============================================================ | | | 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: 17:54:29 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_12.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_12_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 12 COOR>ATOM 1767 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 $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 2.581333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.58133 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 0.923000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.923000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -1.756889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.75689 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 3.435727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.43573 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.584182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.58418 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.092182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.09218 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 7.608545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.60855 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.744000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.74400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -2.972455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.97245 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 9.115100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.11510 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -6.436200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.43620 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -2.718100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.71810 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = 14.638895 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.6389 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -5.591526 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.59153 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -3.598789 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.59879 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 13.787200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.7872 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -10.557900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.5579 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -5.395400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.39540 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 17.515455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.5155 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -9.234727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.23473 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -2.912545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.91255 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 21.719000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.7190 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -12.617091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.6171 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.086727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.08673 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 22.854000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.8540 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -11.667636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.6676 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.094727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.947273E-01 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 27.235182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.2352 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -12.257636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.2576 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.203364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.20336 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 30.111273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.1113 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -12.482455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.4825 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 1.352364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.35236 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 34.506200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.5062 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -11.593000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.5930 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 0.922800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.922800 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 34.533429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.5334 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -14.456857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.4569 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 2.976000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.97600 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 31.388818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.3888 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -16.278636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.2786 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 2.261000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.26100 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 31.510000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.5100 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -18.482500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.4825 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -1.970600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.97060 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = 29.088056 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.0881 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -20.428056 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.4281 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = 0.989167 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.989167 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = 25.051750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.0518 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -17.341375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.3414 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -2.244375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.24438 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 21.565500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.5655 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -16.813900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.8139 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 0.380100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.380100 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 18.513818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.5138 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -16.743000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.7430 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -2.694000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.69400 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 16.268455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.2685 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -13.181182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.1812 