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 9/15/22 at 10:25:39 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 9/15/22 at 10:25:39 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 10 TITRATABLE GROUPS THE USER MUST PREDETERMINE THE PROTONATION STATE THROUGH THE SEQUENCE AND RTF HIS - 1 HSD - 0 HSE - 0 HSP - 0 ASP - 2 GLU - 2 LYS - 5 TYR - 0 ** WARNING ** After reading, there are no coordinates for selected atom: 583 36 SO4 S ** WARNING ** After reading, there are no coordinates for selected atom: 584 36 SO4 O1 ** WARNING ** After reading, there are no coordinates for selected atom: 585 36 SO4 O2 ** WARNING ** After reading, there are no coordinates for selected atom: 586 36 SO4 O3 ** WARNING ** After reading, there are no coordinates for selected atom: 587 36 SO4 O4 ** WARNING ** After reading, there are no coordinates for selected atom: 588 37 ACT C ** WARNING ** After reading, there are no coordinates for selected atom: 589 37 ACT O ** WARNING ** After reading, there are no coordinates for selected atom: 590 37 ACT OXT ** WARNING ** After reading, there are no coordinates for selected atom: 591 37 ACT CH3 ** WARNING ** After reading, there are no coordinates for selected atom: 592 37 ACT H1 ** A total of 13 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 1683 exclusions and 1538 interactions(1-4) found 322 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 107668 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 84669 ATOM PAIRS WERE FOUND FOR ATOM LIST 2750 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> 294 atoms have been selected out of 595 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 84669 atom pairs and 3221 atom exclusions. There are 0 group pairs and 322 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 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 1 LEU CB . Place: HG , , , constructed for donor 1 1 LEU CG . Place: HN , , , constructed for donor 1 2 SER N . Place: HA , , , constructed for donor 1 2 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 2 SER CB . Place: HN , , , constructed for donor 1 3 ASP N . Place: HA , , , constructed for donor 1 3 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 3 ASP CB . Place: HN , , , constructed for donor 1 4 GLU N . Place: HA , , , constructed for donor 1 4 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 4 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 4 GLU CG . Place: HN , , , constructed for donor 1 5 ASP N . Place: HA , , , constructed for donor 1 5 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 5 ASP CB . Place: HN , , , constructed for donor 1 6 PHE N . Place: HA , , , constructed for donor 1 6 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 6 PHE CB . Place: HD1 , , , constructed for donor 1 6 PHE CD1 . Place: HD2 , , , constructed for donor 1 6 PHE CD2 . Place: HE1 , , , constructed for donor 1 6 PHE CE1 . Place: HE2 , , , constructed for donor 1 6 PHE CE2 . Place: HZ , , , constructed for donor 1 6 PHE CZ . Place: HN , , , constructed for donor 1 7 LYS N . Place: HA , , , constructed for donor 1 7 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 7 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 7 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 7 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 7 LYS CE . Place: HN , , , constructed for donor 1 8 ALA N . Place: HA , , , constructed for donor 1 8 ALA CA . Place: HN , , , constructed for donor 1 9 VAL N . Place: HA , , , constructed for donor 1 9 VAL CA . Place: HB , , , constructed for donor 1 9 VAL CB . Place: HN , , , constructed for donor 1 10 PHE N . Place: HA , , , constructed for donor 1 10 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 10 PHE CB . Place: HD1 , , , constructed for donor 1 10 PHE CD1 . Place: HD2 , , , constructed for donor 1 10 PHE CD2 . Place: HE1 , , , constructed for donor 1 10 PHE CE1 . Place: HE2 , , , constructed for donor 1 10 PHE CE2 . Place: HZ , , , constructed for donor 1 10 PHE CZ . Place: HN , , , constructed for donor 1 11 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 11 GLY CA . Place: HN , , , constructed for donor 1 12 MET N . Place: HA , , , constructed for donor 1 12 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 12 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 12 MET CG . Place: HN , , , constructed for donor 1 13 THR N . Place: HA , , , constructed for donor 1 13 THR CA . Place: HB , , , constructed for donor 1 13 THR CB . Place: HN , , , constructed for donor 1 14 ARG N . Place: HA , , , constructed for donor 1 14 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 14 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 14 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 14 ARG CD . Place: HE , , , constructed for donor 1 14 ARG NE . Place: HN , , , constructed for donor 1 15 SER N . Place: HA , , , constructed for donor 1 15 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 15 SER CB . Place: HN , , , constructed for donor 1 16 ALA N . Place: HA , , , constructed for donor 1 16 ALA CA . Place: HN , , , constructed for donor 1 17 PHE N . Place: HA , , , constructed for donor 1 17 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 17 PHE CB . Place: HD1 , , , constructed for donor 1 17 PHE CD1 . Place: HD2 , , , constructed for donor 1 17 PHE CD2 . Place: HE1 , , , constructed for donor 1 17 PHE CE1 . Place: HE2 , , , constructed for donor 1 17 PHE CE2 . Place: HZ , , , constructed for donor 1 17 PHE CZ . Place: HN , , , constructed for donor 1 18 ALA N . Place: HA , , , constructed for donor 1 18 ALA CA . Place: HN , , , constructed for donor 1 19 ASN N . Place: HA , , , constructed for donor 1 19 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 19 ASN CB . Place: HN , , , constructed