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 9/24/22 at 10:32:46 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 9/24/22 at 10:32:46 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 79 TITRATABLE GROUPS THE USER MUST PREDETERMINE THE PROTONATION STATE THROUGH THE SEQUENCE AND RTF HIS - 6 HSD - 0 HSE - 0 HSP - 0 ASP - 14 GLU - 25 LYS - 19 TYR - 15 ** WARNING ** After reading, there are no coordinates for selected atom: 4349 268 B43 N1 ** WARNING ** After reading, there are no coordinates for selected atom: 4350 268 B43 C1 ** WARNING ** After reading, there are no coordinates for selected atom: 4351 268 B43 N4 ** WARNING ** After reading, there are no coordinates for selected atom: 4352 268 B43 C23 ** WARNING ** After reading, there are no coordinates for selected atom: 4353 268 B43 N3 ** WARNING ** After reading, there are no coordinates for selected atom: 4354 268 B43 C22 ** WARNING ** After reading, there are no coordinates for selected atom: 4355 268 B43 C2 ** WARNING ** After reading, there are no coordinates for selected atom: 4356 268 B43 N2 ** WARNING ** After reading, there are no coordinates for selected atom: 4357 268 B43 C17 ** WARNING ** After reading, there are no coordinates for selected atom: 4358 268 B43 C21 ** A total of 50 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 12483 exclusions and 11545 interactions(1-4) found 2642 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 795845 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 1018953 ATOM PAIRS WERE FOUND FOR ATOM LIST 50963 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> 2174 atoms have been selected out of 4398 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 1018953 atom pairs and 24028 atom exclusions. There are 0 group pairs and 2642 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 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 1 TYR CB . Place: HD1 , , , constructed for donor 1 1 TYR CD1 . Place: HE1 , , , constructed for donor 1 1 TYR CE1 . Place: HD2 , , , constructed for donor 1 1 TYR CD2 . Place: HE2 , , , constructed for donor 1 1 TYR CE2 . Place: HN , , , constructed for donor 1 2 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 2 GLY CA . Place: HN , , , constructed for donor 1 3 SER N . Place: HA , , , constructed for donor 1 3 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 3 SER CB . Place: HN , , , constructed for donor 1 4 TRP N . Place: HA , , , constructed for donor 1 4 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 4 TRP CB . Place: HE3 , , , constructed for donor 1 4 TRP CE3 . Place: HD1 , , , constructed for donor 1 4 TRP CD1 . Place: HE1 , , , constructed for donor 1 4 TRP NE1 . Place: HZ2 , , , constructed for donor 1 4 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 4 TRP CZ3 . Place: HH2 , , , constructed for donor 1 4 TRP CH2 . Place: HN , , , constructed for donor 1 5 GLU N . Place: HA , , , constructed for donor 1 5 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 5 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 5 GLU CG . Place: HN , , , constructed for donor 1 6 ILE N . Place: HA , , , constructed for donor 1 6 ILE CA . Place: HB , , , constructed for donor 1 6 ILE CB . Place: HG11,HG12, , constructed for donor 1 6 ILE CG1 . Place: HN , , , constructed for donor 1 7 ASP N . Place: HA , , , constructed for donor 1 7 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 7 ASP CB . Place: HD1 ,HD2 , , constructed for donor 1 8 PRO CD . Place: HA , , , constructed for donor 1 8 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 8 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 8 PRO CG . Place: HN , , , constructed for donor 1 9 LYS N . Place: HA , , , constructed for donor 1 9 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 9 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 9 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 9 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 9 LYS CE . 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 LEU N . Place: HA , , , constructed for donor 1 11 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 11 LEU CB . Place: HG , , , constructed for donor 1 11 LEU CG . Place: HN , , , constructed for donor 1 12 THR N . Place: HA , , , constructed for donor 1 12 THR CA . Place: HB , , , constructed for donor 1 12 THR CB . Place: HN , , , constructed for donor 1 13 PHE N . Place: HA , , , constructed for donor 1 13 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 13 PHE CB . Place: HD1 , , , constructed for donor 1 13 PHE CD1 . Place: HD2 , , , constructed for donor 1 13 PHE CD2 . Place: HE1 , , , constructed for donor 1 13 PHE CE1 . Place: HE2 , , , constructed for donor 1 13 PHE CE2 . Place: HZ , , , constructed for donor 1 13 PHE CZ . Place: HN , , , constructed for donor 1 14 LEU N . Place: HA , , , constructed for donor 1 14 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 14 LEU CB . Place: HG , , , constructed for donor 1 14 LEU CG . 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 GLU N . Place: HA , , , constructed for donor 1 16 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 16 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 16 GLU CG . Place: HN , , , constructed for donor 1 17 LEU N . Place: HA , , , constructed for donor 1 17 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 17 LEU CB . Place: HG , , , constructed for donor 1 17 LEU CG . Place: HN , , , constructed for donor 1 18 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 18 GLY CA . Place: HN , , , constructed for donor 1 19 THR N . Place: HA , , , constructed for donor 1 19 THR CA . Place: HB , , , constructed for donor 1 19 THR CB . Place: HN , , , constructed for donor 1 20 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 20 GLY CA . Place: HN , , , constructed for donor 1 21 GLN N . Place: HA , , , constructed for donor 1 21 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 21 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 21 GLN CG . Place: HN , , , constructed for donor 1 22 PHE N . Place: HA , , , constructed for donor 1 22 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 22 PHE CB . Place: HD1 , , , constructed for donor 1 22 PHE CD1 . Place: HD2 , , , constructed for donor 1 22 PHE CD2 . Place: HE1 , , , constructed for donor 1 22 PHE CE1 . Place: HE2 , , , constructed for donor 1 22 PHE CE2 . Place: HZ , , , constructed for donor 1 22 PHE CZ . Place: HN , , , constructed for donor 1 23 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 23 GLY CA . Place: HN , , , constructed for donor 1 24 VAL N . Place: HA , , , constructed for donor 1 24 VAL CA . Place: HB , , , constructed for donor 1 24 VAL CB . Place: HN , , , constructed for donor 1 25 VAL N . Place: HA , , , constructed for donor 1 25 VAL CA . Place: HB , , , constructed for donor 1 25 VAL CB . Place: HN , , , constructed for donor 1 26 LYS N . Place: HA , , , constructed for donor 1 26 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 26 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 26 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 26 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 26 LYS CE . Place: HN , , , constructed for donor 1 27 TYR N . Place: HA , , , constructed for donor 1 27 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 27 TYR CB . Place: HD1 , , , constructed for donor 1 27 TYR CD1 . Place: HE1 , , , constructed for donor 1 27 TYR CE1 . Place: HD2 , , , constructed for donor 1 27 TYR CD2 . Place: HE2 , , , constructed for donor 1 27 TYR CE2 . Place: HN , , , constructed for donor 1 28 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 28 GLY CA . Place: HN , , , constructed for donor 1 29 LYS N . Place: HA , , , constructed for donor 1 29 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 29 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 29 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 29 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 29 LYS CE . Place: HN , , , constructed for donor 1 30 TRP N . Place: HA , , , constructed for donor 1 30 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 30 TRP CB . Place: HE3 , , , constructed for donor 1 30 TRP CE3 . Place: HD1 , , , constructed for donor 1 30 TRP CD1 . Place: HE1 , , , constructed for donor 1 30 TRP NE1 . Place: HZ2 , , , constructed for donor 1 30 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 30 TRP CZ3 . Place: HH2 , , , constructed for donor 1 30 TRP CH2 . Place: HN , , , constructed for donor 1 31 ARG N . Place: HA , , , constructed for donor 1 31 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 31 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 31 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 31 ARG CD . Place: HE , , , constructed for donor 1 31 ARG NE . Place: HN , , , constructed for donor 1 32 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 32 GLY CA . Place: HN , , , constructed for donor 1 33 GLN N . Place: HA , , , constructed for donor 1 33 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 33 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 33 GLN CG . Place: HN , , , constructed for donor 1 34 TYR N . Place: HA , , , constructed for donor 1 34 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 34 TYR CB . Place: HD1 , , , constructed for donor 1 34 TYR CD1 . Place: HE1 , , , constructed for donor 1 34 TYR CE1 . Place: HD2 , , , constructed for donor 1 34 TYR CD2 . Place: HE2 , , , constructed for donor 1 34 TYR CE2 . Place: HN , , , constructed for donor 1 35 ASP N . Place: HA , , , constructed for donor 1 35 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 35 ASP CB . Place: HN , , , constructed for donor 1 36 VAL N . Place: HA , , , constructed for donor 1 36 VAL CA . Place: HB , , , constructed for donor 1 36 VAL CB . Place: HN , , , constructed for donor 1 37 ALA N . Place: HA , , , constructed for donor 1 37 ALA CA . Place: HN , , , constructed for donor 1 38 ILE N . Place: HA , , , constructed for donor 1 38 ILE CA . Place: HB , , , constructed for donor 1 38 ILE CB . Place: HG11,HG12, , constructed for donor 1 38 ILE CG1 . Place: HN , , , constructed for donor 1 39 LYS N . Place: HA , , , constructed for donor 1 39 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 39 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 39 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 39 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 39 LYS CE . Place: HN , , , constructed for donor 1 40 MET N . Place: HA , , , constructed for donor 1 40 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 40 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 40 MET CG . Place: HN , , , constructed for donor 1 41 ILE N . Place: HA , , , constructed for donor 1 41 ILE CA . Place: HB , , , constructed for donor 1 41 ILE CB . Place: HG11,HG12, , constructed for donor 1 41 ILE CG1 . Place: HN , , , constructed for donor 1 42 LYS N . Place: HA , , , constructed for donor 1 42 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 42 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 42 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 42 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 42 LYS CE . Place: HN , , , constructed for donor 1 43 GLU N . Place: HA , , , constructed for donor 1 43 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 43 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 43 GLU CG . Place: HN , , , constructed for donor 1 44 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 44 GLY CA . Place: HN , , , constructed for donor 1 45 SER N . Place: HA , , , constructed for donor 1 45 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 45 SER CB . Place: HN , , , constructed for donor 1 46 MET N . Place: HA , , , constructed for donor 1 46 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 46 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 46 MET CG . Place: HN , , , constructed for donor 1 47 SER N . Place: HA , , , constructed for donor 1 47 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 47 SER CB . Place: HN , , , constructed for donor 1 48 GLU N . Place: HA , , , constructed for donor 1 48 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 48 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 48 GLU CG . Place: HN , , , constructed for donor 1 49 ASP N . Place: HA , , , constructed for donor 1 49 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 49 ASP CB . Place: HN , , , constructed for donor 1 50 GLU N . Place: HA , , , constructed for donor 1 50 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 50 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 50 GLU CG . Place: HN , , , constructed for donor 1 51 PHE N . Place: HA , , , constructed for donor 1 51 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 51 PHE CB . Place: HD1 , , , constructed for donor 1 51 PHE CD1 . Place: HD2 , , , constructed for donor 1 51 PHE CD2 . Place: HE1 , , , constructed for donor 1 51 PHE CE1 . Place: HE2 , , , constructed for donor 1 51 PHE CE2 . Place: HZ , , , constructed for donor 1 51 PHE CZ . Place: HN , , , constructed for donor 1 52 ILE N . Place: HA , , , constructed for donor 1 52 ILE CA . Place: HB , , , constructed for donor 1 52 ILE CB . Place: HG11,HG12, , constructed for donor 1 52 ILE CG1 . Place: HN , , , constructed for donor 1 53 GLU N . Place: HA , , , constructed for donor 1 53 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 53 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 53 GLU CG . Place: HN , , , constructed for donor 1 54 GLU N . Place: HA , , , constructed for donor 1 54 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 54 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 54 GLU CG . Place: HN , , , constructed for donor 1 55 ALA N . Place: HA , , , constructed for donor 1 55 ALA CA . Place: HN , , , constructed for donor 1 56 LYS N . Place: HA , , , constructed for donor 1 56 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 56 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 56 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 56 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 56 LYS CE . Place: HN , , , constructed for donor 1 57 VAL N . Place: HA , , , constructed for donor 1 57 VAL CA . Place: HB , , , constructed for donor 1 57 VAL CB . Place: HN , , , constructed for donor 1 58 MET N . Place: HA , , , constructed for donor 1 58 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 58 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 58 MET CG . Place: HN , , , constructed for donor 1 59 MET N . Place: HA , , , constructed for donor 1 59 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 59 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 59 MET CG . Place: HN , , , constructed for donor 1 60 ASN N . Place: HA , , , constructed for donor 1 60 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 60 ASN CB . Place: HN , , , constructed for donor 1 61 LEU N . Place: HA , , , constructed for donor 1 61 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 61 LEU CB . Place: HG , , , constructed for donor 1 61 LEU CG . Place: HN , , , constructed for donor 1 62 SER N . Place: HA , , , constructed for donor 1 62 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 62 SER CB . Place: HN , , , constructed for donor 1 63 HIS N . Place: HA , , , constructed for donor 1 63 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 63 HIS CB . Place: HD2 , , , constructed for donor 1 63 HIS CD2 . Place: HD1 , , , constructed for donor 1 63 HIS ND1 . Place: HE1 , , , constructed for donor 1 63 HIS CE1 . Place: HN , , , constructed for donor 1 64 GLU N . Place: HA , , , constructed for donor 1 64 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 64 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 64 GLU CG . Place: HN , , , constructed for donor 1 65 LYS N . Place: HA , , , constructed for donor 1 65 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 65 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 65 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 65 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 65 LYS CE . Place: HN , , , constructed for donor 1 66 LEU N . Place: HA , , , constructed for donor 1 66 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 66 LEU CB . Place: HG , , , constructed for donor 1 66 LEU CG . Place: HN , , , constructed for donor 1 67 VAL N . Place: HA , , , constructed for donor 1 67 VAL CA . Place: HB , , , constructed for donor 1 67 VAL CB . Place: HN , , , constructed for donor 1 68 GLN N . Place: HA , , , constructed for donor 1 68 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 68 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 68 GLN CG . 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 TYR N . Place: HA , , , constructed for donor 1 70 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 70 TYR CB . Place: HD1 , , , constructed for donor 1 70 TYR CD1 . Place: HE1 , , , constructed for donor 1 70 TYR CE1 . Place: HD2 , , , constructed for donor 1 70 TYR CD2 . Place: HE2 , , , constructed for donor 1 70 TYR CE2 . Place: HN , , , constructed for donor 1 71 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 71 GLY CA . Place: HN , , , constructed for donor 1 72 VAL N . Place: HA , , , constructed for donor 1 72 VAL CA . Place: HB , , , constructed for donor 1 72 VAL CB . Place: HN , , , constructed for donor 1 73 CYS N . Place: HA , , , constructed for donor 1 73 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 73 CYS CB . Place: HN , , , constructed for donor 1 74 THR N . Place: HA , , , constructed for donor 1 74 THR CA . Place: HB , , , constructed for donor 1 74 THR CB . Place: HN , , , constructed for donor 1 75 LYS N . Place: HA , , , constructed for donor 1 75 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 75 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 75 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 75 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 75 LYS CE . Place: HN , , , constructed for donor 1 76 GLN N . Place: HA , , , constructed for donor 1 76 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 76 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 76 GLN CG . Place: HN , , , constructed for donor 1 77 ARG N . Place: HA , , , constructed for donor 1 77 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 77 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 77 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 77 ARG CD . Place: HE , , , constructed for donor 1 77 ARG NE . Place: HD1 ,HD2 , , constructed for donor 1 78 PRO CD . Place: HA , , , constructed for donor 1 78 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 78 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 78 PRO CG . Place: HN , , , constructed for donor 1 79 ILE N . Place: HA , , , constructed for donor 1 79 ILE CA . Place: HB , , , constructed for donor 1 79 ILE CB . Place: HG11,HG12, , constructed for donor 1 79 ILE CG1 . Place: HN , , , constructed for donor 1 80 PHE N . Place: HA , , , constructed for donor 1 80 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 80 PHE CB . Place: HD1 , , , constructed for donor 1 80 PHE CD1 . Place: HD2 , , , constructed for donor 1 80 PHE CD2 . Place: HE1 , , , constructed for donor 1 80 PHE CE1 . Place: HE2 , , , constructed for donor 1 80 PHE CE2 . Place: HZ , , , constructed for donor 1 80 PHE CZ . Place: HN , , , constructed for donor 1 81 ILE N . Place: HA , , , constructed for donor 1 81 ILE CA . Place: HB , , , constructed for donor 1 81 ILE CB . Place: HG11,HG12, , constructed for donor 1 81 ILE CG1 . Place: HN , , , constructed for donor 1 82 ILE N . Place: HA , , , constructed for donor 1 82 ILE CA . Place: HB , , , constructed for donor 1 82 ILE CB . Place: HG11,HG12, , constructed for donor 1 82 ILE CG1 . Place: HN , , , constructed for donor 1 83 THR N . Place: HA , , , constructed for donor 1 83 THR CA . Place: HB , , , constructed for donor 1 83 THR CB . Place: HN , , , constructed for donor 1 84 GLU N . Place: HA , , , constructed for donor 1 84 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 84 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 84 GLU CG . Place: HN , , , constructed for donor 1 85 TYR N . Place: HA , , , constructed for donor 1 85 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 85 TYR CB . Place: HD1 , , , constructed for donor 1 85 TYR CD1 . Place: HE1 , , , constructed for donor 1 85 TYR CE1 . Place: HD2 , , , constructed for donor 1 85 TYR CD2 . Place: HE2 , , , constructed for donor 1 85 TYR CE2 . Place: HN , , , constructed for donor 1 86 MET N . Place: HA , , , constructed for donor 1 86 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 86 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 86 MET CG . Place: HN , , , constructed for donor 1 87 ALA N . Place: HA , , , constructed for donor 1 87 ALA CA . Place: HN , , , constructed for donor 1 88 ASN N . Place: HA , , , constructed for donor 1 88 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 88 ASN CB . Place: HN , , , constructed for donor 1 89 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 89 GLY CA . Place: HN , , , constructed for donor 1 90 CYS N . Place: HA , , , constructed for donor 1 90 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 90 CYS CB . Place: HN , , , constructed for donor 1 91 LEU N . Place: HA , , , constructed for donor 1 91 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 91 LEU CB . Place: HG , , , constructed for donor 1 91 LEU CG . Place: HN , , , constructed for donor 1 92 LEU N . Place: HA , , , constructed for donor 1 92 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 92 LEU CB . Place: HG , , , constructed for donor 1 92 LEU CG . Place: HN , , , constructed for donor 1 93 ASN N . Place: HA , , , constructed for donor 1 93 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 93 ASN CB . Place: HN , , , constructed for donor 1 94 TYR N . Place: HA , , , constructed for donor 1 94 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 94 TYR CB . Place: HD1 , , , constructed for donor 1 94 TYR CD1 . Place: HE1 , , , constructed for donor 1 94 TYR CE1 . Place: HD2 , , , constructed for donor 1 94 TYR CD2 . Place: HE2 , , , constructed for donor 1 94 TYR CE2 . Place: HN , , , constructed for donor 1 95 LEU N . Place: HA , , , constructed for donor 1 95 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 95 LEU CB . Place: HG , , , constructed for donor 1 95 LEU CG . Place: HN , , , constructed for donor 1 96 ARG N . Place: HA , , , constructed for donor 1 96 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 96 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 96 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 96 ARG CD . Place: HE , , , constructed for donor 1 96 ARG NE . Place: HN , , , constructed for donor 1 97 GLU N . Place: HA , , , constructed for donor 1 97 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 97 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 97 GLU CG . Place: HN , , , constructed for donor 1 98 MET N . Place: HA , , , constructed for donor 1 98 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 98 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 98 MET CG . Place: HN , , , constructed for donor 1 99 ARG N . Place: HA , , , constructed for donor 1 99 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 99 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 99 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 99 ARG CD . Place: HE , , , constructed for donor 1 99 ARG NE . Place: HN , , , constructed for donor 1 100 HIS N . Place: HA , , , constructed for donor 1 100 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 100 HIS CB . Place: HD2 , , , constructed for donor 1 100 HIS CD2 . Place: HD1 , , , constructed for donor 1 100 HIS ND1 . Place: HE1 , , , constructed for donor 1 100 HIS CE1 . Place: HN , , , constructed for donor 1 101 ARG N . Place: HA , , , constructed for donor 1 101 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 101 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 101 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 101 ARG CD . Place: HE , , , constructed for donor 1 101 ARG NE . Place: HN , , , constructed for donor 1 102 PHE N . Place: HA , , , constructed for donor 1 102 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 102 PHE CB . Place: HD1 , , , constructed for donor 1 102 PHE CD1 . Place: HD2 , , , constructed for donor 1 102 PHE CD2 . Place: HE1 , , , constructed for donor 1 102 PHE CE1 . Place: HE2 , , , constructed for donor 1 102 PHE CE2 . Place: HZ , , , constructed for donor 1 102 PHE CZ . Place: HN , , , constructed for donor 1 103 GLN N . Place: HA , , , constructed for donor 1 103 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 103 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 103 GLN CG . Place: HN , , , constructed for donor 1 104 THR N . Place: HA , , , constructed for donor 1 104 THR CA . Place: HB , , , constructed for donor 1 104 THR CB . Place: HN , , , constructed for donor 1 105 GLN N . Place: HA , , , constructed for donor 1 105 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 105 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 105 GLN CG . Place: HN , , , constructed for donor 1 106 GLN N . Place: HA , , , constructed for donor 1 106 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 106 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 106 GLN CG . Place: HN , , , constructed for donor 1 107 LEU N . Place: HA , , , constructed for donor 1 107 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 107 LEU CB . Place: HG , , , constructed for donor 1 107 LEU CG . Place: HN , , , constructed for donor 1 108 LEU N . Place: HA , , , constructed for donor 1 108 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 108 LEU CB . Place: HG , , , constructed for donor 1 108 LEU CG . Place: HN , , , constructed for donor 1 109 GLU N . Place: HA , , , constructed for donor 1 109 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 109 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 109 GLU CG . Place: HN , , , constructed for donor 1 110 MET N . Place: HA , , , constructed for donor 1 110 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 110 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 110 MET CG . Place: HN , , , constructed for donor 1 111 CYS N . Place: HA , , , constructed for donor 1 111 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 111 CYS CB . Place: HN , , , constructed for donor 1 112 LYS N . Place: HA , , , constructed for donor 1 112 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 112 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 112 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 112 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 112 LYS CE . Place: HN , , , constructed for donor 1 113 ASP N . Place: HA , , , constructed for donor 1 113 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 113 ASP CB . Place: HN , , , constructed for donor 1 114 VAL N . Place: HA , , , constructed for donor 1 114 VAL CA . Place: HB , , , constructed for donor 1 114 VAL CB . Place: HN , , , constructed for donor 1 115 CYS N . Place: HA , , , constructed for donor 1 115 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 115 CYS CB . Place: HN , , , constructed for donor 1 116 GLU N . Place: HA , , , constructed for donor 1 116 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 116 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 116 GLU CG . Place: HN , , , constructed for donor 1 117 ALA N . Place: HA , , , constructed for donor 1 117 ALA CA . Place: HN , , , constructed for donor 1 118 MET N . Place: HA , , , constructed for donor 1 118 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 118 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 118 MET CG . Place: HN , , , constructed for donor 1 119 GLU N . Place: HA , , , constructed for donor 1 119 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 119 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 119 GLU CG . Place: HN , , , constructed for donor 1 120 TYR N . Place: HA , , , constructed for donor 1 120 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 120 TYR CB . Place: HD1 , , , constructed for donor 1 120 TYR CD1 . Place: HE1 , , , constructed for donor 1 120 TYR CE1 . Place: HD2 , , , constructed for donor 1 120 TYR CD2 . Place: HE2 , , , constructed for donor 1 120 TYR CE2 . Place: HN , , , constructed for donor 1 121 LEU N . Place: HA , , , constructed for donor 1 121 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 121 LEU CB . Place: HG , , , constructed for donor 1 121 LEU CG . 