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 1.052273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.05227 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 11.897364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.8974 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -11.030273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.0303 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -0.805909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.805909 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = 15.266684 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.2667 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -7.398421 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.39842 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = 2.194316 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.19432 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = 11.879375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.8794 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = -4.046750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.04675 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1385 SHOW: average of selected elements = 0.931375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.931375 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 12.047857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.0479 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -1.493857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.49386 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -2.299857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.29986 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 12.026200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.0262 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 0.873600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.873600 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 0.421000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.421000 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 13.843900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.8439 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -0.138600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.138600 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 3.521200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.52120 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 16.631000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.6310 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 2.674222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.67422 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 4.397444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.39744 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 20.875636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.8756 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.971727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.971727 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 2.415000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.41500 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 20.804500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.8045 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 3.775400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.77540 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 6.058400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.05840 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 18.217100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.2171 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 0.325800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.325800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 8.529100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.52910 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 19.892545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.8925 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -2.719364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.71936 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 5.111273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.11127 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 24.490727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.4907 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.115909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.11591 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 6.261182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.26118 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 22.834909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.8349 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -0.837000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.837000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 10.929364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.9294 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 19.994909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.9949 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -5.443455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.44345 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 10.220182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.2202 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 23.849000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.8490 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -6.342455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.34245 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 6.802636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.80264 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 27.000909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.0009 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.264727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.26473 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 10.255455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.2555 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 23.822091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.8221 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -7.185727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.18573 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 13.536455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.5365 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 25.163700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.1637 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -9.952200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.95220 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 10.133600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.1336 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 28.998800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.9988 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -8.387200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.38720 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 9.708800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.70880 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 29.489600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.4896 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -7.350400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.35040 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 13.156000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.1560 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 