============================================================ | | | 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: volkman Program started at: 23:45:28 on 26-Dec-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_19.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_19_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) =ALA SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =TRP SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =TRP SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =CYS SEQUence-element (terminate with END) = end SEGMNT: 102 residues were inserted into segment " " CHAIN> end SEGMENT>end Status of internal molecular topology database: -> NATOM= 1677(MAXA= 40000) NBOND= 1701(MAXB= 40000) -> NTHETA= 3064(MAXT= 80000) NGRP= 104(MAXGRP= 40000) -> NPHI= 2502(MAXP= 80000) NIMPHI= 926(MAXIMP= 40000) -> NNB= 648(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 26-12-2004 COOR>REMARK model 19 COOR>ATOM 3517 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 ALA QB not found in molecular structure %READC-ERR: atom 2 ALA 1HB not found in molecular structure %READC-ERR: atom 2 ALA 2HB not found in molecular structure %READC-ERR: atom 2 ALA 3HB not found in molecular structure %READC-ERR: atom 3 ASP 2HB not found in molecular structure %READC-ERR: atom 3 ASP 3HB not found in molecular structure %READC-ERR: atom 3 ASP QB not found in molecular structure %READC-ERR: atom 4 THR QG2 not found in molecular structure %READC-ERR: atom 4 THR 1HG2 not found in molecular structure %READC-ERR: atom 4 THR 2HG2 not found in molecular structure %READC-ERR: atom 4 THR 3HG2 not found in molecular structure %READC-ERR: atom 5 GLY 1HA not found in molecular structure %READC-ERR: atom 5 GLY 2HA not found in molecular structure %READC-ERR: atom 5 GLY QA not found in molecular structure %READC-ERR: atom 6 GLU 2HB not found in molecular structure %READC-ERR: atom 6 GLU 3HB not found in molecular structure %READC-ERR: atom 6 GLU QB not found in molecular structure %READC-ERR: atom 6 GLU 2HG not found in molecular structure %READC-ERR: atom 6 GLU 3HG not found in molecular structure %READC-ERR: atom 6 GLU QG not found in molecular structure %READC-ERR: atom 7 VAL QG1 not found in molecular structure %READC-ERR: atom 7 VAL QG2 not found in molecular structure %READC-ERR: atom 7 VAL 1HG1 not found in molecular structure %READC-ERR: atom 7 VAL 2HG1 not found in molecular structure %READC-ERR: atom 7 VAL 3HG1 not found in molecular structure %READC-ERR: atom 7 VAL 1HG2 not found in molecular structure %READC-ERR: atom 7 VAL 2HG2 not found in molecular structure %READC-ERR: atom 7 VAL 3HG2 not found in molecular structure %READC-ERR: atom 7 VAL QQG not found in molecular structure %READC-ERR: atom 8 GLN 2HB not found in molecular structure %READC-ERR: atom 8 GLN 3HB not found in molecular structure %READC-ERR: atom 8 GLN QB not found in molecular structure %READC-ERR: atom 8 GLN 2HG not found in molecular structure %READC-ERR: atom 8 GLN 3HG not found in molecular structure %READC-ERR: atom 8 GLN QG not found in molecular structure %READC-ERR: atom 8 GLN 1HE2 not found in molecular structure %READC-ERR: atom 8 GLN 2HE2 not found in molecular structure %READC-ERR: atom 8 GLN QE2 not found in molecular structure %READC-ERR: atom 9 PHE 2HB not found in molecular structure %READC-ERR: atom 9 PHE 3HB not found in molecular structure %READC-ERR: atom 9 PHE QB not found in molecular structure %READC-ERR: atom 9 PHE QD not found in molecular structure %READC-ERR: atom 9 PHE QE not found in molecular structure %READC-ERR: atom 9 PHE QR not found in molecular structure %READC-ERR: atom 10 MET 2HB not found in molecular structure %READC-ERR: atom 10 MET 3HB not found in molecular structure %READC-ERR: atom 10 MET QB not found in molecular structure %READC-ERR: atom 10 MET 2HG not found in molecular structure %READC-ERR: atom 10 MET 3HG not found in molecular structure %READC-ERR: atom 10 MET QG not found in molecular structure %READC-ERR: atom 10 MET QE not found in molecular structure %READC-ERR: atom 10 MET 1HE not found in molecular structure %READC-ERR: atom 10 MET 2HE not found in molecular structure %READC-ERR: atom 10 MET 3HE not found in molecular structure %READC-ERR: atom 11 LYS 2HB not found in molecular structure %READC-ERR: atom 11 LYS 3HB not found in molecular structure %READC-ERR: atom 11 LYS QB not found in molecular structure %READC-ERR: atom 11 LYS 2HG not found in molecular structure %READC-ERR: atom 11 LYS 3HG not found in molecular structure %READC-ERR: atom 11 LYS QG not found in molecular structure %READC-ERR: atom 11 LYS 2HD not found in molecular structure %READC-ERR: atom 11 LYS 3HD not found in molecular structure %READC-ERR: atom 11 LYS QD