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 SER N . Place: HA , , , constructed for donor 1 123 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 123 SER CB . Place: HN , , , constructed for donor 1 124 LYS N . Place: HA , , , constructed for donor 1 124 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 124 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 124 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 124 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 124 LYS CE . Place: HN , , , constructed for donor 1 125 GLN N . Place: HA , , , constructed for donor 1 125 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 125 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 125 GLN CG . Place: HN , , , constructed for donor 1 126 PHE N . Place: HA , , , constructed for donor 1 126 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 126 PHE CB . Place: HD1 , , , constructed for donor 1 126 PHE CD1 . Place: HD2 , , , constructed for donor 1 126 PHE CD2 . Place: HE1 , , , constructed for donor 1 126 PHE CE1 . Place: HE2 , , , constructed for donor 1 126 PHE CE2 . Place: HZ , , , constructed for donor 1 126 PHE CZ . 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 HIS N . Place: HA , , , constructed for donor 1 128 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 128 HIS CB . Place: HD2 , , , constructed for donor 1 128 HIS CD2 . Place: HD1 , , , constructed for donor 1 128 HIS ND1 . Place: HE1 , , , constructed for donor 1 128 HIS CE1 . Place: HN , , , constructed for donor 1 129 ARG N . Place: HA , , , constructed for donor 1 129 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 129 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 129 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 129 ARG CD . Place: HE , , , constructed for donor 1 129 ARG NE . Place: HN , , , constructed for donor 1 130 ASP N . Place: HA , , , constructed for donor 1 130 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 130 ASP CB . Place: HN , , , constructed for donor 1 131 LEU N . Place: HA , , , constructed for donor 1 131 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 131 LEU CB . Place: HG , , , constructed for donor 1 131 LEU CG . Place: HN , , , constructed for donor 1 132 ALA N . Place: HA , , , constructed for donor 1 132 ALA CA . 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: HN , , , constructed for donor 1 135 ASN N . Place: HA , , , constructed for donor 1 135 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 135 ASN CB . Place: HN , , , constructed for donor 1 136 CYS N . Place: HA , , , constructed for donor 1 136 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 136 CYS CB . Place: HN , , , constructed for donor 1 137 LEU N . Place: HA , , , constructed for donor 1 137 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 137 LEU CB . Place: HG , , , constructed for donor 1 137 LEU CG . Place: HN , , , constructed for donor 1 138 VAL N . Place: HA , , , constructed for donor 1 138 VAL CA . Place: HB , , , constructed for donor 1 138 VAL CB . Place: HN , , , constructed for donor 1 139 ASN N . Place: HA , , , constructed for donor 1 139 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 139 ASN CB . Place: HN , , , constructed for donor 1 140 ASP N . Place: HA , , , constructed for donor 1 140 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 140 ASP CB . Place: HN , , , constructed for donor 1 141 GLN N . Place: HA , , , constructed for donor 1 141 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 141 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 141 GLN CG . Place: HN , , , constructed for donor 1 142 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 142 GLY CA . Place: HN , , , constructed for donor 1 143 VAL N . Place: HA , , , constructed for donor 1 143 VAL CA . Place: HB , , , constructed for donor 1 143 VAL CB . Place: HN , , , constructed for donor 1 144 VAL N . Place: HA , , , constructed for donor 1 144 VAL CA . Place: HB , , , constructed for donor 1 144 VAL CB . Place: HN , , , constructed for donor 1 145 LYS N . Place: HA , , , constructed for donor 1 145 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 145 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 145 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 145 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 145 LYS CE . Place: HN , , , constructed for donor 1 146 VAL N . Place: HA , , , constructed for donor 1 146 VAL CA . Place: HB , , , constructed for donor 1 146 VAL CB . Place: HN , , , constructed for donor 1 147 SER N . Place: HA , , , constructed for donor 1 147 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 147 SER CB . Place: HN , , , constructed for donor 1 148 ASP N . Place: HA , , , constructed for donor 1 148 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 148 ASP CB . Place: HN , , , constructed for donor 1 149 PHE N . Place: HA , , , constructed for donor 1 149 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 149 PHE CB . Place: HD1 , , , constructed for donor 1 149 PHE CD1 . Place: HD2 , , , constructed for donor 1 149 PHE CD2 . Place: HE1 , , , constructed for donor 1 149 PHE CE1 . Place: HE2 , , , constructed for donor 1 149 PHE CE2 . Place: HZ , , , constructed for donor 1 149 PHE CZ . Place: HN , , , constructed for donor 1 150 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 150 GLY CA . Place: HN , , , constructed for donor 1 151 LEU N . Place: HA , , , constructed for donor 1 151 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 151 LEU CB . Place: HG , , , constructed for donor 1 151 LEU CG . Place: HN , , , constructed for donor 1 152 SER N . Place: HA , , , constructed for donor 1 152 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 152 SER CB . Place: HN , , , constructed for donor 1 153 ARG N . Place: HA , , , constructed for donor 1 153 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 153 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 153 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 153 ARG CD . Place: HE , , , constructed for donor 1 153 ARG NE . Place: HN , , , constructed for donor 1 154 TYR N . Place: HA , , , constructed for donor 1 154 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 154 TYR CB . Place: HD1 , , , constructed for donor 1 154 TYR CD1 . Place: HE1 , , , constructed for donor 1 154 TYR CE1 . Place: HD2 , , , constructed for donor 1 154 TYR CD2 . Place: HE2 , , , constructed for donor 1 154 TYR CE2 . Place: HN , , , constructed for donor 1 155 VAL N . Place: HA , , , constructed for donor 1 155 VAL CA . Place: HB , , , constructed for donor 1 155 VAL CB . Place: HN , , , constructed for donor 1 156 LEU N . Place: HA , , , constructed for donor 1 156 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 156 LEU CB . Place: HG , , , constructed for donor 1 156 LEU CG . Place: HN , , , constructed for donor 1 157 ASP N . Place: HA , , , constructed for donor 1 157 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 157 ASP CB . Place: HN , , , constructed for donor 1 158 ASP N . Place: HA , , , constructed for donor 1 158 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 158 ASP CB . Place: HN , , , constructed for donor 1 159 GLU N . Place: HA , , , constructed for donor 1 159 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 159 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 159 GLU CG . Place: HN , , , constructed for donor 1 160 TYR N . Place: HA , , , constructed for donor 1 160 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 160 TYR CB . Place: HD1 , , , constructed for donor 1 160 TYR CD1 . Place: HE1 , , , constructed for donor 1 160 TYR CE1 . Place: HD2 , , , constructed for donor 1 160 TYR CD2 . Place: HE2 , , , constructed for donor 1 160 TYR CE2 . Place: HN , , , constructed for donor 1 161 THR N . Place: HA , , , constructed for donor 1 161 THR CA . Place: HB , , , constructed for donor 1 161 THR CB . Place: HN , , , constructed for donor 1 162 SER N . Place: HA , , , constructed for donor 1 162 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 162 SER CB . Place: HN , , , constructed for donor 1 163 SER N . Place: HA , , , constructed for donor 1 163 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 163 SER CB . Place: HN , , , constructed for donor 1 164 VAL N . Place: HA , , , constructed for donor 1 164 VAL CA . Place: HB , , , constructed for donor 1 164 VAL CB . Place: HN , , , constructed for donor 1 165 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 165 GLY CA . Place: HN , , , constructed for donor 1 166 SER N . Place: HA , , , constructed for donor 1 166 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 166 SER CB . Place: HN , , , constructed for donor 1 167 LYS N . Place: HA , , , constructed for donor 1 167 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 167 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 167 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 167 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 167 LYS CE . Place: HN , , , constructed for donor 1 168 PHE N . Place: HA , , , constructed for donor 1 168 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 168 PHE CB . Place: HD1 , , , constructed for donor 1 168 PHE CD1 . Place: HD2 , , , constructed for donor 1 168 PHE CD2 . Place: HE1 , , , constructed for donor 1 168 PHE CE1 . Place: HE2 , , , constructed for donor 1 168 PHE CE2 . Place: HZ , , , constructed for donor 1 168 PHE CZ . Place: HD1 ,HD2 , , constructed for donor 1 169 PRO CD . Place: HA , , , constructed for donor 1 169 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 169 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 169 PRO CG . Place: HN , , , constructed for donor 1 170 VAL N . Place: HA , , , constructed for donor 1 170 VAL CA . Place: HB , , , constructed for donor 1 170 VAL CB . Place: HN , , , constructed for donor 1 171 ARG N . Place: HA , , , constructed for donor 1 171 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 171 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 171 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 171 ARG CD . Place: HE , , , constructed for donor 1 171 ARG NE . Place: HN , , , constructed for donor 1 172 TRP N . Place: HA , , , constructed for donor 1 172 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 172 TRP CB . Place: HE3 , , , constructed for donor 1 172 TRP CE3 . Place: HD1 , , , constructed for donor 1 172 TRP CD1 . Place: HE1 , , , constructed for donor 1 172 TRP NE1 . Place: HZ2 , , , constructed for donor 1 172 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 172 TRP CZ3 . Place: HH2 , , , constructed for donor 1 172 TRP CH2 . Place: HN , , , constructed for donor 1 173 SER N . Place: HA , , , constructed for donor 1 173 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 173 SER CB . Place: HD1 ,HD2 , , constructed for donor 1 174 PRO CD . Place: HA , , , constructed for donor 1 174 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 174 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 174 PRO CG . Place: HD1 ,HD2 , , constructed for donor 1 175 PRO CD . Place: HA , , , constructed for donor 1 175 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 175 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 175 PRO CG . Place: HN , , , constructed for donor 1 176 GLU N . Place: HA , , , constructed for donor 1 176 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 176 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 176 GLU CG . Place: HN , , , constructed for donor 1 177 VAL N . Place: HA , , , constructed for donor 1 177 VAL CA . Place: HB , , , constructed for donor 1 177 VAL CB . Place: HN , , , constructed for donor 1 178 LEU N . Place: HA , , , constructed for donor 1 178 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 178 LEU CB . Place: HG , , , constructed for donor 1 178 LEU CG . Place: HN , , , constructed for donor 1 179 MET N . Place: HA , , , constructed for donor 1 179 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 179 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 179 MET CG . Place: HN , , , constructed for donor 1 180 TYR N . Place: HA , , , constructed for donor 1 180 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 180 TYR CB . Place: HD1 , , , constructed for donor 1 180 TYR CD1 . Place: HE1 , , , constructed for donor 1 180 TYR CE1 . Place: HD2 , , , constructed for donor 1 180 TYR CD2 . Place: HE2 , , , constructed for donor 1 180 TYR CE2 . Place: HN , , , constructed for donor 1 181 SER N . Place: HA , , , constructed for donor 1 181 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 181 SER CB . Place: HN , , , constructed for donor 1 182 LYS N . Place: HA , , , constructed for donor 1 182 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 182 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 182 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 182 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 182 LYS CE . Place: HN , , , constructed for donor 1 183 PHE N . Place: HA , , , constructed for donor 1 183 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 183 PHE CB . Place: HD1 , , , constructed for donor 1 183 PHE CD1 . Place: HD2 , , , constructed for donor 1 183 PHE CD2 . Place: HE1 , , , constructed for donor 1 183 PHE CE1 . Place: HE2 , , , constructed for donor 1 183 PHE CE2 . Place: HZ , , , constructed for donor 1 183 PHE CZ . Place: HN , , , constructed for donor 1 184 SER N . Place: HA , , , constructed for donor 1 184 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 184 SER CB . Place: HN , , , constructed for donor 1 185 SER N . Place: HA , , , constructed for donor 1 185 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 185 SER CB . Place: HN , , , constructed for donor 1 186 LYS N . Place: HA , , , constructed for donor 1 186 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 186 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 186 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 186 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 186 LYS CE . Place: HN , , , constructed for donor 1 187 SER N . Place: HA , , , constructed for donor 1 187 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 187 SER CB . Place: HN , , , constructed for donor 1 188 ASP N . Place: HA , , , constructed for donor 1 188 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 188 ASP CB . Place: HN , , , constructed for donor 1 189 ILE N . Place: HA , , , constructed for donor 1 189 ILE CA . Place: HB , , , constructed for donor 1 189 ILE CB . Place: HG11,HG12, , constructed for donor 1 189 ILE CG1 . Place: HN , , , constructed for donor 1 190 TRP N . Place: HA , , , constructed for donor 1 190 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 190 TRP CB . Place: HE3 , , , constructed for donor 1 190 TRP CE3 . Place: HD1 , , , constructed for donor 1 190 TRP CD1 . Place: HE1 , , , constructed for donor 1 190 TRP NE1 . Place: HZ2 , , , constructed for donor 1 190 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 190 TRP CZ3 . Place: HH2 , , , constructed for donor 1 190 TRP CH2 . Place: HN , , , constructed for donor 1 191 ALA N . Place: HA , , , constructed for donor 1 191 ALA CA . Place: HN , , , constructed for donor 1 192 PHE N . Place: HA , , , constructed for donor 1 192 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 192 PHE CB . Place: HD1 , , , constructed for donor 1 192 PHE CD1 . Place: HD2 , , , constructed for donor 1 192 PHE CD2 . Place: HE1 , , , constructed for donor 1 192 PHE CE1 . Place: HE2 , , , constructed for donor 1 192 PHE CE2 . Place: HZ , , , constructed for donor 1 192 PHE CZ . Place: HN , , , constructed for donor 1 193 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 193 GLY CA . Place: HN , , , constructed for donor 1 194 VAL N . Place: HA , , , constructed for donor 1 194 VAL CA . Place: HB , , , constructed for donor 1 194 VAL CB . Place: HN , , , constructed for donor 1 195 LEU N . Place: HA , , , constructed for donor 1 195 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 195 LEU CB . Place: HG , , , constructed for donor 1 195 LEU CG . Place: HN , , , constructed for donor 1 196 MET N . Place: HA , , , constructed for donor 1 196 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 196 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 196 MET CG . Place: HN , , , constructed for donor 1 197 TRP N . Place: HA , , , constructed for donor 1 197 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 197 TRP CB . Place: HE3 , , , constructed for donor 1 197 TRP CE3 . Place: HD1 , , , constructed for donor 1 197 TRP CD1 . Place: HE1 , , , constructed for donor 1 197 TRP NE1 . Place: HZ2 , , , constructed for donor 1 197 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 197 TRP CZ3 . Place: HH2 , , , constructed for donor 1 197 TRP CH2 . Place: HN , , , constructed for donor 1 198 GLU N . Place: HA , , , constructed for donor 1 198 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 198 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 198 GLU 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 TYR N . Place: HA , , , constructed for donor 1 200 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 200 TYR CB . Place: HD1 , , , constructed for donor 1 200 TYR CD1 . Place: HE1 , , , constructed for donor 1 200 TYR CE1 . Place: HD2 , , , constructed for donor 1 200 TYR CD2 . Place: HE2 , , , constructed for donor 1 200 TYR CE2 . Place: HN , , , constructed for donor 1 201 SER N . Place: HA , , , constructed for donor 1 201 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 201 SER CB . Place: HN , , , constructed for donor 1 202 LEU N . Place: HA , , , constructed for donor 1 202 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 202 LEU CB . Place: HG , , , constructed for donor 1 202 LEU CG . Place: HN , , , constructed for donor 1 203 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 203 GLY CA . Place: HN , , , constructed for donor 1 204 LYS N . Place: HA , , , constructed for donor 1 204 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 204 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 204 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 204 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 204 LYS CE . Place: HN , , , constructed for donor 1 205 MET N . Place: HA , , , constructed for donor 1 205 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 205 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 205 MET CG . Place: HD1 ,HD2 , , constructed for donor 1 206 PRO CD . Place: HA , , , constructed for donor 1 206 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 206 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 206 PRO CG . Place: HN , , , constructed for donor 1 207 TYR N . Place: HA , , , constructed for donor 1 207 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 207 TYR CB . Place: HD1 , , , constructed for donor 1 207 TYR CD1 . Place: HE1 , , , constructed for donor 1 207 TYR CE1 . Place: HD2 , , , constructed for donor 1 207 TYR CD2 . Place: HE2 , , , constructed for donor 1 207 TYR CE2 . Place: HN , , , constructed for donor 1 208 GLU N . Place: HA , , , constructed for donor 1 208 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 208 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 208 GLU CG . Place: HN , , , constructed for donor 1 209 ARG N . Place: HA , , , constructed for donor 1 209 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 209 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 209 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 209 ARG CD . Place: HE , , , constructed for donor 1 209 ARG NE . Place: HN , , , constructed for donor 1 210 PHE N . Place: HA , , , constructed for donor 1 210 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 210 PHE CB . Place: HD1 , , , constructed for donor 1 210 PHE CD1 . Place: HD2 , , , constructed for donor 1 210 PHE CD2 . Place: HE1 , , , constructed for donor 1 210 PHE CE1 . Place: HE2 , , , constructed for donor 1 210 PHE CE2 . Place: HZ , , , constructed for donor 1 210 PHE CZ . Place: HN , , , constructed for donor 1 211 THR N . Place: HA , , , constructed for donor 1 211 THR CA . Place: HB , , , constructed for donor 1 211 THR CB . Place: HN , , , constructed for donor 1 212 ASN N . Place: HA , , , constructed for donor 1 212 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 212 ASN CB . Place: HN , , , constructed for donor 1 213 SER N . Place: HA , , , constructed for donor 1 213 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 213 SER CB . Place: HN , , , constructed for donor 1 214 GLU N . Place: HA , , , constructed for donor 1 214 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 214 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 214 GLU CG . Place: HN , , , constructed for donor 1 215 THR N . Place: HA , , , constructed for donor 1 215 THR CA . Place: HB , , , constructed for donor 1 215 THR CB . Place: HN , , , constructed for donor 1 216 ALA N . Place: HA , , , constructed for donor 1 216 ALA CA . Place: HN , , , constructed for donor 1 217 GLU N . Place: HA , , , constructed for donor 1 217 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 217 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 217 GLU CG . Place: HN , , , constructed for donor 1 218 HIS N . Place: HA , , , constructed for donor 1 218 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 218 HIS CB . Place: HD2 , , , constructed for donor 1 218 HIS CD2 . Place: HD1 , , , constructed for donor 1 218 HIS ND1 . Place: HE1 , , , constructed for donor 1 218 HIS CE1 . Place: HN , , , constructed for donor 1 219 ILE N . Place: HA , , , constructed for donor 1 219 ILE CA . Place: HB , , , constructed for donor 1 219 ILE CB . Place: HG11,HG12, , constructed for donor 1 219 ILE CG1 . Place: HN , , , constructed for donor 1 220 ALA N . Place: HA , , , constructed for donor 1 220 ALA CA . Place: HN , , , constructed for donor 1 221 GLN N . Place: HA , , , constructed for donor 1 221 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 221 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 221 GLN CG . Place: HN , , , constructed for donor 1 222 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 222 GLY CA . Place: HN , , , constructed for donor 1 223 LEU N . Place: HA , , , constructed for donor 1 223 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 223 LEU CB . Place: HG , , , constructed for donor 1 223 LEU CG . Place: HN , , , constructed for donor 1 224 ARG N . Place: HA , , , constructed for donor 1 224 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 224 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 224 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 224 ARG CD . Place: HE , , , constructed for donor 1 224 ARG NE . Place: HN , , , constructed for donor 1 225 LEU N . Place: HA , , , constructed for donor 1 225 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 225 LEU CB . Place: HG , , , constructed for donor 1 225 LEU 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 ARG N . Place: HA , , , constructed for donor 1 227 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 227 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 227 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 227 ARG CD . Place: HE , , , constructed for donor 1 227 ARG NE . Place: HD1 ,HD2 , , constructed for donor 1 228 PRO CD . Place: HA , , , constructed for donor 1 228 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 228 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 228 PRO CG . Place: HN , , , constructed for donor 1 229 HIS N . Place: HA , , , constructed for donor 1 229 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 229 HIS CB . Place: HD2 , , , constructed for donor 1 229 HIS CD2 . Place: HD1 , , , constructed for donor 1 229 HIS ND1 . Place: HE1 , , , constructed for donor 1 229 HIS CE1 . Place: HN , , , constructed for donor 1 230 LEU N . Place: HA , , , constructed for donor 1 230 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 230 LEU CB . Place: HG , , , constructed for donor 1 230 LEU CG . Place: HN , , , constructed for donor 1 231 ALA N . Place: HA , , , constructed for donor 1 231 ALA CA . Place: HN , , , constructed for donor 1 232 SER N . Place: HA , , , constructed for donor 1 232 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 232 SER CB . Place: HN , , , constructed for donor 1 233 GLU N . Place: HA , , , constructed for donor 1 233 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 233 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 233 GLU CG . Place: HN , , , constructed for donor 1 234 LYS N . Place: HA , , , constructed for donor 1 234 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 234 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 234 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 234 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 234 LYS CE . Place: HN , , , constructed for donor 1 235 VAL N . Place: HA , , , constructed for donor 1 235 VAL CA . Place: HB , , , constructed for donor 1 235 VAL CB . Place: HN , , , constructed for donor 1 236 TYR N . Place: HA , , , constructed for donor 1 236 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 236 TYR CB . Place: HD1 , , , constructed for donor 1 236 TYR CD1 . Place: HE1 , , , constructed for donor 1 236 TYR CE1 . Place: HD2 , , , constructed for donor 1 236 TYR CD2 . Place: HE2 , , , constructed for donor 1 236 TYR CE2 . 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 ILE N . Place: HA , , , constructed for donor 1 238 ILE CA . Place: HB , , , constructed for donor 1 238 ILE CB . Place: HG11,HG12, , constructed for donor 1 238 ILE CG1 . Place: HN , , , constructed for donor 1 239 MET N . Place: HA , , , constructed for donor 1 239 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 239 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 239 MET CG . Place: HN , , , constructed for donor 1 240 TYR N . Place: HA , , , constructed for donor 1 240 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 240 TYR CB . Place: HD1 , , , constructed for donor 1 240 TYR CD1 . Place: HE1 , , , constructed for donor 1 240 TYR CE1 . Place: HD2 , , , constructed for donor 1 240 TYR CD2 . Place: HE2 , , , constructed for donor 1 240 TYR CE2 . Place: HN , , , constructed for donor 1 241 SER N . Place: HA , , , constructed for donor 1 241 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 241 SER CB . Place: HN , , , constructed for donor 1 242 CYS N . Place: HA , , , constructed for donor 1 242 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 242 CYS CB . Place: HN , , , constructed for donor 1 243 TRP N . Place: HA , , , constructed for donor 1 243 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 243 TRP CB . Place: HE3 , , , constructed for donor 1 243 TRP CE3 . Place: HD1 , , , constructed for donor 1 243 TRP CD1 . Place: HE1 , , , constructed for donor 1 243 TRP NE1 . Place: HZ2 , , , constructed for donor 1 243 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 243 TRP CZ3 . Place: HH2 , , , constructed for donor 1 243 TRP CH2 . Place: HN , , , constructed for donor 1 244 HIS N . Place: HA , , , constructed for donor 1 244 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 244 HIS CB . Place: HD2 , , , constructed for donor 1 244 HIS CD2 . Place: HD1 , , , constructed for donor 1 244 HIS ND1 . Place: HE1 , , , constructed for donor 1 244 HIS CE1 . Place: HN , , , constructed for donor 1 245 GLU N . Place: HA , , , constructed for donor 1 245 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 245 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 245 GLU CG . Place: HN , , , constructed for donor 1 246 LYS N . Place: HA , , , constructed for donor 1 246 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 246 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 246 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 246 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 246 LYS CE . Place: HN , , , constructed for donor 1 247 ALA N . Place: HA , , , constructed for donor 1 247 ALA CA . Place: HN , , , constructed for donor 1 248 ASP N . Place: HA , , , constructed for donor 1 248 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 248 ASP CB . Place: HN , , , constructed for donor 1 249 GLU N . Place: HA , , , constructed for donor 1 249 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 249 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 249 GLU CG . Place: HN , , , constructed for donor 1 250 ARG N . Place: HA , , , constructed for donor 1 250 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 250 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 250 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 250 ARG CD . Place: HE , , , constructed for donor 1 250 ARG NE . Place: HD1 ,HD2 , , constructed for donor 1 251 PRO CD . Place: HA , , , constructed for donor 1 251 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 251 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 251 PRO CG . Place: HN , , , constructed for donor 1 252 THR N . Place: HA , , , constructed for donor 1 252 THR CA . Place: HB , , , constructed for donor 1 252 THR CB . Place: HN , , , constructed for donor 1 253 PHE N . Place: HA , , , constructed for donor 1 253 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 253 PHE CB . Place: HD1 , , , constructed for donor 1 253 PHE CD1 . Place: HD2 , , , constructed for donor 1 253 PHE CD2 . Place: HE1 , , , constructed for donor 1 253 PHE CE1 . Place: HE2 , , , constructed for donor 1 253 PHE CE2 . Place: HZ , , , constructed for donor 1 253 PHE CZ . Place: HN , , , constructed for donor 1 254 LYS N . Place: HA , , , constructed for donor 1 254 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 254 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 254 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 254 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 254 LYS CE . Place: HN , , , constructed for donor 1 255 ILE N . Place: HA , , , constructed for donor 1 255 ILE CA . Place: HB , , , constructed for donor 1 255 ILE CB . Place: HG11,HG12, , constructed for donor 1 255 ILE CG1 . Place: HN , , , constructed for donor 1 256 LEU N . Place: HA , , , constructed for donor 1 256 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 256 LEU CB . Place: HG , , , constructed for donor 1 256 LEU CG . Place: HN , , , constructed for donor 1 257 LEU N . Place: HA , , , constructed for donor 1 257 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 257 LEU CB . Place: HG , , , constructed for donor 1 257 LEU CG . 