31.849455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.8495 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -5.177091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.17709 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 11.654727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.6547 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 32.020636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.0206 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.394818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.39482 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 11.540909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.5409 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 29.866800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.8668 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 0.974200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.974200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 8.385100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.38510 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 33.773700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 33.7737 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 3.121900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.12190 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 8.313000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.31300 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 35.235556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 35.2356 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -1.228444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.22844 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 8.307333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.30733 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 31.551500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.5515 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -2.754200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.75420 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 5.562500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.56250 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = 32.908786 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.9088 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -0.327429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.327429 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = 1.262643 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.26264 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 28.331455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.3315 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.055636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.05564 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.311727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.311727 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 30.092818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.0928 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.243818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.24382 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.927909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.92791 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 25.328818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.3288 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -3.160364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.16036 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -6.620000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.62000 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = 28.492889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.4929 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -6.354167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.35417 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1385 SHOW: average of selected elements = -8.775111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.77511 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 23.053900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.0539 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -6.368900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.36890 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -11.805600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.8056 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 22.270600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.2706 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -5.751800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.75180 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -15.123400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.1234 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 24.411800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.4118 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -8.031700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.03170 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -17.516500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.5165 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 28.116200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.1162 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -8.978700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.97870 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -14.993800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.9938 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 29.300545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.3005 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -5.144818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.14482 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -16.104182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.1042 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 29.887636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.8876 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -2.524000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.52400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -11.255636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.2556 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 25.762091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.7621 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -0.447909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.447909 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -11.897636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.8976 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 28.099000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.0990 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 0.200800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.200800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -8.297000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.29700 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 29.710273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.7103 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 1.725273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.72527 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.295000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.29500 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 26.056455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.0565 