XPLOR-NIH version 2.10-pre1 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: [unknown] on: x86/Linux at: 09-Mar-05 12:09:52 X-PLOR>struct STRUcture>PSF REMARKS The first 10 residues of GB1 XPLOR: current counts (number in parenthesis is maximum) NATOM= 176(MAXA= 200) NBOND= 176(MAXB= 200) NTHETA= 322(MAXT= 400) NGRP= 70(MAXGRP= 100) NPHI= 22(MAXP= 100) NIMPHI= 82(MAXIMP= 100) NDON= 0(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 96(MAXNB= 100) STRUcture> STRUcture>end X-PLOR> X-PLOR>coor COOR>REMARK The first 10 residues of GB1 COOR>ATOM 1 N MET 1 -14.642 2.847 -3.053 1.00 15.93 COOR>ATOM 2 HT1 MET 1 -15.524 3.189 -3.486 1.00 0.00 X-PLOR> X-PLOR> X-PLOR>param @TOPPAR:parallhdg_procheck.pro end ASSFIL: file /home/schwitrs/xplor/toppar/parallhdg_procheck.pro opened. PARRDR>remark file parallhdg_procheck.pro PARRDR>remark NOTE: these parameters are DEPRECATED. Please instead use protein.par. PARRDR>remark Changed version of parallhdg_new.pro so that the bond lengths and angles PARRDR>remark agree with what PROCHECK expects. PARRDR>remark JJK 9/14/98 PARRDR> PARRDR>! file parallhdg_new.pro PARRDR>! geometric energy function parameters for distance geometry and PARRDR>! simulated annealing. Modified by G.M.C. to have sigma's of Param19x and parafloat PARRDR> PARRDR>set message off echo off end PARRDR> end X-PLOR> X-PLOR>param nbonds NBDSET> nbxmod -4 NBDSET> repel 2.0 NBDSET> rcon 1.0 NBDSET>end end X-PLOR> X-PLOR>flags exclude * include vdw end X-PLOR> X-PLOR>constraints interaction (all)(all) weights vdw 1.0 end end SELRPN: 176 atoms have been selected out of 176 SELRPN: 176 atoms have been selected out of 176 X-PLOR> X-PLOR>energy end MAKINB: mode -4 found 954 exclusions, 0 interactions(1-4) and 498 GB exclusions --------------- cycle= 1 -------------------------------------------------- | Etotal =712897.516 grad(E)=2272.614 E(VDW )=712897.516 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>constraints CONS> interaction (chem CT) (all) weights vdw 0.0 end SELRPN: 37 atoms have been selected out of 176 SELRPN: 176 atoms have been selected out of 176 CONS> interaction (not chem CT) (not chem CT) weights vdw 1.0 end SELRPN: 139 atoms have been selected out of 176 SELRPN: 139 atoms have been selected out of 176 CONS>end X-PLOR> X-PLOR>energy end MAKINB: mode -4 found 507 exclusions, 0 interactions(1-4) and 310 GB exclusions MAKINB: mode -4 found 447 exclusions, 0 interactions(1-4) and 188 GB exclusions --------------- cycle= 2 -------------------------------------------------- | Etotal =376958.809 grad(E)=1256.277 E(VDW )=376958.809 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>constraints interaction (all)(all) weights vdw 1.0 end end SELRPN: 176 atoms have been selected out of 176 SELRPN: 176 atoms have been selected out of 176 X-PLOR> X-PLOR>energy end MAKINB: mode -4 found 954 exclusions, 0 interactions(1-4) and 498 GB exclusions --------------- cycle= 3 -------------------------------------------------- | Etotal =712897.516 grad(E)=2272.614 E(VDW )=712897.516 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>param vdwoff CT end X-PLOR> X-PLOR>energy end --------------- cycle= 4 -------------------------------------------------- | Etotal =376958.809 grad(E)=1256.277 E(VDW )=376958.809 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>stop HEAP: maximum use= 1157684 current use= 1113417 X-PLOR: total CPU time= 0.2000 s X-PLOR: entry time at 12:09:52 09-Mar-05 X-PLOR: exit time at 12:09:52 09-Mar-05