============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.1 Status: Developmental version ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. Copyright (c) 1997-1999 Yale University ============================================================ Running on machine: cesg-master.biochem.wisc.edu (Linux,32-bit) Program started by: lytle Program started at: 17:59:09 on 3-Mar-04 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>define( DEFINE>{* selection of atoms other than hydrogens for which coordinates DEFINE> will be generated *} DEFINE>{* to generate coordinates for all unknown atoms use: (not(known)) *} DEFINE>{===>} atom_build=(not(known)); DEFINE>{============================= output files ================================} DEFINE> DEFINE>{* input coordinate file *} DEFINE>{===>} coordinate_infile="1xxx_6.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_6_cns.pdb"; DEFINE>) CNSsolve> CNSsolve> checkversion 1.1 Program version= 1.1 File version= 1.1 CNSsolve> CNSsolve> evaluate ($log_level=verbose) Assuming literal string "VERBOSE" EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string) CNSsolve> evaluate ($par_nonbonded="PROLSQ") EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string) CNSsolve> CNSsolve> !@generateProtonsJFD.inp CNSsolve> CNSsolve>{===========================================================================} CNSsolve>{ things below this line do not need to be changed } CNSsolve>{===========================================================================} CNSsolve> CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003 CNSsolve>remarks by jfd to include a fes residue CNSsolve> CNSsolve>!@generate_tmoc.inp CNSsolve> CNSsolve>topology reset end CNSsolve>structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000) -> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000) -> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000) -> NNB= 0(MAXNB= 40000) CNSsolve> CNSsolve>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 CNSsolve> CNSsolve>! no chain id. CNSsolve>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 SEGMNT: 90 residues were inserted into segment " " CHAIN> end SEGMENT>end Status of internal molecular topology database: -> NATOM= 1385(MAXA= 40000) NBOND= 1392(MAXB= 40000) -> NTHETA= 2526(MAXT= 80000) NGRP= 92(MAXGRP= 40000) -> NPHI= 2186(MAXP= 80000) NIMPHI= 682(MAXIMP= 40000) -> NNB= 522(MAXNB= 40000) CNSsolve> CNSsolve>! turn peptide from trans to cis CNSsolve>!patch CISP reference=nil=( resid 80 ) end CNSsolve> CNSsolve>coor @&coordinate_infile COOR>HEADER Structures from CYANA 03-03-2004 COOR>REMARK model 6 COOR>ATOM 8036 N MET A 1 1.325 0.000 0.000 1.00 0.00 %READC-ERR: atom 1 MET HN not found in molecular structure %READC-ERR: atom 1 MET 2HB not found in molecular structure %READC-ERR: atom 1 MET 3HB not found in molecular structure %READC-ERR: atom 1 MET QB not found in molecular structure %READC-ERR: atom 1 MET 2HG not found in molecular structure %READC-ERR: atom 1 MET 3HG not found in molecular structure %READC-ERR: atom 1 MET QG not found in molecular structure %READC-ERR: atom 1 MET QE not found in molecular structure %READC-ERR: atom 1 MET 1HE not found in molecular structure %READC-ERR: atom 1 MET 2HE not found in molecular structure %READC-ERR: atom 1 MET 3HE not found in molecular structure %READC-ERR: atom 2 THR QG2 not found in molecular structure %READC-ERR: atom 2 THR 1HG2 not found in molecular structure %READC-ERR: atom 2 THR 2HG2 not found in molecular structure %READC-ERR: atom 2 THR 3HG2 not found in molecular structure %READC-ERR: atom 3 GLU 2HB not found in molecular structure %READC-ERR: atom 3 GLU 3HB not found in molecular structure %READC-ERR: atom 3 GLU QB not found in molecular structure %READC-ERR: atom 3 GLU 2HG not found in molecular structure %READC-ERR: atom 3 GLU 3HG not found in molecular structure %READC-ERR: atom 3 GLU QG not found in molecular structure %READC-ERR: atom 4 VAL QG1 not found in molecular structure %READC-ERR: atom 4 VAL QG2 not found in molecular structure %READC-ERR: atom 4 VAL 1HG1 not found in molecular structure %READC-ERR: atom 4 VAL 2HG1 not found in molecular structure %READC-ERR: atom 4 VAL 3HG1 not found in molecular structure %READC-ERR: atom 4 VAL 1HG2 not found in molecular structure %READC-ERR: atom 4 VAL 2HG2 not found in molecular structure %READC-ERR: atom 4 VAL 3HG2 not found in molecular structure %READC-ERR: atom 4 VAL QQG not found in molecular structure %READC-ERR: atom 5 TYR 2HB not found in molecular structure %READC-ERR: atom 5 TYR 3HB not found in molecular structure %READC-ERR: atom 5 TYR QB not found in molecular structure %READC-ERR: atom 5 TYR QD not found in molecular structure %READC-ERR: atom 5 TYR QE not found in molecular structure %READC-ERR: atom 5 TYR QR not found in molecular structure %READC-ERR: atom 6 ASP 2HB not found in molecular structure %READC-ERR: atom 6 ASP 3HB not found in molecular structure %READC-ERR: atom 6 ASP QB not found in molecular structure %READC-ERR: atom 7 LEU 2HB not found in molecular structure %READC-ERR: atom 7 LEU 3HB not found in molecular structure %READC-ERR: atom 7 LEU QB not found in molecular structure %READC-ERR: atom 7 LEU QD1 not found in molecular structure %READC-ERR: atom 7 LEU QD2 not found in molecular structure %READC-ERR: atom 7 LEU 1HD1 not found in molecular structure %READC-ERR: atom 7 LEU 2HD1 not found in molecular structure %READC-ERR: atom 7 LEU 3HD1 not found in molecular structure %READC-ERR: atom 7 LEU 1HD2 not found in molecular structure %READC-ERR: atom 7 LEU 2HD2 not found in molecular structure %READC-ERR: atom 7 LEU 3HD2 not found in molecular structure %READC-ERR: atom 7 LEU QQD not found in molecular structure %READC-ERR: atom 8 GLU 2HB not found in molecular structure %READC-ERR: atom 8 GLU 3HB not found in molecular structure %READC-ERR: atom 8 GLU QB not found in molecular structure %READC-ERR: atom 8 GLU 2HG not found in molecular structure %READC-ERR: atom 8 GLU 3HG not found in molecular structure %READC-ERR: atom 8 GLU QG not found in molecular structure %READC-ERR: atom 9 ILE QG2 not found in molecular structure %READC-ERR: atom 9 ILE 1HG2 not found in molecular structure %READC-ERR: atom 9 ILE 2HG2 not found in molecular structure %READC-ERR: atom 9 ILE 3HG2 not found in molecular structure %READC-ERR: atom 9 ILE 2HG1 not found in molecular structure %READC-ERR: atom 9 ILE 3HG1 not found in molecular structure %READC-ERR: atom 9 ILE QG1 not found in molecular structure %READC-ERR: atom 9 ILE QD1 not found in molecular structure %READC-ERR: atom 9 ILE 1HD1 not found in molecular structure %READC-ERR: atom 9 ILE 2HD1 not found in molecular structure %READC-ERR: atom 9 ILE 3HD1 not found in molecular structure %READC-ERR: atom 10 THR QG2 not found in molecular structure %READC-ERR: atom 10 THR 1HG2 not found in molecular structure %READC-ERR: atom 10 THR 2HG2 not found in molecular structure %READC-ERR: atom 10 THR 3HG2 not found in molecular structure %READC-ERR: atom 11 THR QG2 not found in molecular structure %READC-ERR: atom 11 THR 1HG2 not found in molecular structure %READC-ERR: atom 11 THR 2HG2 not found in molecular structure %READC-ERR: atom 11 THR 3HG2 not found in molecular structure %READC-ERR: atom 12 ASN 2HB not found in molecular structure %READC-ERR: atom 12 ASN 3HB not found in molecular structure %READC-ERR: atom 12 ASN QB not found in molecular structure %READC-ERR: atom 12 ASN 1HD2 not found in molecular structure %READC-ERR: atom 12 ASN 2HD2 not found in molecular structure %READC-ERR: atom 12 ASN QD2 not found in molecular structure %READC-ERR: atom 13 ALA QB not found in molecular structure %READC-ERR: atom 13 ALA 1HB not found in molecular structure %READC-ERR: atom 13 ALA 2HB not found in molecular structure %READC-ERR: atom 13 ALA 3HB not found in molecular structure %READC-ERR: atom 14 THR QG2 not found in molecular structure %READC-ERR: atom 14 THR 1HG2 not found in molecular structure %READC-ERR: atom 14 THR 2HG2 not found in molecular structure %READC-ERR: atom 14 THR 3HG2 not found in molecular structure %READC-ERR: atom 15 ASP 2HB not found in molecular structure %READC-ERR: atom 15 ASP 3HB not found in molecular structure %READC-ERR: atom 15 ASP QB not found in molecular structure %READC-ERR: atom 16 PHE 2HB not found in molecular structure %READC-ERR: atom 16 PHE 3HB not found in molecular structure %READC-ERR: atom 16 PHE QB not found in molecular structure %READC-ERR: atom 16 PHE QD not found in molecular structure %READC-ERR: atom 16 PHE QE not found in molecular structure %READC-ERR: atom 16 PHE QR not found in molecular structure %READC-ERR: atom 17 PRO 2HB not found in molecular structure %READC-ERR: atom 17 PRO 3HB not found in molecular structure %READC-ERR: atom 17 PRO QB not found in molecular structure %READC-ERR: atom 17 PRO 2HG not found in molecular structure %READC-ERR: atom 17 PRO 3HG not found in molecular structure %READC-ERR: atom 17 PRO QG not found in molecular structure %READC-ERR: atom 17 PRO 2HD not found in molecular structure %READC-ERR: atom 17 PRO 3HD not found in molecular structure %READC-ERR: atom 17 PRO QD not found in molecular structure %READC-ERR: atom 18 MET 2HB not found in molecular structure %READC-ERR: atom 18 MET 3HB not found in molecular structure %READC-ERR: atom 18 MET QB not found in molecular structure %READC-ERR: atom 18 MET 2HG not found in molecular structure %READC-ERR: atom 18 MET 3HG not found in molecular structure %READC-ERR: atom 18 MET QG not found in molecular structure %READC-ERR: atom 18 MET QE not found in molecular structure %READC-ERR: atom 18 MET 1HE not found in molecular structure %READC-ERR: atom 18 MET 2HE not found in molecular structure %READC-ERR: atom 18 MET 3HE not found in molecular structure %READC-ERR: atom 19 GLU 2HB not found in molecular structure %READC-ERR: atom 19 GLU 3HB not found in molecular structure %READC-ERR: atom 19 GLU QB not found in molecular structure %READC-ERR: atom 19 GLU 2HG not found in molecular structure %READC-ERR: atom 19 GLU 3HG not found in molecular structure %READC-ERR: atom 19 GLU QG not found in molecular structure %READC-ERR: atom 20 LYS 2HB not found in molecular structure %READC-ERR: atom 20 LYS 3HB not found in molecular structure %READC-ERR: atom 20 LYS QB not found in molecular structure %READC-ERR: atom 20 LYS 2HG not found in molecular structure %READC-ERR: atom 20 LYS 3HG not found in molecular structure %READC-ERR: atom 20 LYS QG not found in molecular structure %READC-ERR: atom 20 LYS 2HD not found in molecular structure %READC-ERR: atom 20 LYS 3HD not found in molecular structure %READC-ERR: atom 20 LYS QD not found in molecular structure %READC-ERR: atom 20 LYS 2HE not found in molecular structure %READC-ERR: atom 20 LYS 3HE not found in molecular structure %READC-ERR: atom 20 LYS QE not found in molecular structure %READC-ERR: atom 20 LYS 1HZ not found in molecular structure %READC-ERR: atom 20 LYS 2HZ not found in molecular structure %READC-ERR: atom 20 LYS 3HZ not found in molecular structure %READC-ERR: atom 20 LYS QZ not found in molecular structure %READC-ERR: atom 21 LYS 2HB not found in molecular structure %READC-ERR: atom 21 LYS 3HB not found in molecular structure %READC-ERR: atom 21 LYS QB not found in molecular structure %READC-ERR: atom 21 LYS 2HG not found in molecular structure %READC-ERR: atom 21 LYS 3HG not found in molecular structure %READC-ERR: atom 21 LYS QG not found in molecular structure %READC-ERR: atom 21 LYS 2HD not found in molecular structure %READC-ERR: atom 21 LYS 3HD not found in molecular structure %READC-ERR: atom 21 LYS QD not found in molecular structure %READC-ERR: atom 21 LYS 2HE not found in molecular structure %READC-ERR: atom 21 LYS 3HE not found in molecular structure %READC-ERR: atom 21 LYS QE not found in molecular structure %READC-ERR: atom 21 LYS 1HZ not found in molecular structure %READC-ERR: atom 21 LYS 2HZ not found in molecular structure %READC-ERR: atom 21 LYS 3HZ not found in molecular structure %READC-ERR: atom 21 LYS QZ not found in molecular structure %READC-ERR: atom 22 TYR 2HB not found in molecular structure %READC-ERR: atom 22 TYR 3HB not found in molecular structure %READC-ERR: atom 22 TYR QB not found in molecular structure %READC-ERR: atom 22 TYR QD not found in molecular structure %READC-ERR: atom 22 TYR QE not found in molecular structure %READC-ERR: atom 22 TYR QR not found in molecular structure %READC-ERR: atom 23 PRO 2HB not found in molecular structure %READC-ERR: atom 23 PRO 3HB not found in molecular structure %READC-ERR: atom 23 PRO QB not found in molecular structure %READC-ERR: atom 23 PRO 2HG not found in molecular structure %READC-ERR: atom 23 PRO 3HG not found in molecular structure %READC-ERR: atom 23 PRO QG not found in molecular structure %READC-ERR: atom 23 PRO 2HD not found in molecular structure %READC-ERR: atom 23 PRO 3HD not found in molecular structure %READC-ERR: atom 23 PRO QD not found in molecular structure %READC-ERR: atom 24 ALA QB not found in molecular structure %READC-ERR: atom 24 ALA 1HB not found in molecular structure %READC-ERR: atom 24 ALA 2HB not found in molecular structure %READC-ERR: atom 24 ALA 3HB not found in molecular structure %READC-ERR: atom 25 GLY 1HA not found in molecular structure %READC-ERR: atom 25 GLY 2HA not found in molecular structure %READC-ERR: atom 25 GLY QA not found in molecular structure %READC-ERR: atom 26 MET 2HB not found in molecular structure %READC-ERR: atom 26 MET 3HB not found in molecular structure %READC-ERR: atom 26 MET QB not found in molecular structure %READC-ERR: atom 26 MET 2HG not found in molecular structure %READC-ERR: atom 26 MET 3HG not found in molecular structure %READC-ERR: atom 26 MET QG not found in molecular structure %READC-ERR: atom 26 MET QE not found in molecular structure %READC-ERR: atom 26 MET 1HE not found in molecular structure %READC-ERR: atom 26 MET 2HE not found in molecular structure %READC-ERR: atom 26 MET 3HE not found in molecular structure %READC-ERR: atom 27 SER 2HB not found in molecular structure %READC-ERR: atom 27 SER 3HB not found in molecular structure %READC-ERR: atom 27 SER QB not found in molecular structure %READC-ERR: atom 28 LEU 2HB not found in molecular structure %READC-ERR: atom 28 LEU 3HB not found in molecular structure %READC-ERR: atom 28 LEU QB not found in molecular structure %READC-ERR: atom 28 LEU QD1 not found in molecular structure %READC-ERR: atom 28 LEU QD2 not found in molecular structure %READC-ERR: atom 28 LEU 1HD1 not found in