X2 <- "29.997" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "49.107" Parameter: Y2 <- "49.107" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "11.669" Parameter: Z2 <- "11.669" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "29.997" Parameter: I1 -> "5339" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "49.107" Parameter: I1 -> "5339" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "11.669" Parameter: I1 -> "5339" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "28.309" Parameter: I2 -> "5340" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "50.204" Parameter: I2 -> "5340" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "12.542" Parameter: I2 -> "5340" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "345" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "346" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "346" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "346" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "346" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "346" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "347" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "347" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "347" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "347" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "347" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "348" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "348" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "348" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "348" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "348" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "349" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "349" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "349" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "349" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "349" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "350" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "350" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "350" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "350" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "350" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "351" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "351" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "351" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "351" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "351" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "352" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "352" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "352" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "352" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "5451" Parameter: I1 <- "5451" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "352" Parameter: II -> "352" UPDECI: Nonbond update at step 70 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 222 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 71 -205.19397 -44.73652 0.15619 INTE EXTERN> -0.77705 -204.41692 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-204.416917" Parameter: ENE1 <- "-204.416917" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "352" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "5452" Parameter: I2 <- "5452" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "352" Parameter: II -> "352" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 223 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 72 -224.03345 18.83948 0.18986 INTE EXTERN> 0.39703 -224.43048 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-224.430476" Parameter: ENE2 <- "-224.430476" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-204.416917" Parameter: ENE2 -> "-224.430476" Comparing "-204.416917" and "-224.430476". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "5451" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 29.269000 XMAX = 29.269000 XAVE = 29.269000 YMIN = 28.201000 YMAX = 28.201000 YAVE = 28.201000 ZMIN = 23.289000 ZMAX = 23.289000 ZAVE = 23.289000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "29.269" Parameter: X1 <- "29.269" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "28.201" Parameter: Y1 <- "28.201" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "23.289" Parameter: Z1 <- "23.289" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "5452" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 27.821000 XMAX = 27.821000 XAVE = 27.821000 YMIN = 29.214000 YMAX = 29.214000 YAVE = 29.214000 ZMIN = 24.596000 ZMAX = 24.596000 ZAVE = 24.596000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "27.821" Parameter: X2 <- "27.821" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "29.214" Parameter: Y2 <- "29.214" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "24.596" Parameter: Z2 <- "24.596" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "27.821" Parameter: I1 -> "5451" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "29.214" Parameter: I1 -> "5451" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "24.596" Parameter: I1 -> "5451" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "29.269" Parameter: I2 -> "5452" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "28.201" Parameter: I2 -> "5452" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "23.289" Parameter: I2 -> "5452" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "352" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "352" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "353" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "353" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "353" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "353" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "353" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "354" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "354" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "354" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "354" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "354" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "355" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "355" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "355" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "355" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "355" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "356" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "356" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "356" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "356" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "356" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "357" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "357" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "357" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "357" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "357" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "358" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "358" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "358" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "358" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "358" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "359" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "359" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "359" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "359" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "359" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "360" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "360" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "360" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "360" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "360" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "361" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "361" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "361" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "361" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "361" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "362" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "362" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "362" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "362" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "362" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "363" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "363" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "363" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "363" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "363" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "364" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "364" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "364" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "364" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "364" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "365" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "365" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "365" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "365" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "365" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "366" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "366" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "366" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "366" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "366" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "367" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "367" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "367" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "367" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "367" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "368" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "368" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "368" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "368" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "368" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "369" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "369" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "369" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "369" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "5720" Parameter: I1 <- "5720" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "369" Parameter: II -> "369" UPDECI: Nonbond update at step 72 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 175 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 73 -189.34473 -34.68872 0.13327 INTE EXTERN> 1.70292 -191.04765 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-191.047649" Parameter: ENE1 <- "-191.047649" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "369" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "5721" Parameter: I2 <- "5721" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "369" Parameter: II -> "369" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 212 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 74 -209.03742 19.69270 0.13856 INTE EXTERN> 1.42527 -210.46270 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-210.462698" Parameter: ENE2 <- "-210.462698" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-191.047649" Parameter: ENE2 -> "-210.462698" Comparing "-191.047649" and "-210.462698". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "5720" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 19.329000 XMAX = 19.329000 XAVE = 19.329000 YMIN = 59.391000 YMAX = 59.391000 YAVE = 59.391000 ZMIN = 21.279000 ZMAX = 21.279000 ZAVE = 21.279000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "19.329" Parameter: X1 <- "19.329" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "59.391" Parameter: Y1 <- "59.391" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "21.279" Parameter: Z1 <- "21.279" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "5721" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 19.704000 XMAX = 19.704000 XAVE = 19.704000 YMIN = 59.357000 YMAX = 59.357000 YAVE = 59.357000 ZMIN = 19.120000 ZMAX = 19.120000 ZAVE = 19.120000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "19.704" Parameter: X2 <- "19.704" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "59.357" Parameter: Y2 <- "59.357" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "19.12" Parameter: Z2 <- "19.12" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "19.704" Parameter: I1 -> "5720" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "59.357" Parameter: I1 -> "5720" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "19.12" Parameter: I1 -> "5720" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "19.329" Parameter: I2 -> "5721" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "59.391" Parameter: I2 -> "5721" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "21.279" Parameter: I2 -> "5721" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "369" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "369" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "370" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "370" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "370" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "370" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "370" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "5735" Parameter: I1 <- "5735" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "370" Parameter: II -> "370" UPDECI: Nonbond update at step 74 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 77 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 75 -44.39895 -164.63847 0.05099 INTE EXTERN> -0.21781 -44.18114 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-44.1811409" Parameter: ENE1 <- "-44.1811409" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "370" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "5736" Parameter: I2 <- "5736" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "370" Parameter: II -> "370" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 54 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 76 -42.65123 -1.74772 0.05788 INTE EXTERN> 0.00866 -42.65989 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-42.6598908" Parameter: ENE2 <- "-42.6598908" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-44.1811409" Parameter: ENE2 -> "-42.6598908" Comparing "-44.1811409" and "-42.6598908". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "370" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "371" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "371" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "371" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "371" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "371" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "372" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "372" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "372" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "372" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "372" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "373" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "373" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "373" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "373" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "373" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "374" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "374" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "374" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "374" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "374" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "375" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "375" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "375" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "375" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "375" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "376" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "376" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "376" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "376" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "376" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "377" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "377" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "377" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "377" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "377" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "5844" Parameter: I1 <- "5844" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "377" Parameter: II -> "377" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 191 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 77 -182.59028 139.93906 0.23904 INTE EXTERN> 0.32910 -182.91938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-182.919384" Parameter: ENE1 <- "-182.919384" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "377" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "5845" Parameter: I2 <- "5845" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "377" Parameter: II -> "377" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 157 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 78 -106.84091 -75.74937 0.09928 INTE EXTERN> -0.20020 -106.64071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-106.640715" Parameter: ENE2 <- "-106.640715" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-182.919384" Parameter: ENE2 -> "-106.640715" Comparing "-182.919384" and "-106.640715". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "377" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "378" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "378" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "378" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "378" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "378" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "379" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "379" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "379" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "379" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "379" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "380" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "380" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "380" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "380" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "380" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "381" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "381" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "381" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "381" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "381" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "382" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "382" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "382" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "382" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "382" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "383" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "383" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "383" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "383" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "383" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "384" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "384" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "384" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "384" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "5946" Parameter: I1 <- "5946" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "384" Parameter: II -> "384" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 95 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 79 -67.99658 -38.84433 0.09684 INTE EXTERN> -0.33539 -67.66119 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-67.6611923" Parameter: ENE1 <- "-67.6611923" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "384" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "5947" Parameter: I2 <- "5947" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "384" Parameter: II -> "384" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 94 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 80 -48.71553 -19.28105 0.05128 INTE EXTERN> -0.06645 -48.64908 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-48.6490844" Parameter: ENE2 <- "-48.6490844" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-67.6611923" Parameter: ENE2 -> "-48.6490844" Comparing "-67.6611923" and "-48.6490844". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "384" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "384" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "385" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "385" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "385" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "385" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "385" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "386" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "386" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "386" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "386" SELRPN> 15 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "15" Comparing "15" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "386" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "5978" Parameter: I1 <- "5978" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "386" Parameter: II -> "386" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 154 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 81 -73.02996 24.31442 0.05927 INTE EXTERN> -0.26925 -72.76071 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-72.7607091" Parameter: ENE1 <- "-72.7607091" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "386" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "5979" Parameter: I2 <- "5979" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "386" Parameter: II -> "386" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 164 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 82 -81.00490 7.97494 0.06598 INTE EXTERN> -0.13000 -80.87490 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-80.8748988" Parameter: ENE2 <- "-80.8748988" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-72.7607091" Parameter: ENE2 -> "-80.8748988" Comparing "-72.7607091" and "-80.8748988". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "5978" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 11.561000 XMAX = 11.561000 XAVE = 11.561000 YMIN = 24.463000 YMAX = 24.463000 YAVE = 24.463000 ZMIN = 17.167000 ZMAX = 17.167000 ZAVE = 17.167000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "11.561" Parameter: X1 <- "11.561" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "24.463" Parameter: Y1 <- "24.463" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "17.167" Parameter: Z1 <- "17.167" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "5979" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 12.877000 XMAX = 12.877000 XAVE = 12.877000 YMIN = 24.470000 YMAX = 24.470000 YAVE = 24.470000 ZMIN = 15.411000 ZMAX = 15.411000 ZAVE = 15.411000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "12.877" Parameter: X2 <- "12.877" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "24.47" Parameter: Y2 <- "24.47" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "15.411" Parameter: Z2 <- "15.411" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "12.877" Parameter: I1 -> "5978" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "24.47" Parameter: I1 -> "5978" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "15.411" Parameter: I1 -> "5978" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "11.561" Parameter: I2 -> "5979" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "24.463" Parameter: I2 -> "5979" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "17.167" Parameter: I2 -> "5979" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "386" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "387" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "387" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "387" SELRPN> 12 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "12" Comparing "12" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type OD1 end Parameter: II -> "387" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "5990" Parameter: I1 <- "5990" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "387" Parameter: II -> "387" UPDECI: Nonbond update at step 82 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 106 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 83 -79.18904 -1.81586 0.08171 INTE EXTERN> -0.22739 -78.96165 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-78.9616507" Parameter: ENE1 <- "-78.9616507" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "387" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "5991" Parameter: I2 <- "5991" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "387" Parameter: II -> "387" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 108 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 84 -79.25845 0.06942 0.09173 INTE EXTERN> 0.69708 -79.95553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-79.9555275" Parameter: ENE2 <- "-79.9555275" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-78.9616507" Parameter: ENE2 -> "-79.9555275" Comparing "-78.9616507" and "-79.9555275". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "5990" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 5.781000 XMAX = 5.781000 XAVE = 5.781000 YMIN = 24.720000 YMAX = 24.720000 YAVE = 24.720000 ZMIN = 11.918000 ZMAX = 11.918000 ZAVE = 11.918000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "5.781" Parameter: X1 <- "5.781" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "24.72" Parameter: Y1 <- "24.72" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "11.918" Parameter: Z1 <- "11.918" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "5991" SELRPN> 1 atoms have been selected out of 6115 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 4.492000 XMAX = 4.492000 XAVE = 4.492000 YMIN = 26.160000 YMAX = 26.160000 YAVE = 26.160000 ZMIN = 12.955000 ZMAX = 12.955000 ZAVE = 12.955000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "4.492" Parameter: X2 <- "4.492" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "26.16" Parameter: Y2 <- "26.16" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "12.955" Parameter: Z2 <- "12.955" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "4.492" Parameter: I1 -> "5990" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "26.16" Parameter: I1 -> "5990" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "12.955" Parameter: I1 -> "5990" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "5.781" Parameter: I2 -> "5991" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "24.72" Parameter: I2 -> "5991" SELRPN> 1 atoms have been selected out of 6115 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "11.918" Parameter: I2 -> "5991" SELRPN> 1 atoms have been selected out of 6115 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "387" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "387" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "388" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "388" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "388" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "388" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "388" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "389" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "389" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "389" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "389" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "389" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "390" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "390" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "390" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "390" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "390" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "391" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "391" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "391" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "391" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "391" Parameter: OXT2 -> "OCT2" SELRPN> 1 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "1" Comparing "1" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type @oxt1 end Parameter: II -> "391" Parameter: OXT1 -> "OCT1" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "6045" Parameter: I1 <- "6045" CHARMM> intere sele ires @ii .and. type @oxt1 end - CHARMM> sele .not. ( ires @ii .and. type @oxt1 ) end Parameter: II -> "391" Parameter: OXT1 -> "OCT1" Parameter: II -> "391" Parameter: OXT1 -> "OCT1" UPDECI: Nonbond update at step 84 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1659839 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6047 Please check group boundary definitions. General atom nonbond list generation found: 1111035 ATOM PAIRS WERE FOUND FOR ATOM LIST 78550 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 96 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 85 -101.40334 22.14489 0.13536 INTE EXTERN> -0.42770 -100.97564 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-100.975643" Parameter: ENE1 <- "-100.975643" CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "391" Parameter: OXT2 -> "OCT2" SELRPN> 1 atoms have been selected out of 6115 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "6046" Parameter: I2 <- "6046" CHARMM> intere sele ires @ii .and. type @oxt2 end - CHARMM> sele .not. ( ires @ii .and. type @oxt2 ) end Parameter: II -> "391" Parameter: OXT2 -> "OCT2" Parameter: II -> "391" Parameter: OXT2 -> "OCT2" SELRPN> 1 atoms have been selected out of 6115 SELRPN> 6114 atoms have been selected out of 6115 INTER: Normal Atom Nonbondselected 77 from a total of 1111035 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 86 -72.17380 -29.22954 0.07526 INTE EXTERN> -0.07326 -72.10054 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-72.1005415" Parameter: ENE2 <- "-72.1005415" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-100.975643" Parameter: ENE2 -> "-72.1005415" Comparing "-100.975643" and "-72.1005415". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> incr ii by 1 Parameter: II <- "392" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "392" and "392". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "392" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "392" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "392" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 6115 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> incr ii by 1 Parameter: II <- "393" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "392" Comparing "393" and "392". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> !PATCH sites of titration CHARMM> CHARMM> set bobo ( .not. ( type N .or. type C )) Parameter: BOBO <- "( .NOT. ( TYPE N .OR. TYPE C ))" CHARMM> set tsites resn asp .or. resn glu .or. resn his .or. resn hsd Parameter: TSITES <- "RESN ASP .OR. RESN GLU .OR. RESN HIS .OR. RESN HSD" CHARMM> CHARMM> set ii 1 Parameter: II <- "1" CHARMM> prnlev @prn Parameter: PRN -> "1" CHARMM> CHARMM> hbuild PRNHBD: CUToff Hydrogen Bond distance = 0.5000 Angle = 90.0000 CuT switching ON HB dist. = 4.0000 OFf HB dist. = 5.0000 CuT switching ON Hb Angle = 90.0000 OFf Hb Angle = 90.0000 NO ACceptor antecedents included All hydrogen bonds for each hydrogen will be found Hydrogen bonds between excluded atoms will be kept NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec FSWItch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 12.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 11.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 0 atom exclusions. There are 0 group pairs and 0 group exclusions. with mode 5 found 17466 exclusions and 16186 interactions(1-4) found 3761 group exclusions. CUToff Hydrogen Bond distance = 0.5000 Angle = 90.0000 CuT switching ON HB dist. = 4.0000 OFf HB dist. = 5.0000 CuT switching ON Hb Angle = 90.0000 OFf Hb Angle = 90.0000 NO ACceptor antecedents included dihedral PHI STePs for spin = 10.0000 cutoff for water acceptor search CUTWat= 7.5000 Place: HE2 , , , constructed for donor 1 51 HIS NE2 . Place: HE2 , , , constructed for donor 1 55 HIS NE2 . Place: HE2 , , , constructed for donor 1 95 HIS NE2 . Place: HE2 , , , constructed for donor 1 151 HIS NE2 . Place: HE2 , , , constructed for donor 1 187 HIS NE2 . Place: HE2 , , , constructed for donor 1 366 HIS NE2 . Place: HE2 , , , constructed for donor 1 368 HIS NE2 . NBONDX: 216 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 7 GLU OE2 . NBONDX: 340 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 10 ASP OD2 . NBONDX: 370 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 23 GLU OE2 . NBONDX: 726 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 38 ASP OD2 . NBONDX: 271 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 68 ASP OD2 . NBONDX: 350 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 85 GLU OE2 . NBONDX: 552 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 89 ASP OD2 . NBONDX: 233 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 110 GLU OE2 . NBONDX: 227 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 112 ASP OD2 . NBONDX: 503 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 122 GLU OE2 . NBONDX: 305 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 131 GLU OE2 . NBONDX: 230 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 136 ASP OD2 . NBONDX: 236 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 137 ASP OD2 . NBONDX: 340 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 140 GLU OE2 . NBONDX: 474 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 144 ASP OD2 . NBONDX: 391 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 171 GLU OE2 . NBONDX: 406 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 186 ASP OD2 . NBONDX: 334 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 202 GLU OE2 . NBONDX: 517 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 206 GLU OE2 . NBONDX: 436 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 213 GLU OE2 . NBONDX: 322 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 218 ASP OD2 . NBONDX: 258 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 222 ASP OD2 . NBONDX: 306 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 225 GLU OE2 . NBONDX: 325 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 229 ASP OD2 . NBONDX: 687 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 234 ASP OD2 . NBONDX: 338 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 248 GLU OE2 . NBONDX: 258 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 261 GLU OE2 . NBONDX: 208 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 265 ASP OD2 . NBONDX: 207 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 271 GLU OE2 . NBONDX: 397 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 296 GLU OE2 . NBONDX: 218 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 316 GLU OE2 . NBONDX: 299 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 317 ASP OD2 . NBONDX: 238 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 323 ASP OD2 . NBONDX: 411 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 324 ASP OD2 . NBONDX: 689 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 345 GLU OE2 . NBONDX: 445 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 352 ASP OD2 . NBONDX: 371 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 369 ASP OD2 . NBONDX: 124 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 370 GLU OE2 . NBONDX: 331 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 377 GLU OE2 . NBONDX: 192 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 384 ASP OD2 . NBONDX: 322 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 386 GLU OE2 . NBONDX: 219 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 387 ASP OD2 . NBONDX: 203 atom and 0 group interactions within 12.00 A. Spin: HCT , , , constructed for donor 1 391 ASN OCT1. CHARMM> CHARMM> rename atom HE2 sele resn GLU .and. type HE end SELRPN> 21 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '7 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '23 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '85 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '110 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '122 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '131 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '140 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '171 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '202 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '206 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '213 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '225 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '248 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '261 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '271 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '296 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '316 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '345 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '370 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '377 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '386 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' CHARMM> rename atom HD2 sele resn ASP .and. type HD end SELRPN> 21 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '10 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '38 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '68 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '89 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '112 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '136 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '137 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '144 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '186 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '218 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '222 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '229 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '234 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '265 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '317 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '323 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '324 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '352 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '369 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '384 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '387 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' CHARMM> CHARMM> CHARMM> IOFOrmat exte MISCOM> Expanded I/O format is used. CHARMM> open unit 20 write card name ALLPROTONATED.CRD VOPEN> Attempting to open::ALLPROTONATED.CRD:: OPNLGU> Unit 20 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\2323093F-E6B1-43A6-A0CE-11F5B6A4240C\Intermediate\pK\2IRZ_1\Solvent\ALLPROTONATED.CRD CHARMM> write coor card unit 20 RDTITL> CLOSE UNIT 20 RDTITL> No title read. VCLOSE: Closing unit 20 with status "KEEP" CHARMM> close unit 20 CLOLGU> ***** WARNING ***** Attempt to close unit that was not open. CHARMM> CHARMM> CHARMM> OPEN WRITE UNIT 20 CARD NAME ALLPROTONATED.PSF VOPEN> Attempting to open::ALLPROTONATED.PSF:: OPNLGU> Unit 20 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\2323093F-E6B1-43A6-A0CE-11F5B6A4240C\Intermediate\pK\2IRZ_1\Solvent\ALLPROTONATED.PSF CHARMM> WRITE PSF CARD UNIT 20 RDTITL> CLOSE UNIT 20 RDTITL> No title read. CHARMM> CLOSE UNIT 20 VCLOSE: Closing unit 20 with status "KEEP" CHARMM> CHARMM> rename atom HE sele resn GLU .and. type HE2 end SELRPN> 21 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '7 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '23 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '85 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '110 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '122 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '131 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '140 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '171 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '202 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '206 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '213 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '225 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '248 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '261 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '271 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '296 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '316 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '345 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '370 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '377 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '386 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' CHARMM> rename atom HD sele resn ASP .and. type HD2 end SELRPN> 21 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '10 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '38 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '68 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '89 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '112 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '136 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '137 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '144 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '186 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '218 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '222 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '229 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '234 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '265 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '317 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '323 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '324 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '352 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '369 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '384 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '387 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' CHARMM> CHARMM> CHARMM> CHARMM> CHARMM> !CHECK the quality of complete structure CHARMM> CHARMM> CHARMM> set f0 @file Parameter: FILE -> "2IRZ" Parameter: F0 <- "2IRZ" CHARMM> !cons fix sele none end CHARMM> !energy CHARMM> CHARMM> wrnlev -1 CHARMM> CHARMM> CHARMM> rename resn CYP sele resn CYH end SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> CHARMM> prnlev 5 CHARMM> label no1 CHARMM> CHARMM> scalar sca1 set 0 sele all end SELRPN> 6165 atoms have been selected out of 6165 CHARMM> set ii 1 Parameter: II <- "1" CHARMM> set ig 0 Parameter: IG <- "0" CHARMM> CHARMM> label titr CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "1" SELRPN> 1 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "1" Comparing "1" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "1" CHARMM> CHARMM> rename atom NT sele ires @ii .and. type N end Parameter: II -> "1" SELRPN> 1 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '1 ', ATOM 'N ' IS RENAMED TO 'NT ' CHARMM> rename atom CANT sele ires @ii .and. type CA end Parameter: II -> "1" SELRPN> 1 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '1 ', ATOM 'CA ' IS RENAMED TO 'CANT ' CHARMM> rename atom HANT sele ires @ii .and. type HA end Parameter: II -> "1" SELRPN> 1 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '1 ', ATOM 'HA ' IS RENAMED TO 'HANT ' CHARMM> ! added to fix GLY case CHARMM> rename atom HANT sele ires @ii .and. type HA1 end Parameter: II -> "1" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> CHARMM> rename atom HTT1 sele ires @ii .and. type HT1 end Parameter: II -> "1" SELRPN> 1 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '1 ', ATOM 'HT1 ' IS RENAMED TO 'HTT1 ' CHARMM> rename atom HTT2 sele ires @ii .and. type HT2 end Parameter: II -> "1" SELRPN> 1 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '1 ', ATOM 'HT2 ' IS RENAMED TO 'HTT2 ' CHARMM> rename atom HTT3 sele ires @ii .and. type HT3 end Parameter: II -> "1" SELRPN> 1 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '1 ', ATOM 'HT3 ' IS RENAMED TO 'HTT3 ' CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( type HTT* .or. type NT .or. type CANT .or. type HANT ) end Parameter: IG -> "1" Parameter: II -> "1" SELRPN> 6 atoms have been selected out of 6165 CHARMM> CHARMM> endif CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "1" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "1" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "1" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "1" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "1" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "1" SELRPN> 26 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "26" Comparing "26" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "2" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "2" Parameter: II -> "1" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "1" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "1" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "1" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "1" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "1" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "1" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "2" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "2" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "2" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "2" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "2" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "2" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "2" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "2" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "2" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "3" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "3" Parameter: II -> "2" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "2" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "2" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "2" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "2" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "2" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "2" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "3" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "3" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "3" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "3" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "3" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "3" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "3" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "3" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "3" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "3" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "3" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "3" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "3" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "3" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "3" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "4" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "4" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "4" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "4" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "4" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "4" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "4" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "4" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "4" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "4" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "4" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "4" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "4" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "4" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "4" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "5" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "5" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "5" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "5" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "5" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "5" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "5" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "5" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "5" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "5" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "5" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "5" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "5" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "5" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "5" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "6" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "6" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "6" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "6" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "6" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "6" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "6" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "6" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "6" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "6" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "6" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "6" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "6" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "6" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "6" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "7" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "7" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "7" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "7" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "4" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "4" Parameter: II -> "7" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "7" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "8" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "8" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "8" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "8" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "8" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "8" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "8" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "8" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "8" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "8" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "8" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "8" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "8" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "8" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "8" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "9" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "9" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "9" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "9" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "9" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "9" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "9" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "9" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "9" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "9" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "9" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "9" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "9" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "9" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "9" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "10" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "10" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "10" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "10" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "10" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "10" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "5" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "5" Parameter: II -> "10" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "10" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "10" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "10" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "10" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "10" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "10" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "10" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "10" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "10" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "11" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "11" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "11" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "11" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "11" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "11" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "11" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "11" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "11" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "11" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "11" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "11" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "11" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "11" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "11" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "12" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "12" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "12" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "12" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "12" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "12" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "12" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "12" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "12" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "12" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "12" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "12" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "12" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "12" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "12" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "13" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "13" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "13" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "13" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "13" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "13" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "13" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "13" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "13" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "6" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "6" Parameter: II -> "13" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "13" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "13" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "13" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "13" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "13" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "13" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "14" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "14" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "14" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "14" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "14" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "14" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "14" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "14" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "14" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "14" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "14" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "14" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "14" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "14" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "14" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "15" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "15" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "15" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "15" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "15" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "15" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "15" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "15" SELRPN> 22 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "22" Comparing "22" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "7" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "7" Parameter: II -> "15" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "15" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "15" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "15" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "15" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "15" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "15" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "15" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "16" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "16" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "16" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "16" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "17" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "17" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "17" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "17" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "17" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "17" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "17" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "17" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "17" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "17" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "17" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "17" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "17" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "17" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "17" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "18" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "18" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "18" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "18" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "18" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "18" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "18" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "18" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "18" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "18" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "18" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "18" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "18" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "18" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "18" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "19" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "19" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "19" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "19" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "19" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "19" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "19" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "19" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "19" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "19" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "19" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "19" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "19" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "19" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "19" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "20" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "20" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "20" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "20" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "20" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "20" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "20" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "20" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "20" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "20" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "20" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "8" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "8" Parameter: II -> "20" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "20" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "20" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "20" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "20" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "21" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "21" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "21" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "21" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "21" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "21" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "21" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "21" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "21" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "21" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "21" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "9" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "9" Parameter: II -> "21" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "21" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "21" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "21" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "21" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "22" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "22" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "22" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "22" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "22" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "22" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "22" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "22" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "22" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "22" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "22" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "22" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "22" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "22" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "22" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "23" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "23" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "23" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "23" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "23" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "23" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "23" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "10" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "10" Parameter: II -> "23" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "23" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "23" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "23" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "23" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "23" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "23" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "23" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "23" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "24" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "24" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "24" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "24" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "24" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "24" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "24" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "24" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "24" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "24" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "24" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "24" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "24" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "24" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "24" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "25" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "25" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "25" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "25" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "25" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "25" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "25" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "25" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "25" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "25" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "25" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "25" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "25" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "25" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "25" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "26" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "26" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "26" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "26" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "26" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "26" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "26" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "26" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "26" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "26" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "26" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "26" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "26" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "26" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "26" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "27" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "27" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "27" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "27" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "27" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "27" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "27" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "27" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "27" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "27" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "27" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "27" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "27" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "27" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "27" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "28" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "28" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "28" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "28" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "28" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "28" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "28" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "28" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "28" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "28" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "28" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "28" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "28" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "28" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "28" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "29" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "29" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "29" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "29" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "29" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "29" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "29" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "29" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "29" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "29" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "29" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "29" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "29" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "29" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "29" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "30" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "30" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "30" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "30" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "30" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "30" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "30" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "30" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "30" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "30" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "30" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "30" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "30" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "30" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "30" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "31" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "31" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "31" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "31" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "31" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "31" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "31" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "31" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "31" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "31" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "31" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "31" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "31" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "31" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "31" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "32" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "32" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "32" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "32" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "32" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "32" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "32" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "32" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "32" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "32" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "32" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "32" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "32" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "32" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "32" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "33" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "33" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "33" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "33" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "33" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "33" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "33" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "33" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "33" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "33" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "33" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "33" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "33" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "33" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "33" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "34" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "34" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "34" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "34" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "34" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "34" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "34" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "34" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "34" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "34" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "34" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "34" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "34" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "34" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "34" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "35" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "35" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "35" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "35" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "36" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "36" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "36" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "36" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "36" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "36" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "36" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "36" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "36" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "36" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "36" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "36" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "36" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "36" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "36" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "37" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "37" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "37" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "37" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "37" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "37" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "37" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "37" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "37" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "37" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "37" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "37" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "37" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "37" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "37" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "38" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "38" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "38" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "38" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "38" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "38" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "11" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "11" Parameter: II -> "38" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "38" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "38" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "38" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "38" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "38" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "38" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "38" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "38" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "38" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "39" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "39" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "39" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "39" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "39" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "39" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "39" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "39" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "39" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "39" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "39" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "39" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "39" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "39" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "39" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "40" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "40" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "40" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "40" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "40" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "40" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "40" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "40" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "40" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "40" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "40" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "40" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "40" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "40" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "40" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "41" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "41" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "41" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "41" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "41" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "41" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "41" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "41" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "41" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "41" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "41" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "41" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "41" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "41" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "41" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "42" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "42" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "42" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "42" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "42" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "42" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "42" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "42" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "42" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "42" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "42" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "42" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "42" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "42" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "42" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "43" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "43" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "43" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "43" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "43" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "43" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "43" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "43" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "43" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "43" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "43" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "43" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "43" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "43" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "43" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "44" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "44" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "44" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "44" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "44" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "44" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "44" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "44" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "44" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "44" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "44" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "44" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "44" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "44" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "44" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "45" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "45" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "45" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "45" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "45" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "45" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "45" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "45" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "45" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "45" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "45" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "45" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "45" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "45" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "45" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "46" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "46" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "46" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "46" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "46" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "46" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "46" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "46" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "46" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "46" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "46" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "46" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "46" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "46" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "46" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "47" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "47" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "47" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "47" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "47" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "47" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "47" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "47" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "47" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "47" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "47" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "47" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "47" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "47" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "47" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "48" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "48" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "48" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "48" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "48" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "48" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "48" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "48" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "48" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "48" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "48" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "48" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "48" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "48" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "48" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "49" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "49" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "49" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "49" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "49" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "49" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "49" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "49" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "49" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "49" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "49" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "49" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "49" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "49" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "49" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "50" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "50" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "50" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "50" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "50" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "50" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "50" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "50" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "50" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "50" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "50" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "50" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "50" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "50" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "50" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "51" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "51" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "51" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "51" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "51" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "51" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "51" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "51" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "51" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "51" SELRPN> 18 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "18" Comparing "18" and "0". IF test evaluated as true. Performing command CHARMM> rename resn HIS sele ires @ii end Parameter: II -> "51" SELRPN> 18 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '51 ', RESNAME 'HIS ' IS RENAMED TO 'HIS ' CHARMM> incr ig by 1 Parameter: IG <- "12" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @shis ) end Parameter: IG -> "12" Parameter: II -> "51" Parameter: SHIS -> "TYPE CB .OR. TYPE CG .OR. TYPE CD2 .OR. TYPE CE1 .OR. TYPE ND1 .OR. TYPE NE2 .OR. TYPE HD* .OR. TYPE HE* .OR. TYPE HB*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "51" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "51" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "51" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "51" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "51" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "52" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "52" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "52" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "52" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "52" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "52" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "52" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "52" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "52" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "52" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "52" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "52" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "52" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "52" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "52" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "53" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "53" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "53" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "53" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "53" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "53" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "53" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "53" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "53" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "53" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "53" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "53" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "53" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "53" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "53" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "54" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "54" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "54" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "54" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "54" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "54" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "54" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "54" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "54" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "54" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "54" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "54" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "54" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "54" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "54" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "55" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "55" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "55" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "55" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "55" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "55" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "55" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "55" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "55" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "55" SELRPN> 18 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "18" Comparing "18" and "0". IF test evaluated as true. Performing command CHARMM> rename resn HIS sele ires @ii end Parameter: II -> "55" SELRPN> 18 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '55 ', RESNAME 'HIS ' IS RENAMED TO 'HIS ' CHARMM> incr ig by 1 Parameter: IG <- "13" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @shis ) end Parameter: IG -> "13" Parameter: II -> "55" Parameter: SHIS -> "TYPE CB .OR. TYPE CG .OR. TYPE CD2 .OR. TYPE CE1 .OR. TYPE ND1 .OR. TYPE NE2 .OR. TYPE HD* .OR. TYPE HE* .OR. TYPE HB*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "55" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "55" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "55" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "55" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "55" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "56" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "56" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "56" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "56" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "56" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "56" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "56" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "56" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "56" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "14" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "14" Parameter: II -> "56" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "56" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "56" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "56" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "56" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "56" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "56" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "57" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "57" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "57" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "57" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "57" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "57" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "57" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "57" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "57" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "57" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "57" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "15" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "15" Parameter: II -> "57" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "57" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "57" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "57" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "57" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "58" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "58" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "58" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "58" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "58" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "58" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "58" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "58" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "58" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "58" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "58" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "16" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "16" Parameter: II -> "58" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "58" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "58" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "58" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "58" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "59" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "59" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "59" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "59" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "59" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "59" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "59" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "59" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "59" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "59" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "59" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "59" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "59" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "59" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "59" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "60" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "60" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "60" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "60" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "60" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "60" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "60" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "60" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "60" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "17" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "17" Parameter: II -> "60" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "60" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "60" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "60" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "60" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "60" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "60" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "61" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "61" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "61" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "61" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "61" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "61" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "61" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "61" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "61" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "61" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "61" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "61" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "61" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "61" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "61" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "62" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "62" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "62" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "62" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "62" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "62" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "62" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "62" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "62" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "62" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "62" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "62" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "62" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "62" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "62" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "63" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "63" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "63" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "63" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "63" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "63" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "63" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "63" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "63" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "63" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "63" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "63" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "63" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "63" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "63" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "64" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "64" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "64" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "64" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "64" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "64" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "64" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "64" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "64" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "64" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "64" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "64" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "64" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "64" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "64" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "65" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "65" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "65" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "65" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "65" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "65" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "65" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "65" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "65" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "65" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "65" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "65" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "65" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "65" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "65" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "66" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "66" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "66" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "66" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "66" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "66" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "66" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "66" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "66" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "66" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "66" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "18" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "18" Parameter: II -> "66" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "66" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "66" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "66" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "66" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "67" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "67" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "67" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "67" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "67" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "67" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "67" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "67" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "67" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "19" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "19" Parameter: II -> "67" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "67" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "67" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "67" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "67" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "67" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "67" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "68" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "68" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "68" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "68" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "68" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "68" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "20" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "20" Parameter: II -> "68" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "68" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "68" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "68" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "68" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "68" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "68" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "68" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "68" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "68" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "69" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "69" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "69" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "69" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "69" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "69" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "69" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "69" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "69" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "69" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "69" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "69" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "69" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "69" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "69" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "70" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "70" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "70" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "70" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "70" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "70" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "70" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "70" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "70" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "21" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "21" Parameter: II -> "70" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "70" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "70" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "70" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "70" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "70" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "70" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "71" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "71" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "71" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "71" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "71" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "71" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "71" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "71" SELRPN> 22 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "22" Comparing "22" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "22" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "22" Parameter: II -> "71" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "71" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "71" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "71" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "71" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "71" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "71" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "71" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "72" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "72" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "72" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "72" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "72" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "72" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "72" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "72" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "72" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "72" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "72" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "72" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "72" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "72" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "72" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "73" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "73" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "73" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "73" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "73" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "73" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "73" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "73" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "73" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "73" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "73" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "73" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "73" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "73" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "73" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "74" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "74" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "74" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "74" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "74" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "74" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "74" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "74" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "74" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "74" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "74" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "23" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "23" Parameter: II -> "74" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "74" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "74" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "74" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "74" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "75" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "75" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "75" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "75" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "75" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "75" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "75" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "75" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "75" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "75" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "75" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "75" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "75" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "75" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "75" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "76" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "76" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "76" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "76" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "76" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "76" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "76" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "76" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "76" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "76" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "76" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "76" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "76" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "76" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "76" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "77" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "77" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "77" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "77" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "77" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "77" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "77" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "77" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "77" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "77" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "77" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "24" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "24" Parameter: II -> "77" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "77" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "77" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "77" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "77" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "78" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "78" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "78" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "78" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "78" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "78" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "78" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "78" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "78" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "78" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "78" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "78" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "78" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "78" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "78" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "79" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "79" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "79" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "79" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "79" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "79" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "79" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "79" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "79" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "79" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "79" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "79" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "79" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "79" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "79" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "80" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "80" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "80" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "80" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "80" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "80" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "80" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "80" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "80" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "80" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "80" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "80" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "80" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "80" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "80" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "81" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "81" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "81" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "81" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "81" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "81" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "81" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "81" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "81" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "81" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "81" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "81" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "81" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "81" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "81" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "82" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "82" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "82" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "82" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "82" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "82" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "82" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "82" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "82" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "82" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "82" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "82" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "82" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "82" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "82" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "83" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "83" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "83" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "83" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "83" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "83" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "83" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "83" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "83" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "83" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "83" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "83" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "83" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "83" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "83" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "84" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "84" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "84" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "84" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "84" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "84" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "84" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "84" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "84" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "84" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "84" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "84" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "84" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "84" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "84" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "85" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "85" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "85" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "85" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "85" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "85" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "85" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "25" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "25" Parameter: II -> "85" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "85" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "85" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "85" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "85" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "85" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "85" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "85" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "85" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "86" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "86" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "86" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "86" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "86" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "86" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "86" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "86" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "86" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "86" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "86" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "86" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "86" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "86" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "86" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "87" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "87" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "87" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "87" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "87" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "87" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "87" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "87" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "87" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "87" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "87" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "87" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "87" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "87" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "87" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "88" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "88" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "88" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "88" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "88" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "88" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "88" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "88" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "88" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "88" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "88" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "88" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "88" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "88" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "88" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "89" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "89" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "89" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "89" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "89" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "89" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "26" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "26" Parameter: II -> "89" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "89" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "89" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "89" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "89" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "89" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "89" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "89" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "89" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "89" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "90" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "90" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "90" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "90" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "90" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "90" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "90" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "90" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "90" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "90" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "90" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "90" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "90" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "90" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "90" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "91" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "91" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "91" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "91" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "91" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "91" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "91" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "91" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "91" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "91" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "91" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "91" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "91" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "91" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "91" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "92" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "92" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "92" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "92" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "92" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "92" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "92" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "92" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "92" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "92" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "92" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "92" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "92" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "92" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "92" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "93" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "93" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "93" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "93" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "93" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "93" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "93" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "93" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "93" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "93" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "93" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "93" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "93" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "93" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "93" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "94" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "94" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "94" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "94" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "94" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "94" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "94" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "94" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "94" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "94" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "94" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "94" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "94" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "94" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "94" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "95" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "95" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "95" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "95" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "95" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "95" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "95" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "95" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "95" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "95" SELRPN> 18 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "18" Comparing "18" and "0". IF test evaluated as true. Performing command CHARMM> rename resn HIS sele ires @ii end Parameter: II -> "95" SELRPN> 18 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '95 ', RESNAME 'HIS ' IS RENAMED TO 'HIS ' CHARMM> incr ig by 1 Parameter: IG <- "27" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @shis ) end Parameter: IG -> "27" Parameter: II -> "95" Parameter: SHIS -> "TYPE CB .OR. TYPE CG .OR. TYPE CD2 .OR. TYPE CE1 .OR. TYPE ND1 .OR. TYPE NE2 .OR. TYPE HD* .OR. TYPE HE* .OR. TYPE HB*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "95" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "95" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "95" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "95" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "95" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "96" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "96" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "96" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "96" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "96" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "96" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "96" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "96" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "96" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "96" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "96" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "96" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "96" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "96" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "96" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "97" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "97" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "97" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "97" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "97" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "97" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "97" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "97" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "97" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "97" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "97" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "97" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "97" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "97" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "97" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "98" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "98" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "98" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "98" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "98" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "98" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "98" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "98" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "98" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "98" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "98" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "98" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "98" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "98" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "98" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "99" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "99" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "99" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "99" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "99" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "99" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "99" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "99" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "99" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "99" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "99" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "99" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "99" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "99" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "99" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "100" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "100" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "100" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "100" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "100" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "100" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "100" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "100" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "100" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "100" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "100" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "100" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "100" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "100" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "100" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "101" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "101" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "101" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "101" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "101" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "101" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "101" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "101" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "101" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "101" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "101" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "101" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "101" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "101" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "101" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "102" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "102" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "102" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "102" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "102" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "102" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "102" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "102" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "102" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "28" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "28" Parameter: II -> "102" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "102" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "102" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "102" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "102" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "102" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "102" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "103" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "103" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "103" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "103" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "103" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "103" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "103" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "103" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "103" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "103" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "103" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "103" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "103" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "103" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "103" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "104" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "104" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "104" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "104" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "104" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "104" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "104" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "104" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "104" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "104" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "104" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "104" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "104" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "104" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "104" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "105" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "105" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "105" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "105" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "105" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "105" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "105" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "105" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "105" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "105" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "105" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "105" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "105" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "105" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "105" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "106" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "106" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "106" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "106" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "106" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "106" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "106" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "106" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "106" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "106" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "106" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "106" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "106" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "106" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "106" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "107" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "107" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "107" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "107" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "107" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "107" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "107" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "107" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "107" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "107" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "107" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "107" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "107" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "107" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "107" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "108" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "108" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "108" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "108" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "108" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "108" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "108" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "108" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "108" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "108" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "108" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "108" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "108" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "108" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "108" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "109" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "109" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "109" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "109" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "109" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "109" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "109" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "109" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "109" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "109" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "109" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "109" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "109" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "109" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "109" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "110" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "110" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "110" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "110" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "110" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "110" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "110" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "29" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "29" Parameter: II -> "110" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "110" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "110" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "110" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "110" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "110" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "110" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "110" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "110" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "111" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "111" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "111" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "111" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "111" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "111" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "111" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "111" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "111" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "111" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "111" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "111" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "111" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "111" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "111" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "112" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "112" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "112" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "112" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "112" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "112" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "30" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "30" Parameter: II -> "112" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "112" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "112" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "112" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "112" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "112" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "112" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "112" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "112" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "112" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "113" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "113" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "113" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "113" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "113" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "113" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "113" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "113" SELRPN> 22 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "22" Comparing "22" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "31" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "31" Parameter: II -> "113" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "113" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "113" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "113" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "113" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "113" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "113" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "113" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "114" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "114" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "114" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "114" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "114" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "114" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "114" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "114" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "114" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "114" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "114" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "114" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "114" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "114" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "114" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "115" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "115" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "115" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "115" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "115" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "115" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "115" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "115" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "115" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "115" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "115" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "115" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "115" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "115" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "115" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "116" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "116" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "116" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "116" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "116" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "116" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "116" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "116" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "116" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "116" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "116" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "116" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "116" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "116" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "116" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "117" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "117" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "117" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "117" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "117" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "117" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "117" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "117" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "117" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "117" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "117" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "117" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "117" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "117" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "117" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "118" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "118" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "118" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "118" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "118" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "118" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "118" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "118" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "118" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "118" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "118" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "118" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "118" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "118" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "118" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "119" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "119" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "119" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "119" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "119" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "119" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "119" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "119" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "119" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "119" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "119" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "119" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "119" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "119" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "119" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "120" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "120" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "120" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "120" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "120" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "120" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "120" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "120" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "120" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "120" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "120" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "120" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "120" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "120" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "120" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "121" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "121" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "121" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "121" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "121" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "121" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "121" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "121" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "121" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "121" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "121" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "121" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "121" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "121" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "121" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "122" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "122" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "122" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "122" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "122" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "122" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "122" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "32" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "32" Parameter: II -> "122" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "122" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "122" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "122" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "122" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "122" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "122" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "122" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "122" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "123" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "123" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "123" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "123" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "123" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "123" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "123" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "123" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "123" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "123" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "123" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "123" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "123" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "123" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "123" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "124" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "124" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "124" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "124" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "124" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "124" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "124" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "124" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "124" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "124" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "124" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "124" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "124" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "124" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "124" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "125" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "125" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "125" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "125" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "125" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "125" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "125" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "125" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "125" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "125" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "125" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "125" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "125" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "125" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "125" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "126" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "126" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "126" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "126" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "126" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "126" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "126" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "126" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "126" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "126" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "126" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "126" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "126" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "126" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "126" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "127" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "127" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "127" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "127" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "127" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "127" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "127" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "127" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "127" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "127" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "127" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "127" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "127" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "127" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "127" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "128" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "128" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "128" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "128" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "128" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "128" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "128" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "128" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "128" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "128" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "128" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "128" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "128" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "128" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "128" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "129" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "129" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "129" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "129" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "129" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "129" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "129" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "129" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "129" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "129" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "129" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "33" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "33" Parameter: II -> "129" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "129" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "129" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "129" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "129" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "130" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "130" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "130" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "130" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "130" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "130" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "130" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "130" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "130" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "130" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "130" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "130" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "130" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "130" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "130" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "131" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "131" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "131" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "131" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "131" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "131" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "131" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "34" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "34" Parameter: II -> "131" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "131" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "131" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "131" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "131" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "131" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "131" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "131" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "131" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "132" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "132" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "132" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "132" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "132" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "132" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "132" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "132" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "132" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "132" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "132" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "132" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "132" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "132" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "132" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "133" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "133" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "133" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "133" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "133" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "133" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "133" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "133" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "133" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "133" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "133" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "133" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "133" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "133" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "133" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "134" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "134" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "134" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "134" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "134" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "134" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "134" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "134" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "134" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "35" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "35" Parameter: II -> "134" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "134" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "134" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "134" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "134" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "134" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "134" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "135" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "135" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "135" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "135" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "135" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "135" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "135" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "135" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "135" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "135" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "135" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "135" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "135" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "135" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "135" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "136" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "136" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "136" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "136" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "136" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "136" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "36" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "36" Parameter: II -> "136" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "136" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "136" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "136" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "136" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "136" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "136" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "136" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "136" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "136" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "137" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "137" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "137" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "137" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "137" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "137" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "37" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "37" Parameter: II -> "137" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "137" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "137" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "137" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "137" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "137" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "137" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "137" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "137" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "137" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "138" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "138" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "138" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "138" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "138" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "138" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "138" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "138" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "138" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "138" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "138" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "138" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "138" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "138" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "138" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "139" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "139" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "139" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "139" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "139" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "139" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "139" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "139" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "139" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "139" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "139" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "139" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "139" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "139" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "139" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "140" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "140" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "140" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "140" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "140" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "140" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "140" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "38" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "38" Parameter: II -> "140" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "140" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "140" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "140" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "140" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "140" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "140" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "140" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "140" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "141" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "141" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "141" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "141" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "141" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "141" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "141" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "141" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "141" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "141" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "141" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "141" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "141" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "141" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "141" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "142" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "142" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "142" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "142" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "142" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "142" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "142" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "142" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "142" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "142" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "142" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "142" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "142" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "142" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "142" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "143" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "143" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "143" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "143" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "143" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "143" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "143" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "143" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "143" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "143" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "143" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "143" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "143" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "143" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "143" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "144" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "144" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "144" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "144" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "144" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "144" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "39" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "39" Parameter: II -> "144" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "144" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "144" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "144" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "144" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "144" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "144" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "144" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "144" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "144" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "145" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "145" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "145" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "145" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "145" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "145" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "145" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "145" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "145" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "145" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "145" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "145" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "145" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "145" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "145" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "146" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "146" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "146" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "146" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "146" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "146" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "146" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "146" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "146" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "146" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "146" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "146" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "146" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "146" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "146" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "147" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "147" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "147" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "147" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "147" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "147" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "147" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "147" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "147" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "147" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "147" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "147" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "147" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "147" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "147" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "148" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "148" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "148" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "148" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "148" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "148" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "148" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "148" SELRPN> 22 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "22" Comparing "22" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "40" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "40" Parameter: II -> "148" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "148" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "148" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "148" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "148" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "148" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "148" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "148" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "149" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "149" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "149" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "149" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "149" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "149" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "149" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "149" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "149" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "149" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "149" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "149" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "149" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "149" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "149" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "150" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "150" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "150" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "150" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "150" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "150" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "150" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "150" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "150" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "150" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "150" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "150" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "150" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "150" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "150" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "151" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "151" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "151" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "151" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "151" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "151" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "151" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "151" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "151" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "151" SELRPN> 18 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "18" Comparing "18" and "0". IF test evaluated as true. Performing command CHARMM> rename resn HIS sele ires @ii end Parameter: II -> "151" SELRPN> 18 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '151 ', RESNAME 'HIS ' IS RENAMED TO 'HIS ' CHARMM> incr ig by 1 Parameter: IG <- "41" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @shis ) end Parameter: IG -> "41" Parameter: II -> "151" Parameter: SHIS -> "TYPE CB .OR. TYPE CG .OR. TYPE CD2 .OR. TYPE CE1 .OR. TYPE ND1 .OR. TYPE NE2 .OR. TYPE HD* .OR. TYPE HE* .OR. TYPE HB*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "151" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "151" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "151" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "151" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "151" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "152" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "152" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "152" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "152" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "152" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "152" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "152" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "152" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "152" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "152" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "152" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "152" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "152" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "152" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "152" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "153" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "153" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "153" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "153" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "153" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "153" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "153" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "153" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "153" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "153" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "153" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "153" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "153" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "153" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "153" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "154" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "154" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "154" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "154" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "154" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "154" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "154" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "154" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "154" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "154" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "154" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "154" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "154" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "154" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "154" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "155" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "155" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "155" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "155" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "155" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "155" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "155" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "155" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "155" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "155" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "155" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "155" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "155" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "155" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "155" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "156" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "156" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "156" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "156" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "156" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "156" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "156" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "156" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "156" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "156" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "156" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "156" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "156" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "156" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "156" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "157" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "157" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "157" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "157" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "157" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "157" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "157" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "157" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "157" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "157" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "157" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "157" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "157" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "157" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "157" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "158" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "158" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "158" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "158" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "158" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "158" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "158" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "158" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "158" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "158" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "158" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "158" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "158" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "158" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "158" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "159" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "159" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "159" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "159" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "159" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "159" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "159" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "159" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "159" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "159" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "159" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "159" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "159" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "159" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "159" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "160" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "160" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "160" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "160" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "160" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "160" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "160" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "160" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "160" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "160" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "160" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "160" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "160" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "160" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "160" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "161" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "161" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "161" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "161" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "161" SELRPN> 1 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "1" Comparing "1" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "161" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "161" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "162" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "162" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "162" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "162" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "162" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "162" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "162" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "162" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "162" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "162" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "162" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "162" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "162" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "162" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "162" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "163" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "163" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "163" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "163" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "163" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "163" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "163" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "163" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "163" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "163" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "163" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "163" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "163" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "163" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "163" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "164" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "164" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "164" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "164" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "164" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "164" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "164" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "164" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "164" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "164" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "164" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "164" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "164" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "164" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "164" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "165" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "165" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "165" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "165" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "165" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "165" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "165" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "165" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "165" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "165" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "165" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "165" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "165" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "165" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "165" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "166" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "166" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "166" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "166" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "166" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "166" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "166" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "166" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "166" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "166" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "166" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "166" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "166" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "166" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "166" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "167" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "167" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "167" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "167" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "167" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "167" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "167" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "167" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "167" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "167" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "167" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "167" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "167" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "167" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "167" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "168" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "168" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "168" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "168" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "168" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "168" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "168" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "168" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "168" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "168" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "168" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "168" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "168" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "168" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "168" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "169" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "169" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "169" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "169" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "169" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "169" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "169" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "169" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "169" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "169" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "169" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "169" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "169" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "169" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "169" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "170" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "170" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "170" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "170" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "170" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "170" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "170" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "170" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "170" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "170" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "170" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "170" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "170" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "170" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "170" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "171" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "171" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "171" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "171" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "171" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "171" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "171" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "42" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "42" Parameter: II -> "171" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "171" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "171" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "171" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "171" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "171" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "171" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "171" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "171" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "172" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "172" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "172" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "172" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "172" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "172" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "172" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "172" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "172" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "172" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "172" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "172" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "172" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "172" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "172" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "173" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "173" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "173" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "173" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "173" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "173" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "173" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "173" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "173" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "173" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "173" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "173" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "173" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "173" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "173" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "174" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "174" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "174" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "174" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "174" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "174" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "174" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "174" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "174" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "174" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "174" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "174" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "174" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "174" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "174" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "175" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "175" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "175" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "175" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "175" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "175" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "175" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "175" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "175" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "175" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "175" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "175" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "175" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "175" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "175" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "176" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "176" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "176" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "176" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "176" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "176" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "176" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "176" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "176" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "176" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "176" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "176" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "176" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "176" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "176" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "177" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "177" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "177" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "177" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "177" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "177" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "177" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "177" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "177" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "177" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "177" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "177" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "177" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "177" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "177" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "178" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "178" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "178" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "178" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "178" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "178" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "178" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "178" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "178" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "178" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "178" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "178" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "178" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "178" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "178" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "179" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "179" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "179" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "179" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "179" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "179" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "179" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "179" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "179" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "179" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "179" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "179" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "179" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "179" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "179" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "180" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "180" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "180" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "180" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "180" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "180" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "180" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "180" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "180" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "180" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "180" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "180" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "180" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "180" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "180" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "181" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "181" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "181" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "181" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "181" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "181" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "181" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "181" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "181" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "181" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "181" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "181" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "181" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "181" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "181" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "182" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "182" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "182" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "182" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "182" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "182" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "182" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "182" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "182" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "182" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "182" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "182" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "182" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "182" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "182" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "183" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "183" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "183" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "183" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "183" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "183" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "183" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "183" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "183" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "183" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "183" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "183" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "183" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "183" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "183" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "184" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "184" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "184" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "184" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "184" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "184" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "184" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "184" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "184" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "184" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "184" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "184" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "184" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "184" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "184" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "185" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "185" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "185" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "185" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "185" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "185" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "185" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "185" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "185" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "185" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "185" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "185" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "185" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "185" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "185" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "186" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "186" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "186" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "186" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "186" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "186" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "43" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "43" Parameter: II -> "186" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "186" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "186" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "186" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "186" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "186" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "186" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "186" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "186" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "186" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "187" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "187" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "187" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "187" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "187" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "187" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "187" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "187" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "187" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "187" SELRPN> 18 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "18" Comparing "18" and "0". IF test evaluated as true. Performing command CHARMM> rename resn HIS sele ires @ii end Parameter: II -> "187" SELRPN> 18 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '187 ', RESNAME 'HIS ' IS RENAMED TO 'HIS ' CHARMM> incr ig by 1 Parameter: IG <- "44" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @shis ) end Parameter: IG -> "44" Parameter: II -> "187" Parameter: SHIS -> "TYPE CB .OR. TYPE CG .OR. TYPE CD2 .OR. TYPE CE1 .OR. TYPE ND1 .OR. TYPE NE2 .OR. TYPE HD* .OR. TYPE HE* .OR. TYPE HB*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "187" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "187" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "187" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "187" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "187" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "188" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "188" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "188" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "188" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "188" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "188" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "188" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "188" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "188" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "188" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "188" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "188" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "188" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "188" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "188" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "189" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "189" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "189" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "189" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "189" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "189" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "189" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "189" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "189" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "189" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "189" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "189" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "189" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "189" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "189" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "190" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "190" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "190" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "190" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "190" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "190" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "190" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "190" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "190" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "190" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "190" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "45" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "45" Parameter: II -> "190" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "190" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "190" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "190" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "190" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "191" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "191" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "191" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "191" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "191" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "191" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "191" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "191" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "191" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "191" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "191" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "191" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "191" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "191" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "191" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "192" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "192" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "192" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "192" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "192" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "192" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "192" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "192" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "192" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "192" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "192" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "192" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "192" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "192" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "192" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "193" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "193" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "193" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "193" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "193" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "193" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "193" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "193" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "193" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "193" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "193" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "193" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "193" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "193" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "193" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "194" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "194" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "194" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "194" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "194" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "194" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "194" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "194" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "194" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "194" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "194" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "194" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "194" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "194" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "194" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "195" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "195" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "195" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "195" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "195" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "195" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "195" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "195" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "195" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "195" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "195" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "195" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "195" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "195" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "195" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "196" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "196" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "196" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "196" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "196" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "196" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "196" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "196" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "196" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "196" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "196" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "46" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "46" Parameter: II -> "196" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "196" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "196" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "196" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "196" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "197" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "197" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "197" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "197" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "197" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "197" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "197" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "197" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "197" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "197" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "197" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "197" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "197" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "197" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "197" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "198" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "198" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "198" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "198" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "198" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "198" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "198" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "198" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "198" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "198" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "198" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "198" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "198" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "198" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "198" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "199" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "199" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "199" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "199" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "199" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "199" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "199" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "199" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "199" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "199" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "199" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "199" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "199" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "199" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "199" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "200" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "200" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "200" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "200" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "200" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "200" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "200" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "200" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "200" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "47" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "47" Parameter: II -> "200" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "200" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "200" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "200" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "200" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "200" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "200" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "201" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "201" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "201" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "201" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "201" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "201" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "201" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "201" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "201" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "48" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "48" Parameter: II -> "201" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "201" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "201" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "201" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "201" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "201" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "201" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "202" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "202" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "202" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "202" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "202" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "202" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "202" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "49" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "49" Parameter: II -> "202" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "202" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "202" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "202" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "202" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "202" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "202" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "202" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "202" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "203" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "203" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "203" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "203" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "203" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "203" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "203" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "203" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "203" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "203" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "203" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "203" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "203" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "203" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "203" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "204" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "204" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "204" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "204" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "204" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "204" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "204" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "204" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "204" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "204" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "204" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "50" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "50" Parameter: II -> "204" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "204" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "204" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "204" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "204" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "205" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "205" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "205" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "205" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "205" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "205" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "205" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "205" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "205" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "205" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "205" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "51" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "51" Parameter: II -> "205" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "205" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "205" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "205" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "205" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "206" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "206" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "206" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "206" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "206" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "206" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "206" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "52" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "52" Parameter: II -> "206" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "206" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "206" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "206" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "206" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "206" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "206" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "206" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "206" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "207" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "207" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "207" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "207" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "207" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "207" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "207" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "207" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "207" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "207" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "207" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "207" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "207" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "207" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "207" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "208" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "208" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "208" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "208" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "208" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "208" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "208" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "208" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "208" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "208" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "208" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "208" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "208" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "208" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "208" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "209" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "209" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "209" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "209" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "209" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "209" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "209" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "209" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "209" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "209" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "209" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "209" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "209" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "209" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "209" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "210" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "210" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "210" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "210" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "210" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "210" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "210" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "210" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "210" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "210" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "210" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "210" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "210" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "210" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "210" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "211" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "211" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "211" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "211" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "211" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "211" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "211" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "211" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "211" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "53" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "53" Parameter: II -> "211" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "211" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "211" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "211" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "211" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "211" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "211" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "212" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "212" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "212" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "212" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "212" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "212" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "212" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "212" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "212" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "212" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "212" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "212" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "212" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "212" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "212" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "213" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "213" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "213" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "213" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "213" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "213" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "213" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "54" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "54" Parameter: II -> "213" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "213" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "213" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "213" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "213" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "213" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "213" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "213" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "213" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "214" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "214" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "214" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "214" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "214" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "214" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "214" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "214" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "214" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "214" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "214" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "214" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "214" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "214" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "214" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "215" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "215" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "215" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "215" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "215" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "215" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "215" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "215" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "215" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "215" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "215" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "215" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "215" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "215" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "215" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "216" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "216" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "216" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "216" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "216" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "216" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "216" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "216" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "216" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "216" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "216" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "216" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "216" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "216" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "216" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "217" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "217" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "217" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "217" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "217" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "217" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "217" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "217" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "217" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "217" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "217" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "217" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "217" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "217" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "217" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "218" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "218" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "218" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "218" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "218" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "218" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "55" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "55" Parameter: II -> "218" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "218" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "218" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "218" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "218" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "218" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "218" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "218" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "218" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "218" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "219" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "219" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "219" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "219" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "219" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "219" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "219" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "219" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "219" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "219" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "219" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "219" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "219" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "219" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "219" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "220" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "220" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "220" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "220" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "220" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "220" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "220" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "220" SELRPN> 22 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "22" Comparing "22" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "56" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "56" Parameter: II -> "220" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "220" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "220" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "220" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "220" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "220" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "220" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "220" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "221" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "221" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "221" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "221" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "221" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "221" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "221" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "221" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "221" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "221" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "221" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "221" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "221" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "221" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "221" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "222" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "222" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "222" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "222" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "222" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "222" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "57" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "57" Parameter: II -> "222" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "222" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "222" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "222" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "222" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "222" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "222" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "222" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "222" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "222" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "223" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "223" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "223" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "223" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "223" SELRPN> 1 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "1" Comparing "1" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "223" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "223" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "224" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "224" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "224" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "224" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "224" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "224" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "224" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "224" SELRPN> 22 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "22" Comparing "22" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "58" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "58" Parameter: II -> "224" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "224" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "224" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "224" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "224" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "224" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "224" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "224" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "225" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "225" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "225" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "225" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "225" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "225" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "225" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "59" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "59" Parameter: II -> "225" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "225" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "225" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "225" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "225" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "225" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "225" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "225" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "225" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "226" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "226" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "226" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "226" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "226" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "226" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "226" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "226" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "226" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "226" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "226" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "60" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "60" Parameter: II -> "226" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "226" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "226" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "226" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "226" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "227" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "227" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "227" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "227" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "227" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "227" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "227" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "227" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "227" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "227" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "227" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "227" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "227" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "227" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "227" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "228" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "228" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "228" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "228" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "228" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "228" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "228" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "228" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "228" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "228" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "228" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "61" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "61" Parameter: II -> "228" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "228" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "228" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "228" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "228" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "229" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "229" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "229" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "229" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "229" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "229" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "62" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "62" Parameter: II -> "229" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "229" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "229" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "229" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "229" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "229" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "229" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "229" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "229" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "229" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "230" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "230" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "230" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "230" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "230" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "230" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "230" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "230" SELRPN> 22 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "22" Comparing "22" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "63" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "63" Parameter: II -> "230" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "230" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "230" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "230" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "230" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "230" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "230" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "230" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "231" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "231" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "231" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "231" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "231" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "231" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "231" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "231" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "231" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "231" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "231" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "231" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "231" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "231" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "231" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "232" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "232" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "232" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "232" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "232" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "232" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "232" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "232" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "232" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "232" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "232" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "232" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "232" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "232" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "232" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "233" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "233" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "233" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "233" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "233" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "233" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "233" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "233" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "233" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "233" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "233" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "233" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "233" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "233" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "233" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "234" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "234" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "234" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "234" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "234" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "234" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "64" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "64" Parameter: II -> "234" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "234" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "234" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "234" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "234" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "234" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "234" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "234" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "234" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "234" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "235" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "235" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "235" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "235" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "235" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "235" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "235" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "235" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "235" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "235" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "235" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "235" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "235" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "235" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "235" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "236" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "236" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "236" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "236" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "236" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "236" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "236" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "236" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "236" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "236" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "236" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "236" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "236" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "236" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "236" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "237" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "237" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "237" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "237" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "237" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "237" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "237" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "237" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "237" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "237" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "237" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "237" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "237" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "237" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "237" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "238" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "238" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "238" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "238" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "238" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "238" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "238" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "238" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "238" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "238" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "238" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "238" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "238" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "238" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "238" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "239" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "239" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "239" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "239" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "239" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "239" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "239" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "239" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "239" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "239" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "239" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "239" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "239" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "239" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "239" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "240" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "240" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "240" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "240" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "240" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "240" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "240" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "240" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "240" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "240" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "240" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "240" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "240" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "240" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "240" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "241" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "241" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "241" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "241" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "241" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "241" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "241" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "241" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "241" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "65" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "65" Parameter: II -> "241" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "241" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "241" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "241" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "241" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "241" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "241" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "242" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "242" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "242" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "242" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "242" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "242" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "242" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "242" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "242" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "242" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "242" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "242" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "242" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "242" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "242" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "243" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "243" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "243" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "243" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "243" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "243" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "243" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "243" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "243" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "243" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "243" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "243" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "243" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "243" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "243" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "244" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "244" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "244" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "244" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "244" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "244" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "244" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "244" SELRPN> 22 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "22" Comparing "22" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "66" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "66" Parameter: II -> "244" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "244" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "244" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "244" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "244" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "244" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "244" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "244" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "245" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "245" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "245" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "245" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "245" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "245" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "245" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "245" SELRPN> 22 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "22" Comparing "22" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "67" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "67" Parameter: II -> "245" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "245" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "245" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "245" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "245" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "245" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "245" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "245" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "246" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "246" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "246" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "246" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "246" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "246" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "246" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "246" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "246" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "246" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "246" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "246" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "246" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "246" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "246" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "247" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "247" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "247" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "247" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "247" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "247" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "247" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "247" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "247" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "247" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "247" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "247" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "247" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "247" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "247" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "248" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "248" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "248" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "248" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "248" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "248" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "248" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "68" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "68" Parameter: II -> "248" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "248" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "248" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "248" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "248" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "248" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "248" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "248" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "248" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "249" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "249" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "249" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "249" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "249" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "249" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "249" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "249" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "249" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "249" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "249" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "249" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "249" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "249" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "249" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "250" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "250" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "250" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "250" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "250" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "250" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "250" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "250" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "250" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "250" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "250" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "250" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "250" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "250" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "250" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "251" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "251" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "251" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "251" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "251" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "251" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "251" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "251" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "251" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "251" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "251" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "251" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "251" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "251" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "251" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "252" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "252" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "252" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "252" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "252" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "252" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "252" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "252" SELRPN> 22 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "22" Comparing "22" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "69" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "69" Parameter: II -> "252" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "252" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "252" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "252" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "252" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "252" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "252" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "252" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "253" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "253" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "253" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "253" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "253" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "253" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "253" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "253" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "253" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "253" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "253" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "253" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "253" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "253" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "253" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "254" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "254" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "254" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "254" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "254" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "254" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "254" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "254" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "254" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "254" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "254" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "254" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "254" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "254" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "254" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "255" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "255" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "255" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "255" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "255" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "255" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "255" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "255" SELRPN> 22 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "22" Comparing "22" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "70" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "70" Parameter: II -> "255" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "255" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "255" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "255" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "255" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "255" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "255" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "255" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "256" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "256" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "256" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "256" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "256" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "256" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "256" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "256" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "256" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "256" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "256" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "256" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "256" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "256" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "256" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "257" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "257" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "257" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "257" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "257" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "257" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "257" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "257" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "257" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "257" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "257" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "257" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "257" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "257" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "257" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "258" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "258" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "258" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "258" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "258" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "258" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "258" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "258" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "258" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "258" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "258" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "258" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "258" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "258" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "258" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "259" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "259" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "259" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "259" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "259" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "259" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "259" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "259" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "259" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "259" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "259" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "259" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "259" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "259" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "259" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "260" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "260" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "260" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "260" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "260" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "260" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "260" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "260" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "260" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "260" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "260" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "260" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "260" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "260" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "260" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "261" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "261" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "261" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "261" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "261" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "261" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "261" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "71" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "71" Parameter: II -> "261" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "261" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "261" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "261" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "261" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "261" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "261" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "261" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "261" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "262" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "262" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "262" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "262" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "262" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "262" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "262" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "262" SELRPN> 22 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "22" Comparing "22" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "72" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "72" Parameter: II -> "262" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "262" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "262" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "262" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "262" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "262" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "262" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "262" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "263" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "263" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "263" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "263" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "263" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "263" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "263" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "263" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "263" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "263" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "263" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "263" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "263" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "263" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "263" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "264" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "264" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "264" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "264" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "264" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "264" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "264" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "264" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "264" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "264" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "264" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "264" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "264" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "264" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "264" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "265" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "265" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "265" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "265" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "265" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "265" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "73" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "73" Parameter: II -> "265" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "265" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "265" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "265" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "265" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "265" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "265" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "265" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "265" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "265" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "266" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "266" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "266" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "266" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "266" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "266" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "266" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "266" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "266" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "266" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "266" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "266" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "266" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "266" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "266" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "267" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "267" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "267" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "267" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "267" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "267" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "267" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "267" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "267" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "267" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "267" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "267" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "267" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "267" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "267" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "268" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "268" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "268" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "268" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "268" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "268" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "268" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "268" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "268" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "268" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "268" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "268" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "268" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "268" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "268" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "269" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "269" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "269" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "269" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "269" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "269" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "269" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "269" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "269" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "269" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "269" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "269" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "269" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "269" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "269" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "270" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "270" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "270" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "270" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "270" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "270" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "270" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "270" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "270" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "270" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "270" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "270" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "270" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "270" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "270" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "271" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "271" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "271" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "271" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "271" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "271" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "271" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "74" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "74" Parameter: II -> "271" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "271" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "271" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "271" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "271" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "271" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "271" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "271" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "271" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "272" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "272" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "272" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "272" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "272" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "272" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "272" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "272" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "272" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "272" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "272" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "272" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "272" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "272" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "272" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "273" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "273" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "273" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "273" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "273" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "273" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "273" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "273" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "273" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "273" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "273" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "273" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "273" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "273" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "273" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "274" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "274" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "274" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "274" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "274" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "274" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "274" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "274" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "274" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "274" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "274" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "274" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "274" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "274" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "274" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "275" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "275" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "275" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "275" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "275" SELRPN> 1 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "1" Comparing "1" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "275" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "275" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "276" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "276" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "276" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "276" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "276" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "276" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "276" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "276" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "276" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "276" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "276" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "276" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "276" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "276" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "276" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "277" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "277" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "277" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "277" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "277" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "277" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "277" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "277" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "277" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "277" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "277" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "277" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "277" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "277" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "277" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "278" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "278" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "278" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "278" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "278" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "278" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "278" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "278" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "278" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "278" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "278" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "278" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "278" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "278" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "278" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "279" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "279" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "279" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "279" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "279" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "279" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "279" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "279" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "279" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "279" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "279" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "279" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "279" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "279" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "279" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "280" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "280" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "280" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "280" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "280" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "280" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "280" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "280" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "280" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "280" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "280" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "280" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "280" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "280" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "280" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "281" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "281" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "281" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "281" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "281" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "281" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "281" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "281" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "281" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "281" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "281" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "281" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "281" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "281" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "281" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "282" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "282" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "282" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "282" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "282" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "282" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "282" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "282" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "282" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "282" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "282" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "282" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "282" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "282" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "282" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "283" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "283" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "283" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "283" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "283" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "283" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "283" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "283" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "283" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "283" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "283" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "283" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "283" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "283" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "283" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "284" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "284" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "284" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "284" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "284" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "284" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "284" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "284" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "284" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "284" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "284" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "284" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "284" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "284" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "284" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "285" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "285" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "285" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "285" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "285" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "285" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "285" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "285" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "285" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "285" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "285" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "285" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "285" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "285" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "285" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "286" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "286" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "286" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "286" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "286" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "286" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "286" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "286" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "286" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "286" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "286" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "286" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "286" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "286" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "286" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "287" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "287" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "287" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "287" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "287" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "287" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "287" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "287" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "287" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "287" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "287" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "287" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "287" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "287" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "287" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "288" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "288" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "288" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "288" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "288" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "288" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "288" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "288" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "288" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "288" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "288" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "288" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "288" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "288" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "288" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "289" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "289" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "289" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "289" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "289" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "289" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "289" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "289" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "289" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "289" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "289" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "289" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "289" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "289" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "289" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "290" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "290" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "290" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "290" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "290" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "290" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "290" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "290" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "290" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "290" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "290" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "290" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "290" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "290" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "290" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "291" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "291" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "291" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "291" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "291" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "291" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "291" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "291" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "291" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "291" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "291" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "291" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "291" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "291" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "291" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "292" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "292" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "292" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "292" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "292" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "292" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "292" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "292" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "292" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "292" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "292" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "75" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "75" Parameter: II -> "292" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "292" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "292" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "292" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "292" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "293" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "293" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "293" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "293" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "293" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "293" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "293" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "293" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "293" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "293" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "293" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "293" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "293" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "293" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "293" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "294" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "294" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "294" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "294" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "294" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "294" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "294" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "294" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "294" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "294" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "294" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "294" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "294" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "294" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "294" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "295" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "295" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "295" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "295" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "295" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "295" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "295" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "295" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "295" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "295" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "295" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "295" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "295" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "295" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "295" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "296" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "296" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "296" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "296" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "296" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "296" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "296" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "76" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "76" Parameter: II -> "296" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "296" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "296" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "296" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "296" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "296" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "296" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "296" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "296" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "297" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "297" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "297" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "297" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "297" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "297" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "297" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "297" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "297" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "297" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "297" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "297" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "297" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "297" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "297" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "298" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "298" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "298" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "298" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "298" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "298" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "298" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "298" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "298" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "298" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "298" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "298" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "298" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "298" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "298" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "299" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "299" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "299" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "299" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "299" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "299" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "299" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "299" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "299" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "299" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "299" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "299" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "299" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "299" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "299" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "300" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "300" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "300" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "300" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "300" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "300" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "300" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "300" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "300" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "300" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "300" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "300" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "300" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "300" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "300" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "301" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "301" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "301" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "301" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "301" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "301" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "301" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "301" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "301" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "301" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "301" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "301" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "301" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "301" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "301" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "302" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "302" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "302" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "302" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "302" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "302" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "302" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "302" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "302" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "302" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "302" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "302" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "302" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "302" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "302" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "303" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "303" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "303" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "303" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "303" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "303" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "303" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "303" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "303" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "77" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "77" Parameter: II -> "303" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "303" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "303" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "303" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "303" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "303" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "303" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "304" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "304" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "304" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "304" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "304" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "304" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "304" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "304" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "304" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "304" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "304" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "304" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "304" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "304" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "304" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "305" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "305" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "305" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "305" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "305" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "305" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "305" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "305" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "305" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "305" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "305" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "305" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "305" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "305" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "305" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "306" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "306" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "306" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "306" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "306" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "306" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "306" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "306" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "306" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "306" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "306" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "306" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "306" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "306" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "306" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "307" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "307" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "307" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "307" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "307" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "307" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "307" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "307" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "307" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "307" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "307" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "307" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "307" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "307" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "307" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "308" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "308" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "308" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "308" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "308" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "308" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "308" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "308" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "308" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "308" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "308" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "308" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "308" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "308" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "308" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "309" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "309" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "309" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "309" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "309" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "309" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "309" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "309" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "309" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "309" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "309" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "309" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "309" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "309" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "309" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "310" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "310" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "310" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "310" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "310" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "310" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "310" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "310" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "310" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "310" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "310" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "310" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "310" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "310" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "310" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "311" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "311" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "311" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "311" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "311" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "311" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "311" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "311" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "311" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "311" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "311" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "78" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "78" Parameter: II -> "311" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "311" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "311" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "311" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "311" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "312" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "312" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "312" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "312" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "312" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "312" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "312" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "312" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "312" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "312" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "312" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "312" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "312" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "312" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "312" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "313" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "313" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "313" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "313" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "313" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "313" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "313" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "313" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "313" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "79" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "79" Parameter: II -> "313" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "313" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "313" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "313" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "313" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "313" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "313" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "314" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "314" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "314" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "314" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "314" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "314" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "314" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "314" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "314" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "314" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "314" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "314" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "314" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "314" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "314" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "315" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "315" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "315" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "315" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "315" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "315" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "315" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "315" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "315" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "315" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "315" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "315" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "315" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "315" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "315" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "316" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "316" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "316" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "316" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "316" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "316" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "316" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "80" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "80" Parameter: II -> "316" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "316" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "316" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "316" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "316" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "316" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "316" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "316" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "316" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "317" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "317" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "317" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "317" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "317" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "317" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "81" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "81" Parameter: II -> "317" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "317" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "317" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "317" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "317" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "317" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "317" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "317" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "317" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "317" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "318" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "318" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "318" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "318" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "318" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "318" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "318" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "318" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "318" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "318" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "318" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "318" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "318" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "318" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "318" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "319" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "319" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "319" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "319" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "319" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "319" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "319" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "319" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "319" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "319" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "319" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "319" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "319" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "319" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "319" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "320" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "320" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "320" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "320" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "320" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "320" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "320" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "320" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "320" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "320" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "320" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "320" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "320" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "320" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "320" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "321" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "321" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "321" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "321" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "321" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "321" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "321" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "321" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "321" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "321" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "321" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "321" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "321" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "321" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "321" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "322" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "322" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "322" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "322" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "322" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "322" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "322" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "322" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "322" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "322" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "322" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "322" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "322" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "322" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "322" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "323" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "323" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "323" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "323" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "323" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "323" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "82" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "82" Parameter: II -> "323" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "323" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "323" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "323" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "323" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "323" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "323" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "323" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "323" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "323" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "324" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "324" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "324" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "324" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "324" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "324" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "83" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "83" Parameter: II -> "324" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "324" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "324" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "324" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "324" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "324" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "324" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "324" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "324" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "324" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "325" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "325" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "325" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "325" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "325" SELRPN> 1 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "1" Comparing "1" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "325" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "325" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "326" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "326" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "326" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "326" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "326" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "326" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "326" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "326" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "326" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "326" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "326" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "84" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "84" Parameter: II -> "326" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "326" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "326" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "326" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "326" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "327" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "327" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "327" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "327" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "327" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "327" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "327" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "327" SELRPN> 22 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "22" Comparing "22" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "85" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "85" Parameter: II -> "327" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "327" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "327" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "327" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "327" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "327" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "327" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "327" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "328" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "328" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "328" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "328" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "328" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "328" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "328" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "328" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "328" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "328" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "328" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "328" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "328" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "328" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "328" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "329" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "329" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "329" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "329" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "329" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "329" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "329" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "329" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "329" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "329" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "329" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "329" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "329" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "329" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "329" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "330" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "330" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "330" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "330" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "330" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "330" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "330" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "330" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "330" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "330" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "330" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "330" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "330" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "330" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "330" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "331" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "331" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "331" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "331" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "331" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "331" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "331" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "331" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "331" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "331" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "331" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "331" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "331" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "331" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "331" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "332" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "332" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "332" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "332" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "332" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "332" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "332" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "332" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "332" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "332" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "332" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "332" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "332" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "332" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "332" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "333" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "333" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "333" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "333" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "333" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "333" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "333" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "333" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "333" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "333" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "333" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "333" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "333" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "333" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "333" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "334" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "334" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "334" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "334" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "334" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "334" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "334" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "334" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "334" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "334" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "334" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "334" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "334" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "334" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "334" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "335" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "335" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "335" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "335" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "335" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "335" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "335" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "335" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "335" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "335" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "335" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "335" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "335" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "335" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "335" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "336" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "336" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "336" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "336" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "336" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "336" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "336" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "336" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "336" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "336" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "336" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "336" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "336" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "336" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "336" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "337" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "337" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "337" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "337" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "337" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "337" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "337" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "337" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "337" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "337" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "337" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "337" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "337" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "337" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "337" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "338" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "338" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "338" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "338" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "338" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "338" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "338" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "338" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "338" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "338" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "338" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "338" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "338" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "338" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "338" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "339" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "339" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "339" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "339" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "339" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "339" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "339" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "339" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "339" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "339" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "339" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "339" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "339" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "339" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "339" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "340" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "340" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "340" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "340" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "340" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "340" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "340" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "340" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "340" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "340" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "340" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "340" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "340" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "340" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "340" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "341" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "341" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "341" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "341" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "341" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "341" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "341" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "341" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "341" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "341" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "341" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "341" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "341" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "341" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "341" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "342" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "342" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "342" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "342" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "342" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "342" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "342" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "342" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "342" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "342" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "342" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "342" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "342" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "342" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "342" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "343" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "343" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "343" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "343" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "343" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "343" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "343" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "343" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "343" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "343" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "343" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "343" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "343" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "343" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "343" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "344" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "344" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "344" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "344" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "344" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "344" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "344" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "344" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "344" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "344" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "344" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "344" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "344" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "344" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "344" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "345" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "345" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "345" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "345" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "345" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "345" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "345" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "86" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "86" Parameter: II -> "345" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "345" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "345" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "345" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "345" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "345" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "345" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "345" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "345" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "346" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "346" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "346" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "346" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "346" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "346" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "346" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "346" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "346" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "346" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "346" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "346" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "346" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "346" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "346" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "347" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "347" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "347" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "347" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "347" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "347" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "347" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "347" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "347" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "347" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "347" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "347" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "347" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "347" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "347" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "348" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "348" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "348" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "348" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "348" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "348" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "348" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "348" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "348" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "348" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "348" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "87" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "87" Parameter: II -> "348" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "348" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "348" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "348" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "348" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "349" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "349" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "349" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "349" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "349" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "349" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "349" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "349" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "349" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "349" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "349" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "349" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "349" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "349" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "349" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "350" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "350" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "350" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "350" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "350" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "350" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "350" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "350" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "350" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "350" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "350" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "350" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "350" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "350" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "350" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "351" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "351" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "351" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "351" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "351" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "351" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "351" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "351" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "351" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "351" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "351" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "351" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "351" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "351" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "351" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "352" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "352" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "352" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "352" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "352" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "352" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "88" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "88" Parameter: II -> "352" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "352" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "352" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "352" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "352" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "352" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "352" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "352" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "352" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "352" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "353" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "353" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "353" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "353" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "353" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "353" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "353" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "353" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "353" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "89" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "89" Parameter: II -> "353" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "353" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "353" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "353" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "353" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "353" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "353" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "354" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "354" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "354" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "354" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "354" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "354" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "354" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "354" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "354" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "354" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "354" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "354" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "354" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "354" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "354" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "355" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "355" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "355" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "355" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "355" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "355" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "355" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "355" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "355" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "90" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "90" Parameter: II -> "355" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "355" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "355" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "355" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "355" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "355" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "355" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "356" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "356" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "356" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "356" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "356" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "356" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "356" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "356" SELRPN> 22 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "22" Comparing "22" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "91" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "91" Parameter: II -> "356" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "356" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "356" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "356" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "356" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "356" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "356" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "356" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "357" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "357" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "357" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "357" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "357" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "357" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "357" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "357" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "357" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "92" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "92" Parameter: II -> "357" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "357" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "357" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "357" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "357" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "357" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "357" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "358" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "358" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "358" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "358" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "358" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "358" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "358" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "358" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "358" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "358" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "358" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "358" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "358" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "358" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "358" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "359" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "359" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "359" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "359" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "359" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "359" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "359" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "359" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "359" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "359" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "359" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "359" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "359" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "359" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "359" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "360" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "360" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "360" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "360" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "360" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "360" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "360" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "360" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "360" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "360" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "360" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "360" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "360" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "360" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "360" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "361" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "361" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "361" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "361" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "361" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "361" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "361" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "361" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "361" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "361" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "361" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "361" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "361" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "361" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "361" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "362" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "362" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "362" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "362" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "362" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "362" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "362" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "362" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "362" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "362" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "362" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "362" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "362" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "362" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "362" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "363" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "363" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "363" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "363" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "363" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "363" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "363" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "363" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "363" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "363" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "363" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "363" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "363" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "363" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "363" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "364" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "364" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "364" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "364" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "364" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "364" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "364" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "364" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "364" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "364" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "364" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "364" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "364" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "364" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "364" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "365" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "365" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "365" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "365" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "365" SELRPN> 1 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "1" Comparing "1" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "365" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "365" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "366" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "366" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "366" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "366" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "366" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "366" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "366" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "366" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "366" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "366" SELRPN> 18 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "18" Comparing "18" and "0". IF test evaluated as true. Performing command CHARMM> rename resn HIS sele ires @ii end Parameter: II -> "366" SELRPN> 18 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '366 ', RESNAME 'HIS ' IS RENAMED TO 'HIS ' CHARMM> incr ig by 1 Parameter: IG <- "93" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @shis ) end Parameter: IG -> "93" Parameter: II -> "366" Parameter: SHIS -> "TYPE CB .OR. TYPE CG .OR. TYPE CD2 .OR. TYPE CE1 .OR. TYPE ND1 .OR. TYPE NE2 .OR. TYPE HD* .OR. TYPE HE* .OR. TYPE HB*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "366" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "366" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "366" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "366" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "366" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "367" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "367" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "367" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "367" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "367" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "367" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "367" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "367" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "367" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "367" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "367" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "367" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "367" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "367" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "367" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "368" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "368" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "368" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "368" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "368" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "368" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "368" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "368" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "368" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "368" SELRPN> 18 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "18" Comparing "18" and "0". IF test evaluated as true. Performing command CHARMM> rename resn HIS sele ires @ii end Parameter: II -> "368" SELRPN> 18 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '368 ', RESNAME 'HIS ' IS RENAMED TO 'HIS ' CHARMM> incr ig by 1 Parameter: IG <- "94" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @shis ) end Parameter: IG -> "94" Parameter: II -> "368" Parameter: SHIS -> "TYPE CB .OR. TYPE CG .OR. TYPE CD2 .OR. TYPE CE1 .OR. TYPE ND1 .OR. TYPE NE2 .OR. TYPE HD* .OR. TYPE HE* .OR. TYPE HB*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "368" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "368" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "368" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "368" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "368" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "369" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "369" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "369" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "369" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "369" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "369" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "95" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "95" Parameter: II -> "369" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "369" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "369" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "369" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "369" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "369" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "369" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "369" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "369" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "369" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "370" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "370" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "370" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "370" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "370" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "370" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "370" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "96" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "96" Parameter: II -> "370" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "370" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "370" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "370" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "370" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "370" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "370" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "370" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "370" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "371" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "371" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "371" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "371" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "371" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "371" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "371" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "371" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "371" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "371" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "371" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "371" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "371" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "371" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "371" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "372" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "372" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "372" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "372" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "372" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "372" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "372" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "372" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "372" SELRPN> 24 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "97" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "97" Parameter: II -> "372" Parameter: SARG -> "TYPE CD .OR. TYPE NE .OR. TYPE HE .OR. TYPE NH* .OR. TYPE HH* .OR. TYPE CZ .OR. TYPE HD*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "372" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "372" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "372" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "372" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "372" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "372" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "373" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "373" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "373" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "373" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "373" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "373" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "373" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "373" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "373" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "373" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "373" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "373" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "373" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "373" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "373" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "374" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "374" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "374" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "374" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "374" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "374" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "374" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "374" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "374" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "374" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "374" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "374" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "374" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "374" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "374" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "375" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "375" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "375" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "375" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "375" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "375" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "375" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "375" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "375" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "375" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "375" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "375" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "375" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "375" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "375" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "376" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "376" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "376" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "376" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "376" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "376" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "376" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "376" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "376" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "376" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "376" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "376" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "376" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "376" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "376" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "377" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "377" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "377" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "377" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "377" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "377" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "377" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "98" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "98" Parameter: II -> "377" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "377" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "377" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "377" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "377" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "377" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "377" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "377" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "377" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "378" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "378" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "378" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "378" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "378" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "378" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "378" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "378" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "378" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "378" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "378" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "378" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "378" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "378" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "378" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "379" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "379" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "379" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "379" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "379" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "379" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "379" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "379" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "379" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "379" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "379" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "379" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "379" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "379" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "379" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "380" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "380" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "380" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "380" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "380" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "380" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "380" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "380" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "380" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "380" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "380" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "380" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "380" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "380" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "380" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "381" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "381" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "381" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "381" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "381" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "381" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "381" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "381" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "381" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "381" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "381" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "381" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "381" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "381" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "381" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "382" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "382" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "382" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "382" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "382" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "382" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "382" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "382" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "382" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "382" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "382" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "382" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "382" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "382" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "382" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "383" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "383" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "383" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "383" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "383" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "383" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "383" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "383" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "383" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "383" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "383" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "383" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "383" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "383" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "383" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "384" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "384" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "384" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "384" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "384" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "384" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "99" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "99" Parameter: II -> "384" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "384" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "384" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "384" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "384" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "384" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "384" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "384" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "384" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "384" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "385" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "385" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "385" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "385" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "385" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "385" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "385" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "385" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "385" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "385" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "385" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "385" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "385" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "385" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "385" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "386" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "386" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "386" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "386" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "386" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "386" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "386" SELRPN> 16 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "16" Comparing "16" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "100" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "100" Parameter: II -> "386" Parameter: SGLU -> "TYPE CD .OR. TYPE OE1 .OR. TYPE OE2 .OR. TYPE HE .OR. TYPE CG .OR. TYPE HG*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "386" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "386" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "386" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "386" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "386" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "386" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "386" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "386" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "387" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "387" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "387" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "387" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "387" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "387" SELRPN> 13 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "13" Comparing "13" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "101" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "101" Parameter: II -> "387" Parameter: SASP -> "TYPE CG .OR. TYPE OD1 .OR. TYPE OD2 .OR. TYPE HD .OR. TYPE CB .OR. TYPE HB*" SELRPN> 7 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "387" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "387" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "387" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "387" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "387" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "387" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "387" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "387" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "387" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "388" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "388" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "388" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "388" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "388" SELRPN> 1 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "1" Comparing "1" and "0". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "388" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "388" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "389" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "389" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "389" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "389" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "389" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "389" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "389" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "389" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "389" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "389" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "389" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "389" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "389" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "389" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "389" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "390" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "390" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "390" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "390" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "390" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "390" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "390" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "390" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "390" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "390" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "390" SELRPN> 21 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "21" Comparing "21" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "102" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "102" Parameter: II -> "390" Parameter: STYR -> "TYPE CG .OR. TYPE CD* .OR. TYPE CE* .OR. TYPE CZ .OR. TYPE OH .OR. TYPE HH .OR. TYPE HD* .OR. TYPE HE*" SELRPN> 12 atoms have been selected out of 6165 CHARMM> endif CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "390" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "390" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "390" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "390" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "391" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "391" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "391" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "391" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "391" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "391" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "391" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "391" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "391" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "391" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "391" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "391" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "391" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "391" SELRPN> 1 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "1" Comparing "1" and "0". IF test evaluated as true. Performing command CHARMM> rename atom CT sele ires @ii .and. type C end Parameter: II -> "391" SELRPN> 1 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '391 ', ATOM 'C ' IS RENAMED TO 'CT ' CHARMM> rename atom OCC1 sele ires @ii .and. type @oxt1 end Parameter: II -> "391" Parameter: OXT1 -> "OCT1" SELRPN> 1 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '391 ', ATOM 'OCT1 ' IS RENAMED TO 'OCC1 ' CHARMM> rename atom OCC2 sele ires @ii .and. type @oxt2 end Parameter: II -> "391" Parameter: OXT2 -> "OCT2" SELRPN> 1 atoms have been selected out of 6165 FOR SEGMENT '1 ' RESIDUE '391 ', ATOM 'OCT2 ' IS RENAMED TO 'OCC2 ' CHARMM> incr ig by 1 Parameter: IG <- "103" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( type CT .or. type OCC* .or. type HCT ) end Parameter: IG -> "103" Parameter: II -> "391" SELRPN> 4 atoms have been selected out of 6165 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "391" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "392" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "392" and "392". IF test evaluated as true. Performing command CHARMM> CHARMM> define dummy sele ires @ii .and. type HT3 end Parameter: II -> "392" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define bnded sele ( ires @ii .and. @bobo ) .and. .bonded. ( .not. ires @ii ) end Parameter: II -> "392" Parameter: BOBO -> "( .NOT. ( TYPE N .OR. TYPE C ))" Parameter: II -> "392" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "392" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "392" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "392" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "392" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "392" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "392" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "392" SELRPN> 0 atoms have been selected out of 6165 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "392" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 CHARMM> define dummy sele ires @ii .and. type oct2 .and. ( .not. resn R* ) end Parameter: II -> "392" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn @LIGG end Parameter: II -> "392" Parameter: LIGG -> "KNI" SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> !LABEL nobnd1 CHARMM> incr ii by 1 Parameter: II <- "393" CHARMM> if ii .le. ?nres goto titr RDCMND substituted energy or value "?NRES" to "392" Comparing "393" and "392". IF test evaluated as false. Skipping command CHARMM> CHARMM> if ig eq 0 then Comparing "103" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> prnlev 5 CHARMM> !========================================= CHARMM> scalar wmain copy sca1 sele all end SELRPN> 6165 atoms have been selected out of 6165 CHARMM> scalar wmain divi 100 sele all end SELRPN> 6165 atoms have been selected out of 6165 CHARMM> CHARMM> CHARMM> open write form unit 1 name "2IRZ.gbcoor.pdb" VOPEN> Attempting to open::2IRZ.gbcoor.pdb:: OPNLGU> Unit 1 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\2323093F-E6B1-43A6-A0CE-11F5B6A4240C\Intermediate\pK\2IRZ_1\Solvent\2IRZ.gbcoor.pdb CHARMM> write coor pdb unit 1 RDTITL> CLOSE UNIT 1 Write CHARMM-pdb format CHARMM> close unit 1 VCLOSE: Closing unit 1 with status "KEEP" CHARMM> prnlev 5 CHARMM> !! if ?natom .gt. 10000 goto bigg CHARMM> nbond CUTNB 990.000 CTONNB 980. CTOFNB 980. cdiel eps 1. switch NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB =990.000 CTEXNB =999.000 CTONNB =980.000 CTOFNB =980.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 0 atom exclusions. There are 0 group pairs and 0 group exclusions. GTNBCT> CUTNB,CTOFNB,CTONNB= 990.0 980.0 980.0 with mode 5 found 17466 exclusions and 16186 interactions(1-4) found 3761 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 19000531 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6097 Please check group boundary definitions. General atom nonbond list generation found: 14168534 ATOM PAIRS WERE FOUND FOR ATOM LIST 0 GROUP PAIRS REQUIRED ATOM SEARCHES CHARMM> goto pupoo CHARMM> IF hoptim eq 1 then Comparing "1" and "1". IF test evaluated as true. Performing command CHARMM> scalar MOVE set 0 sele all end SELRPN> 6165 atoms have been selected out of 6165 CHARMM> endif CHARMM> calc mthick = 0 Evaluating: 0 Parameter: MTHICK <- "0" CHARMM> if mthick eq 0 then Comparing "0" and "0". IF test evaluated as true. Performing command CHARMM> GBIM @GBPAR Parameter: GBPAR -> "GBIM P1 0.4419 P2 0.5551 P3 0.0182 P4 10.9676 P5 0.9000 LAMBDA 0.7064 EPSILON 80.0 EPSMOL 1" L_memb= 0.000000000000000E+000 Generalized Born energy and force terms will be used The parameters are (P(6) = Lambda) P1 = 0.44190 P2 = 0.55510 P3 = 0.01820 P4 = 10.96760 P5 = 0.90000 P6 = 0.70640 The molecular dielectric constant is eps = 1.00000 The solvent dielectric constant is eps = 80.00000 The maximum allowed GB radius, alpha = 1000000.00000 CHARMM> else Skip commands until next ENDIF CHARMM> energy NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB =990.000 CTEXNB =999.000 CTONNB =980.000 CTOFNB =980.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 14168534 atom pairs and 33652 atom exclusions. There are 0 group pairs and 3761 group exclusions. GTNBCT> CUTNB,CTOFNB,CTONNB= 990.0 980.0 980.0 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 19000531 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 12.87 Angstroms and starts with atom: 6097 Please check group boundary definitions. General atom nonbond list generation found: 18983064 ATOM PAIRS WERE FOUND FOR ATOM LIST 0 GROUP PAIRS REQUIRED ATOM SEARCHES ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ENER PBEQ: PBnp PBelec GBEnr GSBP SMBP ---------- --------- --------- --------- --------- --------- ENER> 0 -16495.76161 16423.58781 11.27571 ENER INTERN> 469.00607 1072.10826 0.00000 767.97518 43.60787 ENER EXTERN> -3173.26966 -2080.90967 0.00000 0.00000 0.00000 ENER PBEQ> 0.00000 0.00000 -13594.27967 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> !GB radii in X: CHARMM> scalar x copy GBalph sele all end SELRPN> 6165 atoms have been selected out of 6165 CHARMM> define dummy sele ( property x .gt. 1000 ) end SELRPN> 0 atoms have been selected out of 6165 CHARMM> if ?nsel ne 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> !scalar x set 999.99 sele ( property x .gt. 1000 ) end CHARMM> scalar y copy charge sele all end SELRPN> 6165 atoms have been selected out of 6165 CHARMM> ! group number in Z CHARMM> scalar z copy charge sele all end SELRPN> 6165 atoms have been selected out of 6165 CHARMM> CHARMM> !writes the GB and CHARGE parameters in PDB style: CHARMM> CHARMM> open write form unit 1 name "2IRZ.gbpar.txt" VOPEN> Attempting to open::2IRZ.gbpar.txt:: OPNLGU> Unit 1 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\2323093F-E6B1-43A6-A0CE-11F5B6A4240C\Intermediate\pK\2IRZ_1\Solvent\2IRZ.gbpar.txt CHARMM> write coor pdb unit 1 RDTITL> CLOSE UNIT 1 Write CHARMM-pdb format CHARMM> close unit 1 VCLOSE: Closing unit 1 with status "KEEP" CHARMM> CHARMM> stop $$$$$$ New timer profile Local node$$$$$ NBONDS 0.92 Other: 0.00 List time 0.92 Other: 0.00 Electrostatic & VDW 0.40 Other: 0.00 Nonbond force 1.64 Other: 1.23 Bond energy 0.00 Other: 0.00 Angle energy 0.03 Other: 0.00 Dihedral energy 0.05 Other: 0.00 INTRNL energy 1.78 Other: 1.70 Comm force 0.00 Other: 0.00 Energy time 3.42 Other: 0.01 Total time 12.61 Other: 8.27 $$$$$$ Average profile $$$$$ NBONDS 0.92 Other: 0.00 List time 0.92 Other: 0.00 Electrostatic & VDW 0.40 Other: 0.00 Nonbond force 1.64 Other: 1.23 Bond energy 0.00 Other: 0.00 Angle energy 0.03 Other: 0.00 Dihedral energy 0.05 Other: 0.00 INTRNL energy 1.78 Other: 1.70 Comm force 0.00 Other: 0.00 Energy time 3.42 Other: 0.01 Total time 12.61 Other: 8.27 NORMAL TERMINATION BY NORMAL STOP MOST SEVERE WARNING WAS AT LEVEL 1 $$$$$ JOB ACCOUNTING INFORMATION $$$$$ ELAPSED TIME: 12.70 SECONDS CPU TIME: 12.56 SECONDS Checked out license feature: DS_Chemistry [for msi] (1 copy)