for donor 1 20 LEU N . Place: HA , , , constructed for donor 1 20 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 20 LEU CB . Place: HG , , , constructed for donor 1 20 LEU CG . Place: HD1 ,HD2 , , constructed for donor 1 21 PRO CD . Place: HA , , , constructed for donor 1 21 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 21 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 21 PRO CG . Place: HN , , , constructed for donor 1 22 LEU N . Place: HA , , , constructed for donor 1 22 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 22 LEU CB . Place: HG , , , constructed for donor 1 22 LEU CG . Place: HN , , , constructed for donor 1 23 TRP N . Place: HA , , , constructed for donor 1 23 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 23 TRP CB . Place: HE3 , , , constructed for donor 1 23 TRP CE3 . Place: HD1 , , , constructed for donor 1 23 TRP CD1 . Place: HE1 , , , constructed for donor 1 23 TRP NE1 . Place: HZ2 , , , constructed for donor 1 23 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 23 TRP CZ3 . Place: HH2 , , , constructed for donor 1 23 TRP CH2 . Place: HN , , , constructed for donor 1 24 LYS N . Place: HA , , , constructed for donor 1 24 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 24 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 24 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 24 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 24 LYS CE . Place: HN , , , constructed for donor 1 25 GLN N . Place: HA , , , constructed for donor 1 25 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 25 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 25 GLN CG . Place: HN , , , constructed for donor 1 26 GLN N . Place: HA , , , constructed for donor 1 26 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 26 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 26 GLN CG . Place: HN , , , constructed for donor 1 27 HIS N . Place: HA , , , constructed for donor 1 27 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 27 HIS CB . Place: HD2 , , , constructed for donor 1 27 HIS CD2 . Place: HD1 , , , constructed for donor 1 27 HIS ND1 . Place: HE1 , , , constructed for donor 1 27 HIS CE1 . Place: HN , , , constructed for donor 1 28 LEU N . Place: HA , , , constructed for donor 1 28 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 28 LEU CB . Place: HG , , , constructed for donor 1 28 LEU CG . 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 LYS N . Place: HA , , , constructed for donor 1 30 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 30 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 30 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 30 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 30 LYS CE . Place: HN , , , constructed for donor 1 31 GLU N . Place: HA , , , constructed for donor 1 31 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 31 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 31 GLU CG . Place: HN , , , constructed for donor 1 32 LYS N . Place: HA , , , constructed for donor 1 32 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 32 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 32 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 32 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 32 LYS CE . Place: HN , , , constructed for donor 1 33 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 33 GLY CA . Place: HN , , , constructed for donor 1 34 LEU N . Place: HA , , , constructed for donor 1 34 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 34 LEU CB . Place: HG , , , constructed for donor 1 34 LEU CG . Place: HN , , , constructed for donor 1 35 PHE N . Place: HA , , , constructed for donor 1 35 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 35 PHE CB . Place: HD1 , , , constructed for donor 1 35 PHE CD1 . Place: HD2 , , , constructed for donor 1 35 PHE CD2 . Place: HE1 , , , constructed for donor 1 35 PHE CE1 . Place: HE2 , , , constructed for donor 1 35 PHE CE2 . Place: HZ , , , constructed for donor 1 35 PHE CZ . NBONDX: 849 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 1 LEU CD1 . NBONDX: 687 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 1 LEU CD2 . NBONDX: 171 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 2 SER OG . NBONDX: 444 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 7 LYS NZ . NBONDX: 636 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 8 ALA CB . NBONDX: 957 atom and 0 group interactions within 12.00 A. Spin: HG11,HG12,HG13, constructed for donor 1 9 VAL CG1 . NBONDX: 885 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 9 VAL CG2 . NBONDX: 876 atom and 0 group interactions within 12.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 12 MET CE . NBONDX: 227 atom and 0 group interactions within 12.00 A. Spin: HG1 , , , constructed for donor 1 13 THR OG1 . NBONDX: 675 atom and 0 group interactions within 12.00 A. Spin: HG21,HG22,HG23, constructed for donor 1 13 THR CG2 . NBONDX: 620 atom and 0 group interactions within 12.00 A. Spin: HH11,HH12, , constructed for donor 1 14 ARG NH1 . NBONDX: 568 atom and 0 group interactions within 12.00 A. Spin: HH21,HH22, , constructed for donor 1 14 ARG NH2 . NBONDX: 158 atom and 0 group interactions within 12.00 A. Spin: HG , , , constructed for donor 1 15 SER OG . NBONDX: 702 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 16 ALA CB . NBONDX: 732 atom and 0 group interactions within 12.