molecular structure %READC-ERR: atom 28 LEU 2HD1 not found in molecular structure %READC-ERR: atom 28 LEU 3HD1 not found in molecular structure %READC-ERR: atom 28 LEU 1HD2 not found in molecular structure %READC-ERR: atom 28 LEU 2HD2 not found in molecular structure %READC-ERR: atom 28 LEU 3HD2 not found in molecular structure %READC-ERR: atom 28 LEU QQD not found in molecular structure %READC-ERR: atom 29 ASN 2HB not found in molecular structure %READC-ERR: atom 29 ASN 3HB not found in molecular structure %READC-ERR: atom 29 ASN QB not found in molecular structure %READC-ERR: atom 29 ASN 1HD2 not found in molecular structure %READC-ERR: atom 29 ASN 2HD2 not found in molecular structure %READC-ERR: atom 29 ASN QD2 not found in molecular structure %READC-ERR: atom 30 ASP 2HB not found in molecular structure %READC-ERR: atom 30 ASP 3HB not found in molecular structure %READC-ERR: atom 30 ASP QB not found in molecular structure %READC-ERR: atom 31 LEU 2HB not found in molecular structure %READC-ERR: atom 31 LEU 3HB not found in molecular structure %READC-ERR: atom 31 LEU QB not found in molecular structure %READC-ERR: atom 31 LEU QD1 not found in molecular structure %READC-ERR: atom 31 LEU QD2 not found in molecular structure %READC-ERR: atom 31 LEU 1HD1 not found in molecular structure %READC-ERR: atom 31 LEU 2HD1 not found in molecular structure %READC-ERR: atom 31 LEU 3HD1 not found in molecular structure %READC-ERR: atom 31 LEU 1HD2 not found in molecular structure %READC-ERR: atom 31 LEU 2HD2 not found in molecular structure %READC-ERR: atom 31 LEU 3HD2 not found in molecular structure %READC-ERR: atom 31 LEU QQD not found in molecular structure %READC-ERR: atom 32 LYS 2HB not found in molecular structure %READC-ERR: atom 32 LYS 3HB not found in molecular structure %READC-ERR: atom 32 LYS QB not found in molecular structure %READC-ERR: atom 32 LYS 2HG not found in molecular structure %READC-ERR: atom 32 LYS 3HG not found in molecular structure %READC-ERR: atom 32 LYS QG not found in molecular structure %READC-ERR: atom 32 LYS 2HD not found in molecular structure %READC-ERR: atom 32 LYS 3HD not found in molecular structure %READC-ERR: atom 32 LYS QD not found in molecular structure %READC-ERR: atom 32 LYS 2HE not found in molecular structure %READC-ERR: atom 32 LYS 3HE not found in molecular structure %READC-ERR: atom 32 LYS QE not found in molecular structure %READC-ERR: atom 32 LYS 1HZ not found in molecular structure %READC-ERR: atom 32 LYS 2HZ not found in molecular structure %READC-ERR: atom 32 LYS 3HZ not found in molecular structure %READC-ERR: atom 32 LYS QZ not found in molecular structure %READC-ERR: atom 33 LYS 2HB not found in molecular structure %READC-ERR: atom 33 LYS 3HB not found in molecular structure %READC-ERR: atom 33 LYS QB not found in molecular structure %READC-ERR: atom 33 LYS 2HG not found in molecular structure %READC-ERR: atom 33 LYS 3HG not found in molecular structure %READC-ERR: atom 33 LYS QG not found in molecular structure %READC-ERR: atom 33 LYS 2HD not found in molecular structure %READC-ERR: atom 33 LYS 3HD not found in molecular structure %READC-ERR: atom 33 LYS QD not found in molecular structure %READC-ERR: atom 33 LYS 2HE not found in molecular structure %READC-ERR: atom 33 LYS 3HE not found in molecular structure %READC-ERR: atom 33 LYS QE not found in molecular structure %READC-ERR: atom 33 LYS 1HZ not found in molecular structure %READC-ERR: atom 33 LYS 2HZ not found in molecular structure %READC-ERR: atom 33 LYS 3HZ not found in molecular structure %READC-ERR: atom 33 LYS QZ not found in molecular structure %READC-ERR: atom 34 LYS 2HB not found in molecular structure %READC-ERR: atom 34 LYS 3HB not found in molecular structure %READC-ERR: atom 34 LYS QB not found in molecular structure %READC-ERR: atom 34 LYS 2HG not found in molecular structure %READC-ERR: atom 34 LYS 3HG not found in molecular structure %READC-ERR: atom 34 LYS QG not found in molecular structure %READC-ERR: atom 34 LYS 2HD not found in molecular structure %READC-ERR: atom 34 LYS 3HD not found in molecular structure %READC-ERR: atom 34 LYS QD not found in molecular structure %READC-ERR: atom 34 LYS 2HE not found in molecular structure %READC-ERR: atom 34 LYS 3HE not found in molecular structure %READC-ERR: atom 34 LYS QE not found in molecular structure %READC-ERR: atom 34 LYS 1HZ not found in molecular structure %READC-ERR: atom 34 LYS 2HZ not found in molecular structure %READC-ERR: atom 34 LYS 3HZ not found in molecular structure %READC-ERR: atom 34 LYS QZ not found in molecular structure %READC-ERR: atom 35 LEU 2HB not found in molecular structure %READC-ERR: atom 35 LEU 3HB not found in molecular structure %READC-ERR: atom 35 LEU QB not found in molecular structure %READC-ERR: atom 35 LEU QD1 not found in molecular structure %READC-ERR: atom 35 LEU QD2 not found in molecular structure %READC-ERR: atom 35 LEU 1HD1 not found in molecular structure %READC-ERR: atom 35 LEU 2HD1 not found in molecular structure %READC-ERR: atom 35 LEU 3HD1 not found in molecular structure %READC-ERR: atom 35 LEU 1HD2 not found in molecular structure %READC-ERR: atom 35 LEU 2HD2 not found in molecular structure %READC-ERR: atom 35 LEU 3HD2 not found in molecular structure %READC-ERR: atom 35 LEU QQD not found in molecular structure %READC-ERR: atom 36 GLU 2HB not found in molecular structure %READC-ERR: atom 36 GLU 3HB not found in molecular structure %READC-ERR: atom 36 GLU QB not found in molecular structure %READC-ERR: atom 36 GLU 2HG not found in molecular structure %READC-ERR: atom 36 GLU 3HG not found in molecular structure %READC-ERR: atom 36 GLU QG not found in molecular structure %READC-ERR: atom 37 LEU 2HB not found in molecular structure %READC-ERR: atom 37 LEU 3HB not found in molecular structure %READC-ERR: atom 37 LEU QB not found in molecular structure %READC-ERR: atom 37 LEU QD1 not found in molecular structure %READC-ERR: atom 37 LEU QD2 not found in molecular structure %READC-ERR: atom 37 LEU 1HD1 not found in molecular structure %READC-ERR: atom 37 LEU 2HD1 not found in molecular structure %READC-ERR: atom 37 LEU 3HD1 not found in molecular structure %READC-ERR: atom 37 LEU 1HD2 not found in molecular structure %READC-ERR: atom 37 LEU 2HD2 not found in molecular structure %READC-ERR: atom 37 LEU 3HD2 not found in molecular structure %READC-ERR: atom 37 LEU QQD not found in molecular structure %READC-ERR: atom 38 VAL QG1 not found in molecular structure %READC-ERR: atom 38 VAL QG2 not found in molecular structure %READC-ERR: atom 38 VAL 1HG1 not found in molecular structure %READC-ERR: atom 38 VAL 2HG1 not found in molecular structure %READC-ERR: atom 38 VAL 3HG1 not found in molecular structure %READC-ERR: atom 38 VAL 1HG2 not found in molecular structure %READC-ERR: atom 38 VAL 2HG2 not found in molecular structure %READC-ERR: atom 38 VAL 3HG2 not found in molecular structure %READC-ERR: atom 38 VAL QQG not found in molecular structure %READC-ERR: atom 39 VAL QG1 not found in molecular structure %READC-ERR: atom 39 VAL QG2 not found in molecular structure %READC-ERR: atom 39 VAL 1HG1 not found in molecular structure %READC-ERR: atom 39 VAL 2HG1 not found in molecular structure %READC-ERR: atom 39 VAL 3HG1 not found in molecular structure %READC-ERR: atom 39 VAL 1HG2 not found in molecular structure %READC-ERR: atom 39 VAL 2HG2 not found in molecular structure %READC-ERR: atom 39 VAL 3HG2 not found in molecular structure %READC-ERR: atom 39 VAL QQG not found in molecular structure %READC-ERR: atom 40 GLY 1HA not found in molecular structure %READC-ERR: atom 40 GLY 2HA not found in molecular structure %READC-ERR: atom 40 GLY QA not found in molecular structure %READC-ERR: atom 41 THR QG2 not found in molecular structure %READC-ERR: atom 41 THR 1HG2 not found in molecular structure %READC-ERR: atom 41 THR 2HG2 not found in molecular structure %READC-ERR: atom 41 THR 3HG2 not found in molecular structure %READC-ERR: atom 42 THR QG2 not found in molecular structure %READC-ERR: atom 42 THR 1HG2 not found in molecular structure %READC-ERR: atom 42 THR 2HG2 not found in molecular structure %READC-ERR: atom 42 THR 3HG2 not found in molecular structure %READC-ERR: atom 43 VAL QG1 not found in molecular structure %READC-ERR: atom 43 VAL QG2 not found in molecular structure %READC-ERR: atom 43 VAL 1HG1 not found in molecular structure %READC-ERR: atom 43 VAL 2HG1 not found in molecular structure %READC-ERR: atom 43 VAL 3HG1 not found in molecular structure %READC-ERR: atom 43 VAL 1HG2 not found in molecular structure %READC-ERR: atom 43 VAL 2HG2 not found in molecular structure %READC-ERR: atom 43 VAL 3HG2 not found in molecular structure %READC-ERR: atom 43 VAL QQG not found in molecular structure %READC-ERR: atom 44 ASP 2HB not found in molecular structure %READC-ERR: atom 44 ASP 3HB not found in molecular structure %READC-ERR: atom 44 ASP QB not found in molecular structure %READC-ERR: atom 45 SER 2HB not found in molecular structure %READC-ERR: atom 45 SER 3HB not found in molecular structure %READC-ERR: atom 45 SER QB not found in molecular structure %READC-ERR: atom 46 MET 2HB not found in molecular structure %READC-ERR: atom 46 MET 3HB not found in molecular structure %READC-ERR: atom 46 MET QB not found in molecular structure %READC-ERR: atom 46 MET 2HG not found in molecular structure %READC-ERR: atom 46 MET 3HG not found in molecular structure %READC-ERR: atom 46 MET QG not found in molecular structure %READC-ERR: atom 46 MET QE not found in molecular structure %READC-ERR: atom 46 MET 1HE not found in molecular structure %READC-ERR: atom 46 MET 2HE not found in molecular structure %READC-ERR: atom 46 MET 3HE not found in molecular structure %READC-ERR: atom 47 ARG 2HB not found in molecular structure %READC-ERR: atom 47 ARG 3HB not found in molecular structure %READC-ERR: atom 47 ARG QB not found in molecular structure %READC-ERR: atom 47 ARG 2HG not found in molecular structure %READC-ERR: atom 47 ARG 3HG not found in molecular structure %READC-ERR: atom 47 ARG QG not found in molecular structure %READC-ERR: atom 47 ARG 2HD not found in molecular structure %READC-ERR: atom 47 ARG 3HD not found in molecular structure %READC-ERR: atom 47 ARG QD not found in molecular structure %READC-ERR: atom 47 ARG 1HH1 not found in molecular structure %READC-ERR: atom 47 ARG 2HH1 not found in molecular structure %READC-ERR: atom 47 ARG QH1 not found in molecular structure %READC-ERR: atom 47 ARG 1HH2 not found in molecular structure %READC-ERR: atom 47 ARG 2HH2 not found in molecular structure %READC-ERR: atom 47 ARG QH2 not found in molecular structure %READC-ERR: atom 48 ILE QG2 not found in molecular structure %READC-ERR: atom 48 ILE 1HG2 not found in molecular structure %READC-ERR: atom 48 ILE 2HG2 not found in molecular structure %READC-ERR: atom 48 ILE 3HG2 not found in molecular structure %READC-ERR: atom 48 ILE 2HG1 not found in molecular structure %READC-ERR: atom 48 ILE 3HG1 not found in molecular structure %READC-ERR: atom 48 ILE QG1 not found in molecular structure %READC-ERR: atom 48 ILE QD1 not found in molecular structure %READC-ERR: atom 48 ILE 1HD1 not found in molecular structure %READC-ERR: atom 48 ILE 2HD1 not found in molecular structure %READC-ERR: atom 48 ILE 3HD1 not found in molecular structure %READC-ERR: atom 49 GLN 2HB not found in molecular structure %READC-ERR: atom 49 GLN 3HB not found in molecular structure %READC-ERR: atom 49 GLN QB not found in molecular structure %READC-ERR: atom 49 GLN 2HG not found in molecular structure %READC-ERR: atom 49 GLN 3HG not found in molecular structure %READC-ERR: atom 49 GLN QG not found in molecular structure %READC-ERR: atom 49 GLN 1HE2 not found in molecular structure %READC-ERR: atom 49 GLN 2HE2 not found in molecular structure %READC-ERR: atom 49 GLN QE2 not found in molecular structure %READC-ERR: atom 50 LEU 2HB not found in molecular structure %READC-ERR: atom 50 LEU 3HB not found in molecular structure %READC-ERR: atom 50 LEU QB not found in molecular structure %READC-ERR: atom 50 LEU QD1 not found in molecular structure %READC-ERR: atom 50 LEU QD2 not found in molecular structure %READC-ERR: atom 50 LEU 1HD1 not found in molecular structure %READC-ERR: atom 50 LEU 2HD1 not found in molecular structure %READC-ERR: atom 50 LEU 3HD1 not found in molecular structure %READC-ERR: atom 50 LEU 1HD2 not found in molecular structure %READC-ERR: atom 50 LEU 2HD2 not found in molecular structure %READC-ERR: atom 50 LEU 3HD2 not found in molecular structure %READC-ERR: atom 50 LEU QQD not found in molecular structure %READC-ERR: atom 51 PHE 2HB not found in molecular structure %READC-ERR: atom 51 PHE 3HB not found in molecular structure %READC-ERR: atom 51 PHE QB not found in molecular structure %READC-ERR: atom 51 PHE QD not found in molecular structure %READC-ERR: atom 51 PHE QE not found in molecular structure %READC-ERR: atom 51 PHE QR not found in molecular structure %READC-ERR: atom 52 ASP 2HB not found in molecular structure %READC-ERR: atom 52 ASP 3HB not found in molecular structure %READC-ERR: atom 52 ASP QB not found in molecular structure %READC-ERR: atom 53 GLY 1HA not found in molecular structure %READC-ERR: atom 53 GLY 2HA not found in molecular structure %READC-ERR: atom 53 GLY QA not found in molecular structure %READC-ERR: atom 54 ASP 2HB not found in molecular structure %READC-ERR: atom 54 ASP 3HB not found in molecular structure %READC-ERR: atom 54 ASP QB not found in molecular structure %READC-ERR: atom 55 ASP 2HB not found in molecular structure %READC-ERR: atom 55 ASP 3HB not found in molecular structure %READC-ERR: atom 55 ASP QB not found in molecular structure %READC-ERR: atom 56 GLN 2HB not found in molecular structure %READC-ERR: atom 56 GLN 3HB not found in molecular structure %READC-ERR: atom 56 GLN QB not found in molecular structure %READC-ERR: atom 56 GLN 2HG not found in molecular structure %READC-ERR: atom 56 GLN 3HG not found in molecular structure %READC-ERR: atom 56 GLN QG not found in molecular structure %READC-ERR: atom 56 GLN 1HE2 not found in molecular structure %READC-ERR: atom 56 GLN 2HE2 not found in molecular structure %READC-ERR: atom 56 GLN QE2 not found in molecular structure %READC-ERR: atom 57 LEU 2HB not found in molecular structure %READC-ERR: atom 57 LEU 3HB not found in molecular structure %READC-ERR: atom 57 LEU QB not found in molecular structure %READC-ERR: atom 57 LEU QD1 not found in molecular structure %READC-ERR: atom 57 LEU QD2 not found in molecular structure %READC-ERR: atom 57 LEU 1HD1 