not found in molecular structure %READC-ERR: atom 11 LYS 2HE not found in molecular structure %READC-ERR: atom 11 LYS 3HE not found in molecular structure %READC-ERR: atom 11 LYS QE not found in molecular structure %READC-ERR: atom 11 LYS 1HZ not found in molecular structure %READC-ERR: atom 11 LYS 2HZ not found in molecular structure %READC-ERR: atom 11 LYS 3HZ not found in molecular structure %READC-ERR: atom 11 LYS QZ not found in molecular structure %READC-ERR: atom 12 PRO 2HB not found in molecular structure %READC-ERR: atom 12 PRO 3HB not found in molecular structure %READC-ERR: atom 12 PRO QB not found in molecular structure %READC-ERR: atom 12 PRO 2HG not found in molecular structure %READC-ERR: atom 12 PRO 3HG not found in molecular structure %READC-ERR: atom 12 PRO QG not found in molecular structure %READC-ERR: atom 12 PRO 2HD not found in molecular structure %READC-ERR: atom 12 PRO 3HD not found in molecular structure %READC-ERR: atom 12 PRO QD not found in molecular structure %READC-ERR: atom 13 PHE 2HB not found in molecular structure %READC-ERR: atom 13 PHE 3HB not found in molecular structure %READC-ERR: atom 13 PHE QB not found in molecular structure %READC-ERR: atom 13 PHE QD not found in molecular structure %READC-ERR: atom 13 PHE QE not found in molecular structure %READC-ERR: atom 13 PHE QR not found in molecular structure %READC-ERR: atom 14 ILE QG2 not found in molecular structure %READC-ERR: atom 14 ILE 1HG2 not found in molecular structure %READC-ERR: atom 14 ILE 2HG2 not found in molecular structure %READC-ERR: atom 14 ILE 3HG2 not found in molecular structure %READC-ERR: atom 14 ILE 2HG1 not found in molecular structure %READC-ERR: atom 14 ILE 3HG1 not found in molecular structure %READC-ERR: atom 14 ILE QG1 not found in molecular structure %READC-ERR: atom 14 ILE QD1 not found in molecular structure %READC-ERR: atom 14 ILE 1HD1 not found in molecular structure %READC-ERR: atom 14 ILE 2HD1 not found in molecular structure %READC-ERR: atom 14 ILE 3HD1 not found in molecular structure %READC-ERR: atom 15 SER 2HB not found in molecular structure %READC-ERR: atom 15 SER 3HB not found in molecular structure %READC-ERR: atom 15 SER QB not found in molecular structure %READC-ERR: atom 16 GLU 2HB not found in molecular structure %READC-ERR: atom 16 GLU 3HB not found in molecular structure %READC-ERR: atom 16 GLU QB not found in molecular structure %READC-ERR: atom 16 GLU 2HG not found in molecular structure %READC-ERR: atom 16 GLU 3HG not found in molecular structure %READC-ERR: atom 16 GLU QG not found in molecular structure %READC-ERR: atom 17 LYS 2HB not found in molecular structure %READC-ERR: atom 17 LYS 3HB not found in molecular structure %READC-ERR: atom 17 LYS QB not found in molecular structure %READC-ERR: atom 17 LYS 2HG not found in molecular structure %READC-ERR: atom 17 LYS 3HG not found in molecular structure %READC-ERR: atom 17 LYS QG not found in molecular structure %READC-ERR: atom 17 LYS 2HD not found in molecular structure %READC-ERR: atom 17 LYS 3HD not found in molecular structure %READC-ERR: atom 17 LYS QD not found in molecular structure %READC-ERR: atom 17 LYS 2HE not found in molecular structure %READC-ERR: atom 17 LYS 3HE not found in molecular structure %READC-ERR: atom 17 LYS QE not found in molecular structure %READC-ERR: atom 17 LYS 1HZ not found in molecular structure %READC-ERR: atom 17 LYS 2HZ not found in molecular structure %READC-ERR: atom 17 LYS 3HZ not found in molecular structure %READC-ERR: atom 17 LYS QZ not found in molecular structure %READC-ERR: atom 18 SER 2HB not found in molecular structure %READC-ERR: atom 18 SER 3HB not found in molecular structure %READC-ERR: atom 18 SER QB not found in molecular structure %READC-ERR: atom 19 SER 2HB not found in molecular structure %READC-ERR: atom 19 SER 3HB not found in molecular structure %READC-ERR: atom 19 SER QB 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 SER 2HB not found in molecular structure %READC-ERR: atom 21 SER 3HB not found in molecular structure %READC-ERR: atom 21 SER QB not found in molecular structure %READC-ERR: atom 22 LEU 2HB not found in molecular structure %READC-ERR: atom 22 LEU 3HB not found in molecular structure %READC-ERR: atom 22 LEU QB not found in molecular structure %READC-ERR: atom 22 LEU QD1 not found in molecular structure %READC-ERR: atom 22 LEU QD2 not found in molecular structure %READC-ERR: atom 22 LEU 1HD1 not found in molecular structure %READC-ERR: atom 22 LEU 2HD1 not found in molecular structure %READC-ERR: atom 22 LEU 3HD1 not found in molecular structure %READC-ERR: atom 22 LEU 1HD2 not found in molecular structure %READC-ERR: atom 22 LEU 2HD2 not found in molecular structure %READC-ERR: atom 22 LEU 3HD2 