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.628000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.628000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.934727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.93473 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 26.708636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.7086 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 2.294000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.29400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 1.635545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.63555 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 24.412400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.4124 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 5.610700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.61070 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 0.417900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.417900 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 20.726600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.7266 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 5.366400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.36640 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 1.988600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.98860 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 19.974714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.9747 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 8.416571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.41657 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 1.520571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.52057 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 18.048364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.0484 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 7.150273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.15027 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.512455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.51245 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 14.906222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.9062 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 4.531444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.53144 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -1.334889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.33489 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 16.682364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.6824 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.046000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.460000E-01 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -1.673636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.67364 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 13.189818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.1898 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 2.433818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.43382 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -5.750182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.75018 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 15.741700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.7417 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 5.825900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.82590 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -5.613200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.61320 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 19.522182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.5222 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 3.458545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.45855 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.307182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.30718 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 18.432000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.4320 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 1.047400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.04740 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -7.747800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.74780 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 18.326500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.3265 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -1.804500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.80450 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -5.714300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.71430 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = 14.517571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.5176 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -2.220214 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.22021 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -9.947857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.94786 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 14.096000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.0960 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -6.969200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.96920 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -8.960400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.96040 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 17.484000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.4840 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -9.429800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.42980 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -9.063600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.06360 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = 19.626368 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.6264 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -5.412368 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.41237 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1385 SHOW: average of selected elements = -9.277105 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.27711 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = 24.054571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.0546 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -9.738071 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.73807 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1385 SHOW: average of selected elements = -7.803857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.80386 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 23.955727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.9557 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -7.276636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.27664 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -2.557000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.55700 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 16 atoms have been selected out of 1385 SHOW: average of selected elements = 30.075563 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.0756 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1385 SHOW: average of selected elements = -8.561813 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.56181 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1385 SHOW: average of selected elements = -2.121063 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.12106 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 29.794571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.7946 