X-PLOR: V3.1f user: white on: sgi at: 22-Oct-96 10:03:00 Author: Axel T. Brunger Copyright: 1988-92 (Yale University), 1987 (Harvard University) X-PLOR> remarks file generate/generate.inp X-PLOR> remarks Generate structure file and hydrogens for a protein X-PLOR> X-PLOR> topology @TOPPAR:tophcsdx.pro end {*Read topology file.*} ASSFIL: file /usr/people/programs/xplor/toppar/tophcsdx.pro opened. RTFRDR>remarks file TOPPAR/tophcsdx_new.pro (5/26/92) RTFRDR>REMARKS TOPHCSDx.PRO: Original XPLOR toph19x.pro modified according to RTFRDR>REMARKS R. A. Engh and R. Huber, Acta Cryst, Sect A, 1991) RTFRDR>REMARKS with additional atom types. RTFRDR>REMARKS =============================== RTFRDR>REMARKS Charges and atom order modified for neutral GROUPs. RTFRDR>REMARKS Histidine charges set to Del Bene and Cohen sto-3g calculations. RTFRDR>REMARKS Amide charges set to match the experimental dipole moment. RTFRDR>REMARKS Default for HIStidines is the doubly protonated state RTFRDR> RTFRDR>set echo=false end RTFRDR>set echo=true end RTFRDR> RTFRDR> end {*Read topology file.*} X-PLOR> X-PLOR> parameter PARRDR> PARRDR>@TOPPAR:parhcsdx.pro {*Read empirical potential*} ASSFIL: file /usr/people/programs/xplor/toppar/parhcsdx.pro opened. PARRDR>REMARK Parameter file including bond and angle parameters PARRDR>REMARK derived from Cambridge Data Base model structures PARRDR>REMARK (R. A. Engh and R. Huber, Acta Cryst. Sect. A., 1991). PARRDR>REMARK Dihedral, improper, and non-bonded parameters taken PARRDR>REMARK from param19x (XPLOR--Axel T. Brunger, Yale University, PARRDR>REMARK BRUNGER@YALEVMS) and assigned to new atom types PARRDR>REMARK where appropriate. PARRDR> PARRDR>set echo=false end PARRDR> {*Read empirical potential*} PARRDR> {*parameter file CHARMM19 *} PARRDR> {*with modifications. *} PARRDR> PARRDR> nbonds {*This statement specifies the *} NBDSET> atom cdie shift eps=1.0 e14fac=0.4 {*nonbonded interaction energy *} NBDSET> cutnb=7.5 ctonnb=6.0 ctofnb=6.5 {*options. Note the reduced *} NBDSET> nbxmod=5 vswitch {*nonbonding cutoff to save some*} NBDSET> end {*CPU time. This statement *} PARRDR> {*overwrites the defaults in *} PARRDR> {*the parameter file. *} PARRDR> end X-PLOR> X-PLOR> segment {*Generate protein.*} SEGMENT> SEGMENT> name=" " {*This name has to match the *} SEGMENT> {*four characters in columns 73*} SEGMENT> {*through 76 in the coordinate *} SEGMENT> {*file; in XPLOR this name is *} SEGMENT> {*referred to as SEGId. *} SEGMENT> chain CHAIN> @TOPPAR:toph19.pep {*Read peptide bond file; *} ASSFIL: file /usr/people/programs/xplor/toppar/toph19.pep opened. CHAIN>REMARKS TOPH19.pep -MACRO for protein sequence CHAIN>SET ECHO=FALSE END CHAIN> {*Read peptide bond file; *} CHAIN> coordinates @Exercise1.pdb SEGMNT: sequence read from coordinate file ASSFIL: file Exercise1.pdb opened. COOR>REMARK FILENAME="positional.pdb" COOR>REMARK User: white COOR>REMARK Directory: /data2/white/nuc011Y27W/proc/ COOR>REMARK Input File: (PDB): y27w_M1b.pdb COOR>REMARK Output File: (this file): y27w_M1b.pdb COOR>REMARK DATE:21-Oct-96 15:37:36 created by user: white COOR>ATOM 1 CB LYS 6 -1.644 40.734 21.408 1.00 34.83 MAPIC: Atom numbers being modified %COOR-ERR: unrecognized command: TER ^^^ %GENRES-ERR: residue not found in topology file %PATCH-ERR: bond -C +N not found %PATCH-ERR: angle -CA -C +N not found %PATCH-ERR: angle -O -C +N not found %PATCH-ERR: angle -C +N +CA not found %PATCH-ERR: angle -C +N +H not found %PATCH-ERR: dihedral -C +N +CA +C not found %PATCH-ERR: dihedral -N -CA -C +N not found %PATCH-ERR: dihedral -CA -C +N +CA not found %PATCH-ERR: improper -C -CA +N -O not found %PATCH-ERR: improper +N -C +CA +H not found %COOR-ERR: ERROR during read MAPIC: Atom numbers being modified %CHAIN-ERR: unrecognized command: REMARK PDB ^^^ %CHAIN-ERR: unrecognized command: REMARK PDB file ^^^^ %CHAIN-ERR: unrecognized command: REMARK PDB file written ^^^^^^^ %CHAIN-ERR: unrecognized command: REMARK PDB file written by ^^ %CHAIN-ERR: unrecognized command: REMARK PDB file written by xfit( ^^^^ %CHAIN-ERR: unrecognized command: REMARK PDB file written by xfit(X ^ %CHAIN-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) ^^^^^^^^ %CHAIN-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) ^ %CHAIN-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on ^^ %CHAIN-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on Mon ^^^ %CHAIN-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on Mon Oct ^^^ %CHAIN-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on Mon Oct 21 ^^ %CHAIN-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on Mon Oct 21 16: ^^ %CHAIN-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on Mon Oct 21 16:0 ^ %CHAIN-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on Mon Oct 21 16:09: ^^ %CHAIN-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on Mon Oct 21 16:09:3 ^ %CHAIN-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on Mon Oct 21 16:09:39 ^^ %CHAIN-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on