not found in molecular structure %READC-ERR: atom 22 LEU QQD not found in molecular structure %READC-ERR: atom 23 GLU 2HB not found in molecular structure %READC-ERR: atom 23 GLU 3HB not found in molecular structure %READC-ERR: atom 23 GLU QB not found in molecular structure %READC-ERR: atom 23 GLU 2HG not found in molecular structure %READC-ERR: atom 23 GLU 3HG not found in molecular structure %READC-ERR: atom 23 GLU QG not found in molecular structure %READC-ERR: atom 24 ILE QG2 not found in molecular structure %READC-ERR: atom 24 ILE 1HG2 not found in molecular structure %READC-ERR: atom 24 ILE 2HG2 not found in molecular structure %READC-ERR: atom 24 ILE 3HG2 not found in molecular structure %READC-ERR: atom 24 ILE 2HG1 not found in molecular structure %READC-ERR: atom 24 ILE 3HG1 not found in molecular structure %READC-ERR: atom 24 ILE QG1 not found in molecular structure %READC-ERR: atom 24 ILE QD1 not found in molecular structure %READC-ERR: atom 24 ILE 1HD1 not found in molecular structure %READC-ERR: atom 24 ILE 2HD1 not found in molecular structure %READC-ERR: atom 24 ILE 3HD1 not found in molecular structure %READC-ERR: atom 25 PRO 2HB not found in molecular structure %READC-ERR: atom 25 PRO 3HB not found in molecular structure %READC-ERR: atom 25 PRO QB not found in molecular structure %READC-ERR: atom 25 PRO 2HG not found in molecular structure %READC-ERR: atom 25 PRO 3HG not found in molecular structure %READC-ERR: atom 25 PRO QG not found in molecular structure %READC-ERR: atom 25 PRO 2HD not found in molecular structure %READC-ERR: atom 25 PRO 3HD not found in molecular structure %READC-ERR: atom 25 PRO QD not found in molecular structure %READC-ERR: atom 26 LEU 2HB not found in molecular structure %READC-ERR: atom 26 LEU 3HB not found in molecular structure %READC-ERR: atom 26 LEU QB not found in molecular structure %READC-ERR: atom 26 LEU QD1 not found in molecular structure %READC-ERR: atom 26 LEU QD2 not found in molecular structure %READC-ERR: atom 26 LEU 1HD1 not found in molecular structure %READC-ERR: atom 26 LEU 2HD1 not found in molecular structure %READC-ERR: atom 26 LEU 3HD1 not found in molecular structure %READC-ERR: atom 26 LEU 1HD2 not found in molecular structure %READC-ERR: atom 26 LEU 2HD2 not found in molecular structure %READC-ERR: atom 26 LEU 3HD2 not found in molecular structure %READC-ERR: atom 26 LEU QQD not found in molecular structure %READC-ERR: atom 27 GLY 1HA not found in molecular structure %READC-ERR: atom 27 GLY 2HA not found in molecular structure %READC-ERR: atom 27 GLY QA not found in molecular structure %READC-ERR: atom 28 PHE 2HB not found in molecular structure %READC-ERR: atom 28 PHE 3HB not found in molecular structure %READC-ERR: atom 28 PHE QB not found in molecular structure %READC-ERR: atom 28 PHE QD not found in molecular structure %READC-ERR: atom 28 PHE QE not found in molecular structure %READC-ERR: atom 28 PHE QR 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 GLU 2HB not found in molecular structure %READC-ERR: atom 30 GLU 3HB not found in molecular structure %READC-ERR: atom 30 GLU QB not found in molecular structure %READC-ERR: atom 30 GLU 2HG not found in molecular structure %READC-ERR: atom 30 GLU 3HG not found in molecular structure %READC-ERR: atom 30 GLU QG not found in molecular structure %READC-ERR: atom 31 TYR 2HB not found in molecular structure %READC-ERR: atom 31 TYR 3HB not found in molecular structure %READC-ERR: atom 31 TYR QB not found in molecular structure %READC-ERR: atom 31 TYR QD not found in molecular structure %READC-ERR: atom 31 TYR QE not found in molecular structure %READC-ERR: atom 31 TYR QR not found in molecular structure %READC-ERR: atom 32 PHE 2HB not found in molecular structure %READC-ERR: atom 32 PHE 3HB not found in molecular structure %READC-ERR: atom 32 PHE QB not found in molecular structure %READC-ERR: atom 32 PHE QD not found in molecular structure %READC-ERR: atom 32 PHE QE not found in molecular structure %READC-ERR: atom 32 PHE QR not found in molecular structure %READC-ERR: atom 33 PRO 2HB not found in molecular structure %READC-ERR: atom 33 PRO 3HB not found in molecular structure %READC-ERR: atom 33 PRO QB not found in molecular structure %READC-ERR: atom 33 PRO 2HG not found in molecular structure %READC-ERR: atom 33 PRO 3HG not found in molecular structure %READC-ERR: atom 33 PRO QG not found in molecular structure %READC-ERR: atom 33 PRO 2HD not found in molecular structure %READC-ERR: atom 33 PRO 3HD not found in molecular structure %READC-ERR: atom 33 PRO QD not found in molecular structure %READC-ERR: atom 34 ALA QB not found in molecular structure %READC-ERR: atom 34 ALA 1HB not found in molecular structure %READC-ERR: atom 34 ALA 2HB not found