not found in molecular structure %READC-ERR: atom 57 LEU 2HD1 not found in molecular structure %READC-ERR: atom 57 LEU 3HD1 not found in molecular structure %READC-ERR: atom 57 LEU 1HD2 not found in molecular structure %READC-ERR: atom 57 LEU 2HD2 not found in molecular structure %READC-ERR: atom 57 LEU 3HD2 not found in molecular structure %READC-ERR: atom 57 LEU QQD not found in molecular structure %READC-ERR: atom 58 LYS 2HB not found in molecular structure %READC-ERR: atom 58 LYS 3HB not found in molecular structure %READC-ERR: atom 58 LYS QB not found in molecular structure %READC-ERR: atom 58 LYS 2HG not found in molecular structure %READC-ERR: atom 58 LYS 3HG not found in molecular structure %READC-ERR: atom 58 LYS QG not found in molecular structure %READC-ERR: atom 58 LYS 2HD not found in molecular structure %READC-ERR: atom 58 LYS 3HD not found in molecular structure %READC-ERR: atom 58 LYS QD not found in molecular structure %READC-ERR: atom 58 LYS 2HE not found in molecular structure %READC-ERR: atom 58 LYS 3HE not found in molecular structure %READC-ERR: atom 58 LYS QE not found in molecular structure %READC-ERR: atom 58 LYS 1HZ not found in molecular structure %READC-ERR: atom 58 LYS 2HZ not found in molecular structure %READC-ERR: atom 58 LYS 3HZ not found in molecular structure %READC-ERR: atom 58 LYS QZ not found in molecular structure %READC-ERR: atom 59 GLY 1HA not found in molecular structure %READC-ERR: atom 59 GLY 2HA not found in molecular structure %READC-ERR: atom 59 GLY QA not found in molecular structure %READC-ERR: atom 60 GLU 2HB not found in molecular structure %READC-ERR: atom 60 GLU 3HB not found in molecular structure %READC-ERR: atom 60 GLU QB not found in molecular structure %READC-ERR: atom 60 GLU 2HG not found in molecular structure %READC-ERR: atom 60 GLU 3HG not found in molecular structure %READC-ERR: atom 60 GLU QG not found in molecular structure %READC-ERR: atom 61 LEU 2HB not found in molecular structure %READC-ERR: atom 61 LEU 3HB not found in molecular structure %READC-ERR: atom 61 LEU QB not found in molecular structure %READC-ERR: atom 61 LEU QD1 not found in molecular structure %READC-ERR: atom 61 LEU QD2 not found in molecular structure %READC-ERR: atom 61 LEU 1HD1 not found in molecular structure %READC-ERR: atom 61 LEU 2HD1 not found in molecular structure %READC-ERR: atom 61 LEU 3HD1 not found in molecular structure %READC-ERR: atom 61 LEU 1HD2 not found in molecular structure %READC-ERR: atom 61 LEU 2HD2 not found in molecular structure %READC-ERR: atom 61 LEU 3HD2 not found in molecular structure %READC-ERR: atom 61 LEU QQD not found in molecular structure %READC-ERR: atom 62 THR QG2 not found in molecular structure %READC-ERR: atom 62 THR 1HG2 not found in molecular structure %READC-ERR: atom 62 THR 2HG2 not found in molecular structure %READC-ERR: atom 62 THR 3HG2 not found in molecular structure %READC-ERR: atom 63 ASP 2HB not found in molecular structure %READC-ERR: atom 63 ASP 3HB not found in molecular structure %READC-ERR: atom 63 ASP QB not found in molecular structure %READC-ERR: atom 64 GLY 1HA not found in molecular structure %READC-ERR: atom 64 GLY 2HA not found in molecular structure %READC-ERR: atom 64 GLY QA not found in molecular structure %READC-ERR: atom 65 ALA QB not found in molecular structure %READC-ERR: atom 65 ALA 1HB not found in molecular structure %READC-ERR: atom 65 ALA 2HB not found in molecular structure %READC-ERR: atom 65 ALA 3HB not found in molecular structure %READC-ERR: atom 66 LYS 2HB not found in molecular structure %READC-ERR: atom 66 LYS 3HB not found in molecular structure %READC-ERR: atom 66 LYS QB not found in molecular structure %READC-ERR: atom 66 LYS 2HG not found in molecular structure %READC-ERR: atom 66 LYS 3HG not found in molecular structure %READC-ERR: atom 66 LYS QG not found in molecular structure %READC-ERR: atom 66 LYS 2HD not found in molecular structure %READC-ERR: atom 66 LYS 3HD not found in molecular structure %READC-ERR: atom 66 LYS QD not found in molecular structure %READC-ERR: atom 66 LYS 2HE not found in molecular structure %READC-ERR: atom 66 LYS 3HE not found in molecular structure %READC-ERR: atom 66 LYS QE not found in molecular structure %READC-ERR: atom 66 LYS 1HZ not found in molecular structure %READC-ERR: atom 66 LYS 2HZ not found in molecular structure %READC-ERR: atom 66 LYS 3HZ not found in molecular structure %READC-ERR: atom 66 LYS QZ not found in molecular structure %READC-ERR: atom 67 SER 2HB not found in molecular structure %READC-ERR: atom 67 SER 3HB not found in molecular structure %READC-ERR: atom 67 SER QB not found in molecular structure %READC-ERR: atom 68 LEU 2HB not found in molecular structure %READC-ERR: atom 68 LEU 3HB not found in molecular structure %READC-ERR: atom 68 LEU QB not found in molecular structure %READC-ERR: atom 68 LEU QD1 not found in molecular structure %READC-ERR: atom 68 LEU QD2 not found in molecular structure %READC-ERR: atom 68 LEU 1HD1 not found in molecular structure %READC-ERR: atom 68 LEU 2HD1 not found in molecular structure %READC-ERR: atom 68 LEU 3HD1 not found in molecular structure %READC-ERR: atom 68 LEU 1HD2 not found in molecular structure %READC-ERR: atom 68 LEU 2HD2 not found in molecular structure %READC-ERR: atom 68 LEU 3HD2 not found in molecular structure %READC-ERR: atom 68 LEU QQD not found in molecular structure %READC-ERR: atom 69 LYS 2HB not found in molecular structure %READC-ERR: atom 69 LYS 3HB not found in molecular structure %READC-ERR: atom 69 LYS QB not found in molecular structure %READC-ERR: atom 69 LYS 2HG not found in molecular structure %READC-ERR: atom 69 LYS 3HG not found in molecular structure %READC-ERR: atom 69 LYS QG not found in molecular structure %READC-ERR: atom 69 LYS 2HD not found in molecular structure %READC-ERR: atom 69 LYS 3HD not found in molecular structure %READC-ERR: atom 69 LYS QD not found in molecular structure %READC-ERR: atom 69 LYS 2HE not found in molecular structure %READC-ERR: atom 69 LYS 3HE not found in molecular structure %READC-ERR: atom 69 LYS QE not found in molecular structure %READC-ERR: atom 69 LYS 1HZ not found in molecular structure %READC-ERR: atom 69 LYS 2HZ not found in molecular structure %READC-ERR: atom 69 LYS 3HZ not found in molecular structure %READC-ERR: atom 69 LYS QZ not found in molecular structure %READC-ERR: atom 70 ASP 2HB not found in molecular structure %READC-ERR: atom 70 ASP 3HB not found in molecular structure %READC-ERR: atom 70 ASP QB not found in molecular structure %READC-ERR: atom 71 LEU 2HB not found in molecular structure %READC-ERR: atom 71 LEU 3HB not found in molecular structure %READC-ERR: atom 71 LEU QB not found in molecular structure %READC-ERR: atom 71 LEU QD1 not found in molecular structure %READC-ERR: atom 71 LEU QD2 not found in molecular structure %READC-ERR: atom 71 LEU 1HD1 not found in molecular structure %READC-ERR: atom 71 LEU 2HD1 not found in molecular structure %READC-ERR: atom 71 LEU 3HD1 not found in molecular structure %READC-ERR: atom 71 LEU 1HD2 not found in molecular structure %READC-ERR: atom 71 LEU 2HD2 not found in molecular structure %READC-ERR: atom 71 LEU 3HD2 not found in molecular structure %READC-ERR: atom 71 LEU QQD not found in molecular structure %READC-ERR: atom 72 GLY 1HA not found in molecular structure %READC-ERR: atom 72 GLY 2HA not found in molecular structure %READC-ERR: atom 72 GLY QA not found in molecular structure %READC-ERR: atom 73 VAL QG1 not found in molecular structure %READC-ERR: atom 73 VAL QG2 not found in molecular structure %READC-ERR: atom 73 VAL 1HG1 not found in molecular structure %READC-ERR: atom 73 VAL 2HG1 not found in molecular structure %READC-ERR: atom 73 VAL 3HG1 not found in molecular structure %READC-ERR: atom 73 VAL 1HG2 not found in molecular structure %READC-ERR: atom 73 VAL 2HG2 not found in molecular structure %READC-ERR: atom 73 VAL 3HG2 not found in molecular structure %READC-ERR: atom 73 VAL QQG not found in molecular structure %READC-ERR: atom 74 ARG 2HB not found in molecular structure %READC-ERR: atom 74 ARG 3HB not found in molecular structure %READC-ERR: atom 74 ARG QB not found in molecular structure %READC-ERR: atom 74 ARG 2HG not found in molecular structure %READC-ERR: atom 74 ARG 3HG not found in molecular structure %READC-ERR: atom 74 ARG QG not found in molecular structure %READC-ERR: atom 74 ARG 2HD not found in molecular structure %READC-ERR: atom 74 ARG 3HD not found in molecular structure %READC-ERR: atom 74 ARG QD not found in molecular structure %READC-ERR: atom 74 ARG 1HH1 not found in molecular structure %READC-ERR: atom 74 ARG 2HH1 not found in molecular structure %READC-ERR: atom 74 ARG QH1 not found in molecular structure %READC-ERR: atom 74 ARG 1HH2 not found in molecular structure %READC-ERR: atom 74 ARG 2HH2 not found in molecular structure %READC-ERR: atom 74 ARG QH2 not found in molecular structure %READC-ERR: atom 75 ASP 2HB not found in molecular structure %READC-ERR: atom 75 ASP 3HB not found in molecular structure %READC-ERR: atom 75 ASP QB not found in molecular structure %READC-ERR: atom 76 GLY 1HA not found in molecular structure %READC-ERR: atom 76 GLY 2HA not found in molecular structure %READC-ERR: atom 76 GLY QA not found in molecular structure %READC-ERR: atom 77 TYR 2HB not found in molecular structure %READC-ERR: atom 77 TYR 3HB not found in molecular structure %READC-ERR: atom 77 TYR QB not found in molecular structure %READC-ERR: atom 77 TYR QD not found in molecular structure %READC-ERR: atom 77 TYR QE not found in molecular structure %READC-ERR: atom 77 TYR QR not found in molecular structure %READC-ERR: atom 78 ARG 2HB not found in molecular structure %READC-ERR: atom 78 ARG 3HB not found in molecular structure %READC-ERR: atom 78 ARG QB not found in molecular structure %READC-ERR: atom 78 ARG 2HG not found in molecular structure %READC-ERR: atom 78 ARG 3HG not found in molecular structure %READC-ERR: atom 78 ARG QG not found in molecular structure %READC-ERR: atom 78 ARG 2HD not found in molecular structure %READC-ERR: atom 78 ARG 3HD not found in molecular structure %READC-ERR: atom 78 ARG QD not found in molecular structure %READC-ERR: atom 78 ARG 1HH1 not found in molecular structure %READC-ERR: atom 78 ARG 2HH1 not found in molecular structure %READC-ERR: atom 78 ARG QH1 not found in molecular structure %READC-ERR: atom 78 ARG 1HH2 not found in molecular structure %READC-ERR: atom 78 ARG 2HH2 not found in molecular structure %READC-ERR: atom 78 ARG QH2 not found in molecular structure %READC-ERR: atom 79 ILE QG2 not found in molecular structure %READC-ERR: atom 79 ILE 1HG2 not found in molecular structure %READC-ERR: atom 79 ILE 2HG2 not found in molecular structure %READC-ERR: atom 79 ILE 3HG2 not found in molecular structure %READC-ERR: atom 79 ILE 2HG1 not found in molecular structure %READC-ERR: atom 79 ILE 3HG1 not found in molecular structure %READC-ERR: atom 79 ILE QG1 not found in molecular structure %READC-ERR: atom 79 ILE QD1 not found in molecular structure %READC-ERR: atom 79 ILE 1HD1 not found in molecular structure %READC-ERR: atom 79 ILE 2HD1 not found in molecular structure %READC-ERR: atom 79 ILE 3HD1 not found in molecular structure %READC-ERR: atom 80 HIS 2HB not found in molecular structure %READC-ERR: atom 80 HIS 3HB not found in molecular structure %READC-ERR: atom 80 HIS QB not found in molecular structure %READC-ERR: atom 81 ALA QB not found in molecular structure %READC-ERR: atom 81 ALA 1HB not found in molecular structure %READC-ERR: atom 81 ALA 2HB not found in molecular structure %READC-ERR: atom 81 ALA 3HB not found in molecular structure %READC-ERR: atom 82 VAL QG1 not found in molecular structure %READC-ERR: atom 82 VAL QG2 not found in molecular structure %READC-ERR: atom 82 VAL 1HG1 not found in molecular structure %READC-ERR: atom 82 VAL 2HG1 not found in molecular structure %READC-ERR: atom 82 VAL 3HG1 not found in molecular structure %READC-ERR: atom 82 VAL 1HG2 not found in molecular structure %READC-ERR: atom 82 VAL 2HG2 not found in molecular structure %READC-ERR: atom 82 VAL 3HG2 not found in molecular structure %READC-ERR: atom 82 VAL QQG not found in molecular structure %READC-ERR: atom 83 ASP 2HB not found in molecular structure %READC-ERR: atom 83 ASP 3HB not found in molecular structure %READC-ERR: atom 83 ASP QB not found in molecular structure %READC-ERR: atom 84 VAL QG1 not found in molecular structure %READC-ERR: atom 84 VAL QG2 not found in molecular structure %READC-ERR: atom 84 VAL 1HG1 not found in molecular structure %READC-ERR: atom 84 VAL 2HG1 not found in molecular structure %READC-ERR: atom 84 VAL 3HG1 not found in molecular structure %READC-ERR: atom 84 VAL 1HG2 not found in molecular structure %READC-ERR: atom 84 VAL 2HG2 not found in molecular structure %READC-ERR: atom 84 VAL 3HG2 not found in molecular structure %READC-ERR: atom 84 VAL QQG not found in molecular structure %READC-ERR: atom 85 THR QG2 not found in molecular structure %READC-ERR: atom 85 THR 1HG2 not found in molecular structure %READC-ERR: atom 85 THR 2HG2 not found in molecular structure %READC-ERR: atom 85 THR 3HG2 not found in molecular structure %READC-ERR: atom 86 GLY 1HA not found in molecular structure %READC-ERR: atom 86 GLY 2HA not found in molecular structure %READC-ERR: atom 86 GLY QA not found in molecular structure %READC-ERR: atom 87 GLY 1HA not found in molecular structure %READC-ERR: atom 87 GLY 2HA not found in molecular structure %READC-ERR: atom 87 GLY QA not found in molecular structure %READC-ERR: atom 88 ASN 2HB not found in molecular structure %READC-ERR: atom 88 ASN 3HB not found in molecular structure %READC-ERR: atom 88 ASN QB not found in molecular structure %READC-ERR: atom 88 ASN 1HD2 not found in molecular structure %READC-ERR: atom 88 ASN 2HD2 not found in molecular structure %READC-ERR: atom 88 ASN QD2 not found in molecular structure %READC-ERR: atom 89 GLU 2HB not found in molecular structure %READC-ERR: atom 89 GLU 3HB not found in molecular structure %READC-ERR: atom 89 GLU QB not found in molecular structure %READC-ERR: atom 89 GLU 2HG not found in molecular structure %READC-ERR: atom 89 GLU 3HG not found in molecular structure %READC-ERR: atom 89 GLU QG not found in molecular structure %READC-ERR: atom 90 ASP 2HB not found in molecular structure %READC-ERR: atom 90 ASP 3HB not found in molecular structure %READC-ERR: atom 90 ASP QB not found in molecular structure %READC-ERR: atom 90 ASP O not found in molecular structure COOR>END CNSsolve>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 SHOW: sum over selected elements = 2.000000 CNSsolve> CNSsolve> if ( $log_level = verbose ) then CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end CNSsolve> end if CNSsolve> CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1385 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 453 atoms have been selected out of 1385 CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 692 atoms have been selected out of 1385 SHOW: sum over selected elements = 692.