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = -8.224000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.22400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1385 SHOW: average of selected elements = 1.073143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.07314 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 33.337700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 33.3377 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -6.720000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.72000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 1.842900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.84290 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 35.436600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 35.4366 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -6.791100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.79110 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 6.025400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.02540 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 37.426200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.4262 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -3.243400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.24340 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 5.661700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.66170 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 38.360091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.3601 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -4.545455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.54545 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 9.742636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.74264 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 39.283800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.2838 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -7.805400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.80540 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 7.309000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.30900 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 41.292800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 41.2928 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = -7.346400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.34640 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1385 SHOW: average of selected elements = 5.348200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.34820 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 41.498700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 41.4987 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = -10.773000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.7730 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1385 SHOW: average of selected elements = 3.274200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.27420 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 45.071182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 45.0712 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = -10.408727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.4087 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1385 SHOW: average of selected elements = 0.237273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.237273 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 48.745111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.7451 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = -10.765667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.7657 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1385 SHOW: average of selected elements = 3.134556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.13456 (real) CNSsolve> CNSsolve> do (x=$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 -HB1 " and " -68 -LEU -HD22" only 0.07 A apart %atoms " -71 -LEU -HG " and " -71 -LEU -HD22" only 0.03 A apart NBONDS: found 88663 intra-atom interactions NBONDS: found 13 nonbonded violations NBONDS: found 88106 intra-atom interactions NBONDS: found 85686 intra-atom interactions NBONDS: found 83955 intra-atom interactions NBONDS: found 84285 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =367558.046 grad(E)=587.756 E(BOND)=55173.838 E(ANGL)=179448.318 | | E(VDW )=132935.889 | ------------------------------------------------------------------------------- NBONDS: found 84516 intra-atom interactions NBONDS: found 84481 intra-atom interactions NBONDS: found 84349 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =129563.682 grad(E)=345.556 E(BOND)=18751.068 E(ANGL)=46120.501 | | E(VDW )=64692.112 | ------------------------------------------------------------------------------- NBONDS: found 84329 intra-atom interactions NBONDS: found 84320 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =116409.339 grad(E)=322.697 E(BOND)=17039.389 E(ANGL)=38539.343 | | E(VDW )=60830.606 | ------------------------------------------------------------------------------- NBONDS: found 84329 intra-atom interactions NBONDS: found 84388 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =114362.676 grad(E)=321.751 E(BOND)=17083.056 E(ANGL)=37350.620 | | E(VDW )=59929.000 | ------------------------------------------------------------------------------- NBONDS: found 84387 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =113858.746 grad(E)=322.011 E(BOND)=17460.416 E(ANGL)=36803.777 | | E(VDW )=59594.553 | ------------------------------------------------------------------------------- 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)=472930.125 E(kin)=620.050 temperature=300.601 | | Etotal =472310.075 grad(E)=690.733 E(BOND)=17460.416 E(ANGL)=36803.777 | | E(IMPR)=418045.882 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=304088.259 E(kin)=49703.202 temperature=24096.136 | | Etotal =254385.057 grad(E)=416.741 E(BOND)=35002.871 E(ANGL)=89452.051 | | E(IMPR)=129930.135 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.35361 -4.70943 -0.03021 velocity [A/ps] : 1.37765 -2.32576 -0.93865 ang. mom. [amu A/ps] : -98400.14653 64397.16261 29923.74042 kin. ener. [Kcal/mol] : 135.42533 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2076 NBONDS: found 83934 intra-atom interactions NBONDS: found 83964 intra-atom interactions NBONDS: found 83990 intra-atom interactions NBONDS: found 84040 intra-atom interactions NBONDS: found 84154 intra-atom interactions NBONDS: found 84101 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =220801.978 grad(E)=390.145 E(BOND)=32721.822 E(ANGL)=52906.201 | | E(IMPR)=102035.875 E(VDW )=33138.080 | ------------------------------------------------------------------------------- NBONDS: found 84242 intra-atom interactions NBONDS: found 84106 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =151566.595 grad(E)=263.817 E(BOND)=15416.002 E(ANGL)=24149.296 | | E(IMPR)=75821.956 E(VDW )=36179.341 | ------------------------------------------------------------------------------- NBONDS: found 84182 intra-atom interactions NBONDS: found 84212 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =139588.524 grad(E)=259.851 E(BOND)=14190.860 E(ANGL)=21240.346 | | E(IMPR)=68389.380 E(VDW )=35767.938 | ------------------------------------------------------------------------------- NBONDS: found 84198 intra-atom interactions NBONDS: found 84182 intra-atom interactions NBONDS: found 84207 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =128602.223 grad(E)=260.447 E(BOND)=14585.892 E(ANGL)=18844.706 | | E(IMPR)=60900.121 E(VDW )=34271.504 | ------------------------------------------------------------------------------- NBONDS: found 84199 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0005 ----------------------- | Etotal =124695.307 grad(E)=264.499 E(BOND)=14485.640 E(ANGL)=20586.903 | | E(IMPR)=54594.226 E(VDW )=35028.538 | ------------------------------------------------------------------------------- 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)=125330.713 E(kin)=635.406 temperature=308.045 | | Etotal =124695.307 grad(E)=264.499 E(BOND)=14485.640 E(ANGL)=20586.903 | | E(IMPR)=54594.226 E(VDW )=35028.538 | ------------------------------------------------------------------------------- NBONDS: found 84199 intra-atom interactions NBONDS: found 84191 intra-atom interactions NBONDS: found 84176 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=118316.168 E(kin)=4296.752 temperature=2083.067 | | Etotal =114019.416 grad(E)=270.153 E(BOND)=15317.657 E(ANGL)=18764.669 | | E(IMPR)=45577.527 E(VDW )=34359.562 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.35855 -4.69278 -0.01715 velocity [A/ps] : -0.23765 0.19460 0.15072 ang. mom. [amu A/ps] : -29522.70757 -57799.18126 30899.28569 kin. ener. [Kcal/mol] : 1.93617 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 82570 intra-atom interactions NBONDS: found 83034 intra-atom interactions NBONDS: found 83077 intra-atom interactions NBONDS: found 82943 intra-atom interactions NBONDS: found 83011 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =44535.096 grad(E)=84.674 E(BOND)=2287.202 E(ANGL)=12482.791 | | E(IMPR)=29763.950 E(VDW )=1.152 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =46731.585 grad(E)=280.889 E(BOND)=2216.616 E(ANGL)=12406.613 | | E(IMPR)=32107.213 E(VDW )=1.143 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =44367.979 grad(E)=83.113 E(BOND)=2216.618 E(ANGL)=12406.615 | | E(IMPR)=29743.603 E(VDW )=1.143 | ------------------------------------------------------------------------------- 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)=44967.814 E(kin)=599.836 temperature=290.801 | | Etotal =44367.979 grad(E)=83.113 E(BOND)=2216.618 E(ANGL)=12406.615 | | E(IMPR)=29743.603 E(VDW )=1.143 | ------------------------------------------------------------------------------- NBONDS: found 82993 intra-atom interactions NBONDS: found 83015 intra-atom interactions NBONDS: found 82932 intra-atom interactions NBONDS: found 82898 intra-atom interactions NBONDS: found 82937 intra-atom interactions NBONDS: found 82971 intra-atom interactions NBONDS: found 82993 intra-atom interactions NBONDS: found 83047 intra-atom interactions NBONDS: found 83085 intra-atom interactions NBONDS: found 83084 intra-atom interactions NBONDS: found 83058 intra-atom interactions NBONDS: found 83089 intra-atom interactions NBONDS: found 83145 intra-atom interactions NBONDS: found 83094 intra-atom interactions NBONDS: found 83017 intra-atom interactions NBONDS: found 82962 intra-atom interactions NBONDS: found 82970 intra-atom interactions NBONDS: found 82971 intra-atom interactions NBONDS: found 82991 intra-atom interactions NBONDS: found 83036 intra-atom interactions NBONDS: found 83062 intra-atom interactions NBONDS: found 83064 intra-atom interactions NBONDS: found 83077 intra-atom interactions NBONDS: found 83071 intra-atom interactions NBONDS: found 83054 intra-atom interactions NBONDS: found 83026 intra-atom interactions NBONDS: found 82999 intra-atom interactions NBONDS: found 82977 intra-atom interactions NBONDS: found 82966 intra-atom interactions NBONDS: found 82978 intra-atom interactions NBONDS: found 82975 intra-atom interactions NBONDS: found 82988 intra-atom interactions NBONDS: found 83005 intra-atom interactions NBONDS: found 83003 intra-atom interactions NBONDS: found 83011 intra-atom interactions NBONDS: found 83012 intra-atom interactions NBONDS: found 83018 intra-atom interactions NBONDS: found 83018 intra-atom interactions NBONDS: found 83015 intra-atom interactions NBONDS: found 83019 intra-atom interactions NBONDS: found 83035 intra-atom interactions NBONDS: found 83044 intra-atom interactions NBONDS: found 83066 intra-atom interactions NBONDS: found 83063 intra-atom interactions NBONDS: found 83056 intra-atom interactions NBONDS: found 83055 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=5440.013 E(kin)=1073.612 temperature=520.488 | | Etotal =4366.401 grad(E)=95.188 E(BOND)=197.892 E(ANGL)=2615.839 | | E(IMPR)=1543.566 E(VDW )=9.104 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.36011 -4.69797 -0.02300 velocity [A/ps] : 0.22781 -0.25186 0.17175 ang. mom. [amu A/ps] : -8935.51164 -24168.86235 -6236.14720 kin. ener. [Kcal/mol] : 2.39535 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 83058 intra-atom interactions NBONDS: found 83008 intra-atom interactions NBONDS: found 83049 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =2771.094 grad(E)=53.183 E(BOND)=305.061 E(ANGL)=1707.887 | | E(DIHE)=78.010 E(IMPR)=606.608 E(VDW )=73.528 | ------------------------------------------------------------------------------- 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)=3388.234 E(kin)=617.141 temperature=299.190 | | Etotal =2771.094 grad(E)=53.183 E(BOND)=305.061 E(ANGL)=1707.887 | | E(DIHE)=78.010 E(IMPR)=606.608 E(VDW )=73.528 | ------------------------------------------------------------------------------- NBONDS: found 83056 intra-atom interactions NBONDS: found 83065 intra-atom interactions NBONDS: found 83008 intra-atom interactions NBONDS: found 82972 intra-atom interactions NBONDS: found 82978 intra-atom interactions NBONDS: found 82977 intra-atom interactions NBONDS: found 83009 intra-atom interactions NBONDS: found 83028 intra-atom interactions NBONDS: found 83065 intra-atom interactions NBONDS: found 83038 intra-atom interactions NBONDS: found 83038 intra-atom interactions NBONDS: found 82978 intra-atom interactions NBONDS: found 82987 intra-atom interactions NBONDS: found 82994 intra-atom interactions NBONDS: found 82989 intra-atom interactions NBONDS: found 82993 intra-atom interactions NBONDS: found 82981 intra-atom interactions NBONDS: found 83011 intra-atom interactions NBONDS: found 83003 intra-atom interactions NBONDS: found 82996 intra-atom interactions NBONDS: found 82988 intra-atom interactions NBONDS: found 83028 intra-atom interactions NBONDS: found 83051 intra-atom interactions NBONDS: found 83046 intra-atom interactions NBONDS: found 82984 intra-atom interactions NBONDS: found 82953 intra-atom interactions NBONDS: found 82920 intra-atom interactions NBONDS: found 82900 intra-atom interactions NBONDS: found 82890 intra-atom interactions NBONDS: found 82934 intra-atom interactions NBONDS: found 82963 intra-atom interactions NBONDS: found 82974 intra-atom interactions NBONDS: found 83001 intra-atom interactions NBONDS: found 83010 intra-atom interactions NBONDS: found 83008 intra-atom interactions NBONDS: found 82983 intra-atom interactions NBONDS: found 82975 intra-atom interactions NBONDS: found 82945 intra-atom interactions NBONDS: found 82941 intra-atom interactions NBONDS: found 82918 intra-atom interactions NBONDS: found 82930 intra-atom interactions NBONDS: found 82945 intra-atom interactions NBONDS: found 82964 intra-atom interactions NBONDS: found 82987 intra-atom interactions NBONDS: found 82990 intra-atom interactions NBONDS: found 82995 intra-atom interactions NBONDS: found 82992 intra-atom interactions NBONDS: found 82985 intra-atom interactions NBONDS: found 82974 intra-atom interactions NBONDS: found 82962 intra-atom