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 ASN N . Place: HA , , , constructed for donor 1 259 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 259 ASN CB . Place: HN , , , constructed for donor 1 260 ILE N . Place: HA , , , constructed for donor 1 260 ILE CA . Place: HB , , , constructed for donor 1 260 ILE CB . Place: HG11,HG12, , constructed for donor 1 260 ILE CG1 . Place: HN , , , constructed for donor 1 261 LEU N . Place: HA , , , constructed for donor 1 261 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 261 LEU CB . Place: HG , , , constructed for donor 1 261 LEU CG . Place: HN , , , constructed for donor 1 262 ASP N . Place: HA , , , constructed for donor 1 262 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 262 ASP CB . Place: HN , , , constructed for donor 1 263 VAL N . Place: HA , , , constructed for donor 1 263 VAL CA . Place: HB , , , constructed for donor 1 263 VAL CB . Place: HN , , , constructed for donor 1 264 MET N . Place: HA , , , constructed for donor 1 264 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 264 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 264 MET 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 GLU N . Place: HA , , , constructed for donor 1 266 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 266 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 266 GLU CG . Place: HN , , , constructed for donor 1 267 GLU N . Place: HA , , , constructed for donor 1 267 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 267 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 267 GLU CG . Place: H3 , , , constructed for donor 2 1 B43 C23 . Place: H4 , , , constructed for donor 2 1 B43 C17 . Place: H5 ,H6 , , constructed for donor 2 1 B43 C21 . Place: H7 ,H8 , , constructed for donor 2 1 B43 C20 . Place: H9 ,H10 , , constructed for donor 2 1 B43 C19 . Place: H11 ,H12 , , constructed for donor 2 1 B43 C18 . Place: H13 , , , constructed for donor 2 1 B43 C16 . Place: H14 , , , constructed for donor 2 1 B43 C15 . Place: H15 , , , constructed for donor 2 1 B43 C14 . Place: H16 , , , constructed for donor 2 1 B43 C6 . Place: H17 , , , constructed for donor 2 1 B43 C5 . Place: H18 , , , constructed for donor 2 1 B43 C13 . Place: H19 , , , constructed for donor 2 1 B43 C12 . Place: H20 , , , constructed for donor 2 1 B43 C11 . Place: H21 , , , constructed for donor 2 1 B43 C10 . Place: H22 , , , constructed for donor 2 1 B43 C9 . NBONDX: 243 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 1 TYR OH . NBONDX: 219 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 3 SER OG . NBONDX: 1416 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 6 ILE CG2 . NBONDX: 1455 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 6 ILE CD1 . NBONDX: 411 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 9 LYS NZ . NBONDX: 1563 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 11 LEU CD1 . NBONDX: 1512 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 11 LEU CD2 . NBONDX: 287 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 12 THR OG1 . NBONDX: 792 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 12 THR CG2 . NBONDX: 822 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 14 LEU CD1 . NBONDX: 738 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 14 LEU CD2 . NBONDX: 747 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 15 LYS NZ . NBONDX: 1365 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 17 LEU CD1 . NBONDX: 1137 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 17 LEU CD2 . NBONDX: 244 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 19 THR OG1 . NBONDX: 651 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 19 THR CG2 . NBONDX: 520 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 21 GLN NE2 . NBONDX: 1062 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 24 VAL CG1 . NBONDX: 939 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 24 VAL CG2 . NBONDX: 1611 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 25 VAL CG1 . NBONDX: 1509 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 25 VAL CG2 . NBONDX: 873 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 26 LYS NZ . NBONDX: 324 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 27 TYR OH . NBONDX: 762 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 29 LYS NZ . NBONDX: 386 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 31 ARG NH1 . NBONDX: 454 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 31 ARG NH2 . NBONDX: 230 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 33 GLN NE2 . NBONDX: 138 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 34 TYR OH . NBONDX: 1566 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 36 VAL CG1 . NBONDX: 1737 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 36 VAL CG2 . NBONDX: 1860 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 37 ALA CB . NBONDX: 1824 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 38 ILE CG2 . NBONDX: 1758 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 38 ILE CD1 . NBONDX: 1746 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 39 LYS NZ . NBONDX: 1470 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 40 MET CE . NBONDX: 1494 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 41 ILE CG2 . NBONDX: 1695 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 41 ILE CD1 . NBONDX: 696 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 42 LYS NZ . NBONDX: 405 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 45 SER OG . NBONDX: 1620 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 46 MET CE . NBONDX: 271 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 47 SER OG . NBONDX: 1170 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 52 ILE CG2 . NBONDX: 1206 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 52 ILE CD1 . NBONDX: 1575 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 55 ALA CB . NBONDX: 738 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 56 LYS NZ . NBONDX: 1032 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 57 VAL CG1 . NBONDX: 912 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 57 VAL CG2 . NBONDX: 1755 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 58 MET CE . NBONDX: 1161 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 59 MET CE . NBONDX: 488 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 60 ASN ND2 . NBONDX: 1455 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 61 LEU CD1 . NBONDX: 1257 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 61 LEU CD2 . NBONDX: 272 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 62 SER OG . NBONDX: 1089 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 65 LYS NZ . NBONDX: 1584 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 66 LEU CD1 . NBONDX: 1785 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 66 LEU CD2 . NBONDX: 1779 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 67 VAL CG1 . NBONDX: 1809 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 67 VAL CG2 . NBONDX: 670 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 68 GLN NE2 . NBONDX: 1959 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 69 LEU CD1 . NBONDX: 1773 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 69 LEU CD2 . NBONDX: 402 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 70 TYR OH . NBONDX: 1899 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 72 VAL CG1 . NBONDX: 1731 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 72 VAL CG2 . NBONDX: 559 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 73 CYS SG . NBONDX: 460 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 74 THR OG1 . NBONDX: 1362 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 74 THR CG2 . NBONDX: 729 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 75 LYS NZ . NBONDX: 548 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 76 GLN NE2 . NBONDX: 412 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 77 ARG NH1 . NBONDX: 486 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 77 ARG NH2 . NBONDX: 1443 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 79 ILE CG2 . NBONDX: 1710 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 79 ILE CD1 . NBONDX: 2049 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 81 ILE CG2 . NBONDX: 2031 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 81 ILE CD1 . NBONDX: 1896 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 82 ILE CG2 . NBONDX: 1998 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 82 ILE CD1 . NBONDX: 653 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 83 THR OG1 . NBONDX: 1968 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 83 THR CG2 . NBONDX: 383 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 85 TYR OH . NBONDX: 1569 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 86 MET CE . NBONDX: 1050 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 87 ALA CB . NBONDX: 656 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 88 ASN ND2 . NBONDX: 453 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 90 CYS SG . NBONDX: 1770 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 91 LEU CD1 . NBONDX: 1914 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 91 LEU CD2 . NBONDX: 1302 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 92 LEU CD1 . NBONDX: 1158 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 92 LEU CD2 . NBONDX: 662 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 93 ASN ND2 . NBONDX: 413 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 94 TYR OH . NBONDX: 1722 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 95 LEU CD1 . NBONDX: 1728 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 95 LEU CD2 . NBONDX: 578 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 96 ARG NH1 . NBONDX: 694 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 96 ARG NH2 . NBONDX: 747 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 98 MET CE . NBONDX: 404 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 99 ARG NH1 . NBONDX: 448 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 99 ARG NH2 . NBONDX: 252 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 101 ARG NH1 . NBONDX: 188 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 101 ARG NH2 . NBONDX: 316 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 103 GLN NE2 . NBONDX: 311 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 104 THR OG1 . NBONDX: 1032 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 104 THR CG2 . NBONDX: 350 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 105 GLN NE2 . NBONDX: 666 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 106 GLN NE2 . NBONDX: 1401 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 107 LEU CD1 . NBONDX: 1539 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 107 LEU CD2 . NBONDX: 1677 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 108 LEU CD1 . NBONDX: 1386 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 108 LEU CD2 . NBONDX: 1698 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 110 MET CE . NBONDX: 646 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 111 CYS SG . NBONDX: 1020 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 112 LYS NZ . NBONDX: 2061 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 114 VAL CG1 . NBONDX: 2025 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 114 VAL CG2 . NBONDX: 572 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 115 CYS SG . NBONDX: 1839 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 117 ALA CB . NBONDX: 1941 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 118 MET CE . NBONDX: 349 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 120 TYR OH . NBONDX: 1860 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 121 LEU CD1 . NBONDX: 1704 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 121 LEU CD2 . NBONDX: 316 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 123 SER OG . NBONDX: 669 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 124 LYS NZ . NBONDX: 414 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 125 GLN NE2 . NBONDX: 1218 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 127 LEU CD1 . NBONDX: 1305 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 127 LEU CD2 . NBONDX: 740 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 129 ARG NH1 . NBONDX: 596 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 129 ARG NH2 . NBONDX: 2037 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 131 LEU CD1 . NBONDX: 2058 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 131 LEU CD2 . NBONDX: 1707 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 132 ALA CB . NBONDX: 1788 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 133 ALA CB . NBONDX: 1002 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 134 ARG NH1 . NBONDX: 988 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 134 ARG NH2 . NBONDX: 1084 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 135 ASN ND2 . NBONDX: 688 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 136 CYS SG . NBONDX: 1932 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 137 LEU CD1 . NBONDX: 1800 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 137 LEU CD2 . NBONDX: 1548 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 138 VAL CG1 . NBONDX: 1752 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 138 VAL CG2 . NBONDX: 754 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 139 ASN ND2 . NBONDX: 276 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 141 GLN NE2 . NBONDX: 1380 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 143 VAL CG1 . NBONDX: 1128 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 143 VAL CG2 . NBONDX: 2091 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 144 VAL CG1 . NBONDX: 1950 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 144 VAL CG2 . NBONDX: 1365 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 145 LYS NZ . NBONDX: 2157 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 146 VAL CG1 . NBONDX: 2142 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 146 VAL CG2 . NBONDX: 683 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 147 SER OG . NBONDX: 1887 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 151 LEU CD1 . NBONDX: 1974 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 151 LEU CD2 . NBONDX: 515 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 152 SER OG . NBONDX: 830 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 153 ARG NH1 . NBONDX: 988 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 153 ARG NH2 . NBONDX: 424 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 154 TYR OH . NBONDX: 1305 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 155 VAL CG1 . NBONDX: 1548 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 155 VAL CG2 . NBONDX: 912 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 156 LEU CD1 . NBONDX: 837 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 156 LEU CD2 . NBONDX: 538 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 160 TYR OH . NBONDX: 345 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 161 THR OG1 . NBONDX: 933 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 161 THR CG2 . NBONDX: 271 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 162 SER OG . NBONDX: 352 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 163 SER OG . NBONDX: 654 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 164 VAL CG1 . NBONDX: 645 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 164 VAL CG2 . NBONDX: 209 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 166 SER OG . NBONDX: 567 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 167 LYS NZ . NBONDX: 1443 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 170 VAL CG1 . NBONDX: 1395 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 170 VAL CG2 . NBONDX: 806 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 171 ARG NH1 . NBONDX: 712 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 171 ARG NH2 . NBONDX: 597 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 173 SER OG . NBONDX: 1500 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 177 VAL CG1 . NBONDX: 1491 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 177 VAL CG2 . NBONDX: 1524 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 178 LEU CD1 . NBONDX: 1641 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 178 LEU CD2 . NBONDX: 927 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 179 MET CE . NBONDX: 157 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 180 TYR OH . NBONDX: 292 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 181 SER OG . NBONDX: 750 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 182 LYS NZ . NBONDX: 445 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 184 SER OG . NBONDX: 430 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 185 SER OG . NBONDX: 1149 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 186 LYS NZ . NBONDX: 541 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 187 SER OG . NBONDX: 1764 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 189 ILE CG2 . NBONDX: 1782 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 189 ILE CD1 . NBONDX: 2106 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 191 ALA CB . NBONDX: 2037 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 194 VAL CG1 . NBONDX: 2046 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 194 VAL CG2 . NBONDX: 2160 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 195 LEU CD1 . NBONDX: 2223 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 195 LEU CD2 . NBONDX: 2022 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 196 MET CE . NBONDX: 2016 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 199 ILE CG2 . NBONDX: 2172 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 199 ILE CD1 . NBONDX: 577 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 200 TYR OH . NBONDX: 529 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 201 SER OG . NBONDX: 1248 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 202 LEU CD1 . NBONDX: 1524 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 202 LEU CD2 . NBONDX: 1083 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 204 LYS NZ . NBONDX: 1125 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 205 MET CE . NBONDX: 635 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 207 TYR OH . NBONDX: 224 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 209 ARG NH1 . NBONDX: 218 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 209 ARG NH2 . NBONDX: 233 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 211 THR OG1 . NBONDX: 612 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 211 THR CG2 . NBONDX: 808 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 212 ASN ND2 . NBONDX: 231 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 213 SER OG . NBONDX: 445 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 215 THR OG1 . NBONDX: 1629 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 215 THR CG2 . NBONDX: 1347 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 216 ALA CB . NBONDX: 1572 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 219 ILE CG2 . NBONDX: 1728 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 219 ILE CD1 . NBONDX: 975 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 220 ALA CB . NBONDX: 324 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 221 GLN NE2 . NBONDX: 708 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 223 LEU CD1 . NBONDX: 669 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 223 LEU CD2 . NBONDX: 926 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 224 ARG NH1 . NBONDX: 920 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 224 ARG NH2 . NBONDX: 1974 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 225 LEU CD1 . NBONDX: 1803 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 225 LEU CD2 . NBONDX: 265 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 226 TYR OH . NBONDX: 420 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 227 ARG NH1 . NBONDX: 458 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 227 ARG NH2 . NBONDX: 1275 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 230 LEU CD1 . NBONDX: 1002 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 230 LEU CD2 . NBONDX: 1452 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 231 ALA CB . NBONDX: 399 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 232 SER OG . NBONDX: 576 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 234 LYS NZ . NBONDX: 1803 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 235 VAL CG1 . NBONDX: 1641 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 235 VAL CG2 . NBONDX: 395 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 236 TYR OH . NBONDX: 291 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 237 THR OG1 . NBONDX: 996 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 237 THR CG2 . NBONDX: 1821 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 238 ILE CG2 . NBONDX: 1581 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 238 ILE CD1 . NBONDX: 1926 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 239 MET CE . NBONDX: 339 atom and 0 group interactions within 12.00 A. Spin: HH , , , constructed for donor 1 240 TYR OH . NBONDX: 518 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 241 SER OG . NBONDX: 682 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 242 CYS SG . NBONDX: 366 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 246 LYS NZ . NBONDX: 1269 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 247 ALA CB . NBONDX: 1146 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 250 ARG NH1 . NBONDX: 1128 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 250 ARG NH2 . NBONDX: 352 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 252 THR OG1 . NBONDX: 1053 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 252 THR CG2 . NBONDX: 594 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 254 LYS NZ . NBONDX: 1035 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 255 ILE CG2 . NBONDX: 819 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 255 ILE CD1 . NBONDX: 1950 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 256 LEU CD1 . NBONDX: 1905 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 256 LEU CD2 . NBONDX: 1419 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 257 LEU CD1 . NBONDX: 1302 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 257 LEU CD2 . NBONDX: 268 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 258 SER OG . NBONDX: 844 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 259 ASN ND2 . NBONDX: 1734 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 260 ILE CG2 . NBONDX: 1998 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 260 ILE CD1 . NBONDX: 1014 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 261 LEU CD1 . NBONDX: 1017 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 261 LEU CD2 . NBONDX: 1368 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 263 VAL CG1 . NBONDX: 1350 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 263 VAL CG2 . NBONDX: 1467 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 264 MET CE . NBONDX: 1314 atom and 0 group interactions within 12.00 A. Spin: H1 ,H2 , , constructed for donor 2 1 B43 N1 . CHARMM> CHARMM> scalar MOVE set 1 sele .not. hydrogen end SELRPN> 2221 atoms have been selected out of 4398 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 1018953 atom pairs and 24028 atom exclusions. There are 0 group pairs and 2642 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 762952 ATOM PAIRS WERE FOUND FOR ATOM LIST 51014 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 -30585.17900 0.00000 771.93420 0.00000 MINI INTERN> 0.25854 143.14556 0.00000 331.26871 0.00000 MINI EXTERN> 6061.83792 -37121.68972 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 10 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 762913 ATOM PAIRS WERE FOUND FOR ATOM LIST 51015 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 14 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 762831 ATOM PAIRS WERE FOUND FOR ATOM LIST 51033 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 29 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 762729 ATOM PAIRS WERE FOUND FOR ATOM LIST 51009 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 38 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 762705 ATOM PAIRS WERE FOUND FOR ATOM LIST 51005 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> 61 -37695.11474 7109.93573 0.05939 0.00704 ABNR INTERN> 10.27434 211.56260 0.00000 297.64730 23.78957 ABNR EXTERN> -966.32460 -37272.06395 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ELSE Skip commands until next ENDIF CHARMM> CHARMM> coor copy comp sele all end SELRPN> 4398 atoms have been selected out of 4398 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "2" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "3" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "4" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "5" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "5" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "77" Parameter: I1 <- "77" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "5" Parameter: II -> "5" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 228 from a total of 762705 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 1 -196.75570 -37498.35903 0.16685 INTE EXTERN> -0.17487 -196.58084 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-196.58084" Parameter: ENE1 <- "-196.58084" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "5" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "78" Parameter: I2 <- "78" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "5" Parameter: II -> "5" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 189 from a total of 762705 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 2 -182.50615 -14.24956 0.15729 INTE EXTERN> 0.06007 -182.56622 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-182.566215" Parameter: ENE2 <- "-182.566215" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-196.58084" Parameter: ENE2 -> "-182.566215" Comparing "-196.58084" and "-182.566215". 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 -> "5" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "6" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "7" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "7" SELRPN> 12 atoms have been selected out of 4398 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 -> "7" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "108" Parameter: I1 <- "108" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "7" Parameter: II -> "7" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 151 from a total of 762705 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 3 -166.66373 -15.84242 0.23088 INTE EXTERN> -0.20614 -166.45759 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-166.457593" Parameter: ENE1 <- "-166.457593" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "7" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "109" Parameter: I2 <- "109" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "7" Parameter: II -> "7" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 131 from a total of 762705 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 4 -126.40944 -40.25429 0.17068 INTE EXTERN> -0.31599 -126.09345 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-126.093453" Parameter: ENE2 <- "-126.093453" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-166.457593" Parameter: ENE2 -> "-126.093453" Comparing "-166.457593" and "-126.093453". 