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 692.000 (real) CNSsolve> CNSsolve> !evaluate ($tobuild=0) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 693 atoms have been selected out of 1385 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 692 atoms have been selected out of 1385 SHOW: sum over selected elements = 692.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 692.000 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 90 atoms have been selected out of 1385 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 3.054444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.05444 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 0.350000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.350000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -1.394333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.39433 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 20.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.736727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.736727 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.302909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.30291 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -5.068455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.06845 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 34.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 3.440727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.44073 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.817545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.81755 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.313545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.31355 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 49.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 0.520100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.520100 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -7.146500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.14650 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -7.650000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.65000 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 65.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = 4.698842 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.69884 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -8.227842 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.22784 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -9.434053 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.43405 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 86.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 1.195500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.19550 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -11.272400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.2724 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -13.293800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.2938 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 98.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 2.805273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.80527 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -15.124091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.1241 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -11.581091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.5811 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 117.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 1.294364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.29436 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -19.043545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.0435 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -14.858727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.8587 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 132.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.530364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.530364 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -21.793364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.7934 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -11.515364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.5154 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 151.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 2.857000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.85700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -24.767909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.7679 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -13.583364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.5834 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 165.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 2.523909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.52391 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -28.802455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.8025 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -12.622818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.6228 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 179.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 5.272200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.27220 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -32.294900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.2949 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -12.791600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.7916 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 193.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 2.107429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.10743 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -33.751714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.7517 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -13.467286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.4673 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 203.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -0.144636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.144636 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -31.094636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.0946 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -14.713182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.7132 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 217.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 1.073300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.07330 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -29.841300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.8413 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -19.259200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.2592 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 229.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -4.153000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.15300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -26.575278 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.5753 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -18.372278 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.3723 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 249.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -0.690625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.690625 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -23.739125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.7391 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -17.380750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.3808 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 263.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -3.476500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.47650 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -21.780900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.7809 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -14.408600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.4086 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 280.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.446273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.44627 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -17.697273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.6973 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -15.789000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.7890 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 295.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.544909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.54491 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -16.778364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.7784 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -10.873909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.8739 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 317.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -2.563636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.56364 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -11.533636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.5336 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -10.115364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.1154 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 339.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -0.345053 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.345053 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -15.214632 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.2146 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -6.456053 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.45605 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 360.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = 1.182750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.18275 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -10.644250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.6443 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -3.785875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.78588 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 374.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 4.855286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.85529 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -8.832429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.83243 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -4.217429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.21743 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 384.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 4.802400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.80240 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -9.314400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.31440 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -0.682800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.682800 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 391.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 3.088600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.08860 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -12.131900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.1319 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 0.929700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.929700 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 408.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 5.654222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.65422 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -14.940889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.9409 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 2.034778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.03478 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 419.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 7.360000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.36000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -17.912909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.9129 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.463909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.46391 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 438.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 7.241800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.24180 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -19.760800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.7608 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 2.966200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.96620 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 452.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 2.378400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.37840 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -18.503200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.5032 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 2.877000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.87700 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 464.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 2.509364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.50936 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -19.085455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.0855 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.837364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.83736 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 483.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 5.269182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.26918 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -23.374909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.3749 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -0.935909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.935909 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 505.