Mon Oct 21 16:09:39 1996 ^^^^ SEGMNT: 137 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 1339(MAXA= 36000) NBOND= 1359(MAXB= 36000) NTHETA= 1965(MAXT= 50000) NGRP= 138(MAXGRP= 36000) NPHI= 818(MAXP= 60000) NIMPHI= 587(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 194(MAXPAD= 10000) NNB= 0(MAXNB= 4000) SELRPN: 4 atoms have been selected out of 1339 ASSFIL: file Exercise1.pdb opened. %READC-ERR: still 5 missing coordinates (in selected subset) %COOR-ERR: unrecognized command: TER ^^^ CREAD: reading a harvard coordinate file %READC-ERR: atom 133 SER not found in molecular structure %READC-ERR: atom not found in molecular structure %COOR-ERR: ERROR during reading coordinates %COOR-ERR: unrecognized command: REMARK ^^^^^^ %COOR-ERR: unrecognized command: REMARK PDB ^^^ %COOR-ERR: unrecognized command: REMARK PDB file ^^^^ %COOR-ERR: unrecognized command: REMARK PDB file written ^^^^^^^ %COOR-ERR: unrecognized command: REMARK PDB file written by ^^ %COOR-ERR: unrecognized command: REMARK PDB file written by xfit( ^^^^ %COOR-ERR: unrecognized command: REMARK PDB file written by xfit(X ^ %COOR-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) ^^^^^^^^ %COOR-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) ^ %COOR-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on ^^ %COOR-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on Mon ^^^ %COOR-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on Mon Oct ^^^ CREAD: reading a harvard coordinate file %COOR-ERR: ERROR during reading coordinates %COOR-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on Mon Oct 21 16: ^^ %COOR-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on Mon Oct 21 16:0 ^ %COOR-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on Mon Oct 21 16:09: ^^ %COOR-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on Mon Oct 21 16:09:3 ^ CREAD: reading a harvard coordinate file %COOR-ERR: ERROR during reading coordinates %COOR-ERR: unrecognized command: REMARK PDB file written by xfit(XtalView) on Mon Oct 21 16:09:39 1996 ^^^^ %COOR-ERR: unrecognized command: flags ^^^^^ %COOR-ERR: unrecognized command: flags exclude ^^^^^^^ %COOR-ERR: unrecognized command: flags exclude vdw ^^^ %COOR-ERR: unrecognized command: flags exclude vdw elec ^^^^ SELRPN: 268 atoms have been selected out of 1339 HBUILD: dihedral PHI STePs for spin = 45.0000 HBUILD: cutoff during water acceptor search = 7.5000 HBUILD: H , , placed for donor 7 LEU N . HBUILD: H , , placed for donor 8 HIS N . HBUILD: HD1 , , placed for donor 8 HIS ND1 . HBUILD: HE2 , , placed for donor 8 HIS NE2 . HBUILD: H , , placed for donor 9 LYS N . HBUILD: H , , placed for donor 10 GLU N . HBUILD: H , , placed for donor 12 ALA N . HBUILD: H , , placed for donor 13 THR N . HBUILD: H , , placed for donor 14 LEU N . HBUILD: H , , placed for donor 15 ILE N . HBUILD: H , , placed for donor 16 LYS N . HBUILD: H , , placed for donor 17 ALA N . HBUILD: H , , placed for donor 18 ILE N . HBUILD: H , , placed for donor 19 ASP N . HBUILD: H , , placed for donor 20 GLY N . HBUILD: H , , placed for donor 21 ASP N . HBUILD: H , , placed for donor 22 THR N . HBUILD: H , , placed for donor 23 VAL N . HBUILD: H , , placed for donor 24 LYS N . HBUILD: H , , placed for donor 25 LEU N . HBUILD: H , , placed for donor 26 MET N . HBUILD: H , , placed for donor 27 TRP N . HBUILD: HE1 , , placed for donor 27 TRP NE1 . HBUILD: H , , placed for donor 28 LYS N . HBUILD: H , , placed for donor 29 GLY N . HBUILD: H , , placed for donor 30 GLN N . HBUILD: H , , placed for donor 32 MET N . HBUILD: H , , placed for donor 33 THR N . HBUILD: H , , placed for donor 34 PHE N . HBUILD: H , , placed for donor 35 ARG N . HBUILD: HE , , placed for donor 35 ARG NE . HBUILD: H , , placed for donor 36 LEU N . HBUILD: H , , placed for donor 37 LEU N . HBUILD: H , , placed for donor 38 LEU N . HBUILD: H , , placed for donor 39 VAL N . HBUILD: H , , placed for donor 40 ASP N . HBUILD: H , , placed for donor 41 THR N . HBUILD: H , , placed for donor 43 GLU N . HBUILD: H , , placed for donor 44 THR N . HBUILD: H , , placed for donor 45 LYS N . HBUILD: H , , placed for donor 46 HIS N . HBUILD: HD1 , , placed for donor 46 HIS ND1 . HBUILD: HE2 , , placed for donor 46 HIS NE2 . HBUILD: H , , placed for donor 48 LYS N . HBUILD: H , , placed for donor 49 LYS N . HBUILD: H , , placed for donor 50 GLY N . HBUILD: H , , placed for donor 51 VAL N . HBUILD: H , , placed for donor 52 GLU N . HBUILD: H , , placed for donor 53 LYS N . HBUILD: H , , placed for donor 54 TYR N . HBUILD: H , , placed for donor 55 GLY N . HBUILD: H , , placed for donor 57 GLU N . HBUILD: H , , placed for donor 58 ALA N . HBUILD: H , , placed for donor 59 SER N . HBUILD: H , , placed for donor 60 ALA N . HBUILD: H , , placed for donor 61 PHE N . HBUILD: H , , placed for donor 62 THR N . HBUILD: H , , placed for donor 63 LYS N . HBUILD: H , , placed for donor 64 LYS N . HBUILD: H , , placed for donor 65 MET N . HBUILD: H , , placed for donor 66 VAL N . HBUILD: H , , placed for donor 67 GLU N . HBUILD: H , , placed for donor 68 ASN N . HBUILD: H , , placed for donor 69 ALA N . HBUILD: H , , placed for donor 70 LYS N . HBUILD: H , , placed for donor 71 LYS N . HBUILD: H , , placed for donor 72 ILE N . HBUILD: H , , placed for donor 73 GLU N . HBUILD: H , , placed for donor 74 VAL N . HBUILD: H , , placed for donor 75 GLU N . HBUILD: H , , placed for donor 76 PHE N . HBUILD: H , , placed for donor 77 ASP N . HBUILD: H , , placed for donor 78 LYS N . HBUILD: H , , placed for donor 79 GLY N . HBUILD: H , , placed for donor 80 GLN N . HBUILD: H , , placed for donor 81 ARG N . HBUILD: HE , , placed for donor 81 ARG NE . HBUILD: H , , placed for donor 82 THR N . HBUILD: H , , placed for donor 83 ASP N . HBUILD: H , , placed for donor 84 LYS N . HBUILD: H , , placed for donor 85 TYR N . HBUILD: H , , placed for donor 86 GLY N . HBUILD: H , , placed for donor 87 ARG N . HBUILD: HE , , placed for donor 87 ARG NE . HBUILD: H , , placed for donor 88 GLY N . HBUILD: H , , placed for donor 89 LEU N . HBUILD: H , , placed for donor 90 ALA N . HBUILD: H , , placed for donor 91 ALA N . HBUILD: H , , placed for donor 92 ALA N . HBUILD: H , , placed for donor 93 ALA N . HBUILD: H , , placed for donor 94 ALA N . HBUILD: H , , placed for donor 95 ALA N . HBUILD: H , , placed for donor 96 GLY N . HBUILD: H , , placed for donor 97 LYS N . HBUILD: H , , placed for donor 98 ALA N . HBUILD: H , , placed for donor 99 VAL N . HBUILD: H , , placed for donor 100 ASN N . HBUILD: H , , placed for donor 101 GLU N . HBUILD: H , , placed for donor 102 ALA N . HBUILD: H , , placed for donor 103 LEU N . HBUILD: H , , placed for donor 104 VAL N . HBUILD: H , , placed for donor 105 ARG N . HBUILD: HE , , placed for donor 105 ARG NE . HBUILD: H , , placed for donor 106 GLN N . HBUILD: H , , placed for donor 107 GLY N . HBUILD: H , , placed for donor 108 LEU N . HBUILD: H , , placed for donor 109 ALA N . HBUILD: H , , placed for donor 110 LYS N . HBUILD: H , , placed for donor 111 VAL N . HBUILD: H , , placed for donor 112 ALA N . HBUILD: H , , placed for donor 113 TYR N . HBUILD: H , , placed for donor 114 VAL N . HBUILD: H , , placed for donor 115 TYR N . HBUILD: H , , placed for donor 116 LYS N . HBUILD: H , , placed for donor 118 ASN N . HBUILD: H , , placed for donor 119 ASN N . HBUILD: H , , placed for donor 120 THR N . HBUILD: H , , placed for donor 121 HIS N . HBUILD: HD1 , , placed for donor 121 HIS ND1 . HBUILD: HE2 , , placed for donor 121 HIS NE2 . HBUILD: H , , placed for donor 122 GLU N . HBUILD: H , , placed for donor 123 GLN N . HBUILD: H , , placed for donor 124 HIS N . HBUILD: HD1 , , placed for donor 124 HIS ND1 . HBUILD: HE2 , , placed for donor 124 HIS NE2 . HBUILD: H , , placed for donor 125 LEU N . HBUILD: H , , placed for donor 126 ARG N . HBUILD: HE , , placed for donor 126 ARG NE . HBUILD: H , , placed for donor 127 LYS N . HBUILD: H , , placed for donor 128 SER N . HBUILD: H , , placed for donor 129 GLU N . HBUILD: H , , placed for donor 130 ALA N . HBUILD: H , , placed for donor 131 GLN N . HBUILD: H , , placed for donor 132 ALA N . HBUILD: H , , placed for donor 133 LYS N . HBUILD: H , , placed for donor 134 LYS N . HBUILD: H , , placed for donor 135 GLU N . HBUILD: H , , placed for donor 136 LYS N . HBUILD: H , , placed for donor 137 LEU N . HBUILD: H , , placed for donor 138 ASN N . HBUILD: H , , placed for donor 139 ILE N . HBUILD: H , , placed for donor 140 TRP N . HBUILD: HE1 , , placed for donor 140 TRP NE1 . HBUILD: H , , placed for donor 141 SER N . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 18 intra-atom interactions NBONDS: found 16 intra-atom interactions NBONDS: found 16 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 6 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 6 interactions(1-4) NBONDS: found 71 intra-atom interactions NBONDS: found 74 intra-atom interactions NBONDS: found 77 intra-atom interactions HBUILD: HT1 ,HT2 ,HT3 , constructed (spin) for donor 6 LYS N . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 136 intra-atom interactions NBONDS: found 139 intra-atom interactions NBONDS: found 142 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 9 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2 exclusions and 2 interactions(1-4) NBONDS: found 49 intra-atom interactions NBONDS: found 48 intra-atom interactions NBONDS: found 45 intra-atom interactions NBONDS: found 40 intra-atom interactions NBONDS: found 34 intra-atom interactions NBONDS: found 33 intra-atom interactions NBONDS: found 38 intra-atom interactions NBONDS: found 43 intra-atom interactions HBUILD: HG1 , , , constructed (spin) for donor 13 THR OG1 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 81 intra-atom interactions NBONDS: found 80 intra-atom interactions NBONDS: found 78 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 16 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2 exclusions and 2 interactions(1-4) NBONDS: found 96 intra-atom interactions NBONDS: found 95 