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 -> "7" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "8" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "9" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "10" and "268". 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 4398 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 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "156" Parameter: I1 <- "156" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "10" Parameter: II -> "10" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 141 from a total of 762705 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 5 -130.78703 4.37759 0.14585 INTE EXTERN> -0.12571 -130.66132 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-130.661324" Parameter: ENE1 <- "-130.661324" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "10" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "157" Parameter: I2 <- "157" 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 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 154 from a total of 762705 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 6 -174.30803 43.52099 0.20728 INTE EXTERN> 1.22115 -175.52918 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-175.52918" Parameter: ENE2 <- "-175.52918" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-130.661324" Parameter: ENE2 -> "-175.52918" Comparing "-130.661324" and "-175.52918". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "156" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -22.846000 XMAX = -22.846000 XAVE = -22.846000 YMIN = -13.544000 YMAX = -13.544000 YAVE = -13.544000 ZMIN = -11.338000 ZMAX = -11.338000 ZAVE = -11.338000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "-22.846" Parameter: X1 <- "-22.846" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "-13.544" Parameter: Y1 <- "-13.544" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "-11.338" Parameter: Z1 <- "-11.338" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "157" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -24.222000 XMAX = -24.222000 XAVE = -24.222000 YMIN = -11.926000 YMAX = -11.926000 YAVE = -11.926000 ZMIN = -10.735000 ZMAX = -10.735000 ZAVE = -10.735000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "-24.222" Parameter: X2 <- "-24.222" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "-11.926" Parameter: Y2 <- "-11.926" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "-10.735" Parameter: Z2 <- "-10.735" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "-24.222" Parameter: I1 -> "156" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "-11.926" Parameter: I1 -> "156" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "-10.735" Parameter: I1 -> "156" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "-22.846" Parameter: I2 -> "157" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "-13.544" Parameter: I2 -> "157" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "-11.338" Parameter: I2 -> "157" SELRPN> 1 atoms have been selected out of 4398 CHARMM> CHARMM> 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "11" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "12" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "13" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "14" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "15" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "16" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "16" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "265" Parameter: I1 <- "265" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "16" Parameter: II -> "16" UPDECI: Nonbond update at step 6 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 762758 ATOM PAIRS WERE FOUND FOR ATOM LIST 51002 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 130 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 7 -96.02850 -78.27952 0.08907 INTE EXTERN> -0.38077 -95.64774 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-95.6477357" Parameter: ENE1 <- "-95.6477357" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "16" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "266" Parameter: I2 <- "266" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "16" Parameter: II -> "16" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 126 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 8 -88.76240 -7.26610 0.08500 INTE EXTERN> -0.16645 -88.59595 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-88.5959538" Parameter: ENE2 <- "-88.5959538" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-95.6477357" Parameter: ENE2 -> "-88.5959538" Comparing "-95.6477357" and "-88.5959538". 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 -> "16" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "17" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "18" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "19" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "20" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "21" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "22" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "23" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "24" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "25" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "26" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "27" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "28" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "29" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "30" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "31" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "32" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "33" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "34" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "35" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "35" SELRPN> 12 atoms have been selected out of 4398 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 -> "35" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "565" Parameter: I1 <- "565" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "35" Parameter: II -> "35" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 179 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 9 -211.27359 122.51119 0.29033 INTE EXTERN> 1.36544 -212.63903 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-212.639031" Parameter: ENE1 <- "-212.639031" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "35" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "566" Parameter: I2 <- "566" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "35" Parameter: II -> "35" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 167 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 10 -143.68941 -67.58418 0.17098 INTE EXTERN> -0.32016 -143.36925 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-143.369251" Parameter: ENE2 <- "-143.369251" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-212.639031" Parameter: ENE2 -> "-143.369251" Comparing "-212.639031" and "-143.369251". 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 -> "35" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "36" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "37" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "38" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "38" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "38" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "39" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "40" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "41" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "42" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "43" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "43" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "705" Parameter: I1 <- "705" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "43" Parameter: II -> "43" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 133 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 11 -117.79888 -25.89053 0.17451 INTE EXTERN> 1.55312 -119.35200 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-119.351999" Parameter: ENE1 <- "-119.351999" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "43" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "706" Parameter: I2 <- "706" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "43" Parameter: II -> "43" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 155 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 12 -116.30600 -1.49287 0.25660 INTE EXTERN> 3.48889 -119.79489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-119.794895" Parameter: ENE2 <- "-119.794895" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-119.351999" Parameter: ENE2 -> "-119.794895" Comparing "-119.351999" and "-119.794895". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "705" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -7.618000 XMAX = -7.618000 XAVE = -7.618000 YMIN = -1.700000 YMAX = -1.700000 YAVE = -1.700000 ZMIN = -0.261000 ZMAX = -0.261000 ZAVE = -0.261000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "-7.618" Parameter: X1 <- "-7.618" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "-1.7" Parameter: Y1 <- "-1.7" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "-0.261" Parameter: Z1 <- "-0.261" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "706" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -7.857000 XMAX = -7.857000 XAVE = -7.857000 YMIN = -2.102000 YMAX = -2.102000 YAVE = -2.102000 ZMIN = -2.412000 ZMAX = -2.412000 ZAVE = -2.412000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "-7.857" Parameter: X2 <- "-7.857" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "-2.102" Parameter: Y2 <- "-2.102" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "-2.412" Parameter: Z2 <- "-2.412" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "-7.857" Parameter: I1 -> "705" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "-2.102" Parameter: I1 -> "705" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "-2.412" Parameter: I1 -> "705" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "-7.618" Parameter: I2 -> "706" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "-1.7" Parameter: I2 -> "706" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "-0.261" Parameter: I2 -> "706" SELRPN> 1 atoms have been selected out of 4398 CHARMM> CHARMM> endif CHARMM> 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "44" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "45" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "46" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "47" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "48" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "48" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "766" Parameter: I1 <- "766" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "48" Parameter: II -> "48" UPDECI: Nonbond update at step 12 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 762758 ATOM PAIRS WERE FOUND FOR ATOM LIST 51002 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 193 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 13 -175.91098 59.60497 0.18733 INTE EXTERN> 2.92840 -178.83938 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-178.839383" Parameter: ENE1 <- "-178.839383" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "48" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "767" Parameter: I2 <- "767" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "48" Parameter: II -> "48" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 207 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 14 -166.24589 -9.66509 0.13893 INTE EXTERN> -0.47694 -165.76895 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-165.768951" Parameter: ENE2 <- "-165.768951" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-178.839383" Parameter: ENE2 -> "-165.768951" Comparing "-178.839383" and "-165.768951". 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 -> "48" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "49" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "49" SELRPN> 12 atoms have been selected out of 4398 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 -> "49" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "778" Parameter: I1 <- "778" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "49" Parameter: II -> "49" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 143 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 15 -86.71276 -79.53314 0.09647 INTE EXTERN> -0.01659 -86.69617 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-86.6961689" Parameter: ENE1 <- "-86.6961689" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "49" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "779" Parameter: I2 <- "779" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "49" Parameter: II -> "49" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 99 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 16 -56.35850 -30.35425 0.07431 INTE EXTERN> -0.02457 -56.33393 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-56.333934" Parameter: ENE2 <- "-56.333934" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-86.6961689" Parameter: ENE2 -> "-56.333934" Comparing "-86.6961689" and "-56.333934". 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 -> "49" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "50" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "50" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "793" Parameter: I1 <- "793" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "50" Parameter: II -> "50" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 129 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 17 -90.98138 34.62288 0.11152 INTE EXTERN> -0.31813 -90.66325 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-90.6632479" Parameter: ENE1 <- "-90.6632479" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "50" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "794" Parameter: I2 <- "794" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "50" Parameter: II -> "50" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 113 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 18 -96.96789 5.98651 0.19055 INTE EXTERN> 0.84105 -97.80894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-97.8089364" Parameter: ENE2 <- "-97.8089364" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-90.6632479" Parameter: ENE2 -> "-97.8089364" Comparing "-90.6632479" and "-97.8089364". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "793" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -17.772000 XMAX = -17.772000 XAVE = -17.772000 YMIN = 10.145000 YMAX = 10.145000 YAVE = 10.145000 ZMIN = 6.120000 ZMAX = 6.120000 ZAVE = 6.120000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "-17.772" Parameter: X1 <- "-17.772" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "10.145" Parameter: Y1 <- "10.145" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "6.12" Parameter: Z1 <- "6.12" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "794" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -16.000000 XMAX = -16.000000 XAVE = -16.000000 YMIN = 9.101000 YMAX = 9.101000 YAVE = 9.101000 ZMIN = 6.882000 ZMAX = 6.882000 ZAVE = 6.882000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "-16" Parameter: X2 <- "-16" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "9.101" Parameter: Y2 <- "9.101" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "6.882" Parameter: Z2 <- "6.882" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "-16" Parameter: I1 -> "793" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "9.101" Parameter: I1 -> "793" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "6.882" Parameter: I1 -> "793" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "-17.772" Parameter: I2 -> "794" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "10.145" Parameter: I2 -> "794" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "6.12" Parameter: I2 -> "794" SELRPN> 1 atoms have been selected out of 4398 CHARMM> CHARMM> endif CHARMM> 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "51" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "52" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "53" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "53" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "847" Parameter: I1 <- "847" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "53" Parameter: II -> "53" UPDECI: Nonbond update at step 18 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 762758 ATOM PAIRS WERE FOUND FOR ATOM LIST 51002 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 118 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 19 -122.58088 25.61299 0.23594 INTE EXTERN> -0.32207 -122.25881 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-122.25881" Parameter: ENE1 <- "-122.25881" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "53" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "848" Parameter: I2 <- "848" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "53" Parameter: II -> "53" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 109 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 20 -84.03677 -38.54410 0.11267 INTE EXTERN> -0.16510 -83.87168 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-83.871677" Parameter: ENE2 <- "-83.871677" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-122.25881" Parameter: ENE2 -> "-83.871677" Comparing "-122.25881" and "-83.871677". 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 -> "53" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "54" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "54" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "862" Parameter: I1 <- "862" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "54" Parameter: II -> "54" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 200 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 21 -161.38497 77.34819 0.16623 INTE EXTERN> -0.33556 -161.04941 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-161.049408" Parameter: ENE1 <- "-161.049408" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "54" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "863" Parameter: I2 <- "863" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "54" Parameter: II -> "54" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 237 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 22 -213.59287 52.20790 0.29273 INTE EXTERN> -0.10733 -213.48554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-213.485535" Parameter: ENE2 <- "-213.485535" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-161.049408" Parameter: ENE2 -> "-213.485535" Comparing "-161.049408" and "-213.485535". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "862" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -24.919000 XMAX = -24.919000 XAVE = -24.919000 YMIN = 9.527000 YMAX = 9.527000 YAVE = 9.527000 ZMIN = 1.679000 ZMAX = 1.679000 ZAVE = 1.679000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "-24.919" Parameter: X1 <- "-24.919" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "9.527" Parameter: Y1 <- "9.527" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "1.679" Parameter: Z1 <- "1.679" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "863" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -25.083000 XMAX = -25.083000 XAVE = -25.083000 YMIN = 10.621000 YMAX = 10.621000 YAVE = 10.621000 ZMIN = -0.211000 ZMAX = -0.211000 ZAVE = -0.211000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "-25.083" Parameter: X2 <- "-25.083" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "10.621" Parameter: Y2 <- "10.621" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "-0.211" Parameter: Z2 <- "-0.211" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "-25.083" Parameter: I1 -> "862" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "10.621" Parameter: I1 -> "862" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "-0.211" Parameter: I1 -> "862" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "-24.919" Parameter: I2 -> "863" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "9.527" Parameter: I2 -> "863" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "1.679" Parameter: I2 -> "863" SELRPN> 1 atoms have been selected out of 4398 CHARMM> CHARMM> endif CHARMM> 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "55" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "56" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "57" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "58" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "59" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "60" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "61" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "62" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "63" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "64" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "64" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "1020" Parameter: I1 <- "1020" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "64" Parameter: II -> "64" UPDECI: Nonbond update at step 22 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 762758 ATOM PAIRS WERE FOUND FOR ATOM LIST 51002 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 136 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 23 -94.74418 -118.84868 0.09209 INTE EXTERN> -0.19860 -94.54558 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-94.5455797" Parameter: ENE1 <- "-94.5455797" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "64" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "1021" Parameter: I2 <- "1021" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "64" Parameter: II -> "64" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 134 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 24 -89.00079 -5.74339 0.09383 INTE EXTERN> -0.07185 -88.92894 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-88.9289421" Parameter: ENE2 <- "-88.9289421" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-94.5455797" Parameter: ENE2 -> "-88.9289421" Comparing "-94.5455797" and "-88.9289421". 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 -> "64" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "65" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "66" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "67" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "68" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "68" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "68" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "69" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "70" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "71" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "72" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "73" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "74" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "75" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "76" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "77" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "78" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "79" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "80" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "81" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "82" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "83" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "84" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "84" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "1365" Parameter: I1 <- "1365" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "84" Parameter: II -> "84" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 264 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 25 -209.65184 120.65106 0.21009 INTE EXTERN> -0.36509 -209.28676 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-209.286758" Parameter: ENE1 <- "-209.286758" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "84" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "1366" Parameter: I2 <- "1366" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "84" Parameter: II -> "84" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 237 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 26 -198.41007 -11.24177 0.22132 INTE EXTERN> 0.88908 -199.29915 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-199.299148" Parameter: ENE2 <- "-199.299148" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-209.286758" Parameter: ENE2 -> "-199.299148" Comparing "-209.286758" and "-199.299148". 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 -> "84" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "85" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "86" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "87" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "88" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "89" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "89" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "89" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "90" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "91" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "92" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "93" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "94" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "95" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "96" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "97" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "97" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "1576" Parameter: I1 <- "1576" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "97" Parameter: II -> "97" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 185 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 27 -165.90271 -32.50735 0.15901 INTE EXTERN> -0.36344 -165.53927 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-165.539273" Parameter: ENE1 <- "-165.539273" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "97" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "1577" Parameter: I2 <- "1577" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "97" Parameter: II -> "97" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 156 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 28 -125.98780 -39.91491 0.14181 INTE EXTERN> -0.19771 -125.79009 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-125.790094" Parameter: ENE2 <- "-125.790094" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-165.539273" Parameter: ENE2 -> "-125.790094" Comparing "-165.539273" and "-125.790094". 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 -> "97" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "98" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "99" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "100" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "101" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "102" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "103" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "104" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "105" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "106" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "107" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "108" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "109" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "109" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "1796" Parameter: I1 <- "1796" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "109" Parameter: II -> "109" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 214 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 29 -122.76463 -3.22317 0.10337 INTE EXTERN> -0.10850 -122.65613 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-122.656134" Parameter: ENE1 <- "-122.656134" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "109" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "1797" Parameter: I2 <- "1797" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "109" Parameter: II -> "109" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 209 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 30 -121.06441 -1.70022 0.12353 INTE EXTERN> -0.24246 -120.82195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-120.821949" Parameter: ENE2 <- "-120.821949" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-122.656134" Parameter: ENE2 -> "-120.821949" Comparing "-122.656134" and "-120.821949". 