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 18 ALA CB . NBONDX: 298 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22, , constructed for donor 1 19 ASN ND2 . NBONDX: 1020 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 20 LEU CD1 . NBONDX: 840 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 20 LEU CD2 . NBONDX: 468 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 22 LEU CD1 . NBONDX: 636 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 22 LEU CD2 . NBONDX: 618 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 24 LYS NZ . NBONDX: 622 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 25 GLN NE2 . NBONDX: 420 atom and 0 group interactions within 12.00 A. Spin: HE21,HE22, , constructed for donor 1 26 GLN NE2 . NBONDX: 1152 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 28 LEU CD1 . NBONDX: 1011 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 28 LEU CD2 . NBONDX: 1188 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 29 LYS NZ . NBONDX: 543 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 30 LYS NZ . NBONDX: 759 atom and 0 group interactions within 12.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 32 LYS NZ . NBONDX: 1014 atom and 0 group interactions within 12.00 A. Spin: HD11,HD12,HD13, constructed for donor 1 34 LEU CD1 . NBONDX: 861 atom and 0 group interactions within 12.00 A. Spin: HD21,HD22,HD23, constructed for donor 1 34 LEU CD2 . NBONDX: 114 atom and 0 group interactions within 12.00 A. Spin: H4 , , , constructed for donor 2 2 ACT O . NBONDX: 450 atom and 0 group interactions within 12.00 A. Spin: H1 ,H2 ,H3 , constructed for donor 2 2 ACT CH3 . CHARMM> CHARMM> scalar MOVE set 1 sele .not. hydrogen end SELRPN> 298 atoms have been selected out of 595 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 84669 atom pairs and 3221 atom exclusions. There are 0 group pairs and 322 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 107668 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 63480 ATOM PAIRS WERE FOUND FOR ATOM LIST 2750 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 -4386.22720 0.00000 3.55260 0.00000 MINI INTERN> 0.05729 20.01223 0.00000 38.29978 0.00000 MINI EXTERN> -107.91042 -4336.68608 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 22 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 107668 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 63480 ATOM PAIRS WERE FOUND FOR ATOM LIST 2753 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> 33 -4420.30321 34.07601 0.37626 0.01047 ABNR INTERN> 1.45371 24.22559 0.00000 37.01939 2.42783 ABNR EXTERN> -123.33570 -4362.09404 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> ELSE Skip commands until next ENDIF CHARMM> CHARMM> coor copy comp sele all end SELRPN> 595 atoms have been selected out of 595 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "2" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "3" and "37". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "3" SELRPN> 12 atoms have been selected out of 595 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 -> "3" SELRPN> 1 atoms have been selected out of 595 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "41" Parameter: I1 <- "41" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "3" Parameter: II -> "3" SELRPN> 1 atoms have been selected out of 595 SELRPN> 594 atoms have been selected out of 595 INTER: Normal Atom Nonbondselected 121 from a total of 63480 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 1 -153.35861 -4266.94460 0.58927 INTE EXTERN> 3.95572 -157.31433 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-157.31433" Parameter: ENE1 <- "-157.31433" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "3" SELRPN> 1 atoms have been selected out of 595 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "42" Parameter: I2 <- "42" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "3" Parameter: II -> "3" SELRPN> 1 atoms have been selected out of 595 SELRPN> 594 atoms have been selected out of 595 INTER: Normal Atom Nonbondselected 101 from a total of 63480 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 2 -84.36526 -68.99335 0.25921 INTE EXTERN> -0.06882 -84.29644 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-84.2964379" Parameter: ENE2 <- "-84.2964379" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-157.31433" Parameter: ENE2 -> "-84.2964379" Comparing "-157.31433" and "-84.2964379". 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 -> "3" SELRPN> 0 atoms have been selected out of 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "4" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 595 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 -> "4" SELRPN> 1 atoms have been selected out of 595 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "56" Parameter: I1 <- "56" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "4" Parameter: II -> "4" SELRPN> 1 atoms have been selected out of 595 SELRPN> 594 atoms have been selected out of 595 INTER: Normal Atom Nonbondselected 78 from a total of 63480 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 3 -65.82221 -18.54305 0.19720 INTE EXTERN> -0.27152 -65.55068 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-65.5506813" Parameter: ENE1 <- "-65.5506813" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "4" SELRPN> 1 atoms have been selected out of 595 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "57" Parameter: I2 <- "57" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "4" Parameter: II -> "4" SELRPN> 1 atoms have been selected out of 595 SELRPN> 594 atoms have been selected out of 595 INTER: Normal Atom Nonbondselected 90 from a total of 63480 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 4 -78.00257 12.18036 0.23275 INTE EXTERN> -0.05389 -77.94868 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-77.9486783" Parameter: ENE2 <- "-77.9486783" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-65.5506813" Parameter: ENE2 -> "-77.9486783" Comparing "-65.5506813" and "-77.9486783". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "56" SELRPN> 1 atoms have been selected out of 595 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 3.359000 XMAX = 3.359000 XAVE = 3.359000 YMIN = 10.202000 YMAX = 10.202000 YAVE = 10.202000 ZMIN = 1.014000 ZMAX = 1.014000 ZAVE = 1.014000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "3.359" Parameter: X1 <- "3.359" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "10.202" Parameter: Y1 <- "10.202" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "1.014" Parameter: Z1 <- "1.014" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "57" SELRPN> 1 atoms have been selected out of 595 STATISTICS FOR 1 SELECTED ATOMS: XMIN = 3.672000 XMAX = 3.672000 XAVE = 3.672000 YMIN = 11.747000 YMAX = 11.747000 YAVE = 11.747000 ZMIN = 2.509000 ZMAX = 2.509000 ZAVE = 2.509000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "3.672" Parameter: X2 <- "3.672" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "11.747" Parameter: Y2 <- "11.747" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "2.509" Parameter: Z2 <- "2.509" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "3.672" Parameter: I1 -> "56" SELRPN> 1 atoms have been selected out of 595 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "11.747" Parameter: I1 -> "56" SELRPN> 1 atoms have been selected out of 595 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "2.509" Parameter: I1 -> "56" SELRPN> 1 atoms have been selected out of 595 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "3.359" Parameter: I2 -> "57" SELRPN> 1 atoms have been selected out of 595 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "10.202" Parameter: I2 -> "57" SELRPN> 1 atoms have been selected out of 595 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "1.014" Parameter: I2 -> "57" SELRPN> 1 atoms have been selected out of 595 CHARMM> CHARMM> endif CHARMM> 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "5" and "37". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "5" SELRPN> 12 atoms have been selected out of 595 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 -> "5" SELRPN> 1 atoms have been selected out of 595 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "68" Parameter: I1 <- "68" CHARMM> inter sele ires @ii .and. type OD1 end - CHARMM> sele .not. ( ires @ii .and. type OD1 ) end Parameter: II -> "5" Parameter: II -> "5" UPDECI: Nonbond update at step 4 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 107668 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 63474 ATOM PAIRS WERE FOUND FOR ATOM LIST 2753 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 595 SELRPN> 594 atoms have been selected out of 595 INTER: Normal Atom Nonbondselected 94 from a total of 63474 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 5 -98.18442 20.18185 0.39517 INTE EXTERN> -0.25813 -97.92629 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-97.9262888" Parameter: ENE1 <- "-97.9262888" CHARMM> define dummy sele ires @ii .and. type OD2 end Parameter: II -> "5" SELRPN> 1 atoms have been selected out of 595 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "69" Parameter: I2 <- "69" CHARMM> CHARMM> inter sele ires @ii .and. type OD2 end - CHARMM> sele .not. ( ires @ii .and. type OD2 ) end Parameter: II -> "5" Parameter: II -> "5" SELRPN> 1 atoms have been selected out of 595 SELRPN> 594 atoms have been selected out of 595 INTER: Normal Atom Nonbondselected 87 from a total of 63474 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 6 -98.15250 -0.03192 0.37131 INTE EXTERN> -0.30269 -97.84981 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-97.8498073" Parameter: ENE2 <- "-97.8498073" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-97.9262888" Parameter: ENE2 -> "-97.8498073" Comparing "-97.9262888" and "-97.8498073". 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 -> "5" SELRPN> 0 atoms have been selected out of 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "5" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "6" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "7" and "37". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "8" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "9" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "10" and "37". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "10" SELRPN> 0 atoms have been selected out of 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "10" SELRPN> 0 atoms have been selected out of 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "11" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "12" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "13" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "14" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "15" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "16" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "16" Parameter: OXT2 -> "OCT2" SELRPN> 0 atoms have been selected out of 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "17" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "18" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "19" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "20" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "21" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "22" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "23" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "24" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "25" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "26" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "27" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "28" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "29" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "30" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "31" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 15 atoms have been selected out of 595 