intra-atom interactions NBONDS: found 91 intra-atom interactions NBONDS: found 86 intra-atom interactions NBONDS: found 88 intra-atom interactions NBONDS: found 89 intra-atom interactions NBONDS: found 97 intra-atom interactions NBONDS: found 97 intra-atom interactions HBUILD: HG1 , , , constructed (spin) for donor 22 THR OG1 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 125 intra-atom interactions NBONDS: found 121 intra-atom interactions NBONDS: found 122 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 24 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 103 intra-atom interactions NBONDS: found 98 intra-atom interactions NBONDS: found 99 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 28 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 83 intra-atom interactions NBONDS: found 83 intra-atom interactions NBONDS: found 85 intra-atom interactions NBONDS: found 85 intra-atom interactions HBUILD: HE21,HE22, , constructed (spin) for donor 30 GLN NE2 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2 exclusions and 2 interactions(1-4) NBONDS: found 67 intra-atom interactions NBONDS: found 62 intra-atom interactions NBONDS: found 55 intra-atom interactions NBONDS: found 55 intra-atom interactions NBONDS: found 56 intra-atom interactions NBONDS: found 60 intra-atom interactions NBONDS: found 66 intra-atom interactions NBONDS: found 71 intra-atom interactions HBUILD: HG1 , , , constructed (spin) for donor 33 THR OG1 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 209 intra-atom interactions NBONDS: found 199 intra-atom interactions NBONDS: found 200 intra-atom interactions NBONDS: found 201 intra-atom interactions HBUILD: HH11,HH12, , constructed (spin) for donor 35 ARG NH1 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 160 intra-atom interactions NBONDS: found 166 intra-atom interactions NBONDS: found 164 intra-atom interactions NBONDS: found 161 intra-atom interactions HBUILD: HH21,HH22, , constructed (spin) for donor 35 ARG NH2 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2 exclusions and 2 interactions(1-4) NBONDS: found 103 intra-atom interactions NBONDS: found 103 intra-atom interactions NBONDS: found 102 intra-atom interactions NBONDS: found 108 intra-atom interactions NBONDS: found 105 intra-atom interactions NBONDS: found 104 intra-atom interactions NBONDS: found 99 intra-atom interactions NBONDS: found 100 intra-atom interactions HBUILD: HG1 , , , constructed (spin) for donor 41 THR OG1 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2 exclusions and 2 interactions(1-4) NBONDS: found 78 intra-atom interactions NBONDS: found 75 intra-atom interactions NBONDS: found 70 intra-atom interactions NBONDS: found 70 intra-atom interactions NBONDS: found 73 intra-atom interactions NBONDS: found 78 intra-atom interactions NBONDS: found 84 intra-atom interactions NBONDS: found 84 intra-atom interactions HBUILD: HG1 , , , constructed (spin) for donor 44 THR OG1 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 159 intra-atom interactions NBONDS: found 162 intra-atom interactions NBONDS: found 158 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 45 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 18 intra-atom interactions NBONDS: found 20 intra-atom interactions NBONDS: found 20 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 48 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 38 intra-atom interactions NBONDS: found 43 intra-atom interactions NBONDS: found 41 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 49 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 90 intra-atom interactions NBONDS: found 95 intra-atom interactions NBONDS: found 90 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 53 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2 exclusions and 2 interactions(1-4) NBONDS: found 57 intra-atom interactions NBONDS: found 61 intra-atom interactions NBONDS: found 61 intra-atom interactions NBONDS: found 58 intra-atom interactions NBONDS: found 54 intra-atom interactions NBONDS: found 52 intra-atom interactions NBONDS: found 53 intra-atom interactions NBONDS: found 58 intra-atom interactions HBUILD: HH , , , constructed (spin) for donor 54 TYR OH . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2 exclusions and 1 interactions(1-4) NBONDS: found 100 intra-atom interactions NBONDS: found 94 intra-atom interactions NBONDS: found 96 intra-atom interactions NBONDS: found 88 intra-atom interactions NBONDS: found 84 intra-atom interactions NBONDS: found 92 intra-atom interactions NBONDS: found 97 intra-atom interactions NBONDS: found 104 intra-atom interactions HBUILD: HG , , , constructed (spin) for donor 59 SER OG . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2 exclusions and 2 interactions(1-4) NBONDS: found 99 intra-atom interactions NBONDS: found 102 intra-atom interactions NBONDS: found 99 intra-atom interactions NBONDS: found 105 intra-atom interactions NBONDS: found 109 intra-atom interactions NBONDS: found 108 intra-atom interactions NBONDS: found 110 intra-atom interactions NBONDS: found 103 intra-atom interactions HBUILD: HG1 , , , constructed (spin) for donor 62 THR OG1 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 115 intra-atom interactions NBONDS: found 119 intra-atom interactions NBONDS: found 119 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 63 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 104 intra-atom interactions NBONDS: found 101 intra-atom interactions NBONDS: found 104 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 64 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 87 intra-atom interactions NBONDS: found 85 intra-atom interactions NBONDS: found 85 intra-atom interactions NBONDS: found 86 intra-atom interactions HBUILD: HD21,HD22, , constructed (spin) for donor 68 ASN ND2 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 52 intra-atom interactions NBONDS: found 51 intra-atom interactions NBONDS: found 51 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 70 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 52 intra-atom interactions NBONDS: found 48 intra-atom interactions NBONDS: found 51 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 71 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 96 intra-atom interactions NBONDS: found 95 intra-atom interactions NBONDS: found 95 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 78 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 61 intra-atom interactions NBONDS: found 60 intra-atom interactions NBONDS: found 59 intra-atom interactions NBONDS: found 58 intra-atom interactions HBUILD: HE21,HE22, , constructed (spin) for donor 80 GLN NE2 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 95 intra-atom interactions NBONDS: found 90 intra-atom interactions NBONDS: found 94 intra-atom interactions NBONDS: found 94 intra-atom interactions HBUILD: HH11,HH12, , constructed (spin) for donor 81 ARG NH1 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 111 intra-atom interactions NBONDS: found 110 intra-atom interactions NBONDS: found 112 intra-atom interactions NBONDS: found 116 intra-atom interactions HBUILD: HH21,HH22, , constructed (spin) for donor 81 ARG NH2 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2 exclusions and 2 interactions(1-4) NBONDS: found 75 intra-atom interactions NBONDS: found 77 intra-atom interactions NBONDS: found 72 intra-atom interactions NBONDS: found 59 intra-atom interactions NBONDS: found 55 intra-atom interactions NBONDS: found 57 intra-atom interactions NBONDS: found 61 intra-atom interactions NBONDS: found 66 intra-atom interactions HBUILD: HG1 , , , constructed (spin) for donor 82 THR OG1 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 77 intra-atom interactions NBONDS: found 72 intra-atom interactions NBONDS: found 77 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 84 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2 exclusions and 2 interactions(1-4) NBONDS: found 28 intra-atom interactions NBONDS: found 28 intra-atom interactions NBONDS: found 24 intra-atom interactions NBONDS: found 22 intra-atom interactions NBONDS: found 23 intra-atom interactions NBONDS: found 20 intra-atom interactions NBONDS: found 23 intra-atom interactions NBONDS: found 24 intra-atom interactions HBUILD: HH , , , constructed (spin) for donor 85 TYR OH . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 135 intra-atom interactions NBONDS: found 137 intra-atom interactions NBONDS: found 138 intra-atom interactions NBONDS: found 140 intra-atom interactions HBUILD: HH11,HH12, , constructed (spin) for donor 87 ARG NH1 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 136 intra-atom interactions NBONDS: found 138 intra-atom interactions NBONDS: found 141 intra-atom interactions NBONDS: found 136 intra-atom interactions HBUILD: HH21,HH22, , constructed (spin) for donor 87 ARG NH2 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 154 intra-atom interactions NBONDS: found 148 intra-atom interactions NBONDS: found 149 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 97 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 176 intra-atom interactions NBONDS: found 176 intra-atom interactions NBONDS: found 175 intra-atom interactions NBONDS: found 173 intra-atom interactions HBUILD: HD21,HD22, , constructed (spin) for donor 100 ASN ND2 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 167 intra-atom interactions NBONDS: found 167 intra-atom interactions NBONDS: found 165 intra-atom interactions NBONDS: found 167 intra-atom interactions HBUILD: HH11,HH12, , constructed (spin) for donor 105 ARG NH1 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 84 intra-atom interactions NBONDS: found 82 intra-atom interactions NBONDS: found 89 intra-atom interactions NBONDS: found 85 intra-atom interactions HBUILD: HH21,HH22, , constructed (spin) for donor 105 ARG NH2 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 94 intra-atom interactions NBONDS: found 89 intra-atom