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 -> "109" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "110" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "111" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "112" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "112" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "112" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "113" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "113" SELRPN> 12 atoms have been selected out of 4398 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 -> "113" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "1858" Parameter: I1 <- "1858" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "113" Parameter: II -> "113" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 279 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 31 -219.72126 98.65686 0.22923 INTE EXTERN> 0.35057 -220.07183 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-220.071833" Parameter: ENE1 <- "-220.071833" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "113" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "1859" Parameter: I2 <- "1859" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "113" Parameter: II -> "113" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 292 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 32 -198.42869 -21.29257 0.13594 INTE EXTERN> 0.46441 -198.89311 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-198.893106" Parameter: ENE2 <- "-198.893106" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-220.071833" Parameter: ENE2 -> "-198.893106" Comparing "-220.071833" and "-198.893106". 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 -> "113" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "114" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "115" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "116" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "116" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "1900" Parameter: I1 <- "1900" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "116" Parameter: II -> "116" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 225 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 33 -213.25228 14.82358 0.21351 INTE EXTERN> 1.31227 -214.56455 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-214.564547" Parameter: ENE1 <- "-214.564547" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "116" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "1901" Parameter: I2 <- "1901" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "116" Parameter: II -> "116" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 211 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 34 -190.95975 -22.29253 0.28666 INTE EXTERN> -0.57037 -190.38937 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-190.389375" Parameter: ENE2 <- "-190.389375" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-214.564547" Parameter: ENE2 -> "-190.389375" Comparing "-214.564547" and "-190.389375". 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 -> "116" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "117" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "118" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "119" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "119" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "1942" Parameter: I1 <- "1942" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "119" Parameter: II -> "119" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 227 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 35 -134.29523 -56.66452 0.09855 INTE EXTERN> 0.02377 -134.31899 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-134.318992" Parameter: ENE1 <- "-134.318992" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "119" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "1943" Parameter: I2 <- "1943" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "119" Parameter: II -> "119" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 195 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 36 -134.15157 -0.14365 0.13688 INTE EXTERN> -0.46055 -133.69102 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-133.691023" Parameter: ENE2 <- "-133.691023" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-134.318992" Parameter: ENE2 -> "-133.691023" Comparing "-134.318992" and "-133.691023". 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 -> "119" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "120" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "121" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "122" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 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 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "1997" Parameter: I1 <- "1997" 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 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 252 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 37 -194.00071 59.84914 0.14759 INTE EXTERN> 0.07674 -194.07745 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-194.077446" Parameter: ENE1 <- "-194.077446" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "122" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "1998" Parameter: I2 <- "1998" 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 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 261 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 38 -189.43634 -4.56437 0.16588 INTE EXTERN> 1.20502 -190.64136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-190.641357" Parameter: ENE2 <- "-190.641357" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-194.077446" Parameter: ENE2 -> "-190.641357" Comparing "-194.077446" and "-190.641357". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "123" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "124" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "125" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "126" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "127" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "128" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "129" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "130" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "130" SELRPN> 12 atoms have been selected out of 4398 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 -> "130" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "2139" Parameter: I1 <- "2139" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "130" Parameter: II -> "130" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 301 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 39 -245.98100 56.54467 0.29725 INTE EXTERN> -0.24542 -245.73559 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-245.735587" Parameter: ENE1 <- "-245.735587" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "130" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "2140" Parameter: I2 <- "2140" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "130" Parameter: II -> "130" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 286 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 40 -256.16504 10.18404 0.27622 INTE EXTERN> 2.81290 -258.97794 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-258.977939" Parameter: ENE2 <- "-258.977939" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-245.735587" Parameter: ENE2 -> "-258.977939" Comparing "-245.735587" and "-258.977939". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "2139" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -15.188000 XMAX = -15.188000 XAVE = -15.188000 YMIN = 19.386000 YMAX = 19.386000 YAVE = 19.386000 ZMIN = -8.759000 ZMAX = -8.759000 ZAVE = -8.759000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "-15.188" Parameter: X1 <- "-15.188" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "19.386" Parameter: Y1 <- "19.386" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "-8.759" Parameter: Z1 <- "-8.759" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "2140" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -14.435000 XMAX = -14.435000 XAVE = -14.435000 YMIN = 17.368000 YMAX = 17.368000 YAVE = 17.368000 ZMIN = -8.417000 ZMAX = -8.417000 ZAVE = -8.417000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "-14.435" Parameter: X2 <- "-14.435" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "17.368" Parameter: Y2 <- "17.368" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "-8.417" Parameter: Z2 <- "-8.417" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "-14.435" Parameter: I1 -> "2139" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "17.368" Parameter: I1 -> "2139" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "-8.417" Parameter: I1 -> "2139" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "-15.188" Parameter: I2 -> "2140" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "19.386" Parameter: I2 -> "2140" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "-8.759" Parameter: I2 -> "2140" SELRPN> 1 atoms have been selected out of 4398 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "130" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "131" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "132" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "133" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "134" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "135" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "136" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "136" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "136" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "137" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "137" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "137" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "138" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "139" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "140" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "140" SELRPN> 12 atoms have been selected out of 4398 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 -> "140" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "2288" Parameter: I1 <- "2288" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "140" Parameter: II -> "140" UPDECI: Nonbond update at step 40 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 762758 ATOM PAIRS WERE FOUND FOR ATOM LIST 51002 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 129 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 41 -138.00162 -118.16342 0.19383 INTE EXTERN> -0.30609 -137.69553 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-137.695532" Parameter: ENE1 <- "-137.695532" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "140" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "2289" Parameter: I2 <- "2289" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "140" Parameter: II -> "140" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 109 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 42 -88.66346 -49.33816 0.13290 INTE EXTERN> -0.15833 -88.50514 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-88.5051366" Parameter: ENE2 <- "-88.5051366" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-137.695532" Parameter: ENE2 -> "-88.5051366" Comparing "-137.695532" and "-88.5051366". 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 -> "140" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "141" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "142" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "143" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "144" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "144" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "144" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "145" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "146" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "147" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "148" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "148" SELRPN> 12 atoms have been selected out of 4398 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 -> "148" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "2405" Parameter: I1 <- "2405" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "148" Parameter: II -> "148" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 342 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 43 -244.43204 155.76858 0.30724 INTE EXTERN> 1.93368 -246.36572 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-246.365724" Parameter: ENE1 <- "-246.365724" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "148" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "2406" Parameter: I2 <- "2406" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "148" Parameter: II -> "148" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 311 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 44 -202.77108 -41.66096 0.20308 INTE EXTERN> -0.36166 -202.40942 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-202.409425" Parameter: ENE2 <- "-202.409425" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-246.365724" Parameter: ENE2 -> "-202.409425" Comparing "-246.365724" and "-202.409425". 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 -> "148" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "149" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "150" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "151" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "152" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "153" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "154" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "155" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "156" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "157" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "157" SELRPN> 12 atoms have been selected out of 4398 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 -> "157" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "2554" Parameter: I1 <- "2554" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "157" Parameter: II -> "157" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 119 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 45 -129.18092 -73.59016 0.16143 INTE EXTERN> -0.54287 -128.63805 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-128.63805" Parameter: ENE1 <- "-128.63805" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "157" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "2555" Parameter: I2 <- "2555" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "157" Parameter: II -> "157" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 128 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 46 -129.74008 0.55916 0.18902 INTE EXTERN> -0.32382 -129.41625 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-129.416253" Parameter: ENE2 <- "-129.416253" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-128.63805" Parameter: ENE2 -> "-129.416253" Comparing "-128.63805" and "-129.416253". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "2554" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -4.155000 XMAX = -4.155000 XAVE = -4.155000 YMIN = 14.331000 YMAX = 14.331000 YAVE = 14.331000 ZMIN = -1.419000 ZMAX = -1.419000 ZAVE = -1.419000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "-4.155" Parameter: X1 <- "-4.155" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "14.331" Parameter: Y1 <- "14.331" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "-1.419" Parameter: Z1 <- "-1.419" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "2555" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -4.132000 XMAX = -4.132000 XAVE = -4.132000 YMIN = 13.148000 YMAX = 13.148000 YAVE = 13.148000 ZMIN = -3.261000 ZMAX = -3.261000 ZAVE = -3.261000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "-4.132" Parameter: X2 <- "-4.132" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "13.148" Parameter: Y2 <- "13.148" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "-3.261" Parameter: Z2 <- "-3.261" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "-4.132" Parameter: I1 -> "2554" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "13.148" Parameter: I1 -> "2554" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "-3.261" Parameter: I1 -> "2554" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "-4.155" Parameter: I2 -> "2555" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "14.331" Parameter: I2 -> "2555" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "-1.419" Parameter: I2 -> "2555" SELRPN> 1 atoms have been selected out of 4398 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "157" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "158" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "158" SELRPN> 12 atoms have been selected out of 4398 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 -> "158" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "2566" Parameter: I1 <- "2566" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "158" Parameter: II -> "158" UPDECI: Nonbond update at step 46 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 762758 ATOM PAIRS WERE FOUND FOR ATOM LIST 51002 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 106 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 47 -85.98455 -43.75553 0.13351 INTE EXTERN> -0.21606 -85.76848 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-85.7684849" Parameter: ENE1 <- "-85.7684849" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "158" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "2567" Parameter: I2 <- "2567" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "158" Parameter: II -> "158" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 83 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 48 -50.72949 -35.25506 0.06884 INTE EXTERN> -0.03857 -50.69092 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-50.6909181" Parameter: ENE2 <- "-50.6909181" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-85.7684849" Parameter: ENE2 -> "-50.6909181" Comparing "-85.7684849" and "-50.6909181". 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 -> "158" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "159" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "159" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "2581" Parameter: I1 <- "2581" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "159" Parameter: II -> "159" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 100 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 49 -130.25056 79.52107 0.24738 INTE EXTERN> -0.04862 -130.20195 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-130.201945" Parameter: ENE1 <- "-130.201945" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "159" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "2582" Parameter: I2 <- "2582" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "159" Parameter: II -> "159" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 81 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 50 -79.18529 -51.06528 0.15624 INTE EXTERN> -0.09288 -79.09241 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-79.0924057" Parameter: ENE2 <- "-79.0924057" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-130.201945" Parameter: ENE2 -> "-79.0924057" Comparing "-130.201945" and "-79.0924057". 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 -> "159" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "160" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "161" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "162" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "163" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "164" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "165" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "166" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "167" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "168" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "169" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "170" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "171" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "172" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "173" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "174" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "175" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "176" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "176" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "2846" Parameter: I1 <- "2846" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "176" Parameter: II -> "176" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 251 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 51 -244.36728 165.18199 0.27351 INTE EXTERN> 0.55121 -244.91849 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-244.918492" Parameter: ENE1 <- "-244.918492" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "176" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "2847" Parameter: I2 <- "2847" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "176" Parameter: II -> "176" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 265 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 52 -258.15364 13.78636 0.25641 INTE EXTERN> -0.07763 -258.07600 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-258.076004" Parameter: ENE2 <- "-258.076004" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-244.918492" Parameter: ENE2 -> "-258.076004" Comparing "-244.918492" and "-258.076004". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "2846" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -20.514000 XMAX = -20.514000 XAVE = -20.514000 YMIN = 32.232000 YMAX = 32.232000 YAVE = 32.232000 ZMIN = -2.890000 ZMAX = -2.890000 ZAVE = -2.890000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "-20.514" Parameter: X1 <- "-20.514" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "32.232" Parameter: Y1 <- "32.232" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "-2.89" Parameter: Z1 <- "-2.89" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "2847" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -21.718000 XMAX = -21.718000 XAVE = -21.718000 YMIN = 30.381000 YMAX = 30.381000 YAVE = 30.381000 ZMIN = -2.899000 ZMAX = -2.899000 ZAVE = -2.899000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "-21.718" Parameter: X2 <- "-21.718" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "30.381" Parameter: Y2 <- "30.381" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "-2.899" Parameter: Z2 <- "-2.899" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "-21.718" Parameter: I1 -> "2846" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "30.381" Parameter: I1 -> "2846" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "-2.899" Parameter: I1 -> "2846" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "-20.514" Parameter: I2 -> "2847" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "32.232" Parameter: I2 -> "2847" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "-2.89" Parameter: I2 -> "2847" SELRPN> 1 atoms have been selected out of 4398 CHARMM> CHARMM> endif CHARMM> 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "177" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "178" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "179" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "180" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "181" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "182" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "183" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "184" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "185" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "186" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "186" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "186" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "187" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "188" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "188" SELRPN> 12 atoms have been selected out of 4398 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 -> "188" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "3039" Parameter: I1 <- "3039" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "188" Parameter: II -> "188" UPDECI: Nonbond update at step 52 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 762758 ATOM PAIRS WERE FOUND FOR ATOM LIST 51002 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 322 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 53 -220.89407 -37.25957 0.18948 INTE EXTERN> -0.40088 -220.49319 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-220.493186" Parameter: ENE1 <- "-220.493186" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "188" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "3040" Parameter: I2 <- "3040" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "188" Parameter: II -> "188" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 322 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 54 -210.03671 -10.85736 0.14353 INTE EXTERN> 1.95285 -211.98957 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-211.989566" Parameter: ENE2 <- "-211.989566" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-220.493186" Parameter: ENE2 -> "-211.989566" Comparing "-220.493186" and "-211.989566". 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 -> "188" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "189" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "190" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "191" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "192" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "193" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "194" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "195" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "196" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "197" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "198" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "198" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "3210" Parameter: I1 <- "3210" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "198" Parameter: II -> "198" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 316 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 55 -210.58807 0.55135 0.14710 INTE EXTERN> -0.30284 -210.28523 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-210.285228" Parameter: ENE1 <- "-210.285228" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "198" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "3211" Parameter: I2 <- "3211" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "198" Parameter: II -> "198" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 343 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 56 -234.17316 23.58509 0.15378 INTE EXTERN> 1.36644 -235.53960 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-235.539597" Parameter: ENE2 <- "-235.539597" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-210.285228" Parameter: ENE2 -> "-235.539597" Comparing "-210.285228" and "-235.539597". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "3210" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -14.492000 XMAX = -14.492000 XAVE = -14.492000 YMIN = 22.061000 YMAX = 22.061000 YAVE = 22.061000 ZMIN = -17.785000 ZMAX = -17.785000 ZAVE = -17.785000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "-14.492" Parameter: X1 <- "-14.492" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "22.061" Parameter: Y1 <- "22.061" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "-17.785" Parameter: Z1 <- "-17.785" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "3211" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -16.442000 XMAX = -16.442000 XAVE = -16.442000 YMIN = 22.406000 YMAX = 22.406000 YAVE = 22.406000 ZMIN = -16.833000 ZMAX = -16.833000 ZAVE = -16.833000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "-16.442" Parameter: X2 <- "-16.442" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "22.406" Parameter: Y2 <- "22.406" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "-16.833" Parameter: Z2 <- "-16.833" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "-16.442" Parameter: I1 -> "3210" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "22.406" Parameter: I1 -> "3210" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "-16.833" Parameter: I1 -> "3210" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "-14.492" Parameter: I2 -> "3211" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "22.061" Parameter: I2 -> "3211" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "-17.785" Parameter: I2 -> "3211" SELRPN> 1 atoms have been selected out of 4398 CHARMM> CHARMM> endif CHARMM> 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "199" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "200" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "201" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "202" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "203" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "204" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "205" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "206" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "207" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "208" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "208" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "3376" Parameter: I1 <- "3376" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "208" Parameter: II -> "208" UPDECI: Nonbond update at step 56 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 762758 ATOM PAIRS WERE FOUND FOR ATOM LIST 51002 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 145 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 57 -127.38501 -106.78814 0.11057 INTE EXTERN> -0.49416 -126.89086 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-126.890857" Parameter: ENE1 <- "-126.890857" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "208" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "3377" Parameter: I2 <- "3377" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "208" Parameter: II -> "208" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 133 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 58 -102.78222 -24.60279 0.09539 INTE EXTERN> -0.27741 -102.50481 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-102.504815" Parameter: ENE2 <- "-102.504815" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-126.890857" Parameter: ENE2 -> "-102.504815" Comparing "-126.890857" and "-102.504815". 