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 2.379273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.37927 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -24.042818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.0428 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 3.217091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.21709 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 527.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.893818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.89382 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -22.180364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.1804 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.282273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.282273 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 549.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.932909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.932909 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -24.370909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.3709 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.623818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.62382 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 568.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 2.104273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.10427 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -27.246273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.2463 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.144818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.144818 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 583.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.391091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.39109 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -27.377000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.3770 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.880091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.880091 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 602.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -3.428000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.42800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -27.316200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.3162 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -3.603500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.60350 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 618.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -0.324100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.324100 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -30.113500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.1135 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -3.955300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.95530 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 634.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -1.095000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.09500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -31.889200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.8892 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -0.863400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.863400 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 641.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 2.190818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.19082 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -32.655818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.6558 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.416455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.41645 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 655.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 5.406182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.40618 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -32.379909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.3799 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 1.465000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.46500 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 669.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 8.250400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.25040 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -29.218200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.2182 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 1.088600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.08860 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 685.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 11.013700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.0137 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -32.670600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.6706 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 1.609400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.60940 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 697.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 8.101889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.10189 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -34.336556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.3366 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -1.501667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.50167 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 708.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 7.160600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.16060 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -30.163700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.1637 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -3.633800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.63380 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 725.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = 12.258500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.2585 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -29.587429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.5874 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -5.685500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.68550 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 749.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 9.237455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.23745 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -24.654455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.6545 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -6.065000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.06500 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 768.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 11.184273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1843 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -24.584364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.5844 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -10.153000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.1530 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 785.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 11.236455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.2365 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -19.231000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.2310 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -10.791000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.7910 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 804.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = 11.783000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.7830 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -21.782222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.7822 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -14.755444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.7554 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 824.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 12.589500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.5895 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -15.872600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.8726 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -15.151200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.1512 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 836.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 13.395600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.3956 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -14.441400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.4414 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -18.398200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.3982 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 843.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 13.165300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.1653 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -15.851900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.8519 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -22.257200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.2572 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 855.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 12.364400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.3644 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -19.349500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.3495 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -20.023100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.0231 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 867.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 16.375091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.3751 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -18.281000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.2810 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -19.211636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.2116 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 884.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 16.793182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.7932 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -21.352182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.3522 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -14.357364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.3574 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 903.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 17.068000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.0680 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -17.339182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.3392 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -11.967909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.9679 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 925.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 15.760800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.7608 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -20.630200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.6302 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -9.797200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.79720 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 932.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 14.655182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.6552 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -23.190636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.1906 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -5.827273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.82727 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 947.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 11.416545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.4165 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -20.643182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.6432 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -5.526636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.52664 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 966.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 10.827727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.8277 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -22.514182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.5142 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.160818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.16082 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 980.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 12.471300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.4713 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -18.907400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.9074 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -0.391700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.391700 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 992.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 10.299400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.2994 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -17.046600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.0466 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 3.093400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.09340 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 999.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 12.499143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.4991 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -15.242429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.2424 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 4.369429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.36943 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1009.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 12.705182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.7052 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -13.272273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.2723 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.937273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.937273 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1031.