in molecular structure %READC-ERR: atom 34 ALA 3HB not found in molecular structure %READC-ERR: atom 35 PRO 2HB not found in molecular structure %READC-ERR: atom 35 PRO 3HB not found in molecular structure %READC-ERR: atom 35 PRO QB not found in molecular structure %READC-ERR: atom 35 PRO 2HG not found in molecular structure %READC-ERR: atom 35 PRO 3HG not found in molecular structure %READC-ERR: atom 35 PRO QG not found in molecular structure %READC-ERR: atom 35 PRO 2HD not found in molecular structure %READC-ERR: atom 35 PRO 3HD not found in molecular structure %READC-ERR: atom 35 PRO QD not found in molecular structure %READC-ERR: atom 36 PHE 2HB not found in molecular structure %READC-ERR: atom 36 PHE 3HB not found in molecular structure %READC-ERR: atom 36 PHE QB not found in molecular structure %READC-ERR: atom 36 PHE QD not found in molecular structure %READC-ERR: atom 36 PHE QE not found in molecular structure %READC-ERR: atom 36 PHE QR not found in molecular structure %READC-ERR: atom 37 PRO 2HB not found in molecular structure %READC-ERR: atom 37 PRO 3HB not found in molecular structure %READC-ERR: atom 37 PRO QB not found in molecular structure %READC-ERR: atom 37 PRO 2HG not found in molecular structure %READC-ERR: atom 37 PRO 3HG not found in molecular structure %READC-ERR: atom 37 PRO QG not found in molecular structure %READC-ERR: atom 37 PRO 2HD not found in molecular structure %READC-ERR: atom 37 PRO 3HD not found in molecular structure %READC-ERR: atom 37 PRO QD not found in molecular structure %READC-ERR: atom 38 ILE QG2 not found in molecular structure %READC-ERR: atom 38 ILE 1HG2 not found in molecular structure %READC-ERR: atom 38 ILE 2HG2 not found in molecular structure %READC-ERR: atom 38 ILE 3HG2 not found in molecular structure %READC-ERR: atom 38 ILE 2HG1 not found in molecular structure %READC-ERR: atom 38 ILE 3HG1 not found in molecular structure %READC-ERR: atom 38 ILE QG1 not found in molecular structure %READC-ERR: atom 38 ILE QD1 not found in molecular structure %READC-ERR: atom 38 ILE 1HD1 not found in molecular structure %READC-ERR: atom 38 ILE 2HD1 not found in molecular structure %READC-ERR: atom 38 ILE 3HD1 not found in molecular structure %READC-ERR: atom 39 THR QG2 not found in molecular structure %READC-ERR: atom 39 THR 1HG2 not found in molecular structure %READC-ERR: atom 39 THR 2HG2 not found in molecular structure %READC-ERR: atom 39 THR 3HG2 not found in molecular structure %READC-ERR: atom 40 VAL QG1 not found in molecular structure %READC-ERR: atom 40 VAL QG2 not found in molecular structure %READC-ERR: atom 40 VAL 1HG1 not found in molecular structure %READC-ERR: atom 40 VAL 2HG1 not found in molecular structure %READC-ERR: atom 40 VAL 3HG1 not found in molecular structure %READC-ERR: atom 40 VAL 1HG2 not found in molecular structure %READC-ERR: atom 40 VAL 2HG2 not found in molecular structure %READC-ERR: atom 40 VAL 3HG2 not found in molecular structure %READC-ERR: atom 40 VAL QQG not found in molecular structure %READC-ERR: atom 41 ASP 2HB not found in molecular structure %READC-ERR: atom 41 ASP 3HB not found in molecular structure %READC-ERR: atom 41 ASP QB not found in molecular structure %READC-ERR: atom 42 LEU 2HB not found in molecular structure %READC-ERR: atom 42 LEU 3HB not found in molecular structure %READC-ERR: atom 42 LEU QB not found in molecular structure %READC-ERR: atom 42 LEU QD1 not found in molecular structure %READC-ERR: atom 42 LEU QD2 not found in molecular structure %READC-ERR: atom 42 LEU 1HD1 not found in molecular structure %READC-ERR: atom 42 LEU 2HD1 not found in molecular structure %READC-ERR: atom 42 LEU 3HD1 not found in molecular structure %READC-ERR: atom 42 LEU 1HD2 not found in molecular structure %READC-ERR: atom 42 LEU 2HD2 not found in molecular structure %READC-ERR: atom 42 LEU 3HD2 not found in molecular structure %READC-ERR: atom 42 LEU QQD not found in molecular structure %READC-ERR: atom 43 LEU 2HB not found in molecular structure %READC-ERR: atom 43 LEU 3HB not found in molecular structure %READC-ERR: atom 43 LEU QB not found in molecular structure %READC-ERR: atom 43 LEU QD1 not found in molecular structure %READC-ERR: atom 43 LEU QD2 not found in molecular structure %READC-ERR: atom 43 LEU 1HD1 not found in molecular structure %READC-ERR: atom 43 LEU 2HD1 not found in molecular structure %READC-ERR: atom 43 LEU 3HD1 not found in molecular structure %READC-ERR: atom 43 LEU 1HD2 not found in molecular structure %READC-ERR: atom 43 LEU 2HD2 not found in molecular structure %READC-ERR: atom 43 LEU 3HD2 not found in molecular structure %READC-ERR: atom 43 LEU QQD 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 TYR 2HB not found in molecular structure %READC-ERR: atom 