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 -> "31" SELRPN> 1 atoms have been selected out of 595 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "510" Parameter: I1 <- "510" CHARMM> inter sele ires @ii .and. type OE1 end - CHARMM> sele .not. ( ires @ii .and. type OE1 ) end Parameter: II -> "31" Parameter: II -> "31" SELRPN> 1 atoms have been selected out of 595 SELRPN> 594 atoms have been selected out of 595 INTER: Normal Atom Nonbondselected 95 from a total of 63474 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 7 -53.54897 -44.60353 0.16793 INTE EXTERN> -0.11098 -53.43799 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-53.4379931" Parameter: ENE1 <- "-53.4379931" CHARMM> define dummy sele ires @ii .and. type OE2 end Parameter: II -> "31" SELRPN> 1 atoms have been selected out of 595 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "511" Parameter: I2 <- "511" CHARMM> inter sele ires @ii .and. type OE2 end - CHARMM> sele .not. ( ires @ii .and. type OE2 ) end Parameter: II -> "31" Parameter: II -> "31" SELRPN> 1 atoms have been selected out of 595 SELRPN> 594 atoms have been selected out of 595 INTER: Normal Atom Nonbondselected 86 from a total of 63474 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 8 -53.80446 0.25548 0.16058 INTE EXTERN> -0.20979 -53.59467 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-53.5946672" Parameter: ENE2 <- "-53.5946672" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-53.4379931" Parameter: ENE2 -> "-53.5946672" Comparing "-53.4379931" and "-53.5946672". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "510" SELRPN> 1 atoms have been selected out of 595 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -19.258000 XMAX = -19.258000 XAVE = -19.258000 YMIN = 19.050000 YMAX = 19.050000 YAVE = 19.050000 ZMIN = -3.887000 ZMAX = -3.887000 ZAVE = -3.887000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "-19.258" Parameter: X1 <- "-19.258" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "19.05" Parameter: Y1 <- "19.05" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "-3.887" Parameter: Z1 <- "-3.887" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "511" SELRPN> 1 atoms have been selected out of 595 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -17.820000 XMAX = -17.820000 XAVE = -17.820000 YMIN = 18.304000 YMAX = 18.304000 YAVE = 18.304000 ZMIN = -5.393000 ZMAX = -5.393000 ZAVE = -5.393000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "-17.82" Parameter: X2 <- "-17.82" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "18.304" Parameter: Y2 <- "18.304" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "-5.393" Parameter: Z2 <- "-5.393" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "-17.82" Parameter: I1 -> "510" SELRPN> 1 atoms have been selected out of 595 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "18.304" Parameter: I1 -> "510" SELRPN> 1 atoms have been selected out of 595 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "-5.393" Parameter: I1 -> "510" SELRPN> 1 atoms have been selected out of 595 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "-19.258" Parameter: I2 -> "511" SELRPN> 1 atoms have been selected out of 595 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "19.05" Parameter: I2 -> "511" SELRPN> 1 atoms have been selected out of 595 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "-3.887" Parameter: I2 -> "511" SELRPN> 1 atoms have been selected out of 595 CHARMM> CHARMM> endif CHARMM> 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "32" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "33" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "34" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "35" and "37". IF test evaluated as true. Performing command CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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> 1 atoms have been selected out of 595 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 -> "35" Parameter: OXT1 -> "OCT1" SELRPN> 1 atoms have been selected out of 595 CHARMM> set i1 ?selatom RDCMND substituted energy or value "?SELATOM" to "581" Parameter: I1 <- "581" CHARMM> intere sele ires @ii .and. type @oxt1 end - CHARMM> sele .not. ( ires @ii .and. type @oxt1 ) end Parameter: II -> "35" Parameter: OXT1 -> "OCT1" Parameter: II -> "35" Parameter: OXT1 -> "OCT1" UPDECI: Nonbond update at step 8 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 107668 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 63474 ATOM PAIRS WERE FOUND FOR ATOM LIST 2753 GROUP PAIRS REQUIRED ATOM SEARCHES SELRPN> 1 atoms have been selected out of 595 SELRPN> 594 atoms have been selected out of 595 INTER: Normal Atom Nonbondselected 143 from a total of 63474 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 9 -114.60712 60.80266 0.32567 INTE EXTERN> -0.30877 -114.29835 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene1 ?elec RDCMND substituted energy or value "?ELEC" to "-114.298347" Parameter: ENE1 <- "-114.298347" CHARMM> CHARMM> define dummy sele ires @ii .and. type @oxt2 end Parameter: II -> "35" Parameter: OXT2 -> "OCT2" SELRPN> 1 atoms have been selected out of 595 CHARMM> set i2 ?selatom RDCMND substituted energy or value "?SELATOM" to "582" Parameter: I2 <- "582" CHARMM> intere sele ires @ii .and. type @oxt2 end - CHARMM> sele .not. ( ires @ii .and. type @oxt2 ) end Parameter: II -> "35" Parameter: OXT2 -> "OCT2" Parameter: II -> "35" Parameter: OXT2 -> "OCT2" SELRPN> 1 atoms have been selected out of 595 SELRPN> 594 atoms have been selected out of 595 INTER: Normal Atom Nonbondselected 154 from a total of 63474 INTE ENR: Eval# ENERgy Delta-E GRMS INTE EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- INTE> 10 -144.66695 30.05984 0.49847 INTE EXTERN> -0.65206 -144.01489 