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 9.680889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.68089 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -10.623333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.6233 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -0.291556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.291556 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1042.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 7.233545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.23355 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -12.827818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.8278 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.638091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.63809 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1061.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 10.263364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.2634 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -7.743818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.74382 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.345273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.34527 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1083.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 13.384200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.3842 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -9.903300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.90330 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -2.397300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.39730 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1095.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 12.476909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.4769 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -13.903818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.9038 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.287818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.28782 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1114.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 11.749400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.7494 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -11.435400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.4354 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -7.857800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.85780 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1121.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 8.619500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.61950 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -13.021000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.0210 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -8.026700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.02670 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1137.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = 9.312429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.31243 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -8.480571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.48057 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -10.655571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.6556 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1161.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 5.261500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.26150 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -9.202900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.20290 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -13.568300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.5683 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1173.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 4.786800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.78680 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -12.778800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.7788 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -15.765000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.7650 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1180.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = 8.775421 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.77542 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -13.476842 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.4768 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -13.558211 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.5582 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1201.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = 5.760429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.76043 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -18.549571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.5496 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -16.813571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.8136 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1225.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 5.543273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.54327 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -20.667455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.6675 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -10.970000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.9700 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1244.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1385 SHOW: average of selected elements = 7.299500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.29950 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1385 SHOW: average of selected elements = -26.464375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.4644 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1385 SHOW: average of selected elements = -12.368313 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.3683 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1262.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 5.772571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.77257 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -27.645286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.6453 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -9.749000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.74900 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1272.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 8.168900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.16890 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -30.710000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.7100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -9.233100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.23310 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1288.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 6.666200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.66620 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -34.052100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.0521 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -7.388600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.38860 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1300.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 10.781100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.7811 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -35.663700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.6637 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -5.545800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.54580 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1316.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 7.886636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.88664 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -38.390182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.3902 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.348091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.34809 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1330.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 7.407000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.40700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -38.593000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.5930 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -8.536600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.53660 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1337.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 9.803000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.80300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -39.798200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.7982 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -9.635600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.63560 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1344.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 8.726900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.72690 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -38.464400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.4644 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -12.837000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.8370 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1358.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 11.748455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.7485 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -34.888636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.8886 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -13.388909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.3889 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1373.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 13.731111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.7311 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -36.387333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.3873 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -8.774444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.77444 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1385 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) CNSsolve> evaluate ($ave_x=$result) CNSsolve> show ave(y) (byres(id $id) and known) CNSsolve> evaluate ($ave_y=$result) CNSsolve> show ave(z) (byres(id $id) and known) CNSsolve> evaluate ($ave_z=$result) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) CNSsolve> do (y=$ave_y) (byres(id $id) and store1) CNSsolve> do (z=$ave_z) (byres(id $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> evaluate ($bath=300.0) EVALUATE: symbol $BATH set to 300.000 (real) CNSsolve> evaluate ($nstep=500) EVALUATE: symbol $NSTEP set to 500.000 (real) CNSsolve> evaluate ($timestep=0.0005) EVALUATE: symbol $TIMESTEP set to 0.500000E-03 (real) CNSsolve> CNSsolve> do (refy=mass) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 692 atoms have been selected out of 1385 SELRPN: 1385 atoms have been selected out of 1385 IGROup> end CNSsolve> CNSsolve> {- turn on initial energy terms -} CNSsolve> flags exclude * include bond angle vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2076 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 692 exclusions and 0 interactions(1-4) %atoms " -13 -ALA -HN " and " -13 -ALA -HB3 " only 0.10 A apart %atoms " -32 -LYS -HE1 " and " -32 -LYS -HZ3 " only 0.05 A apart %atoms " -33 -LYS -HB1 " and " -33 -LYS -HG1 " only 0.09 A apart %atoms " -34 -LYS -HB1 " and " -34 -LYS -HE1 " only 0.10 A apart %atoms " -47 -ARG -HA " and " -47 -ARG -HD1 " only 0.07 A apart %atoms " -47 -ARG -HA " and " -47 -ARG -HD2 " only 0.09 A apart %atoms " -47 -ARG -HD1 " and " -47 -ARG -HD2 " only 0.07 A apart %atoms " -48 -ILE -HG21" and " -48 -ILE -HG22" only 0.10 A apart %atoms " -58 -LYS -HA " and " -58 -LYS -HZ3 " only 0.08 A apart %atoms " -61 -LEU -HD13" and " -61 -LEU -HD23" only 0.07 A apart %atoms " -66 -LYS -HA " and " -66 -LYS -HB1 " only 0.10 A apart %atoms " -68 -LEU -CA " and " -68 -LEU -HB1 " only 0.06 A apart %atoms " -68 -LEU -CA " and " -68 -LEU -HD22" only 0.05 A apart %atoms " -68 -LEU -HB1 " and " -68 -LEU -HD22" only 0.07 A apart %atoms " -71 -LEU -HG " and " -71 -LEU -HD22" only 0.03 A apart %atoms " -83 -ASP -CA " and " -83 -ASP -HB2 " only 0.07 A apart NBONDS: found 90362 intra-atom interactions NBONDS: found 16 nonbonded violations NBONDS: found 89413 intra-atom interactions %atoms " -28 -LEU -HD12" and " -28 -LEU -HD21" only 0.08 A apart NBONDS: found 86312 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 84492 intra-atom interactions NBONDS: found 84459 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =370297.504 grad(E)=573.939 E(BOND)=52471.761 E(ANGL)=176157.323 | | E(VDW )=141668.419 | ------------------------------------------------------------------------------- NBONDS: found 84608 intra-atom interactions NBONDS: found 84623 intra-atom interactions NBONDS: found 84506 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =150655.518 grad(E)=353.088 E(BOND)=19549.127 E(ANGL)=56350.212 | | E(VDW )=74756.179 | ------------------------------------------------------------------------------- NBONDS: found 84512 intra-atom interactions NBONDS: found 84566 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =124075.005 grad(E)=326.104 E(BOND)=17255.183 E(ANGL)=41816.294 | | E(VDW )=65003.529 | ------------------------------------------------------------------------------- NBONDS: found 84498 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =122776.214 grad(E)=325.488 E(BOND)=17523.267 E(ANGL)=41232.711 | | E(VDW )=64020.236 | ------------------------------------------------------------------------------- NBONDS: found 84569 intra-atom interactions NBONDS: found 84611 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0006 ----------------------- | Etotal =121429.374 grad(E)=325.035 E(BOND)=17628.504 E(ANGL)=40580.823 | | E(VDW )=63220.047 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> flags exclude vdw include impr end CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=50 Cartesian Dynamics> timestep=$timestep Cartesian Dynamics> tcoupling=true temperature=$bath DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=$nstep Cartesian Dynamics> cmremove=false Cartesian Dynamics> end -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=508075.685 E(kin)=620.050 temperature=300.601 | | Etotal =507455.635 grad(E)=715.967 E(BOND)=17628.504 E(ANGL)=40580.823 | | E(IMPR)=449246.308 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=326850.381 E(kin)=53820.816 temperature=26092.357 | | Etotal =273029.565 grad(E)=435.986 