45 TYR 3HB not found in molecular structure %READC-ERR: atom 45 TYR QB not found in molecular structure %READC-ERR: atom 45 TYR QD not found in molecular structure %READC-ERR: atom 45 TYR QE not found in molecular structure %READC-ERR: atom 45 TYR QR not found in molecular structure %READC-ERR: atom 46 SER 2HB not found in molecular structure %READC-ERR: atom 46 SER 3HB not found in molecular structure %READC-ERR: atom 46 SER QB not found in molecular structure %READC-ERR: atom 47 GLY 1HA not found in molecular structure %READC-ERR: atom 47 GLY 2HA not found in molecular structure %READC-ERR: atom 47 GLY QA not found in molecular structure %READC-ERR: atom 48 ARG 2HB not found in molecular structure %READC-ERR: atom 48 ARG 3HB not found in molecular structure %READC-ERR: atom 48 ARG QB not found in molecular structure %READC-ERR: atom 48 ARG 2HG not found in molecular structure %READC-ERR: atom 48 ARG 3HG not found in molecular structure %READC-ERR: atom 48 ARG QG not found in molecular structure %READC-ERR: atom 48 ARG 2HD not found in molecular structure %READC-ERR: atom 48 ARG 3HD not found in molecular structure %READC-ERR: atom 48 ARG QD not found in molecular structure %READC-ERR: atom 48 ARG 1HH1 not found in molecular structure %READC-ERR: atom 48 ARG 2HH1 not found in molecular structure %READC-ERR: atom 48 ARG QH1 not found in molecular structure %READC-ERR: atom 48 ARG 1HH2 not found in molecular structure %READC-ERR: atom 48 ARG 2HH2 not found in molecular structure %READC-ERR: atom 48 ARG QH2 not found in molecular structure %READC-ERR: atom 49 SER 2HB not found in molecular structure %READC-ERR: atom 49 SER 3HB not found in molecular structure %READC-ERR: atom 49 SER QB not found in molecular structure %READC-ERR: atom 50 TRP 2HB not found in molecular structure %READC-ERR: atom 50 TRP 3HB not found in molecular structure %READC-ERR: atom 50 TRP QB not found in molecular structure %READC-ERR: atom 51 THR QG2 not found in molecular structure %READC-ERR: atom 51 THR 1HG2 not found in molecular structure %READC-ERR: atom 51 THR 2HG2 not found in molecular structure %READC-ERR: atom 51 THR 3HG2 not found in molecular structure %READC-ERR: atom 52 VAL QG1 not found in molecular structure %READC-ERR: atom 52 VAL QG2 not found in molecular structure %READC-ERR: atom 52 VAL 1HG1 not found in molecular structure %READC-ERR: atom 52 VAL 2HG1 not found in molecular structure %READC-ERR: atom 52 VAL 3HG1 not found in molecular structure %READC-ERR: atom 52 VAL 1HG2 not found in molecular structure %READC-ERR: atom 52 VAL 2HG2 not found in molecular structure %READC-ERR: atom 52 VAL 3HG2 not found in molecular structure %READC-ERR: atom 52 VAL QQG not found in molecular structure %READC-ERR: atom 53 ARG 2HB not found in molecular structure %READC-ERR: atom 53 ARG 3HB not found in molecular structure %READC-ERR: atom 53 ARG QB not found in molecular structure %READC-ERR: atom 53 ARG 2HG not found in molecular structure %READC-ERR: atom 53 ARG 3HG not found in molecular structure %READC-ERR: atom 53 ARG QG not found in molecular structure %READC-ERR: atom 53 ARG 2HD not found in molecular structure %READC-ERR: atom 53 ARG 3HD not found in molecular structure %READC-ERR: atom 53 ARG QD not found in molecular structure %READC-ERR: atom 53 ARG 1HH1 not found in molecular structure %READC-ERR: atom 53 ARG 2HH1 not found in molecular structure %READC-ERR: atom 53 ARG QH1 not found in molecular structure %READC-ERR: atom 53 ARG 1HH2 not found in molecular structure %READC-ERR: atom 53 ARG 2HH2 not found in molecular structure %READC-ERR: atom 53 ARG QH2 not found in molecular structure %READC-ERR: atom 54 MET 2HB not found in molecular structure %READC-ERR: atom 54 MET 3HB not found in molecular structure %READC-ERR: atom 54 MET QB not found in molecular structure %READC-ERR: atom 54 MET 2HG not found in molecular structure %READC-ERR: atom 54 MET 3HG not found in molecular structure %READC-ERR: atom 54 MET QG not found in molecular structure %READC-ERR: atom 54 MET QE not found in molecular structure %READC-ERR: atom 54 MET 1HE not found in molecular structure %READC-ERR: atom 54 MET 2HE not found in molecular structure %READC-ERR: atom 54 MET 3HE not found in molecular structure %READC-ERR: atom 55 LYS 2HB not found in molecular structure %READC-ERR: atom 55 LYS 3HB not found in molecular structure %READC-ERR: atom 55 LYS QB not found in molecular structure %READC-ERR: atom 55 LYS 2HG not found in molecular structure %READC-ERR: atom 55 LYS 3HG not found in molecular structure %READC-ERR: atom 55 LYS QG not found in molecular structure %READC-ERR: atom 55 LYS 2HD not found in molecular structure %READC-ERR: atom 55 LYS 3HD not found in molecular structure %READC-ERR: atom 55 LYS QD not found in molecular structure %READC-ERR: atom 55 LYS 2HE not found in molecular structure %READC-ERR: atom 55 LYS 3HE not found in molecular structure %READC-ERR: atom 55 LYS QE not found in molecular structure %READC-ERR: atom 55 LYS 1HZ not found in molecular structure %READC-ERR: atom 55 LYS 2HZ not found in molecular structure %READC-ERR: atom 55 LYS 3HZ not found in molecular structure %READC-ERR: atom 55 LYS QZ not found in molecular structure %READC-ERR: atom 56 LYS 2HB not found in molecular structure %READC-ERR: atom 56 LYS 3HB not found in molecular structure %READC-ERR: atom 56 LYS QB not found in molecular structure %READC-ERR: atom 56 LYS 2HG not found in molecular structure %READC-ERR: atom 56 LYS 3HG not found in molecular structure %READC-ERR: atom 56 LYS QG not found in molecular structure %READC-ERR: atom 56 LYS 2HD not found in molecular structure %READC-ERR: atom 56 LYS 3HD not found in molecular structure %READC-ERR: atom 56 LYS QD not found in molecular structure %READC-ERR: atom 56 LYS 2HE not found in molecular structure %READC-ERR: atom 56 LYS 3HE not found in molecular structure %READC-ERR: atom 56 LYS QE not found in molecular structure %READC-ERR: atom 56 LYS 1HZ not found in molecular structure %READC-ERR: atom 56 LYS 2HZ not found in molecular structure %READC-ERR: atom 56 LYS 3HZ not found in molecular structure %READC-ERR: atom 56 LYS QZ not found in molecular structure %READC-ERR: atom 57 ARG 2HB not found in molecular structure %READC-ERR: atom 57 ARG 3HB not found in molecular structure %READC-ERR: atom 57 ARG QB not found in molecular structure %READC-ERR: atom 57 ARG 2HG not found in molecular structure %READC-ERR: atom 57 ARG 3HG not found in molecular structure %READC-ERR: atom 57 ARG QG not found in molecular structure %READC-ERR: atom 57 ARG 2HD not found in molecular structure %READC-ERR: atom 57 ARG 3HD not found in molecular structure %READC-ERR: atom 57 ARG QD not found in molecular structure %READC-ERR: atom 57 ARG 1HH1 not found in molecular structure %READC-ERR: atom 57 ARG 2HH1 not found in molecular structure %READC-ERR: atom 57 ARG QH1 not found in molecular structure %READC-ERR: atom 57 ARG 1HH2 not found in molecular structure %READC-ERR: atom 57 ARG 2HH2 not found in molecular structure %READC-ERR: atom 57 ARG QH2 not found in molecular structure %READC-ERR: atom 58 GLY 1HA not found in molecular structure %READC-ERR: atom 58 GLY 2HA not found in molecular structure %READC-ERR: atom 58 GLY QA not found in molecular structure %READC-ERR: atom 59 GLU 2HB not found in molecular structure %READC-ERR: atom 59 GLU 3HB not found in molecular structure %READC-ERR: atom 59 GLU QB not found in molecular structure %READC-ERR: atom 59 GLU 2HG not found in molecular structure %READC-ERR: atom 59 GLU 3HG not found in molecular structure %READC-ERR: atom 59 GLU QG not found in molecular structure %READC-ERR: atom 60 LYS 2HB not found in molecular structure %READC-ERR: atom 60 LYS 3HB not found in molecular structure %READC-ERR: atom 60 LYS QB not found in molecular structure %READC-ERR: atom 60 LYS 2HG not found in molecular structure %READC-ERR: atom 60 LYS 3HG not found in molecular structure %READC-ERR: atom 60 LYS QG not found in molecular structure %READC-ERR: atom 60 LYS 2HD not found in molecular structure %READC-ERR: atom 60 LYS 3HD not found in molecular structure %READC-ERR: atom 60 LYS QD not found in molecular structure %READC-ERR: atom 60 LYS 2HE not found in molecular structure %READC-ERR: atom 60 LYS 3HE not found in molecular structure %READC-ERR: atom 60 LYS QE not found in molecular structure %READC-ERR: atom 60 LYS 1HZ not found in molecular structure %READC-ERR: atom 60 LYS 2HZ not found in molecular structure %READC-ERR: atom 60 LYS 3HZ not found in molecular structure %READC-ERR: atom 60 LYS QZ not found in molecular structure %READC-ERR: atom 61 VAL QG1 not found in molecular structure %READC-ERR: atom 61 VAL QG2 not found in molecular structure %READC-ERR: atom 61 VAL 1HG1 not found in molecular structure %READC-ERR: atom 61 VAL 2HG1 not found in molecular structure %READC-ERR: atom 61 VAL 3HG1 not found in molecular structure %READC-ERR: atom 61 VAL 1HG2 not found in molecular structure %READC-ERR: atom 61 VAL 2HG2 not found in molecular structure %READC-ERR: atom 61 VAL 3HG2 not found in molecular structure %READC-ERR: atom 61 VAL QQG not found in molecular structure %READC-ERR: atom 62 PHE 2HB not found in molecular structure %READC-ERR: atom 62 PHE 3HB not found in molecular structure %READC-ERR: atom 62 PHE QB not found in molecular structure %READC-ERR: atom 62 PHE QD not found in molecular structure %READC-ERR: atom 62 PHE QE not found in molecular structure %READC-ERR: atom 62 PHE