interactions NBONDS: found 90 intra-atom interactions NBONDS: found 92 intra-atom interactions HBUILD: HE21,HE22, , constructed (spin) for donor 106 GLN NE2 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 72 intra-atom interactions NBONDS: found 72 intra-atom interactions NBONDS: found 69 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 110 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2 exclusions and 2 interactions(1-4) NBONDS: found 21 intra-atom interactions NBONDS: found 18 intra-atom interactions NBONDS: found 25 intra-atom interactions NBONDS: found 35 intra-atom interactions NBONDS: found 36 intra-atom interactions NBONDS: found 34 intra-atom interactions NBONDS: found 28 intra-atom interactions NBONDS: found 22 intra-atom interactions HBUILD: HH , , , constructed (spin) for donor 113 TYR OH . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2 exclusions and 2 interactions(1-4) NBONDS: found 29 intra-atom interactions NBONDS: found 24 intra-atom interactions NBONDS: found 22 intra-atom interactions NBONDS: found 19 intra-atom interactions NBONDS: found 20 intra-atom interactions NBONDS: found 23 intra-atom interactions NBONDS: found 27 intra-atom interactions NBONDS: found 28 intra-atom interactions HBUILD: HH , , , constructed (spin) for donor 115 TYR OH . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 41 intra-atom interactions NBONDS: found 42 intra-atom interactions NBONDS: found 39 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 116 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 178 intra-atom interactions NBONDS: found 176 intra-atom interactions NBONDS: found 175 intra-atom interactions NBONDS: found 179 intra-atom interactions HBUILD: HD21,HD22, , constructed (spin) for donor 118 ASN ND2 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 142 intra-atom interactions NBONDS: found 143 intra-atom interactions NBONDS: found 144 intra-atom interactions NBONDS: found 143 intra-atom interactions HBUILD: HD21,HD22, , constructed (spin) for donor 119 ASN ND2 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2 exclusions and 2 interactions(1-4) NBONDS: found 71 intra-atom interactions NBONDS: found 78 intra-atom interactions NBONDS: found 77 intra-atom interactions NBONDS: found 77 intra-atom interactions NBONDS: found 72 intra-atom interactions NBONDS: found 64 intra-atom interactions NBONDS: found 69 intra-atom interactions NBONDS: found 68 intra-atom interactions HBUILD: HG1 , , , constructed (spin) for donor 120 THR OG1 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 92 intra-atom interactions NBONDS: found 92 intra-atom interactions NBONDS: found 95 intra-atom interactions NBONDS: found 92 intra-atom interactions HBUILD: HE21,HE22, , constructed (spin) for donor 123 GLN NE2 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 93 intra-atom interactions NBONDS: found 89 intra-atom interactions NBONDS: found 86 intra-atom interactions NBONDS: found 89 intra-atom interactions HBUILD: HH11,HH12, , constructed (spin) for donor 126 ARG NH1 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 89 intra-atom interactions NBONDS: found 89 intra-atom interactions NBONDS: found 90 intra-atom interactions NBONDS: found 94 intra-atom interactions HBUILD: HH21,HH22, , constructed (spin) for donor 126 ARG NH2 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 51 intra-atom interactions NBONDS: found 51 intra-atom interactions NBONDS: found 48 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 127 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2 exclusions and 1 interactions(1-4) NBONDS: found 83 intra-atom interactions NBONDS: found 79 intra-atom interactions NBONDS: found 83 intra-atom interactions NBONDS: found 86 intra-atom interactions NBONDS: found 88 intra-atom interactions NBONDS: found 92 intra-atom interactions NBONDS: found 91 intra-atom interactions NBONDS: found 84 intra-atom interactions HBUILD: HG , , , constructed (spin) for donor 128 SER OG . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 119 intra-atom interactions NBONDS: found 117 intra-atom interactions NBONDS: found 120 intra-atom interactions NBONDS: found 121 intra-atom interactions HBUILD: HE21,HE22, , constructed (spin) for donor 131 GLN NE2 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 104 intra-atom interactions NBONDS: found 102 intra-atom interactions NBONDS: found 106 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 133 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 80 intra-atom interactions NBONDS: found 77 intra-atom interactions NBONDS: found 80 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 134 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9 exclusions and 3 interactions(1-4) NBONDS: found 36 intra-atom interactions NBONDS: found 39 intra-atom interactions NBONDS: found 36 intra-atom interactions HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 136 LYS NZ . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5 exclusions and 4 interactions(1-4) NBONDS: found 137 intra-atom interactions NBONDS: found 135 intra-atom interactions NBONDS: found 141 intra-atom interactions NBONDS: found 135 intra-atom interactions HBUILD: HD21,HD22, , constructed (spin) for donor 138 ASN ND2 . NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 2 exclusions and 1 interactions(1-4) NBONDS: found 58 intra-atom interactions NBONDS: found 52 intra-atom interactions NBONDS: found 49 intra-atom interactions NBONDS: found 50 intra-atom interactions NBONDS: found 54 intra-atom interactions NBONDS: found 60 intra-atom interactions NBONDS: found 62 intra-atom interactions NBONDS: found 62 intra-atom interactions HBUILD: HG , , , constructed (spin) for donor 141 SER OG . SELRPN: 1071 atoms have been selected out of 1339 POWELL: number of degrees of freedom= 804 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 3324 exclusions and 2360 interactions(1-4) NBONDS: found 45185 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-1680.322 grad(E)=50.908 E(BOND)=390.664 E(ANGL)=784.265 | | E(DIHE)=704.652 E(IMPR)=282.153 E(VDW )=-136.611 E(ELEC)=-3705.444 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0002 ----------------------- | Etotal =-1685.015 grad(E)=50.880 E(BOND)=390.836 E(ANGL)=784.270 | | E(DIHE)=704.368 E(IMPR)=282.158 E(VDW )=-138.096 E(ELEC)=-3708.552 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0016 ----------------------- | Etotal =-1699.575 grad(E)=50.824 E(BOND)=405.254 E(ANGL)=785.605 | | E(DIHE)=702.607 E(IMPR)=282.484 E(VDW )=-146.310 E(ELEC)=-3729.214 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0019 ----------------------- | Etotal =-1716.505 grad(E)=50.813 E(BOND)=401.908 E(ANGL)=791.215 | | E(DIHE)=699.930 E(IMPR)=283.883 E(VDW )=-144.969 E(ELEC)=-3748.472 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0027 ----------------------- | Etotal =-1725.240 grad(E)=50.861 E(BOND)=401.015 E(ANGL)=806.662 | | E(DIHE)=697.007 E(IMPR)=287.762 E(VDW )=-142.072 E(ELEC)=-3775.613 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0046 ----------------------- | Etotal =-1712.520 grad(E)=51.103 E(BOND)=405.654 E(ANGL)=830.825 | | E(DIHE)=690.780 E(IMPR)=297.336 E(VDW )=-151.330 E(ELEC)=-3785.786 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0017 ----------------------- | Etotal =-1732.165 grad(E)=50.872 E(BOND)=394.768 E(ANGL)=814.169 | | E(DIHE)=694.446 E(IMPR)=290.650 E(VDW )=-146.981 E(ELEC)=-3779.217 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0017 ----------------------- | Etotal =-1736.605 grad(E)=50.872 E(BOND)=395.006 E(ANGL)=812.830 | | E(DIHE)=692.108 E(IMPR)=291.678 E(VDW )=-146.956 E(ELEC)=-3781.270 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0049 ----------------------- | Etotal =-1742.086 grad(E)=50.906 E(BOND)=398.271 E(ANGL)=811.840 | | E(DIHE)=686.095 E(IMPR)=295.339 E(VDW )=-146.506 E(ELEC)=-3787.125 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0043 ----------------------- | Etotal =-1741.903 grad(E)=50.893 E(BOND)=403.437 E(ANGL)=813.223 | | E(DIHE)=677.894 E(IMPR)=299.430 E(VDW )=-138.896 E(ELEC)=-3796.992 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0021 ----------------------- | Etotal =-1747.033 grad(E)=50.870 E(BOND)=397.589 E(ANGL)=811.872 | | E(DIHE)=681.537 E(IMPR)=297.266 E(VDW )=-143.306 E(ELEC)=-3791.992 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0021 ----------------------- | Etotal =-1751.048 grad(E)=50.859 E(BOND)=397.087 E(ANGL)=811.490 | | E(DIHE)=679.043 E(IMPR)=296.955 E(VDW )=-143.984 E(ELEC)=-3791.640 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0044 ----------------------- | Etotal =-1754.430 grad(E)=50.858 E(BOND)=397.363 E(ANGL)=812.070 | | E(DIHE)=675.288 E(IMPR)=296.885 E(VDW )=-145.213 E(ELEC)=-3790.823 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0046 ----------------------- | Etotal =-1750.141 grad(E)=50.917 E(BOND)=404.646 E(ANGL)=816.450 | | E(DIHE)=672.546 E(IMPR)=293.759 E(VDW )=-139.727 E(ELEC)=-3797.814 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0018 ----------------------- | Etotal =-1757.369 grad(E)=50.850 E(BOND)=397.385 E(ANGL)=813.284 | | E(DIHE)=673.582 E(IMPR)=295.572 E(VDW )=-143.587 E(ELEC)=-3793.605 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0018 ----------------------- | Etotal =-1759.478 grad(E)=50.843 E(BOND)=395.262 E(ANGL)=811.606 | | E(DIHE)=672.879 E(IMPR)=293.743 E(VDW )=-143.161 E(ELEC)=-3789.807 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0012 ----------------------- | Etotal =-1759.887 grad(E)=50.846 E(BOND)=394.276 E(ANGL)=810.541 | | E(DIHE)=672.560 E(IMPR)=292.784 E(VDW )=-142.801 E(ELEC)=-3787.248 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0031 ----------------------- | Etotal =-1761.711 grad(E)=50.827 E(BOND)=396.477 E(ANGL)=806.378 | | E(DIHE)=671.906 E(IMPR)=290.217 E(VDW )=-144.126 E(ELEC)=-3782.561 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0005 ----------------------- | Etotal =-1761.776 grad(E)=50.828 E(BOND)=395.963 E(ANGL)=806.975 | | E(DIHE)=671.957 