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set ene2 ?elec RDCMND substituted energy or value "?ELEC" to "-144.01489" Parameter: ENE2 <- "-144.01489" CHARMM> if @ene1 .ge. @ene2 then Parameter: ENE1 -> "-114.298347" Parameter: ENE2 -> "-144.01489" Comparing "-114.298347" and "-144.01489". IF test evaluated as true. Performing command CHARMM> coor stat sele bynu @i1 end Parameter: I1 -> "581" SELRPN> 1 atoms have been selected out of 595 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -14.897000 XMAX = -14.897000 XAVE = -14.897000 YMIN = 16.487000 YMAX = 16.487000 YAVE = 16.487000 ZMIN = 8.302000 ZMAX = 8.302000 ZAVE = 8.302000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x1 ?xave RDCMND substituted energy or value "?XAVE" to "-14.897" Parameter: X1 <- "-14.897" CHARMM> set y1 ?yave RDCMND substituted energy or value "?YAVE" to "16.487" Parameter: Y1 <- "16.487" CHARMM> set z1 ?zave RDCMND substituted energy or value "?ZAVE" to "8.302" Parameter: Z1 <- "8.302" CHARMM> coor stat sele bynu @i2 end Parameter: I2 -> "582" SELRPN> 1 atoms have been selected out of 595 STATISTICS FOR 1 SELECTED ATOMS: XMIN = -13.476000 XMAX = -13.476000 XAVE = -13.476000 YMIN = 14.934000 YMAX = 14.934000 YAVE = 14.934000 ZMIN = 7.600000 ZMAX = 7.600000 ZAVE = 7.600000 WMIN = 0.000000 WMAX = 0.000000 WAVE = 0.000000 CHARMM> set x2 ?xave RDCMND substituted energy or value "?XAVE" to "-13.476" Parameter: X2 <- "-13.476" CHARMM> set y2 ?yave RDCMND substituted energy or value "?YAVE" to "14.934" Parameter: Y2 <- "14.934" CHARMM> set z2 ?zave RDCMND substituted energy or value "?ZAVE" to "7.6" Parameter: Z2 <- "7.6" CHARMM> CHARMM> scalar x set @x2 sele bynu @i1 end Parameter: X2 -> "-13.476" Parameter: I1 -> "581" SELRPN> 1 atoms have been selected out of 595 CHARMM> scalar y set @y2 sele bynu @i1 end Parameter: Y2 -> "14.934" Parameter: I1 -> "581" SELRPN> 1 atoms have been selected out of 595 CHARMM> scalar z set @z2 sele bynu @i1 end Parameter: Z2 -> "7.6" Parameter: I1 -> "581" SELRPN> 1 atoms have been selected out of 595 CHARMM> scalar x set @x1 sele bynu @i2 end Parameter: X1 -> "-14.897" Parameter: I2 -> "582" SELRPN> 1 atoms have been selected out of 595 CHARMM> scalar y set @y1 sele bynu @i2 end Parameter: Y1 -> "16.487" Parameter: I2 -> "582" SELRPN> 1 atoms have been selected out of 595 CHARMM> scalar z set @z1 sele bynu @i2 end Parameter: Z1 -> "8.302" Parameter: I2 -> "582" SELRPN> 1 atoms have been selected out of 595 CHARMM> CHARMM> endif CHARMM> endif CHARMM> CHARMM> incr ii by 1 Parameter: II <- "36" CHARMM> if ii .le. ?nres goto loop0 RDCMND substituted energy or value "?NRES" to "37" Comparing "36" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "37" and "37". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". 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 595 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" 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 "37" Comparing "38" and "37". 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 1696 exclusions and 1552 interactions(1-4) found 322 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 27 HIS NE2 . NBONDX: 207 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 3 ASP OD2 . NBONDX: 166 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 4 GLU OE2 . NBONDX: 180 atom and 0 group interactions within 12.00 A. Spin: HD , , , constructed for donor 1 5 ASP OD2 . NBONDX: 189 atom and 0 group interactions within 12.00 A. Spin: HE , , , constructed for donor 1 31 GLU OE2 . NBONDX: 302 atom and 0 group interactions within 12.00 A. Spin: HCT , , , constructed for donor 1 35 PHE OCT1. CHARMM> CHARMM> rename atom HE2 sele resn GLU .and. type HE end SELRPN> 2 atoms have been selected out of 601 FOR SEGMENT '1 ' RESIDUE '4 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' FOR SEGMENT '1 ' RESIDUE '31 ', ATOM 'HE ' IS RENAMED TO 'HE2 ' CHARMM> rename atom HD2 sele resn ASP .and. type HD end SELRPN> 2 atoms have been selected out of 601 FOR SEGMENT '1 ' RESIDUE '3 ', ATOM 'HD ' IS RENAMED TO 'HD2 ' FOR SEGMENT '1 ' RESIDUE '5 ', 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\384A7E96-1A79-42BB-8E15-937E6AF73481\Intermediate\pK\1YRF_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\384A7E96-1A79-42BB-8E15-937E6AF73481\Intermediate\pK\1YRF_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> 2 atoms have been selected out of 601 FOR SEGMENT '1 ' RESIDUE '4 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' FOR SEGMENT '1 ' RESIDUE '31 ', ATOM 'HE2 ' IS RENAMED TO 'HE ' CHARMM> rename atom HD sele resn ASP .and. type HD2 end SELRPN> 2 atoms have been selected out of 601 FOR SEGMENT '1 ' RESIDUE '3 ', ATOM 'HD2 ' IS RENAMED TO 'HD ' FOR SEGMENT '1 ' RESIDUE '5 ', 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 -> "1YRF" Parameter: F0 <- "1YRF" 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 601 CHARMM> CHARMM> CHARMM> prnlev 5 CHARMM> label no1 CHARMM> CHARMM> scalar sca1 set 0 sele all end SELRPN> 601 atoms have been selected out of 601 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 601 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 601 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 601 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 601 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 601 CHARMM> CHARMM> CHARMM> rename atom HTT1 sele ires @ii .and. type HT1 end Parameter: II -> "1" SELRPN> 1 atoms have been selected out of 601 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 601 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 601 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 601 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "1" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "1" SELRPN> 0 atoms have been selected out of 