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 -> "208" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "209" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "210" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "211" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "212" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "213" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "214" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "214" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "3474" Parameter: I1 <- "3474" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "214" Parameter: II -> "214" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 113 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 59 -150.01134 47.22912 0.20628 INTE EXTERN> 0.66238 -150.67372 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-150.67372" Parameter: ENE1 <- "-150.67372" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "214" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "3475" Parameter: I2 <- "3475" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "214" Parameter: II -> "214" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 84 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 60 -83.83287 -66.17847 0.11811 INTE EXTERN> -0.17342 -83.65945 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-83.6594545" Parameter: ENE2 <- "-83.6594545" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-150.67372" Parameter: ENE2 -> "-83.6594545" Comparing "-150.67372" and "-83.6594545". 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 -> "214" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "215" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "216" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "217" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "217" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "3513" Parameter: I1 <- "3513" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "217" Parameter: II -> "217" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 101 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 61 -81.18255 -2.65032 0.08666 INTE EXTERN> -0.40105 -80.78149 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-80.7814933" Parameter: ENE1 <- "-80.7814933" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "217" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "3514" Parameter: I2 <- "3514" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "217" Parameter: II -> "217" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 110 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 62 -109.85741 28.67486 0.19859 INTE EXTERN> -0.16137 -109.69604 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-109.696044" Parameter: ENE2 <- "-109.696044" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-80.7814933" Parameter: ENE2 -> "-109.696044" Comparing "-80.7814933" and "-109.696044". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "3513" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -3.586000 XMAX = -3.586000 XAVE = -3.586000 YMIN = 37.610000 YMAX = 37.610000 YAVE = 37.610000 ZMIN = -6.988000 ZMAX = -6.988000 ZAVE = -6.988000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "-3.586" Parameter: X1 <- "-3.586" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "37.61" Parameter: Y1 <- "37.61" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "-6.988" Parameter: Z1 <- "-6.988" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "3514" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -3.148000 XMAX = -3.148000 XAVE = -3.148000 YMIN = 35.507000 YMAX = 35.507000 YAVE = 35.507000 ZMIN = -6.543000 ZMAX = -6.543000 ZAVE = -6.543000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "-3.148" Parameter: X2 <- "-3.148" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "35.507" Parameter: Y2 <- "35.507" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "-6.543" Parameter: Z2 <- "-6.543" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "-3.148" Parameter: I1 -> "3513" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "35.507" Parameter: I1 -> "3513" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "-6.543" Parameter: I1 -> "3513" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "-3.586" Parameter: I2 -> "3514" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "37.61" Parameter: I2 -> "3514" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "-6.988" Parameter: I2 -> "3514" SELRPN> 1 atoms have been selected out of 4398 CHARMM> CHARMM> endif CHARMM> 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "218" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "218" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "218" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "219" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "220" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "221" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "222" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "222" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "222" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "223" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "224" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "225" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "226" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "227" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "228" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "229" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "229" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "229" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "230" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "231" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "232" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "233" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "233" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "3776" Parameter: I1 <- "3776" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "233" Parameter: II -> "233" UPDECI: Nonbond update at step 62 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 762758 ATOM PAIRS WERE FOUND FOR ATOM LIST 51002 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 79 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 63 -67.19628 -42.66114 0.07971 INTE EXTERN> -0.24604 -66.95024 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-66.95024" Parameter: ENE1 <- "-66.95024" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "233" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "3777" Parameter: I2 <- "3777" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "233" Parameter: II -> "233" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 72 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 64 -74.62680 7.43053 0.10987 INTE EXTERN> 0.13495 -74.76175 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-74.7617476" Parameter: ENE2 <- "-74.7617476" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-66.95024" Parameter: ENE2 -> "-74.7617476" Comparing "-66.95024" and "-74.7617476". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "3776" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -26.620000 XMAX = -26.620000 XAVE = -26.620000 YMIN = 41.111000 YMAX = 41.111000 YAVE = 41.111000 ZMIN = -26.689000 ZMAX = -26.689000 ZAVE = -26.689000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "-26.62" Parameter: X1 <- "-26.62" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "41.111" Parameter: Y1 <- "41.111" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "-26.689" Parameter: Z1 <- "-26.689" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "3777" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -25.861000 XMAX = -25.861000 XAVE = -25.861000 YMIN = 40.594000 YMAX = 40.594000 YAVE = 40.594000 ZMIN = -28.685000 ZMAX = -28.685000 ZAVE = -28.685000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "-25.861" Parameter: X2 <- "-25.861" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "40.594" Parameter: Y2 <- "40.594" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "-28.685" Parameter: Z2 <- "-28.685" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "-25.861" Parameter: I1 -> "3776" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "40.594" Parameter: I1 -> "3776" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "-28.685" Parameter: I1 -> "3776" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "-26.62" Parameter: I2 -> "3777" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "41.111" Parameter: I2 -> "3777" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "-26.689" Parameter: I2 -> "3777" SELRPN> 1 atoms have been selected out of 4398 CHARMM> CHARMM> endif CHARMM> 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "234" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "234" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "234" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "235" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "236" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "237" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "238" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "239" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "240" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "241" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "242" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "243" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "244" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "245" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "245" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "3984" Parameter: I1 <- "3984" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "245" Parameter: II -> "245" UPDECI: Nonbond update at step 64 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 762758 ATOM PAIRS WERE FOUND FOR ATOM LIST 51002 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 198 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 65 -174.48247 99.85566 0.24516 INTE EXTERN> -0.38007 -174.10239 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-174.102394" Parameter: ENE1 <- "-174.102394" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "245" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "3985" Parameter: I2 <- "3985" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "245" Parameter: II -> "245" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 191 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 66 -126.00612 -48.47635 0.10608 INTE EXTERN> -0.39952 -125.60660 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-125.606605" Parameter: ENE2 <- "-125.606605" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-174.102394" Parameter: ENE2 -> "-125.606605" Comparing "-174.102394" and "-125.606605". 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 -> "245" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "246" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "247" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "248" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "248" SELRPN> 12 atoms have been selected out of 4398 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 -> "248" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "4028" Parameter: I1 <- "4028" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "248" Parameter: II -> "248" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 133 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 67 -106.38240 -19.62372 0.10129 INTE EXTERN> -0.05912 -106.32328 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-106.323282" Parameter: ENE1 <- "-106.323282" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "248" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "4029" Parameter: I2 <- "4029" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "248" Parameter: II -> "248" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 98 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 68 -79.87825 -26.50416 0.09115 INTE EXTERN> -0.11387 -79.76438 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-79.7643756" Parameter: ENE2 <- "-79.7643756" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-106.323282" Parameter: ENE2 -> "-79.7643756" Comparing "-106.323282" and "-79.7643756". 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 -> "248" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "249" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "249" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "4043" Parameter: I1 <- "4043" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "249" Parameter: II -> "249" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 108 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 69 -100.99514 21.11690 0.10931 INTE EXTERN> -0.53054 -100.46460 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-100.464601" Parameter: ENE1 <- "-100.464601" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "249" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "4044" Parameter: I2 <- "4044" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "249" Parameter: II -> "249" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 78 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 70 -83.16122 -17.83392 0.10603 INTE EXTERN> -0.10972 -83.05151 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-83.0515087" Parameter: ENE2 <- "-83.0515087" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-100.464601" Parameter: ENE2 -> "-83.0515087" Comparing "-100.464601" and "-83.0515087". 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 -> "249" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "250" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "251" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "252" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "253" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "254" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "255" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "256" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "257" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "258" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "259" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "260" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "261" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "262" and "268". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "262" SELRPN> 12 atoms have been selected out of 4398 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 -> "262" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "4269" Parameter: I1 <- "4269" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "262" Parameter: II -> "262" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 140 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 71 -86.31831 3.15709 0.11458 INTE EXTERN> -0.07228 -86.24603 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-86.2460342" Parameter: ENE1 <- "-86.2460342" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "262" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "4270" Parameter: I2 <- "4270" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "262" Parameter: II -> "262" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 148 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 72 -84.17320 -2.14511 0.11144 INTE EXTERN> -0.14185 -84.03136 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-84.0313565" Parameter: ENE2 <- "-84.0313565" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-86.2460342" Parameter: ENE2 -> "-84.0313565" Comparing "-86.2460342" and "-84.0313565". 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 -> "262" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "263" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "264" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "265" and "268". 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 4398 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 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "4314" Parameter: I1 <- "4314" 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 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 107 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 73 -56.94154 -27.23166 0.08134 INTE EXTERN> 0.22742 -57.16896 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-57.1689605" Parameter: ENE1 <- "-57.1689605" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "265" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "4315" Parameter: I2 <- "4315" 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 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 99 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 74 -51.81969 -5.12185 0.06392 INTE EXTERN> -0.09655 -51.72314 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-51.7231397" Parameter: ENE2 <- "-51.7231397" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-57.1689605" Parameter: ENE2 -> "-51.7231397" Comparing "-57.1689605" and "-51.7231397". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "266" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 4398 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 -> "266" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "4329" Parameter: I1 <- "4329" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "266" Parameter: II -> "266" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 116 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 75 -135.68403 83.86434 0.14963 INTE EXTERN> 2.80350 -138.48753 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-138.487528" Parameter: ENE1 <- "-138.487528" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "266" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "4330" Parameter: I2 <- "4330" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "266" Parameter: II -> "266" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 111 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 76 -88.83961 -46.84442 0.10605 INTE EXTERN> -0.00200 -88.83760 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-88.8376008" Parameter: ENE2 <- "-88.8376008" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-138.487528" Parameter: ENE2 -> "-88.8376008" Comparing "-138.487528" and "-88.8376008". 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 -> "266" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "267" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 16 atoms have been selected out of 4398 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> define dummy sele ires @ii .and. type OE1 end Parameter: II -> "267" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "4344" Parameter: I1 <- "4344" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "267" Parameter: II -> "267" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 73 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 77 -37.11675 -51.72285 0.05196 INTE EXTERN> 0.07408 -37.19083 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-37.1908304" Parameter: ENE1 <- "-37.1908304" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "267" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "4345" Parameter: I2 <- "4345" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "267" Parameter: II -> "267" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 93 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 78 -45.21863 8.10188 0.06266 INTE EXTERN> -0.03275 -45.18588 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-45.1858794" Parameter: ENE2 <- "-45.1858794" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-37.1908304" Parameter: ENE2 -> "-45.1858794" Comparing "-37.1908304" and "-45.1858794". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "4344" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -35.823000 XMAX = -35.823000 XAVE = -35.823000 YMIN = 28.494000 YMAX = 28.494000 YAVE = 28.494000 ZMIN = -33.981000 ZMAX = -33.981000 ZAVE = -33.981000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "-35.823" Parameter: X1 <- "-35.823" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "28.494" Parameter: Y1 <- "28.494" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "-33.981" Parameter: Z1 <- "-33.981" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "4345" SELRPN> 1 atoms have been selected out of 4398 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -36.251000 XMAX = -36.251000 XAVE = -36.251000 YMIN = 26.889000 YMAX = 26.889000 YAVE = 26.889000 ZMIN = -32.542000 ZMAX = -32.542000 ZAVE = -32.542000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "-36.251" Parameter: X2 <- "-36.251" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "26.889" Parameter: Y2 <- "26.889" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "-32.542" Parameter: Z2 <- "-32.542" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "-36.251" Parameter: I1 -> "4344" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "26.889" Parameter: I1 -> "4344" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "-32.542" Parameter: I1 -> "4344" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "-35.823" Parameter: I2 -> "4345" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "28.494" Parameter: I2 -> "4345" SELRPN> 1 atoms have been selected out of 4398 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "-33.981" Parameter: I2 -> "4345" SELRPN> 1 atoms have been selected out of 4398 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "267" Parameter: OXT2 -> "OCT2" SELRPN> 1 atoms have been selected out of 4398 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 -> "267" Parameter: OXT1 -> "OCT1" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "4347" Parameter: I1 <- "4347" CHARMM> intere sele ires @ii .and. type @oxt1 end - CHARMM> sele .not. ( ires @ii .and. type @oxt1 ) end Parameter: II -> "267" Parameter: OXT1 -> "OCT1" Parameter: II -> "267" Parameter: OXT1 -> "OCT1" UPDECI: Nonbond update at step 78 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1193787 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4349 Please check group boundary definitions. General atom nonbond list generation found: 762758 ATOM PAIRS WERE FOUND FOR ATOM LIST 51002 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 165 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 79 -115.22276 70.00413 0.10497 INTE EXTERN> -0.32669 -114.89607 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-114.896073" Parameter: ENE1 <- "-114.896073" CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "267" Parameter: OXT2 -> "OCT2" SELRPN> 1 atoms have been selected out of 4398 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "4348" Parameter: I2 <- "4348" CHARMM> intere sele ires @ii .and. type @oxt2 end - CHARMM> sele .not. ( ires @ii .and. type @oxt2 ) end Parameter: II -> "267" Parameter: OXT2 -> "OCT2" Parameter: II -> "267" Parameter: OXT2 -> "OCT2" SELRPN> 1 atoms have been selected out of 4398 SELRPN> 4397 atoms have been selected out of 4398 INTER: Normal Atom Nonbondselected 127 from a total of 762758 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 80 -76.43495 -38.78781 0.07487 INTE EXTERN> -0.02607 -76.40888 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-76.4088842" Parameter: ENE2 <- "-76.4088842" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-114.896073" Parameter: ENE2 -> "-76.4088842" Comparing "-114.896073" and "-76.4088842". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> endif CHARMM> CHARMM> incr ii by 1 Parameter: II <- "268" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "268" Comparing "268" and "268". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 4398 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "268" Comparing "269" and "268". 