E(IMPR)=290.575 E(VDW )=-143.946 E(ELEC)=-3783.299 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0026 ----------------------- | Etotal =-1762.899 grad(E)=50.820 E(BOND)=396.354 E(ANGL)=804.585 | | E(DIHE)=671.536 E(IMPR)=289.338 E(VDW )=-143.952 E(ELEC)=-3780.760 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-1762.913 grad(E)=50.820 E(BOND)=396.434 E(ANGL)=804.307 | | E(DIHE)=671.502 E(IMPR)=289.218 E(VDW )=-143.939 E(ELEC)=-3780.435 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0029 ----------------------- | Etotal =-1763.177 grad(E)=50.827 E(BOND)=394.949 E(ANGL)=803.572 | | E(DIHE)=671.317 E(IMPR)=289.156 E(VDW )=-143.235 E(ELEC)=-3778.937 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0009 ----------------------- | Etotal =-1763.241 grad(E)=50.824 E(BOND)=395.300 E(ANGL)=803.787 | | E(DIHE)=671.365 E(IMPR)=289.162 E(VDW )=-143.457 E(ELEC)=-3779.398 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0020 ----------------------- | Etotal =-1763.525 grad(E)=50.826 E(BOND)=395.334 E(ANGL)=803.780 | | E(DIHE)=671.231 E(IMPR)=289.271 E(VDW )=-143.663 E(ELEC)=-3779.477 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0037 ----------------------- | Etotal =-1763.726 grad(E)=50.832 E(BOND)=395.461 E(ANGL)=803.900 | | E(DIHE)=671.026 E(IMPR)=289.497 E(VDW )=-143.997 E(ELEC)=-3779.613 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0057 ----------------------- | Etotal =-1763.185 grad(E)=50.830 E(BOND)=396.927 E(ANGL)=804.031 | | E(DIHE)=670.669 E(IMPR)=290.157 E(VDW )=-143.243 E(ELEC)=-3781.727 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0017 ----------------------- | Etotal =-1763.848 grad(E)=50.829 E(BOND)=395.692 E(ANGL)=803.918 | | E(DIHE)=670.904 E(IMPR)=289.683 E(VDW )=-143.793 E(ELEC)=-3780.252 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0017 ----------------------- | Etotal =-1763.900 grad(E)=50.829 E(BOND)=395.681 E(ANGL)=803.829 | | E(DIHE)=670.830 E(IMPR)=289.792 E(VDW )=-143.873 E(ELEC)=-3780.158 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0034 ----------------------- | Etotal =-1763.940 grad(E)=50.829 E(BOND)=395.671 E(ANGL)=803.675 | | E(DIHE)=670.696 E(IMPR)=290.018 E(VDW )=-144.027 E(ELEC)=-3779.973 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0051 ----------------------- | Etotal =-1763.919 grad(E)=50.829 E(BOND)=395.467 E(ANGL)=803.473 | | E(DIHE)=670.461 E(IMPR)=290.337 E(VDW )=-144.896 E(ELEC)=-3778.761 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0023 ----------------------- | Etotal =-1763.978 grad(E)=50.829 E(BOND)=395.550 E(ANGL)=803.579 | | E(DIHE)=670.589 E(IMPR)=290.157 E(VDW )=-144.421 E(ELEC)=-3779.433 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0023 ----------------------- | Etotal =-1764.015 grad(E)=50.828 E(BOND)=395.529 E(ANGL)=803.561 | | E(DIHE)=670.491 E(IMPR)=290.248 E(VDW )=-144.332 E(ELEC)=-3779.512 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-1764.020 grad(E)=50.828 E(BOND)=395.522 E(ANGL)=803.553 | | E(DIHE)=670.436 E(IMPR)=290.306 E(VDW )=-144.280 E(ELEC)=-3779.558 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0036 ----------------------- | Etotal =-1764.065 grad(E)=50.827 E(BOND)=395.746 E(ANGL)=803.750 | | E(DIHE)=670.308 E(IMPR)=290.319 E(VDW )=-144.416 E(ELEC)=-3779.771 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0015 ----------------------- | Etotal =-1764.069 grad(E)=50.827 E(BOND)=395.843 E(ANGL)=803.833 | | E(DIHE)=670.257 E(IMPR)=290.325 E(VDW )=-144.471 E(ELEC)=-3779.857 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0030 ----------------------- | Etotal =-1764.113 grad(E)=50.827 E(BOND)=395.532 E(ANGL)=804.220 | | E(DIHE)=670.077 E(IMPR)=290.308 E(VDW )=-144.297 E(ELEC)=-3779.952 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0003 ----------------------- | Etotal =-1764.113 grad(E)=50.827 E(BOND)=395.561 E(ANGL)=804.180 | | E(DIHE)=670.094 E(IMPR)=290.308 E(VDW )=-144.315 E(ELEC)=-3779.942 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0027 ----------------------- | Etotal =-1764.138 grad(E)=50.827 E(BOND)=395.552 E(ANGL)=804.294 | | E(DIHE)=670.039 E(IMPR)=290.261 E(VDW )=-144.330 E(ELEC)=-3779.955 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0027 ----------------------- | Etotal =-1764.147 grad(E)=50.827 E(BOND)=395.550 E(ANGL)=804.416 | | E(DIHE)=669.985 E(IMPR)=290.213 E(VDW )=-144.344 E(ELEC)=-3779.967 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0031 ----------------------- | Etotal =-1764.167 grad(E)=50.830 E(BOND)=395.616 E(ANGL)=804.515 | | E(DIHE)=669.882 E(IMPR)=290.096 E(VDW )=-144.404 E(ELEC)=-3779.873 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum SELRPN: 0 atoms have been selected out of 1339 ASSFIL: file generate.pdb opened. ASSFIL: file generate.psf opened. CSTACK: size= 40000 used= 1490 current= 0 HEAP: maximum use= 158800 current use= 0 PRIEND: 1 levels not terminated LEVEL= 1 KEY=X-PLOR> ACTION=GO X-PLOR: total CPU time= 10.8748 s X-PLOR: entry time at 10:03:00 22-Oct-96 X-PLOR: exit time at 10:03:11 22-Oct-96