E(BOND)=38604.524 E(ANGL)=97719.747 | | E(IMPR)=136705.294 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.96573 -20.44354 -7.14141 velocity [A/ps] : 0.33461 -0.55230 -0.56450 ang. mom. [amu A/ps] : 191377.69150-150822.00777 49324.68141 kin. ener. [Kcal/mol] : 12.16729 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2076 NBONDS: found 83711 intra-atom interactions NBONDS: found 84003 intra-atom interactions NBONDS: found 83918 intra-atom interactions NBONDS: found 83983 intra-atom interactions NBONDS: found 84222 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =306711.522 grad(E)=622.556 E(BOND)=103736.034 E(ANGL)=65230.885 | | E(IMPR)=101565.004 E(VDW )=36179.599 | ------------------------------------------------------------------------------- NBONDS: found 84133 intra-atom interactions NBONDS: found 84326 intra-atom interactions NBONDS: found 84429 intra-atom interactions NBONDS: found 84351 intra-atom interactions NBONDS: found 84405 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =153280.675 grad(E)=268.928 E(BOND)=17700.158 E(ANGL)=25796.917 | | E(IMPR)=74926.989 E(VDW )=34856.611 | ------------------------------------------------------------------------------- NBONDS: found 84449 intra-atom interactions NBONDS: found 84407 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =139037.268 grad(E)=285.570 E(BOND)=17336.194 E(ANGL)=26018.931 | | E(IMPR)=60724.639 E(VDW )=34957.504 | ------------------------------------------------------------------------------- NBONDS: found 84432 intra-atom interactions NBONDS: found 84440 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =116739.517 grad(E)=259.605 E(BOND)=14353.038 E(ANGL)=16637.982 | | E(IMPR)=52468.353 E(VDW )=33280.144 | ------------------------------------------------------------------------------- NBONDS: found 84465 intra-atom interactions NBONDS: found 84463 intra-atom interactions NBONDS: found 84442 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0005 ----------------------- | Etotal =113528.152 grad(E)=258.770 E(BOND)=14273.444 E(ANGL)=16731.765 | | E(IMPR)=49245.004 E(VDW )=33277.938 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=50 Cartesian Dynamics> timestep=$timestep Cartesian Dynamics> tcoupling=true temperature=$bath DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=$nstep Cartesian Dynamics> cmremove=false Cartesian Dynamics> end -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=114163.557 E(kin)=635.406 temperature=308.045 | | Etotal =113528.152 grad(E)=258.770 E(BOND)=14273.444 E(ANGL)=16731.765 | | E(IMPR)=49245.004 E(VDW )=33277.938 | ------------------------------------------------------------------------------- NBONDS: found 84406 intra-atom interactions NBONDS: found 84412 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=110878.023 E(kin)=3787.531 temperature=1836.197 | | Etotal =107090.492 grad(E)=267.042 E(BOND)=15001.925 E(ANGL)=16322.735 | | E(IMPR)=42830.563 E(VDW )=32935.269 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.94408 -20.41727 -7.11995 velocity [A/ps] : -0.02743 0.05499 -0.43927 ang. mom. [amu A/ps] : -5667.91392 53163.79280 -2642.82017 kin. ener. [Kcal/mol] : 3.25380 CNSsolve> CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=2. nbxmod=-3 repel=0.75 NBDSET> end PARRDR> end CNSsolve> CNSsolve> minimize powell nstep=100 nprint=25 end POWELL: number of degrees of freedom= 2076 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2276 exclusions and 0 interactions(1-4) NBONDS: found 82828 intra-atom interactions NBONDS: found 83286 intra-atom interactions NBONDS: found 83235 intra-atom interactions NBONDS: found 83292 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =44125.517 grad(E)=70.584 E(BOND)=1596.393 E(ANGL)=11426.929 | | E(IMPR)=31097.182 E(VDW )=5.013 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =45239.860 grad(E)=208.983 E(BOND)=1714.104 E(ANGL)=10940.369 | | E(IMPR)=32581.962 E(VDW )=3.424 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =43744.046 grad(E)=63.093 E(BOND)=1714.100 E(ANGL)=10940.378 | | E(IMPR)=31086.144 E(VDW )=3.424 | ------------------------------------------------------------------------------- POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$nstep Cartesian Dynamics> timestep=$timestep Cartesian Dynamics> tcoupling=true temperature=$bath DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=$nstep Cartesian Dynamics> cmremove=false Cartesian Dynamics> end -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=44343.882 E(kin)=599.836 temperature=290.801 | | Etotal =43744.046 grad(E)=63.093 E(BOND)=1714.100 E(ANGL)=10940.378 | | E(IMPR)=31086.144 E(VDW )=3.424 | ------------------------------------------------------------------------------- NBONDS: found 83309 intra-atom interactions NBONDS: found 83284 intra-atom interactions NBONDS: found 83249 intra-atom interactions NBONDS: found 83255 intra-atom interactions NBONDS: found 83259 intra-atom interactions NBONDS: found 83290 intra-atom interactions NBONDS: found 83340 intra-atom interactions NBONDS: found 83384 intra-atom interactions NBONDS: found 83375 intra-atom interactions NBONDS: found 83468 intra-atom interactions NBONDS: found 83390 intra-atom interactions NBONDS: found 83356 intra-atom interactions NBONDS: found 83371 intra-atom interactions NBONDS: found 83379 intra-atom interactions NBONDS: found 83381 intra-atom interactions NBONDS: found 83364 intra-atom interactions NBONDS: found 83318 intra-atom interactions NBONDS: found 83264 intra-atom interactions NBONDS: found 83290 intra-atom interactions NBONDS: found 83311 intra-atom interactions NBONDS: found 83279 intra-atom interactions NBONDS: found 83314 intra-atom interactions NBONDS: found 83309 intra-atom interactions NBONDS: found 83271 intra-atom interactions NBONDS: found 83278 intra-atom interactions NBONDS: found 83291 intra-atom interactions NBONDS: found 83311 intra-atom interactions NBONDS: found 83318 intra-atom interactions NBONDS: found 83312 intra-atom interactions NBONDS: found 83320 intra-atom interactions NBONDS: found 83290 intra-atom interactions NBONDS: found 83305 intra-atom interactions NBONDS: found 83321 intra-atom interactions NBONDS: found 83349 intra-atom interactions NBONDS: found 83336 intra-atom interactions NBONDS: found 83320 intra-atom interactions NBONDS: found 83309 intra-atom interactions NBONDS: found 83315 intra-atom interactions NBONDS: found 83313 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=6727.943 E(kin)=1547.154 temperature=750.061 | | Etotal =5180.789 grad(E)=119.159 E(BOND)=1326.243 E(ANGL)=931.355 | | E(IMPR)=2922.179 E(VDW )=1.012 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.94550 -20.42571 -7.12755 velocity [A/ps] : 0.33058 -0.00342 -0.01318 ang. mom. [amu A/ps] : 16633.22828 -54706.54337 -34632.95289 kin. ener. [Kcal/mol] : 1.81055 CNSsolve> CNSsolve> {- turn on all energy terms -} CNSsolve> flags include dihe ? end EFLAGS: the following energy flags are set EFLAGS: BOND ANGL DIHE IMPR VDW CNSsolve> CNSsolve> {- set repel to ~vdw radii -} CNSsolve> parameter PARRDR> nbonds NBDSET> repel=0.89 NBDSET> end PARRDR> end CNSsolve> CNSsolve> minimize powell nstep=500 nprint=50 end POWELL: number of degrees of freedom= 2076 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2276 exclusions and 0 interactions(1-4) NBONDS: found 83308 intra-atom interactions NBONDS: found 83329 intra-atom interactions NBONDS: found 83329 intra-atom interactions NBONDS: found 83320 intra-atom interactions NBONDS: found 83331 intra-atom interactions NBONDS: found 83276 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =1612.393 grad(E)=46.261 E(BOND)=113.025 E(ANGL)=1178.409 | | E(DIHE)=83.885 E(IMPR)=145.997 E(VDW )=91.076 | ------------------------------------------------------------------------------- POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> flags exclude * include bond angl impr dihe vdw end CNSsolve> CNSsolve> {- return masses to something sensible -} CNSsolve> do (mass=refy) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$nstep Cartesian Dynamics> timestep=$timestep Cartesian Dynamics> tcoupling=true temperature=$bath DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=$nstep Cartesian Dynamics> cmremove=false Cartesian Dynamics> end -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=2229.447 E(kin)=617.141 temperature=299.190 | | Etotal =1612.307 grad(E)=46.260 E(BOND)=113.022 E(ANGL)=1178.295 | | E(DIHE)=83.885 E(IMPR)=146.031 E(VDW )=91.073 | ------------------------------------------------------------------------------- NBONDS: found 83262 intra-atom interactions NBONDS: found 83245 intra-atom interactions NBONDS: found 83258 intra-atom interactions NBONDS: found 83319 intra-atom interactions NBONDS: found 83312 intra-atom interactions NBONDS: found 83327 intra-atom interactions NBONDS: found 83378 intra-atom interactions NBONDS: found 83419 intra-atom interactions NBONDS: found 83439 intra-atom interactions NBONDS: found 83445 intra-atom interactions NBONDS: found 83408 intra-atom interactions NBONDS: found 83371 intra-atom interactions NBONDS: found 83304 intra-atom interactions NBONDS: found 83254 intra-atom interactions NBONDS: found 83228 intra-atom interactions NBONDS: found 83225 intra-atom interactions NBONDS: found 83242 intra-atom interactions NBONDS: found 83270 intra-atom interactions NBONDS: found 83312 intra-atom interactions NBONDS: found 83338 intra-atom interactions NBONDS: found 83376 intra-atom interactions NBONDS: found 83375 intra-atom interactions NBONDS: found 83358 intra-atom interactions NBONDS: found 83319 intra-atom interactions NBONDS: found 83278 intra-atom interactions NBONDS: found 83235 intra-atom interactions NBONDS: found 83198 intra-atom interactions NBONDS: found 83189 intra-atom interactions NBONDS: found 83242 intra-atom interactions NBONDS: found 83269 intra-atom interactions NBONDS: found 83291 intra-atom interactions NBONDS: found 83314 intra-atom interactions NBONDS: found 83376 intra-atom interactions NBONDS: found 83408 intra-atom interactions NBONDS: found 83396 intra-atom interactions NBONDS: found 83354 intra-atom interactions NBONDS: found 83307 intra-atom interactions NBONDS: found 83259 intra-atom interactions NBONDS: found 83231 intra-atom interactions NBONDS: found 83209 intra-atom interactions NBONDS: found 83205 intra-atom interactions NBONDS: found 83251 intra-atom interactions NBONDS: found 83286 intra-atom interactions NBONDS: found 83319 intra-atom interactions NBONDS: found 83378 intra-atom interactions NBONDS: found 83383 intra-atom interactions NBONDS: found 83420 intra-atom interactions NBONDS: found 83388 intra-atom interactions NBONDS: found 83364 intra-atom interactions NBONDS: found 83300 intra-atom interactions NBONDS: found 83266 intra-atom interactions NBONDS: found 83239 intra-atom interactions NBONDS: found 83234 intra-atom interactions NBONDS: found 83258 intra-atom interactions NBONDS: found 83298 intra-atom interactions NBONDS: found 83321 intra-atom interactions NBONDS: found 83365 intra-atom interactions NBONDS: found 83391 intra-atom interactions NBONDS: found 83377 intra-atom interactions NBONDS: found 83342 intra-atom interactions NBONDS: found 83310 intra-atom interactions NBONDS: found 83253 intra-atom interactions NBONDS: found 83238 intra-atom interactions NBONDS: found 83214 intra-atom interactions NBONDS: found 83241 intra-atom interactions NBONDS: found 83281 intra-atom interactions NBONDS: found 83296 intra-atom interactions NBONDS: found 83331 intra-atom interactions NBONDS: found 83370 intra-atom interactions NBONDS: found 83422 intra-atom interactions NBONDS: found 83398 intra-atom interactions NBONDS: found 83380 intra-atom interactions NBONDS: found 83359 intra-atom interactions NBONDS: found 83324 intra-atom interactions NBONDS: found 83296 intra-atom interactions NBONDS: found 83256 intra-atom interactions NBONDS: found 83250 intra-atom interactions NBONDS: found 83283 intra-atom interactions NBONDS: found 83294 intra-atom interactions NBONDS: found 83311 intra-atom interactions NBONDS: found 83341 intra-atom interactions NBONDS: found 83366 intra-atom interactions NBONDS: found 83357 intra-atom interactions NBONDS: found 83362 intra-atom interactions NBONDS: found 83374 intra-atom interactions NBONDS: found 83377 intra-atom interactions NBONDS: found 83360 intra-atom interactions NBONDS: found 83335 intra-atom interactions NBONDS: found 83300 intra-atom interactions NBONDS: found 83274 intra-atom interactions NBONDS: found 83245 intra-atom interactions NBONDS: found 83255 intra-atom interactions NBONDS: found 83263 intra-atom interactions NBONDS: found 83251 intra-atom interactions NBONDS: found 83285 intra-atom interactions NBONDS: found 83330 intra-atom interactions NBONDS: found 83354 intra-atom interactions NBONDS: found 83359 intra-atom interactions NBONDS: found 83357 intra-atom interactions NBONDS: found 83356 intra-atom interactions NBONDS: found 83339 intra-atom interactions NBONDS: found 83337 intra-atom interactions NBONDS: found 83312 intra-atom interactions NBONDS: found 83282 intra-atom interactions NBONDS: found 83270 intra-atom interactions NBONDS: found 83261 intra-atom interactions NBONDS: found 83266 intra-atom interactions NBONDS: found 83270 intra-atom interactions NBONDS: found 83275 intra-atom interactions NBONDS: found 83283 intra-atom interactions NBONDS: found 83295 intra-atom interactions NBONDS: found 83301 intra-atom interactions NBONDS: found 83316 intra-atom interactions NBONDS: found 83327 intra-atom interactions NBONDS: found 83322 intra-atom interactions NBONDS: found 83328 intra-atom interactions NBONDS: found 83317 intra-atom interactions NBONDS: found 83296 intra-atom interactions NBONDS: found 83300 intra-atom interactions NBONDS: found 83297 intra-atom interactions NBONDS: found 83301 intra-atom interactions NBONDS: found 83324 intra-atom interactions NBONDS: found 83341 intra-atom interactions NBONDS: found 83329 intra-atom interactions NBONDS: found 83314 intra-atom interactions NBONDS: found 83305 intra-atom interactions NBONDS: found 83288 intra-atom interactions NBONDS: found 83298 intra-atom interactions NBONDS: found 83293 intra-atom interactions NBONDS: found 83298 intra-atom interactions NBONDS: found 83306 intra-atom interactions NBONDS: found 83318 intra-atom interactions NBONDS: found 83337 intra-atom interactions NBONDS: found 83349 intra-atom interactions NBONDS: found 83331 intra-atom interactions NBONDS: found 83312 intra-atom interactions NBONDS: found 83282 