XPLOR-NIH version 2.0.6 
 
 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:              on: linux/intel     at:  3-Mar-04 17:53:48
 X-PLOR>remarks changed Tue Sep  2 09:48:07 CDT 2003 
 X-PLOR>remarks by jfd to include a fes residue 
 X-PLOR> 
 X-PLOR>!@generate_tmoc.inp 
 X-PLOR> 
 X-PLOR>topology reset end 
 X-PLOR>structure reset end 
 XPLOR: current counts (number in parenthesis is maximum)
 NATOM=          0(MAXA=       36000)  NBOND=          0(MAXB=       36000)
 NTHETA=         0(MAXT=       36000)  NGRP=           0(MAXGRP=     36000)
 NPHI=           0(MAXP=       60000)  NIMPHI=         0(MAXIMP=     24000)  
 NDON=           0(MAXPAD=     10000)  NACC=           0(MAXPAD=     10000)
 NNB=            0(MAXNB=      30000) 
 X-PLOR> 
 X-PLOR>topology 
 RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro 
 ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.pro opened.
 RTFRDR>remark   file topallhdg.pro  version 5.3  date 23-Sept-02 
 RTFRDR>remark      for file parallhdg.pro version 5.3 date 13-Feb-02 or later 
 RTFRDR>remark   Geometric energy function parameters for distance geometry and 
 RTFRDR>remark      simulated annealing. 
 RTFRDR>remark   Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris 
 RTFRDR>remark   This file contains modifications from M. Williams, UCL London 
 RTFRDR>remark   Last modification 16-Sept-02 
 RTFRDR> 
 RTFRDR>set echo off message off end 
 RTFRDR>end 
 X-PLOR> 
 X-PLOR>! no chain id. 
 X-PLOR>segment  name="    " 
 SEGMENT>    chain 
 CHAIN>        @TOPPAR:topallhdg5.3.pep 
 CHAIN>REMARKS  TOPH19.pep -MACRO for protein sequence 
 CHAIN>SET ECHO=FALSE END 
 CHAIN>        sequence 
 SEQUENCE>       		@1xxx.seq 
 SEQUENCE>MET 
 SEQUence-element (terminate with END) =THR 
 SEQUence-element (terminate with END) =GLU 
 SEQUence-element (terminate with END) =VAL 
 SEQUence-element (terminate with END) =TYR 
 SEQUence-element (terminate with END) =ASP 
 SEQUence-element (terminate with END) =LEU 
 SEQUence-element (terminate with END) =GLU 
 SEQUence-element (terminate with END) =ILE 
 SEQUence-element (terminate with END) =THR 
 SEQUence-element (terminate with END) =THR 
 SEQUence-element (terminate with END) =ASN 
 SEQUence-element (terminate with END) =ALA 
 SEQUence-element (terminate with END) =THR 
 SEQUence-element (terminate with END) =ASP 
 SEQUence-element (terminate with END) =PHE 
 SEQUence-element (terminate with END) =PRO 
 SEQUence-element (terminate with END) =MET 
 SEQUence-element (terminate with END) =GLU 
 SEQUence-element (terminate with END) =LYS 
 SEQUence-element (terminate with END) =LYS 
 SEQUence-element (terminate with END) =TYR 
 SEQUence-element (terminate with END) =PRO 
 SEQUence-element (terminate with END) =ALA 
 SEQUence-element (terminate with END) =GLY 
 SEQUence-element (terminate with END) =MET 
 SEQUence-element (terminate with END) =SER 
 SEQUence-element (terminate with END) =LEU 
 SEQUence-element (terminate with END) =ASN 
 SEQUence-element (terminate with END) =ASP 
 SEQUence-element (terminate with END) =LEU 
 SEQUence-element (terminate with END) =LYS 
 SEQUence-element (terminate with END) =LYS 
 SEQUence-element (terminate with END) =LYS 
 SEQUence-element (terminate with END) =LEU 
 SEQUence-element (terminate with END) =GLU 
 SEQUence-element (terminate with END) =LEU 
 SEQUence-element (terminate with END) =VAL 
 SEQUence-element (terminate with END) =VAL 
 SEQUence-element (terminate with END) =GLY 
 SEQUence-element (terminate with END) =THR 
 SEQUence-element (terminate with END) =THR 
 SEQUence-element (terminate with END) =VAL 
 SEQUence-element (terminate with END) =ASP 
 SEQUence-element (terminate with END) =SER 
 SEQUence-element (terminate with END) =MET 
 SEQUence-element (terminate with END) =ARG 