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "2" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "3" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 13 atoms have been selected out of 601 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 <- "2" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sasp ) end Parameter: IG -> "2" Parameter: II -> "3" 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 601 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "3" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "4" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 601 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 -> "4" 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 601 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "4" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "5" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 13 atoms have been selected out of 601 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 -> "5" 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 601 CHARMM> endif CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "5" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "5" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "6" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "7" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 601 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 -> "7" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 601 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "7" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "8" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "9" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "9" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "9" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "10" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "10" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "11" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "12" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "13" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "14" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 24 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "24" Comparing "24" and "0". IF test evaluated as true. Performing command CHARMM> incr ig by 1 Parameter: IG <- "6" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sarg ) end Parameter: IG -> "6" Parameter: II -> "14" 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 601 CHARMM> 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "15" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "15" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "16" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "16" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "17" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "18" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "19" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "20" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "21" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "22" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "23" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "24" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 601 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 -> "24" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 601 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "24" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "25" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "26" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "26" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "26" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "27" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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> 18 atoms have been selected out of 601 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 -> "27" SELRPN> 18 atoms have been selected out of 601 FOR SEGMENT '1 ' RESIDUE '27 ', RESNAME 'HIS ' IS RENAMED TO 'HIS ' CHARMM> incr ig by 1 Parameter: IG <- "8" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @shis ) end Parameter: IG -> "8" Parameter: II -> "27" 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 601 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "27" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "27" SELRPN> 0 atoms have been selected out of 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "28" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "29" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 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 -> "29" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 601 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "29" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "30" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 601 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 <- "10" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "10" Parameter: II -> "30" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 601 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "30" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "31" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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> 16 atoms have been selected out of 601 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 <- "11" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @sglu ) end Parameter: IG -> "11" Parameter: II -> "31" 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 601 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn LYS end Parameter: II -> "31" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "31" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. ( resn HIS .or. resn HSD .or. resn HSC ) end Parameter: II -> "31" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "32" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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> 22 atoms have been selected out of 601 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 <- "12" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( @slys ) end Parameter: IG -> "12" Parameter: II -> "32" Parameter: SLYS -> "TYPE CE .OR. TYPE NZ .OR. TYPE HZ* .OR. TYPE HE*" SELRPN> 7 atoms have been selected out of 601 CHARMM> endif CHARMM> CHARMM> define dummy sele ires @ii .and. resn ARG end Parameter: II -> "32" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "33" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "34" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define dummy sele ires @ii .and. resn TYR end Parameter: II -> "34" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> CHARMM> define SGSG sele ires @ii .and. resn CYS .and. type SG end Parameter: II -> "34" SELRPN> 0 atoms have been selected out of 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "35" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skipping command CHARMM> CHARMM> CHARMM> define dummy sele ires @ii .and. resn ASP end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> define dummy sele ires @ii .and. resn GLU end Parameter: II -> "35" SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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> 1 atoms have been selected out of 601 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 -> "35" SELRPN> 1 atoms have been selected out of 601 FOR SEGMENT '1 ' RESIDUE '35 ', ATOM 'C ' IS RENAMED TO 'CT ' CHARMM> rename atom OCC1 sele ires @ii .and. type @oxt1 end Parameter: II -> "35" Parameter: OXT1 -> "OCT1" SELRPN> 1 atoms have been selected out of 601 FOR SEGMENT '1 ' RESIDUE '35 ', ATOM 'OCT1 ' IS RENAMED TO 'OCC1 ' CHARMM> rename atom OCC2 sele ires @ii .and. type @oxt2 end Parameter: II -> "35" Parameter: OXT2 -> "OCT2" SELRPN> 1 atoms have been selected out of 601 FOR SEGMENT '1 ' RESIDUE '35 ', ATOM 'OCT2 ' IS RENAMED TO 'OCC2 ' CHARMM> incr ig by 1 Parameter: IG <- "13" CHARMM> scalar sca1 set @ig sele ires @ii .and. - CHARMM> ( type CT .or. type OCC* .or. type HCT ) end Parameter: IG -> "13" Parameter: II -> "35" SELRPN> 4 atoms have been selected out of 601 CHARMM> 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "36" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "37" and "37". 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> if ?nsel .ne. 0 goto nobnd1 RDCMND substituted energy or value "?NSEL" to "0" Comparing "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test 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 601 CHARMM> CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 601 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" 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 "37" Comparing "38" and "37". IF test evaluated as false. Skipping command CHARMM> CHARMM> if ig eq 0 then Comparing "13" 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> 601 atoms have been selected out of 601 CHARMM> scalar wmain divi 100 sele all end SELRPN> 601 atoms have been selected out of 601 CHARMM> CHARMM> CHARMM> open write form unit 1 name "1YRF.gbcoor.pdb" VOPEN> Attempting to open::1YRF.gbcoor.pdb:: OPNLGU> Unit 1 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\384A7E96-1A79-42BB-8E15-937E6AF73481\Intermediate\pK\1YRF_1\Solvent\1YRF.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 1696 exclusions and 1552 interactions(1-4) found 322 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 180301 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 135058 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> 601 atoms have been selected out of 601 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 135058 atom pairs and 3248 atom exclusions. There are 0 group pairs and 322 group exclusions. GTNBCT> CUTNB,CTOFNB,CTONNB= 990.0 980.0 980.0 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 180301 ATOM PAIRS AND 0 GROUP PAIRS General atom nonbond list generation found: 178604 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 -2093.59552 1948.92857 15.37331 ENER INTERN> 68.51364 150.60485 0.00000 76.05413 7.27678 ENER EXTERN> -255.94978 -1082.46661 0.00000 0.00000 0.00000 ENER PBEQ> 0.00000 0.00000 -1057.62853 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> !GB radii in X: CHARMM> scalar x copy GBalph sele all end SELRPN> 601 atoms have been selected out of 601 CHARMM> define dummy sele ( property x .gt. 1000 ) end SELRPN> 0 atoms have been selected out of 601 CHARMM> if ?nsel ne 0 then 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> 601 atoms have been selected out of 601 CHARMM> ! group number in Z CHARMM> scalar z copy charge sele all end SELRPN> 601 atoms have been selected out of 601 CHARMM> CHARMM> !writes the GB and CHARGE parameters in PDB style: CHARMM> CHARMM> open write form unit 1 name "1YRF.gbpar.txt" VOPEN> Attempting to open::1YRF.gbpar.txt:: OPNLGU> Unit 1 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\384A7E96-1A79-42BB-8E15-937E6AF73481\Intermediate\pK\1YRF_1\Solvent\1YRF.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 $$$$$$ New timer profile Local node$$$$$ NBONDS 0.02 Other: 0.00 List time 0.02 Other: 0.00 Dihedral energy 0.02 Other: 0.00 INTRNL energy 0.03 Other: 0.02 Energy time 0.03 Other: 0.00 Total time 0.44 Other: 0.39 $$$$$$ Average profile $$$$$ NBONDS 0.02 Other: 0.00 List time 0.02 Other: 0.00 Dihedral energy 0.02 Other: 0.00 INTRNL energy 0.03 Other: 0.02 Energy time 0.03 Other: 0.00 Total time 0.44 Other: 0.39 NORMAL TERMINATION BY NORMAL STOP MOST SEVERE WARNING WAS AT LEVEL 1 $$$$$ JOB ACCOUNTING INFORMATION $$$$$ ELAPSED TIME: 0.53 SECONDS CPU TIME: 0.48 SECONDS Checked out license feature: DS_Chemistry [for msi] (1 copy)