intra-atom interactions NBONDS: found 83269 intra-atom interactions NBONDS: found 83238 intra-atom interactions NBONDS: found 83242 intra-atom interactions NBONDS: found 83225 intra-atom interactions NBONDS: found 83255 intra-atom interactions NBONDS: found 83293 intra-atom interactions NBONDS: found 83334 intra-atom interactions NBONDS: found 83355 intra-atom interactions NBONDS: found 83375 intra-atom interactions NBONDS: found 83383 intra-atom interactions NBONDS: found 83338 intra-atom interactions NBONDS: found 83311 intra-atom interactions NBONDS: found 83291 intra-atom interactions NBONDS: found 83268 intra-atom interactions NBONDS: found 83262 intra-atom interactions NBONDS: found 83262 intra-atom interactions NBONDS: found 83272 intra-atom interactions NBONDS: found 83297 intra-atom interactions NBONDS: found 83317 intra-atom interactions NBONDS: found 83342 intra-atom interactions NBONDS: found 83374 intra-atom interactions NBONDS: found 83376 intra-atom interactions NBONDS: found 83361 intra-atom interactions NBONDS: found 83318 intra-atom interactions NBONDS: found 83283 intra-atom interactions NBONDS: found 83239 intra-atom interactions NBONDS: found 83238 intra-atom interactions NBONDS: found 83242 intra-atom interactions NBONDS: found 83279 intra-atom interactions NBONDS: found 83291 intra-atom interactions NBONDS: found 83308 intra-atom interactions NBONDS: found 83310 intra-atom interactions NBONDS: found 83318 intra-atom interactions NBONDS: found 83319 intra-atom interactions NBONDS: found 83287 intra-atom interactions NBONDS: found 83274 intra-atom interactions NBONDS: found 83257 intra-atom interactions NBONDS: found 83232 intra-atom interactions NBONDS: found 83222 intra-atom interactions NBONDS: found 83218 intra-atom interactions NBONDS: found 83261 intra-atom interactions NBONDS: found 83284 intra-atom interactions NBONDS: found 83298 intra-atom interactions NBONDS: found 83307 intra-atom interactions NBONDS: found 83315 intra-atom interactions NBONDS: found 83287 intra-atom interactions NBONDS: found 83278 intra-atom interactions NBONDS: found 83271 intra-atom interactions NBONDS: found 83268 intra-atom interactions NBONDS: found 83249 intra-atom interactions NBONDS: found 83240 intra-atom interactions NBONDS: found 83239 intra-atom interactions NBONDS: found 83246 intra-atom interactions NBONDS: found 83264 intra-atom interactions NBONDS: found 83280 intra-atom interactions NBONDS: found 83297 intra-atom interactions NBONDS: found 83313 intra-atom interactions NBONDS: found 83297 intra-atom interactions NBONDS: found 83273 intra-atom interactions NBONDS: found 83247 intra-atom interactions NBONDS: found 83227 intra-atom interactions NBONDS: found 83201 intra-atom interactions NBONDS: found 83197 intra-atom interactions NBONDS: found 83191 intra-atom interactions NBONDS: found 83224 intra-atom interactions NBONDS: found 83242 intra-atom interactions NBONDS: found 83259 intra-atom interactions NBONDS: found 83274 intra-atom interactions NBONDS: found 83311 intra-atom interactions NBONDS: found 83337 intra-atom interactions NBONDS: found 83311 intra-atom interactions NBONDS: found 83285 intra-atom interactions NBONDS: found 83258 intra-atom interactions NBONDS: found 83210 intra-atom interactions NBONDS: found 83196 intra-atom interactions NBONDS: found 83169 intra-atom interactions NBONDS: found 83178 intra-atom interactions NBONDS: found 83202 intra-atom interactions NBONDS: found 83223 intra-atom interactions NBONDS: found 83249 intra-atom interactions NBONDS: found 83277 intra-atom interactions NBONDS: found 83321 intra-atom interactions NBONDS: found 83346 intra-atom interactions NBONDS: found 83337 intra-atom interactions NBONDS: found 83317 intra-atom interactions NBONDS: found 83277 intra-atom interactions NBONDS: found 83255 intra-atom interactions NBONDS: found 83200 intra-atom interactions NBONDS: found 83219 intra-atom interactions NBONDS: found 83234 intra-atom interactions NBONDS: found 83254 intra-atom interactions NBONDS: found 83270 intra-atom interactions NBONDS: found 83290 intra-atom interactions NBONDS: found 83309 intra-atom interactions NBONDS: found 83320 intra-atom interactions NBONDS: found 83320 intra-atom interactions NBONDS: found 83309 intra-atom interactions NBONDS: found 83283 intra-atom interactions NBONDS: found 83270 intra-atom interactions NBONDS: found 83230 intra-atom interactions NBONDS: found 83210 intra-atom interactions NBONDS: found 83218 intra-atom interactions NBONDS: found 83223 intra-atom interactions NBONDS: found 83225 intra-atom interactions NBONDS: found 83238 intra-atom interactions NBONDS: found 83263 intra-atom interactions NBONDS: found 83283 intra-atom interactions NBONDS: found 83285 intra-atom interactions NBONDS: found 83297 intra-atom interactions NBONDS: found 83319 intra-atom interactions NBONDS: found 83312 intra-atom interactions NBONDS: found 83318 intra-atom interactions NBONDS: found 83291 intra-atom interactions NBONDS: found 83254 intra-atom interactions NBONDS: found 83251 intra-atom interactions NBONDS: found 83238 intra-atom interactions NBONDS: found 83222 intra-atom interactions NBONDS: found 83229 intra-atom interactions NBONDS: found 83236 intra-atom interactions NBONDS: found 83239 intra-atom interactions NBONDS: found 83243 intra-atom interactions NBONDS: found 83246 intra-atom interactions NBONDS: found 83226 intra-atom interactions NBONDS: found 83233 intra-atom interactions NBONDS: found 83234 intra-atom interactions NBONDS: found 83260 intra-atom interactions NBONDS: found 83272 intra-atom interactions NBONDS: found 83283 intra-atom interactions NBONDS: found 83311 intra-atom interactions NBONDS: found 83320 intra-atom interactions NBONDS: found 83327 intra-atom interactions NBONDS: found 83319 intra-atom interactions NBONDS: found 83310 intra-atom interactions NBONDS: found 83266 intra-atom interactions NBONDS: found 83242 intra-atom interactions NBONDS: found 83227 intra-atom interactions NBONDS: found 83220 intra-atom interactions NBONDS: found 83231 intra-atom interactions NBONDS: found 83223 intra-atom interactions NBONDS: found 83247 intra-atom interactions NBONDS: found 83269 intra-atom interactions NBONDS: found 83286 intra-atom interactions NBONDS: found 83299 intra-atom interactions NBONDS: found 83319 intra-atom interactions NBONDS: found 83319 intra-atom interactions NBONDS: found 83273 intra-atom interactions NBONDS: found 83247 intra-atom interactions NBONDS: found 83228 intra-atom interactions NBONDS: found 83196 intra-atom interactions NBONDS: found 83193 intra-atom interactions NBONDS: found 83168 intra-atom interactions NBONDS: found 83198 intra-atom interactions NBONDS: found 83227 intra-atom interactions NBONDS: found 83260 intra-atom interactions NBONDS: found 83284 intra-atom interactions NBONDS: found 83309 intra-atom interactions NBONDS: found 83320 intra-atom interactions NBONDS: found 83319 intra-atom interactions NBONDS: found 83310 intra-atom interactions NBONDS: found 83285 intra-atom interactions NBONDS: found 83254 intra-atom interactions NBONDS: found 83246 intra-atom interactions NBONDS: found 83198 intra-atom interactions NBONDS: found 83203 intra-atom interactions NBONDS: found 83223 intra-atom interactions NBONDS: found 83239 intra-atom interactions NBONDS: found 83261 intra-atom interactions NBONDS: found 83291 intra-atom interactions NBONDS: found 83327 intra-atom interactions NBONDS: found 83330 intra-atom interactions NBONDS: found 83312 intra-atom interactions NBONDS: found 83305 intra-atom interactions NBONDS: found 83273 intra-atom interactions NBONDS: found 83257 intra-atom interactions NBONDS: found 83267 intra-atom interactions NBONDS: found 83276 intra-atom interactions NBONDS: found 83294 intra-atom interactions NBONDS: found 83293 intra-atom interactions NBONDS: found 83279 intra-atom interactions NBONDS: found 83271 intra-atom interactions NBONDS: found 83267 intra-atom interactions NBONDS: found 83268 intra-atom interactions NBONDS: found 83257 intra-atom interactions NBONDS: found 83256 intra-atom interactions NBONDS: found 83260 intra-atom interactions NBONDS: found 83252 intra-atom interactions NBONDS: found 83271 intra-atom interactions NBONDS: found 83285 intra-atom interactions NBONDS: found 83308 intra-atom interactions NBONDS: found 83315 intra-atom interactions NBONDS: found 83316 intra-atom interactions NBONDS: found 83311 intra-atom interactions NBONDS: found 83303 intra-atom interactions NBONDS: found 83275 intra-atom interactions NBONDS: found 83260 intra-atom interactions NBONDS: found 83241 intra-atom interactions NBONDS: found 83228 intra-atom interactions NBONDS: found 83222 intra-atom interactions NBONDS: found 83210 intra-atom interactions NBONDS: found 83228 intra-atom interactions NBONDS: found 83232 intra-atom interactions NBONDS: found 83258 intra-atom interactions NBONDS: found 83281 intra-atom interactions NBONDS: found 83292 intra-atom interactions NBONDS: found 83309 intra-atom interactions NBONDS: found 83323 intra-atom interactions NBONDS: found 83312 intra-atom interactions NBONDS: found 83316 intra-atom interactions NBONDS: found 83296 intra-atom interactions NBONDS: found 83279 intra-atom interactions NBONDS: found 83253 intra-atom interactions NBONDS: found 83230 intra-atom interactions NBONDS: found 83218 intra-atom interactions NBONDS: found 83194 intra-atom interactions NBONDS: found 83198 intra-atom interactions NBONDS: found 83239 intra-atom interactions NBONDS: found 83255 intra-atom interactions NBONDS: found 83287 intra-atom interactions NBONDS: found 83318 intra-atom interactions NBONDS: found 83338 intra-atom interactions NBONDS: found 83351 intra-atom interactions NBONDS: found 83325 intra-atom interactions NBONDS: found 83297 intra-atom interactions NBONDS: found 83287 intra-atom interactions NBONDS: found 83279 intra-atom interactions NBONDS: found 83241 intra-atom interactions NBONDS: found 83237 intra-atom interactions NBONDS: found 83218 intra-atom interactions NBONDS: found 83222 intra-atom interactions NBONDS: found 83217 intra-atom interactions NBONDS: found 83240 intra-atom interactions NBONDS: found 83259 intra-atom interactions NBONDS: found 83276 intra-atom interactions NBONDS: found 83295 intra-atom interactions NBONDS: found 83304 intra-atom interactions NBONDS: found 83309 intra-atom interactions NBONDS: found 83295 intra-atom interactions NBONDS: found 83287 intra-atom interactions NBONDS: found 83276 intra-atom interactions NBONDS: found 83246 intra-atom interactions NBONDS: found 83239 intra-atom interactions NBONDS: found 83234 intra-atom interactions NBONDS: found 83244 intra-atom interactions NBONDS: found 83253 intra-atom interactions NBONDS: found 83269 intra-atom interactions NBONDS: found 83282 intra-atom interactions NBONDS: found 83296 intra-atom interactions NBONDS: found 83313 intra-atom interactions NBONDS: found 83313 intra-atom interactions NBONDS: found 83304 intra-atom interactions NBONDS: found 83292 intra-atom interactions NBONDS: found 83287 intra-atom interactions NBONDS: found 83282 intra-atom interactions NBONDS: found 83260 intra-atom interactions NBONDS: found 83265 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=34368.446 E(kin)=11039.972 temperature=5352.184 | | Etotal =23328.474 grad(E)=249.192 E(BOND)=19585.293 E(ANGL)=772.849 | | E(DIHE)=14.727 E(IMPR)=2859.207 E(VDW )=96.399 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 6.26879 -20.97119 -7.18799 velocity [A/ps] : 1.90804 2.83798 0.96578 ang. mom. [amu A/ps] : -10558.54745 -5783.18453 37035.18138 kin. ener. [Kcal/mol] : 10.97840 CNSsolve> CNSsolve> {- some final minimisation -} CNSsolve> minimize powell POWELL> nstep=500 POWELL> drop=40.0 POWELL> nprint=50 POWELL> end POWELL: number of degrees of freedom= 2076 NBONDS: found 83254 intra-atom interactions NBONDS: found 83263 intra-atom interactions NBONDS: found 83321 intra-atom interactions NBONDS: found 83250 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =1324.367 grad(E)=50.336 E(BOND)=164.831 E(ANGL)=1048.304 | | E(DIHE)=14.526 E(IMPR)=17.505 E(VDW )=79.201 | ------------------------------------------------------------------------------- POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> print thres=0.02 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 47 NE | 47 HE ) 1.227 0.980 0.247 60.950 1000.000 ( 74 NE | 74 HE ) 1.176 0.980 0.196 38.550 1000.000 ( 78 NE | 78 HE ) 1.233 0.980 0.253 64.027 1000.000 Number of violations greater 0.020: 3 RMS deviation= 0.015 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 47 CD | 47 NE | 47 HE ) 84.371 118.099 -33.728 173.262 500.000 ( 47 HE | 47 NE | 47 CZ ) 151.344 119.249 32.095 156.892 500.000 ( 74 CD | 74 NE | 74 HE ) 93.233 118.099 -24.866 94.175 500.000 ( 74 HE | 74 NE | 74 CZ ) 141.582 119.249 22.333 75.966 500.000 ( 78 CD | 78 NE | 78 HE ) 79.109 118.099 -38.990 231.541 500.000 ( 78 HE | 78 NE | 78 CZ ) 156.719 119.249 37.470 213.843 500.000 Number of violations greater 5.000: 6 RMS deviation= 2.084 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end SELRPN: 0 atoms have been selected out of 1385 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 1385 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 1385 CNSsolve> CNSsolve> if (&set_bfactor=true) then NEXTCD: condition evaluated as false CNSsolve> do (b=&bfactor) ( all ) CNSsolve> else CNSsolve> show ave(b) (known and not(store1)) SELRPN: 693 atoms have been selected out of 1385 SHOW: average of selected elements = 0.000000 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 692 atoms have been selected out of 1385 CNSsolve> end if CNSsolve> CNSsolve> if (&set_occupancy=true) then NEXTCD: condition evaluated as false CNSsolve> do (q=&occupancy) ( all ) CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 692 atoms have been selected out of 1385 SHOW: sum over selected elements = 692.000000 NEXTCD: condition evaluated as false CNSsolve> CNSsolve> set remarks=reset end CNSsolve> CNSsolve> buffer message BUFFER> to=remarks BUFFER> dump BUFFER> end CNSsolve> CNSsolve> write coordinates output=&coordinate_outfile end ASSFIL: file 1xxx_6_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 969580 current use = 0 bytes HEAP: maximum overhead = 968 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 969580 bytes Maximum dynamic memory overhead: 968 bytes Program started at: 17:59:09 on 3-Mar-04 Program stopped at: 17:59:30 on 3-Mar-04 CPU time used: 21.0800 seconds ============================================================