 SEQUence-element (terminate with END) =ILE 
 SEQUence-element (terminate with END) =GLN 
 SEQUence-element (terminate with END) =LEU 
 SEQUence-element (terminate with END) =PHE 
 SEQUence-element (terminate with END) =ASP 
 SEQUence-element (terminate with END) =GLY 
 SEQUence-element (terminate with END) =ASP 
 SEQUence-element (terminate with END) =ASP 
 SEQUence-element (terminate with END) =GLN 
 SEQUence-element (terminate with END) =LEU 
 SEQUence-element (terminate with END) =LYS 
 SEQUence-element (terminate with END) =GLY 
 SEQUence-element (terminate with END) =GLU 
 SEQUence-element (terminate with END) =LEU 
 SEQUence-element (terminate with END) =THR 
 SEQUence-element (terminate with END) =ASP 
 SEQUence-element (terminate with END) =GLY 
 SEQUence-element (terminate with END) =ALA 
 SEQUence-element (terminate with END) =LYS 
 SEQUence-element (terminate with END) =SER 
 SEQUence-element (terminate with END) =LEU 
 SEQUence-element (terminate with END) =LYS 
 SEQUence-element (terminate with END) =ASP 
 SEQUence-element (terminate with END) =LEU 
 SEQUence-element (terminate with END) =GLY 
 SEQUence-element (terminate with END) =VAL 
 SEQUence-element (terminate with END) =ARG 
 SEQUence-element (terminate with END) =ASP 
 SEQUence-element (terminate with END) =GLY 
 SEQUence-element (terminate with END) =TYR 
 SEQUence-element (terminate with END) =ARG 
 SEQUence-element (terminate with END) =ILE 
 SEQUence-element (terminate with END) =HIS 
 SEQUence-element (terminate with END) =ALA 
 SEQUence-element (terminate with END) =VAL 
 SEQUence-element (terminate with END) =ASP 
 SEQUence-element (terminate with END) =VAL 
 SEQUence-element (terminate with END) =THR 
 SEQUence-element (terminate with END) =GLY 
 SEQUence-element (terminate with END) =GLY 
 SEQUence-element (terminate with END) =ASN 
 SEQUence-element (terminate with END) =GLU 
 SEQUence-element (terminate with END) =ASP 
 SEQUence-element (terminate with END) =	end 
 CHAIN>    end 
 SEGMENT>end 
 SEGMNT:    90 residues were inserted into segment "    "
 XPLOR: current counts (number in parenthesis is maximum)
 NATOM=       1385(MAXA=       36000)  NBOND=       1392(MAXB=       36000)
 NTHETA=      2526(MAXT=       36000)  NGRP=          92(MAXGRP=     36000)
 NPHI=        2186(MAXP=       60000)  NIMPHI=       682(MAXIMP=     24000)  
 NDON=         155(MAXPAD=     10000)  NACC=         146(MAXPAD=     10000)
 NNB=          522(MAXNB=      30000) 
 X-PLOR> 
 X-PLOR>! removes the hydrogen on the cys-en 
 X-PLOR>! and changes the atom type from SH1E to S. 
 X-PLOR>!patch DISN reference=1=( resid 45 ) 
 X-PLOR>!           reference=2=( resid 64 ) 
 X-PLOR>!           end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>! turn peptide from trans to cis 
 X-PLOR>!patch CISP reference=nil=( resid 80 ) end 
 X-PLOR> 
 X-PLOR> 
 X-PLOR> 
 X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) 
 X-PLOR>parameter reset end 
 X-PLOR> 
 X-PLOR>parameter @TOPPAR:parallhdg5.3.pro end 
 PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations 
 PARRDR>! and standard topology. 
 PARRDR> 
 PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 
 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 
 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 
 PARRDR>remark Geometric energy function parameters for distance geometry and 
 PARRDR>remark simulated annealing. 
 PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg 
 PARRDR>remark Modifications: Mark A. Williams, UCL London 
 PARRDR> 
 PARRDR>set echo off message off end 
 CSTACK: size=    40000 used=     1535 current=        0
 HEAP:   maximum use=   892240 current use=   820272
 X-PLOR: total CPU time=      0.3300 s
 X-PLOR: entry time at 17:53:48  3-Mar-04
 X-PLOR: exit time at 17:53:48  3-Mar-04