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 12581 exclusions and 11649 interactions(1-4) found 2642 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 63 HIS NE2 . Place: HE2 , , , constructed for donor 1 100 HIS NE2 . Place: HE2 , , , constructed for donor 1 128 HIS NE2 . Place: HE2 , , , constructed for donor 1 218 HIS NE2 . Place: HE2 , , , constructed for donor 1 229 HIS NE2 . Place: HE2 , , , constructed for donor 1 244 HIS NE2 . NBONDX: 386 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 5 GLU OE2 . NBONDX: 258 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 7 ASP OD2 . NBONDX: 276 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 10 ASP OD2 . NBONDX: 241 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 16 GLU OE2 . NBONDX: 350 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 35 ASP OD2 . NBONDX: 273 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 43 GLU OE2 . NBONDX: 419 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 48 GLU OE2 . NBONDX: 199 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 49 ASP OD2 . NBONDX: 270 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 50 GLU OE2 . NBONDX: 222 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 53 GLU OE2 . NBONDX: 409 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 54 GLU OE2 . NBONDX: 271 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 64 GLU OE2 . NBONDX: 503 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 84 GLU OE2 . NBONDX: 311 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 97 GLU OE2 . NBONDX: 399 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 109 GLU OE2 . NBONDX: 566 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 113 ASP OD2 . NBONDX: 434 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 116 GLU OE2 . NBONDX: 386 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 119 GLU OE2 . NBONDX: 525 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 122 GLU OE2 . NBONDX: 609 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 130 ASP OD2 . NBONDX: 227 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 140 ASP OD2 . NBONDX: 624 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 148 ASP OD2 . NBONDX: 259 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 157 ASP OD2 . NBONDX: 180 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 158 ASP OD2 . NBONDX: 174 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 159 GLU OE2 . NBONDX: 517 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 176 GLU OE2 . NBONDX: 654 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 188 ASP OD2 . NBONDX: 621 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 198 GLU OE2 . NBONDX: 267 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 208 GLU OE2 . NBONDX: 182 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 214 GLU OE2 . NBONDX: 206 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 217 GLU OE2 . NBONDX: 153 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 233 GLU OE2 . NBONDX: 392 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 245 GLU OE2 . NBONDX: 193 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 248 ASP OD2 . NBONDX: 163 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 249 GLU OE2 . NBONDX: 277 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 262 ASP OD2 . NBONDX: 199 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 265 ASP OD2 . NBONDX: 226 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 266 GLU OE2 . NBONDX: 149 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 267 GLU OE2 . NBONDX: 335 atom and 0 group interactions within 12.00 A. Spin: HCT , , , constructed for donor 1 267 GLU OCT1. CHARMM> CHARMM> rename atom HE2 sele resn GLU .and. type HE end SELRPN> 25 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '5 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '16 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '43 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '48 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '50 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '53 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '54 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '64 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '84 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '97 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '109 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '116 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '119 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '122 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '159 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '176 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '198 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '208 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '214 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '217 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '233 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '245 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '249 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '266 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '267 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' CHARMM> rename atom HD2 sele resn ASP .and. type HD end SELRPN> 14 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '7 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '10 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '35 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '49 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '113 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '130 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '140 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '148 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '157 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '158 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '188 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '248 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '262 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '265 ', 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\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\pK\3GEN_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\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\pK\3GEN_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> 25 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '5 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '16 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '43 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '48 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '50 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '53 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '54 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '64 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '84 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '97 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '109 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '116 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '119 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '122 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '159 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '176 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '198 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '208 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '214 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '217 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '233 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '245 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '249 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '266 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '267 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' CHARMM> rename atom HD sele resn ASP .and. type HD2 end SELRPN> 14 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '7 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '10 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '35 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '49 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '113 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '130 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '140 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '148 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '157 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '158 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '188 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '248 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '262 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '265 ', 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 -> "3GEN" Parameter: F0 <- "3GEN" 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 4444 CHARMM> CHARMM> CHARMM> prnlev 5 CHARMM> label no1 CHARMM> CHARMM> scalar sca1 set 0 sele all end SELRPN> 4444 atoms have been selected out of 4444 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 4444 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 4444 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 4444 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 4444 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 4444 CHARMM> CHARMM> CHARMM> rename atom HTT1 sele ires @ii .and. type HT1 end Parameter: II -> "1" SELRPN> 1 atoms have been selected out of 4444 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 4444 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 4444 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 4444 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 23 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "23" Comparing "23" 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> ( @styr ) end Parameter: IG -> "2" Parameter: II -> "1" 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 4444 CHARMM> 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "2" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "3" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "4" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "5" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "3" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "3" Parameter: II -> "5" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "5" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "6" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "7" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 13 atoms have been selected out of 4444 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 <- "4" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "4" Parameter: II -> "7" 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 4444 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "8" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "9" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 <- "5" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "5" Parameter: II -> "9" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "9" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "10" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 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 <- "6" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "6" 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 4444 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "10" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "11" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "12" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "13" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "14" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "15" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "15" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "16" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "8" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "8" Parameter: II -> "16" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "17" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "18" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "19" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "20" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "21" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "22" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "23" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "23" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "24" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "25" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "26" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 <- "9" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "9" Parameter: II -> "26" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "26" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "27" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 21 atoms have been selected out of 4444 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 <- "10" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "10" Parameter: II -> "27" 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 4444 CHARMM> 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "28" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "29" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 <- "11" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "11" Parameter: II -> "29" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "29" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "30" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "31" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 24 atoms have been selected out of 4444 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 <- "12" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "12" Parameter: II -> "31" 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 4444 CHARMM> 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "32" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "33" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "34" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 21 atoms have been selected out of 4444 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 <- "13" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "13" Parameter: II -> "34" 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 4444 CHARMM> 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "35" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 13 atoms have been selected out of 4444 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 <- "14" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "14" Parameter: II -> "35" 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 4444 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "36" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "37" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "38" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "38" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "39" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 <- "15" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "15" Parameter: II -> "39" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "39" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "40" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "41" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "42" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 <- "16" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "16" Parameter: II -> "42" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "42" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "43" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "17" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "17" Parameter: II -> "43" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "43" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "44" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "45" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "46" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "47" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "48" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "18" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "18" Parameter: II -> "48" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "48" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "49" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 13 atoms have been selected out of 4444 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 <- "19" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "19" Parameter: II -> "49" 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 4444 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "49" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "50" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "20" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "20" Parameter: II -> "50" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "50" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "51" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "51" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "52" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "53" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "21" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "21" Parameter: II -> "53" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "53" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "54" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "22" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "22" Parameter: II -> "54" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "54" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "55" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "55" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "56" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 <- "23" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "23" Parameter: II -> "56" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "56" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "57" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "58" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "59" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "60" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "61" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "62" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "63" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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> 18 atoms have been selected out of 4444 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 -> "63" SELRPN> 18 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '63 ', RESNAME 'HIS ' IS RENAMED TO 'HIS ' CHARMM> incr ig by 1 Parameter: IG <- "24" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @shis ) end Parameter: IG -> "24" Parameter: II -> "63" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "63" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "64" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 -> "64" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "64" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "65" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 <- "26" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "26" Parameter: II -> "65" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "65" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "66" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "67" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "68" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "68" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "69" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "70" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 21 atoms have been selected out of 4444 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 <- "27" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "27" Parameter: II -> "70" 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 4444 CHARMM> 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "71" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "71" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "72" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "73" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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> 1 atoms have been selected out of 4444 CHARMM> 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 GSGS sele ( type SG ) .and. .not. SGSG end SELRPN> 5 atoms have been selected out of 4444 CHARMM> define dummy sele GSGS .and. .bonded. SGSG end SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .eq. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> ( @scys ) end Parameter: IG -> "28" Parameter: II -> "73" Parameter: SCYS -> "TYPE CB .OR. TYPE HB* .OR. TYPE SG .OR. TYPE HG" SELRPN> 5 atoms have been selected out of 4444 CHARMM> rename resn CYH sele ires @ii end Parameter: II -> "73" SELRPN> 11 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '73 ', RESNAME 'CYS ' IS RENAMED TO 'CYH ' CHARMM> endif CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "73" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "74" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "75" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 <- "29" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "29" Parameter: II -> "75" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "75" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "76" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "77" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 24 atoms have been selected out of 4444 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 <- "30" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "30" Parameter: II -> "77" 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 4444 CHARMM> 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "78" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "79" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "80" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "81" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "82" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "83" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "84" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "31" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "31" Parameter: II -> "84" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "84" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "85" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "85" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 21 atoms have been selected out of 4444 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 <- "32" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "32" Parameter: II -> "85" 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 4444 CHARMM> 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "86" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "87" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "88" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "89" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "89" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "90" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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> 1 atoms have been selected out of 4444 CHARMM> 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 GSGS sele ( type SG ) .and. .not. SGSG end SELRPN> 5 atoms have been selected out of 4444 CHARMM> define dummy sele GSGS .and. .bonded. SGSG end SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .eq. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> ( @scys ) end Parameter: IG -> "33" Parameter: II -> "90" Parameter: SCYS -> "TYPE CB .OR. TYPE HB* .OR. TYPE SG .OR. TYPE HG" SELRPN> 5 atoms have been selected out of 4444 CHARMM> rename resn CYH sele ires @ii end Parameter: II -> "90" SELRPN> 11 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '90 ', RESNAME 'CYS ' IS RENAMED TO 'CYH ' CHARMM> endif CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "90" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "91" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "92" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "93" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "94" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 21 atoms have been selected out of 4444 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 <- "34" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "34" Parameter: II -> "94" 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 4444 CHARMM> 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "95" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "95" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "96" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 24 atoms have been selected out of 4444 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 -> "96" 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 4444 CHARMM> 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "97" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "36" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "36" Parameter: II -> "97" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "97" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "98" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "99" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 24 atoms have been selected out of 4444 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 <- "37" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "37" Parameter: II -> "99" 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 4444 CHARMM> 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "100" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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> 18 atoms have been selected out of 4444 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 -> "100" SELRPN> 18 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '100 ', RESNAME 'HIS ' IS RENAMED TO 'HIS ' CHARMM> incr ig by 1 Parameter: IG <- "38" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @shis ) end Parameter: IG -> "38" Parameter: II -> "100" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "100" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "101" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 24 atoms have been selected out of 4444 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 <- "39" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "39" Parameter: II -> "101" 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 4444 CHARMM> 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "102" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "103" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "104" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "105" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "106" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "107" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "108" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "109" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "40" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "40" Parameter: II -> "109" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "109" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "110" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "110" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "111" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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> 1 atoms have been selected out of 4444 CHARMM> 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 GSGS sele ( type SG ) .and. .not. SGSG end SELRPN> 5 atoms have been selected out of 4444 CHARMM> define dummy sele GSGS .and. .bonded. SGSG end SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .eq. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "41" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @scys ) end Parameter: IG -> "41" Parameter: II -> "111" Parameter: SCYS -> "TYPE CB .OR. TYPE HB* .OR. TYPE SG .OR. TYPE HG" SELRPN> 5 atoms have been selected out of 4444 CHARMM> rename resn CYH sele ires @ii end Parameter: II -> "111" SELRPN> 11 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '111 ', RESNAME 'CYS ' IS RENAMED TO 'CYH ' CHARMM> endif CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "111" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "112" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "112" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 <- "42" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "42" Parameter: II -> "112" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "112" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "113" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 13 atoms have been selected out of 4444 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 -> "113" 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 4444 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "113" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "113" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "114" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "115" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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> 1 atoms have been selected out of 4444 CHARMM> 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 GSGS sele ( type SG ) .and. .not. SGSG end SELRPN> 5 atoms have been selected out of 4444 CHARMM> define dummy sele GSGS .and. .bonded. SGSG end SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .eq. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "44" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @scys ) end Parameter: IG -> "44" Parameter: II -> "115" Parameter: SCYS -> "TYPE CB .OR. TYPE HB* .OR. TYPE SG .OR. TYPE HG" SELRPN> 5 atoms have been selected out of 4444 CHARMM> rename resn CYH sele ires @ii end Parameter: II -> "115" SELRPN> 11 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '115 ', RESNAME 'CYS ' IS RENAMED TO 'CYH ' CHARMM> endif CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "115" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "116" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "45" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "45" Parameter: II -> "116" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "116" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "117" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "118" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "119" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "46" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "46" Parameter: II -> "119" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "119" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "120" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 21 atoms have been selected out of 4444 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 <- "47" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "47" Parameter: II -> "120" 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 4444 CHARMM> 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "121" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "122" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 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 <- "48" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "48" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "122" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "123" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "124" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 <- "49" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "49" Parameter: II -> "124" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "124" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "125" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "126" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "127" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "128" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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> 18 atoms have been selected out of 4444 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 -> "128" SELRPN> 18 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '128 ', RESNAME 'HIS ' IS RENAMED TO 'HIS ' CHARMM> incr ig by 1 Parameter: IG <- "50" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @shis ) end Parameter: IG -> "50" Parameter: II -> "128" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "128" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "129" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 24 atoms have been selected out of 4444 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 <- "51" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "51" Parameter: II -> "129" 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 4444 CHARMM> 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "130" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 13 atoms have been selected out of 4444 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 <- "52" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "52" Parameter: II -> "130" 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 4444 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "130" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "131" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "131" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "132" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "133" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "134" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 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 -> "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 4444 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "135" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "136" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "136" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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> 1 atoms have been selected out of 4444 CHARMM> 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 GSGS sele ( type SG ) .and. .not. SGSG end SELRPN> 5 atoms have been selected out of 4444 CHARMM> define dummy sele GSGS .and. .bonded. SGSG end SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .eq. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> ( @scys ) end Parameter: IG -> "54" Parameter: II -> "136" Parameter: SCYS -> "TYPE CB .OR. TYPE HB* .OR. TYPE SG .OR. TYPE HG" SELRPN> 5 atoms have been selected out of 4444 CHARMM> rename resn CYH sele ires @ii end Parameter: II -> "136" SELRPN> 11 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '136 ', RESNAME 'CYS ' IS RENAMED TO 'CYH ' CHARMM> endif CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "136" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "137" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "137" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "138" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "139" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "140" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 13 atoms have been selected out of 4444 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 -> "140" 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 4444 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "140" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "140" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "141" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "142" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "143" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "144" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "144" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "145" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 -> "145" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "145" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "146" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "147" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "148" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 13 atoms have been selected out of 4444 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 -> "148" 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 4444 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "148" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "148" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "149" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "150" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "151" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "151" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "152" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "153" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 24 atoms have been selected out of 4444 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 <- "58" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "58" Parameter: II -> "153" 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 4444 CHARMM> 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "154" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 21 atoms have been selected out of 4444 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 <- "59" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "59" Parameter: II -> "154" 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 4444 CHARMM> 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "155" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "156" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "157" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 13 atoms have been selected out of 4444 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 <- "60" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "60" Parameter: II -> "157" 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 4444 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "157" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "158" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 13 atoms have been selected out of 4444 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 <- "61" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "61" Parameter: II -> "158" 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 4444 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "158" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "159" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "62" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "62" Parameter: II -> "159" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "159" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "160" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 21 atoms have been selected out of 4444 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 <- "63" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "63" Parameter: II -> "160" 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 4444 CHARMM> 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "161" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "161" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "161" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "161" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "161" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "161" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "161" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "161" SELRPN> 0 atoms have been selected out of 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "161" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "162" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "163" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "164" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "165" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "166" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "167" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 <- "64" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "64" Parameter: II -> "167" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "167" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "168" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "169" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "170" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "171" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "171" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 24 atoms have been selected out of 4444 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 -> "171" 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 4444 CHARMM> 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "172" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "173" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "174" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "175" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "176" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "66" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "66" Parameter: II -> "176" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "176" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "177" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "178" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "179" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "180" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 21 atoms have been selected out of 4444 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 <- "67" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "67" Parameter: II -> "180" 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 4444 CHARMM> 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "181" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "182" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 <- "68" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "68" Parameter: II -> "182" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "182" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "183" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "184" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "185" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "186" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "186" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 -> "186" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "186" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "187" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "187" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "188" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 13 atoms have been selected out of 4444 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 <- "70" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "70" Parameter: II -> "188" 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 4444 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "188" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "189" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "190" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "191" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "192" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "193" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "194" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "195" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "196" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "197" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "198" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 -> "198" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "198" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "199" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "200" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 21 atoms have been selected out of 4444 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 <- "72" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "72" Parameter: II -> "200" 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 4444 CHARMM> 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "201" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "202" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "202" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "203" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "204" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 <- "73" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "73" Parameter: II -> "204" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "204" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "205" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "206" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "206" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "207" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 21 atoms have been selected out of 4444 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 <- "74" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "74" Parameter: II -> "207" 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 4444 CHARMM> 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "208" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "75" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "75" Parameter: II -> "208" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "208" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "209" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 24 atoms have been selected out of 4444 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 <- "76" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "76" Parameter: II -> "209" 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 4444 CHARMM> 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "210" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "211" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "212" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "213" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "213" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "214" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "77" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "77" Parameter: II -> "214" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "214" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "215" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "216" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "217" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "78" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "78" Parameter: II -> "217" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "217" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "218" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "218" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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> 18 atoms have been selected out of 4444 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 -> "218" SELRPN> 18 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '218 ', RESNAME 'HIS ' IS RENAMED TO 'HIS ' CHARMM> incr ig by 1 Parameter: IG <- "79" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @shis ) end Parameter: IG -> "79" Parameter: II -> "218" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "218" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "219" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "220" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "220" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "221" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "222" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "222" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "223" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "223" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "223" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "223" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "223" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "223" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "223" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "223" SELRPN> 0 atoms have been selected out of 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "223" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> LABEL nobnd1 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "224" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "224" SELRPN> 24 atoms have been selected out of 4444 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 <- "80" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "80" Parameter: II -> "224" 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 4444 CHARMM> 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "225" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "225" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "226" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 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 <- "81" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "81" 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 4444 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "227" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 24 atoms have been selected out of 4444 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 <- "82" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "82" Parameter: II -> "227" 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 4444 CHARMM> 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "228" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "229" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "229" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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> 18 atoms have been selected out of 4444 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 -> "229" SELRPN> 18 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '229 ', RESNAME 'HIS ' IS RENAMED TO 'HIS ' CHARMM> incr ig by 1 Parameter: IG <- "83" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @shis ) end Parameter: IG -> "83" Parameter: II -> "229" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "229" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "230" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "230" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "231" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "232" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "233" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "84" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "84" Parameter: II -> "233" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "233" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "234" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "234" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 -> "234" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "234" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "235" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "236" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 21 atoms have been selected out of 4444 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 <- "86" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @styr ) end Parameter: IG -> "86" Parameter: II -> "236" 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 4444 CHARMM> 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "237" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "238" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "239" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "240" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 21 atoms have been selected out of 4444 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 -> "240" 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 4444 CHARMM> 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "241" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "242" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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> 1 atoms have been selected out of 4444 CHARMM> 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 GSGS sele ( type SG ) .and. .not. SGSG end SELRPN> 5 atoms have been selected out of 4444 CHARMM> define dummy sele GSGS .and. .bonded. SGSG end SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .eq. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> ( @scys ) end Parameter: IG -> "88" Parameter: II -> "242" Parameter: SCYS -> "TYPE CB .OR. TYPE HB* .OR. TYPE SG .OR. TYPE HG" SELRPN> 5 atoms have been selected out of 4444 CHARMM> rename resn CYH sele ires @ii end Parameter: II -> "242" SELRPN> 11 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '242 ', RESNAME 'CYS ' IS RENAMED TO 'CYH ' CHARMM> endif CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. type ct end Parameter: II -> "242" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "243" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "244" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "244" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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> 18 atoms have been selected out of 4444 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 -> "244" SELRPN> 18 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '244 ', RESNAME 'HIS ' IS RENAMED TO 'HIS ' CHARMM> incr ig by 1 Parameter: IG <- "89" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @shis ) end Parameter: IG -> "89" Parameter: II -> "244" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "244" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "245" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "90" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "90" Parameter: II -> "245" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "245" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "245" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "246" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 -> "246" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "246" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "247" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "248" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 13 atoms have been selected out of 4444 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 <- "92" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "92" Parameter: II -> "248" 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 4444 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "248" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "248" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "249" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 <- "93" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "93" Parameter: II -> "249" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "249" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "250" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 24 atoms have been selected out of 4444 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 <- "94" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "94" Parameter: II -> "250" 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 4444 CHARMM> 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "251" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "252" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "252" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "253" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "254" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 4444 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 <- "95" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "95" Parameter: II -> "254" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "254" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "255" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "255" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "256" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "257" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "258" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "259" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "260" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "261" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "261" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "262" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 13 atoms have been selected out of 4444 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 <- "96" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "96" Parameter: II -> "262" 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 4444 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "262" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "262" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "263" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "264" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "265" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 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 <- "97" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "97" 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 4444 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "265" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "266" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 4444 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 -> "266" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "266" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "267" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 18 atoms have been selected out of 4444 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> incr ig by 1 Parameter: IG <- "99" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "99" Parameter: II -> "267" 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 4444 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "267" SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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> 1 atoms have been selected out of 4444 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 -> "267" SELRPN> 1 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '267 ', ATOM 'C ' IS RENAMED TO 'CT ' CHARMM> rename atom OCC1 sele ires @ii .and. type @oxt1 end Parameter: II -> "267" Parameter: OXT1 -> "OCT1" SELRPN> 1 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '267 ', ATOM 'OCT1 ' IS RENAMED TO 'OCC1 ' CHARMM> rename atom OCC2 sele ires @ii .and. type @oxt2 end Parameter: II -> "267" Parameter: OXT2 -> "OCT2" SELRPN> 1 atoms have been selected out of 4444 FOR SEGMENT '1 ' RESIDUE '267 ', ATOM 'OCT2 ' IS RENAMED TO 'OCC2 ' CHARMM> incr ig by 1 Parameter: IG <- "100" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( type CT .or. type OCC* .or. type HCT ) end Parameter: IG -> "100" Parameter: II -> "267" SELRPN> 4 atoms have been selected out of 4444 CHARMM> 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "268" and "268". 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 4444 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 4444 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "268" Comparing "269" and "268". IF test evaluated as false. Skipping command CHARMM> CHARMM> if ig eq 0 then Comparing "100" 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> 4444 atoms have been selected out of 4444 CHARMM> scalar wmain divi 100 sele all end SELRPN> 4444 atoms have been selected out of 4444 CHARMM> CHARMM> CHARMM> open write form unit 1 name "3GEN.gbcoor.pdb" VOPEN> Attempting to open::3GEN.gbcoor.pdb:: OPNLGU> Unit 1 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\pK\3GEN_1\Solvent\3GEN.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 12581 exclusions and 11649 interactions(1-4) found 2642 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 9870125 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4395 Please check group boundary definitions. General atom nonbond list generation found: 7399803 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> 4444 atoms have been selected out of 4444 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 7399803 atom pairs and 24230 atom exclusions. There are 0 group pairs and 2642 group exclusions. GTNBCT> CUTNB,CTOFNB,CTONNB= 990.0 980.0 980.0 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 9870125 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4395 Please check group boundary definitions. General atom nonbond list generation found: 9859765 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 -12365.36971 12288.93476 13.86663 ENER INTERN> 382.87468 696.05029 0.00000 610.99703 33.29284 ENER EXTERN> -2248.90433 1694.67683 0.00000 0.00000 0.00000 ENER PBEQ> 0.00000 0.00000 -13534.35705 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> !GB radii in X: CHARMM> scalar x copy GBalph sele all end SELRPN> 4444 atoms have been selected out of 4444 CHARMM> define dummy sele ( property x .gt. 1000 ) end SELRPN> 0 atoms have been selected out of 4444 CHARMM> if ?nsel ne 0 then 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> 4444 atoms have been selected out of 4444 CHARMM> ! group number in Z CHARMM> scalar z copy charge sele all end SELRPN> 4444 atoms have been selected out of 4444 CHARMM> CHARMM> !writes the GB and CHARGE parameters in PDB style: CHARMM> CHARMM> open write form unit 1 name "3GEN.gbpar.txt" VOPEN> Attempting to open::3GEN.gbpar.txt:: OPNLGU> Unit 1 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\pK\3GEN_1\Solvent\3GEN.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 $$$$$$ New timer profile Local node$$$$$ NBONDS 0.33 Other: 0.00 List time 0.33 Other: 0.00 Electrostatic & VDW 0.21 Other: 0.00 Nonbond force 0.84 Other: 0.63 Bond energy 0.00 Other: 0.00 Angle energy 0.01 Other: 0.00 Dihedral energy 0.03 Other: 0.00 INTRNL energy 0.94 Other: 0.89 Energy time 1.78 Other: 0.00 Total time 6.91 Other: 4.80 $$$$$$ Average profile $$$$$ NBONDS 0.33 Other: 0.00 List time 0.33 Other: 0.00 Electrostatic & VDW 0.21 Other: 0.00 Nonbond force 0.84 Other: 0.63 Bond energy 0.00 Other: 0.00 Angle energy 0.01 Other: 0.00 Dihedral energy 0.03 Other: 0.00 INTRNL energy 0.94 Other: 0.89 Energy time 1.78 Other: 0.00 Total time 6.91 Other: 4.80 NORMAL TERMINATION BY NORMAL STOP MOST SEVERE WARNING WAS AT LEVEL 1 $$$$$ JOB ACCOUNTING INFORMATION $$$$$ ELAPSED TIME: 7.00 SECONDS CPU TIME: 6.86 SECONDS Checked out license feature: DS_Chemistry [for msi] (1 copy)