interactions NBONDS: found 82936 intra-atom interactions NBONDS: found 82903 intra-atom interactions NBONDS: found 82883 intra-atom interactions NBONDS: found 82870 intra-atom interactions NBONDS: found 82899 intra-atom interactions NBONDS: found 82922 intra-atom interactions NBONDS: found 82935 intra-atom interactions NBONDS: found 82936 intra-atom interactions NBONDS: found 82947 intra-atom interactions NBONDS: found 82943 intra-atom interactions NBONDS: found 82940 intra-atom interactions NBONDS: found 82929 intra-atom interactions NBONDS: found 82919 intra-atom interactions NBONDS: found 82913 intra-atom interactions NBONDS: found 82905 intra-atom interactions NBONDS: found 82939 intra-atom interactions NBONDS: found 82971 intra-atom interactions NBONDS: found 82994 intra-atom interactions NBONDS: found 83001 intra-atom interactions NBONDS: found 83005 intra-atom interactions NBONDS: found 82978 intra-atom interactions NBONDS: found 82968 intra-atom interactions NBONDS: found 82945 intra-atom interactions NBONDS: found 82929 intra-atom interactions NBONDS: found 82912 intra-atom interactions NBONDS: found 82895 intra-atom interactions NBONDS: found 82880 intra-atom interactions NBONDS: found 82886 intra-atom interactions NBONDS: found 82917 intra-atom interactions NBONDS: found 82940 intra-atom interactions NBONDS: found 82966 intra-atom interactions NBONDS: found 82967 intra-atom interactions NBONDS: found 82984 intra-atom interactions NBONDS: found 82988 intra-atom interactions NBONDS: found 82963 intra-atom interactions NBONDS: found 82936 intra-atom interactions NBONDS: found 82929 intra-atom interactions NBONDS: found 82916 intra-atom interactions NBONDS: found 82902 intra-atom interactions NBONDS: found 82895 intra-atom interactions NBONDS: found 82904 intra-atom interactions NBONDS: found 82913 intra-atom interactions NBONDS: found 82942 intra-atom interactions NBONDS: found 82961 intra-atom interactions NBONDS: found 82961 intra-atom interactions NBONDS: found 82983 intra-atom interactions NBONDS: found 83004 intra-atom interactions NBONDS: found 83032 intra-atom interactions NBONDS: found 83015 intra-atom interactions NBONDS: found 82979 intra-atom interactions NBONDS: found 82923 intra-atom interactions NBONDS: found 82889 intra-atom interactions NBONDS: found 82869 intra-atom interactions NBONDS: found 82890 intra-atom interactions NBONDS: found 82904 intra-atom interactions NBONDS: found 82920 intra-atom interactions NBONDS: found 82931 intra-atom interactions NBONDS: found 82956 intra-atom interactions NBONDS: found 82953 intra-atom interactions NBONDS: found 82957 intra-atom interactions NBONDS: found 82942 intra-atom interactions NBONDS: found 82928 intra-atom interactions NBONDS: found 82921 intra-atom interactions NBONDS: found 82905 intra-atom interactions NBONDS: found 82915 intra-atom interactions NBONDS: found 82904 intra-atom interactions NBONDS: found 82881 intra-atom interactions NBONDS: found 82875 intra-atom interactions NBONDS: found 82869 intra-atom interactions NBONDS: found 82899 intra-atom interactions NBONDS: found 82927 intra-atom interactions NBONDS: found 82959 intra-atom interactions NBONDS: found 82969 intra-atom interactions NBONDS: found 82968 intra-atom interactions NBONDS: found 82985 intra-atom interactions NBONDS: found 82971 intra-atom interactions NBONDS: found 82975 intra-atom interactions NBONDS: found 82951 intra-atom interactions NBONDS: found 82945 intra-atom interactions NBONDS: found 82931 intra-atom interactions NBONDS: found 82923 intra-atom interactions NBONDS: found 82940 intra-atom interactions NBONDS: found 82945 intra-atom interactions NBONDS: found 82960 intra-atom interactions NBONDS: found 82980 intra-atom interactions NBONDS: found 82983 intra-atom interactions NBONDS: found 82998 intra-atom interactions NBONDS: found 82988 intra-atom interactions NBONDS: found 82982 intra-atom interactions NBONDS: found 82953 intra-atom interactions NBONDS: found 82936 intra-atom interactions NBONDS: found 82931 intra-atom interactions NBONDS: found 82951 intra-atom interactions NBONDS: found 82967 intra-atom interactions NBONDS: found 82989 intra-atom interactions NBONDS: found 83020 intra-atom interactions NBONDS: found 82991 intra-atom interactions NBONDS: found 82953 intra-atom interactions NBONDS: found 82922 intra-atom interactions NBONDS: found 82931 intra-atom interactions NBONDS: found 82956 intra-atom interactions NBONDS: found 83010 intra-atom interactions NBONDS: found 83043 intra-atom interactions NBONDS: found 83061 intra-atom interactions NBONDS: found 83045 intra-atom interactions NBONDS: found 83014 intra-atom interactions NBONDS: found 82979 intra-atom interactions NBONDS: found 82959 intra-atom interactions NBONDS: found 82943 intra-atom interactions NBONDS: found 82974 intra-atom interactions NBONDS: found 83009 intra-atom interactions NBONDS: found 83044 intra-atom interactions NBONDS: found 83033 intra-atom interactions NBONDS: found 83009 intra-atom interactions NBONDS: found 82961 intra-atom interactions NBONDS: found 82919 intra-atom interactions NBONDS: found 82921 intra-atom interactions NBONDS: found 82939 intra-atom interactions NBONDS: found 82974 intra-atom interactions NBONDS: found 83018 intra-atom interactions NBONDS: found 83023 intra-atom interactions NBONDS: found 83020 intra-atom interactions NBONDS: found 82999 intra-atom interactions NBONDS: found 82975 intra-atom interactions NBONDS: found 82935 intra-atom interactions NBONDS: found 82947 intra-atom interactions NBONDS: found 82952 intra-atom interactions NBONDS: found 82968 intra-atom interactions NBONDS: found 82993 intra-atom interactions NBONDS: found 82992 intra-atom interactions NBONDS: found 83014 intra-atom interactions NBONDS: found 83015 intra-atom interactions NBONDS: found 83004 intra-atom interactions NBONDS: found 83018 intra-atom interactions NBONDS: found 83013 intra-atom interactions NBONDS: found 83006 intra-atom interactions NBONDS: found 82997 intra-atom interactions NBONDS: found 82982 intra-atom interactions NBONDS: found 82953 intra-atom interactions NBONDS: found 82950 intra-atom interactions NBONDS: found 82955 intra-atom interactions NBONDS: found 82968 intra-atom interactions NBONDS: found 82977 intra-atom interactions NBONDS: found 82988 intra-atom interactions NBONDS: found 82986 intra-atom interactions NBONDS: found 82974 intra-atom interactions NBONDS: found 82993 intra-atom interactions NBONDS: found 82982 intra-atom interactions NBONDS: found 82986 intra-atom interactions NBONDS: found 82980 intra-atom interactions NBONDS: found 82987 intra-atom interactions NBONDS: found 82971 intra-atom interactions NBONDS: found 82983 intra-atom interactions NBONDS: found 82992 intra-atom interactions NBONDS: found 83001 intra-atom interactions NBONDS: found 83009 intra-atom interactions NBONDS: found 83023 intra-atom interactions NBONDS: found 83012 intra-atom interactions NBONDS: found 83014 intra-atom interactions NBONDS: found 83001 intra-atom interactions NBONDS: found 82968 intra-atom interactions NBONDS: found 82942 intra-atom interactions NBONDS: found 82915 intra-atom interactions NBONDS: found 82920 intra-atom interactions NBONDS: found 82952 intra-atom interactions NBONDS: found 82973 intra-atom interactions NBONDS: found 82992 intra-atom interactions NBONDS: found 82994 intra-atom interactions NBONDS: found 83010 intra-atom interactions NBONDS: found 82999 intra-atom interactions NBONDS: found 82994 intra-atom interactions NBONDS: found 82967 intra-atom interactions NBONDS: found 82945 intra-atom interactions NBONDS: found 82930 intra-atom interactions NBONDS: found 82922 intra-atom interactions NBONDS: found 82934 intra-atom interactions NBONDS: found 82958 intra-atom interactions NBONDS: found 82985 intra-atom interactions NBONDS: found 83006 intra-atom interactions NBONDS: found 83016 intra-atom interactions NBONDS: found 83010 intra-atom interactions NBONDS: found 83011 intra-atom interactions NBONDS: found 83025 intra-atom interactions NBONDS: found 83012 intra-atom interactions NBONDS: found 82994 intra-atom interactions NBONDS: found 82982 intra-atom interactions NBONDS: found 82968 intra-atom interactions NBONDS: found 82995 intra-atom interactions NBONDS: found 83001 intra-atom interactions NBONDS: found 83009 intra-atom interactions NBONDS: found 83014 intra-atom interactions NBONDS: found 83010 intra-atom interactions NBONDS: found 82994 intra-atom interactions NBONDS: found 82981 intra-atom interactions NBONDS: found 82976 intra-atom interactions NBONDS: found 82967 intra-atom interactions NBONDS: found 82948 intra-atom interactions NBONDS: found 82947 intra-atom interactions NBONDS: found 82986 intra-atom interactions NBONDS: found 83006 intra-atom interactions NBONDS: found 83008 intra-atom interactions NBONDS: found 83023 intra-atom interactions NBONDS: found 83028 intra-atom interactions NBONDS: found 83038 intra-atom interactions NBONDS: found 83014 intra-atom interactions NBONDS: found 83008 intra-atom interactions NBONDS: found 83002 intra-atom interactions NBONDS: found 82972 intra-atom interactions NBONDS: found 82943 intra-atom interactions NBONDS: found 82934 intra-atom interactions NBONDS: found 82932 intra-atom interactions NBONDS: found 82955 intra-atom interactions NBONDS: found 82978 intra-atom interactions NBONDS: found 82991 intra-atom interactions NBONDS: found 82997 intra-atom interactions NBONDS: found 83006 intra-atom interactions NBONDS: found 83029 intra-atom interactions NBONDS: found 83032 intra-atom interactions NBONDS: found 83015 intra-atom interactions NBONDS: found 83006 intra-atom interactions NBONDS: found 82982 intra-atom interactions NBONDS: found 82959 intra-atom interactions NBONDS: found 82942 intra-atom interactions NBONDS: found 82931 intra-atom interactions NBONDS: found 82937 intra-atom interactions NBONDS: found 82943 intra-atom interactions NBONDS: found 82962 intra-atom interactions NBONDS: found 82987 intra-atom interactions NBONDS: found 83003 intra-atom interactions NBONDS: found 83004 intra-atom interactions NBONDS: found 83001 intra-atom interactions NBONDS: found 83001 intra-atom interactions NBONDS: found 83005 intra-atom interactions NBONDS: found 82996 intra-atom interactions NBONDS: found 82979 intra-atom interactions NBONDS: found 82964 intra-atom interactions NBONDS: found 82952 intra-atom interactions NBONDS: found 82941 intra-atom interactions NBONDS: found 82939 intra-atom interactions NBONDS: found 82943 intra-atom interactions NBONDS: found 82954 intra-atom interactions NBONDS: found 82967 intra-atom interactions NBONDS: found 82973 intra-atom interactions NBONDS: found 82994 intra-atom interactions NBONDS: found 83006 intra-atom interactions NBONDS: found 83024 intra-atom interactions NBONDS: found 83028 intra-atom interactions NBONDS: found 83030 intra-atom interactions NBONDS: found 83037 intra-atom interactions NBONDS: found 83035 intra-atom interactions NBONDS: found 83011 intra-atom interactions NBONDS: found 82988 intra-atom interactions NBONDS: found 82968 intra-atom interactions NBONDS: found 82947 intra-atom interactions NBONDS: found 82941 intra-atom interactions NBONDS: found 82932 intra-atom interactions NBONDS: found 82952 intra-atom interactions NBONDS: found 82960 intra-atom interactions NBONDS: found 82971 intra-atom interactions NBONDS: found 82987 intra-atom interactions NBONDS: found 83006 intra-atom interactions NBONDS: found 83027 intra-atom interactions NBONDS: found 83043 intra-atom interactions NBONDS: found 83067 intra-atom interactions NBONDS: found 83065 intra-atom interactions NBONDS: found 83059 intra-atom interactions NBONDS: found 83037 intra-atom interactions NBONDS: found 83003 intra-atom interactions NBONDS: found 82949 intra-atom interactions NBONDS: found 82935 intra-atom interactions NBONDS: found 82907 intra-atom interactions NBONDS: found 82907 intra-atom interactions NBONDS: found 82926 intra-atom interactions NBONDS: found 82961 intra-atom interactions NBONDS: found 82973 intra-atom interactions NBONDS: found 82995 intra-atom interactions NBONDS: found 83021 intra-atom interactions NBONDS: found 83045 intra-atom interactions NBONDS: found 83046 intra-atom interactions NBONDS: found 83039 intra-atom interactions NBONDS: found 83024 intra-atom interactions NBONDS: found 82996 intra-atom interactions NBONDS: found 82955 intra-atom interactions NBONDS: found 82929 intra-atom interactions NBONDS: found 82920 intra-atom interactions NBONDS: found 82914 intra-atom interactions NBONDS: found 82935 intra-atom interactions NBONDS: found 82946 intra-atom interactions NBONDS: found 82964 intra-atom interactions NBONDS: found 83003 intra-atom interactions NBONDS: found 83008 intra-atom interactions NBONDS: found 83013 intra-atom interactions NBONDS: found 83025 intra-atom interactions NBONDS: found 83025 intra-atom interactions NBONDS: found 83024 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=34360.719 E(kin)=19362.435 temperature=9386.917 | | Etotal =14998.285 grad(E)=195.249 E(BOND)=10574.658 E(ANGL)=1380.028 | | E(DIHE)=16.225 E(IMPR)=2972.105 E(VDW )=55.269 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.44555 -4.91327 0.03137 velocity [A/ps] : 4.22446 -0.47162 1.23806 ang. mom. [amu A/ps] : 18111.36121 -18883.90390 13855.22516 kin. ener. [Kcal/mol] : 17.04142 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 82995 intra-atom interactions NBONDS: found 82981 intra-atom interactions NBONDS: found 83057 intra-atom interactions NBONDS: found 83020 intra-atom interactions NBONDS: found 82994 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =1564.072 grad(E)=52.482 E(BOND)=421.218 E(ANGL)=1031.082 | | E(DIHE)=15.984 E(IMPR)=39.442 E(VDW )=56.346 | ------------------------------------------------------------------------------- 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 ) 1.287 0.980 0.307 94.165 1000.000 ( 74 NE | 74 HE ) 1.282 0.980 0.302 91.190 1000.000 ( 78 NE | 78 HE ) 1.465 0.980 0.485 234.783 1000.000 Number of violations greater 0.020: 3 RMS deviation= 0.025 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 47 CD | 47 NE | 47 HE ) 84.934 118.099 -33.165 167.528 500.000 ( 47 HE | 47 NE | 47 CZ ) 148.708 119.249 29.460 132.183 500.000 ( 74 CD | 74 NE | 74 HE ) 87.337 118.099 -30.761 144.122 500.000 ( 74 HE | 74 NE | 74 CZ ) 147.620 119.249 28.371 122.596 500.000 ( 78 CD | 78 NE | 78 HE ) 81.961 118.099 -36.138 198.909 500.000 ( 78 HE | 78 NE | 78 CZ ) 152.015 119.249 32.766 163.522 500.000 Number of violations greater 5.000: 6 RMS deviation= 2.067 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_12_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 964036 current use = 0 bytes HEAP: maximum overhead = 960 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 964036 bytes Maximum dynamic memory overhead: 960 bytes Program started at: 17:54:29 on 3-Mar-04 Program stopped at: 17:54:49 on 3-Mar-04 CPU time used: 19.8800 seconds ============================================================