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