QR not found in molecular structure %READC-ERR: atom 63 LEU 2HB not found in molecular structure %READC-ERR: atom 63 LEU 3HB not found in molecular structure %READC-ERR: atom 63 LEU QB not found in molecular structure %READC-ERR: atom 63 LEU QD1 not found in molecular structure %READC-ERR: atom 63 LEU QD2 not found in molecular structure %READC-ERR: atom 63 LEU 1HD1 not found in molecular structure %READC-ERR: atom 63 LEU 2HD1 not found in molecular structure %READC-ERR: atom 63 LEU 3HD1 not found in molecular structure %READC-ERR: atom 63 LEU 1HD2 not found in molecular structure %READC-ERR: atom 63 LEU 2HD2 not found in molecular structure %READC-ERR: atom 63 LEU 3HD2 not found in molecular structure %READC-ERR: atom 63 LEU QQD not found in molecular structure %READC-ERR: atom 64 THR QG2 not found in molecular structure %READC-ERR: atom 64 THR 1HG2 not found in molecular structure %READC-ERR: atom 64 THR 2HG2 not found in molecular structure %READC-ERR: atom 64 THR 3HG2 not found in molecular structure %READC-ERR: atom 65 VAL QG1 not found in molecular structure %READC-ERR: atom 65 VAL QG2 not found in molecular structure %READC-ERR: atom 65 VAL 1HG1 not found in molecular structure %READC-ERR: atom 65 VAL 2HG1 not found in molecular structure %READC-ERR: atom 65 VAL 3HG1 not found in molecular structure %READC-ERR: atom 65 VAL 1HG2 not found in molecular structure %READC-ERR: atom 65 VAL 2HG2 not found in molecular structure %READC-ERR: atom 65 VAL 3HG2 not found in molecular structure %READC-ERR: atom 65 VAL QQG not found in molecular structure %READC-ERR: atom 66 GLY 1HA not found in molecular structure %READC-ERR: atom 66 GLY 2HA not found in molecular structure %READC-ERR: atom 66 GLY QA not found in molecular structure %READC-ERR: atom 67 TRP 2HB not found in molecular structure %READC-ERR: atom 67 TRP 3HB not found in molecular structure %READC-ERR: atom 67 TRP QB not found in molecular structure %READC-ERR: atom 68 GLU 2HB not found in molecular structure %READC-ERR: atom 68 GLU 3HB not found in molecular structure %READC-ERR: atom 68 GLU QB not found in molecular structure %READC-ERR: atom 68 GLU 2HG not found in molecular structure %READC-ERR: atom 68 GLU 3HG not found in molecular structure %READC-ERR: atom 68 GLU QG not found in molecular structure %READC-ERR: atom 69 ASN 2HB not found in molecular structure %READC-ERR: atom 69 ASN 3HB not found in molecular structure %READC-ERR: atom 69 ASN QB not found in molecular structure %READC-ERR: atom 69 ASN 1HD2 not found in molecular structure %READC-ERR: atom 69 ASN 2HD2 not found in molecular structure %READC-ERR: atom 69 ASN QD2 not found in molecular structure %READC-ERR: atom 70 PHE 2HB not found in molecular structure %READC-ERR: atom 70 PHE 3HB not found in molecular structure %READC-ERR: atom 70 PHE QB not found in molecular structure %READC-ERR: atom 70 PHE QD not found in molecular structure %READC-ERR: atom 70 PHE QE not found in molecular structure %READC-ERR: atom 70 PHE QR not found in molecular structure %READC-ERR: atom 71 VAL QG1 not found in molecular structure %READC-ERR: atom 71 VAL QG2 not found in molecular structure %READC-ERR: atom 71 VAL 1HG1 not found in molecular structure %READC-ERR: atom 71 VAL 2HG1 not found in molecular structure %READC-ERR: atom 71 VAL 3HG1 not found in molecular structure %READC-ERR: atom 71 VAL 1HG2 not found in molecular structure %READC-ERR: atom 71 VAL 2HG2 not found in molecular structure %READC-ERR: atom 71 VAL 3HG2 not found in molecular structure %READC-ERR: atom 71 VAL QQG not found in molecular structure %READC-ERR: atom 72 LYS 2HB not found in molecular structure %READC-ERR: atom 72 LYS 3HB not found in molecular structure %READC-ERR: atom 72 LYS QB not found in molecular structure %READC-ERR: atom 72 LYS 2HG not found in molecular structure %READC-ERR: atom 72 LYS 3HG not found in molecular structure %READC-ERR: atom 72 LYS QG not found in molecular structure %READC-ERR: atom 72 LYS 2HD not found in molecular structure %READC-ERR: atom 72 LYS 3HD not found in molecular structure %READC-ERR: atom 72 LYS QD not found in molecular structure %READC-ERR: atom 72 LYS 2HE not found in molecular structure %READC-ERR: atom 72 LYS 3HE not found in molecular structure %READC-ERR: atom 72 LYS QE not found in molecular structure %READC-ERR: atom 72 LYS 1HZ not found in molecular structure %READC-ERR: atom 72 LYS 2HZ not found in molecular structure %READC-ERR: atom 72 LYS 3HZ not found in molecular structure %READC-ERR: atom 72 LYS QZ not found in molecular structure %READC-ERR: atom 73 ASP 2HB not found in molecular structure %READC-ERR: atom 73 ASP 3HB not found in molecular structure %READC-ERR: atom 73 ASP QB not found in molecular structure %READC-ERR: atom 74 ASN 2HB not found in molecular structure %READC-ERR: atom 74 ASN 3HB not found in molecular structure %READC-ERR: atom 74 ASN QB not found in molecular structure %READC-ERR: atom 74 ASN 1HD2 not found in molecular structure %READC-ERR: atom 74 ASN 2HD2 not found in molecular structure %READC-ERR: atom 74 ASN QD2 not found in molecular structure %READC-ERR: atom 75 ASN 2HB not found in molecular structure %READC-ERR: atom 75 ASN 3HB not found in molecular structure %READC-ERR: atom 75 ASN QB not found in molecular structure %READC-ERR: atom 75 ASN 1HD2 not found in molecular structure %READC-ERR: atom 75 ASN 2HD2 not found in molecular structure %READC-ERR: atom 75 ASN QD2 not found in molecular structure %READC-ERR: atom 76 LEU 2HB not found in molecular structure %READC-ERR: atom 76 LEU 3HB not found in molecular structure %READC-ERR: atom 76 LEU QB not found in molecular structure %READC-ERR: atom 76 LEU QD1 not found in molecular structure %READC-ERR: atom 76 LEU QD2 not found in molecular structure %READC-ERR: atom 76 LEU 1HD1 not found in molecular structure %READC-ERR: atom 76 LEU 2HD1 not found in molecular structure %READC-ERR: atom 76 LEU 3HD1 not found in molecular structure %READC-ERR: atom 76 LEU 1HD2 not found in molecular structure %READC-ERR: atom 76 LEU 2HD2 not found in molecular structure %READC-ERR: atom 76 LEU 3HD2 not found in molecular structure %READC-ERR: atom 76 LEU QQD not found in molecular structure %READC-ERR: atom 77 GLU 2HB not found in molecular structure %READC-ERR: atom 77 GLU 3HB not found in molecular structure %READC-ERR: atom 77 GLU QB not found in molecular structure %READC-ERR: atom 77 GLU 2HG not found in molecular structure %READC-ERR: atom 77 GLU 3HG not found in molecular structure %READC-ERR: atom 77 GLU QG not found in molecular structure %READC-ERR: atom 78 ASP 2HB not found in molecular structure %READC-ERR: atom 78 ASP 3HB not found in molecular structure %READC-ERR: atom 78 ASP QB not found in molecular structure %READC-ERR: atom 79 GLY 1HA not found in molecular structure %READC-ERR: atom 79 GLY 2HA not found in molecular structure %READC-ERR: atom 79 GLY QA not found in molecular structure %READC-ERR: atom 80 LYS 2HB not found in molecular structure %READC-ERR: atom 80 LYS 3HB not found in molecular structure %READC-ERR: atom 80 LYS QB not found in molecular structure %READC-ERR: atom 80 LYS 2HG not found in molecular structure %READC-ERR: atom 80 LYS 3HG not found in molecular structure %READC-ERR: atom 80 LYS QG not found in molecular structure %READC-ERR: atom 80 LYS 2HD not found in molecular structure %READC-ERR: atom 80 LYS 3HD not found in molecular structure %READC-ERR: atom 80 LYS QD not found in molecular structure %READC-ERR: atom 80 LYS 2HE not found in molecular structure %READC-ERR: atom 80 LYS 3HE not found in molecular structure %READC-ERR: atom 80 LYS QE not found in molecular structure %READC-ERR: atom 80 LYS 1HZ not found in molecular structure %READC-ERR: atom 80 LYS 2HZ not found in molecular structure %READC-ERR: atom 80 LYS 3HZ not found in molecular structure %READC-ERR: atom 80 LYS QZ not found in molecular structure %READC-ERR: atom 81 TYR 2HB not found in molecular structure %READC-ERR: atom 81 TYR 3HB not found in molecular structure %READC-ERR: atom 81 TYR QB not found in molecular structure %READC-ERR: atom 81 TYR QD not found in molecular structure %READC-ERR: atom 81 TYR QE not found in molecular structure %READC-ERR: atom 81 TYR QR not found in molecular structure %READC-ERR: atom 82 LEU 2HB not found in molecular structure %READC-ERR: atom 82 LEU 3HB not found in molecular structure %READC-ERR: atom 82 LEU QB not found in molecular structure %READC-ERR: atom 82 LEU QD1 not found in molecular structure %READC-ERR: atom 82 LEU QD2 not found in molecular structure %READC-ERR: atom 82 LEU 1HD1 not found in molecular structure %READC-ERR: atom 82 LEU 2HD1 not found in molecular structure %READC-ERR: atom 82 LEU 3HD1 not found in molecular structure %READC-ERR: atom 82 LEU 1HD2 not found in molecular structure %READC-ERR: atom 82 LEU 2HD2 not found in molecular structure %READC-ERR: atom 82 LEU 3HD2 not found in molecular structure %READC-ERR: atom 82 LEU QQD not found in molecular structure %READC-ERR: atom 83 GLN 2HB not found in molecular structure %READC-ERR: atom 83 GLN 3HB not found in molecular structure %READC-ERR: atom 83 GLN QB not found in molecular structure %READC-ERR: atom 83 GLN 2HG not found in molecular structure %READC-ERR: atom 83 GLN 3HG not found in molecular structure %READC-ERR: atom 83 GLN QG not found in molecular structure %READC-ERR: atom 83 GLN 1HE2 not found in molecular structure %READC-ERR: atom 83 GLN 2HE2 not found in molecular structure %READC-ERR: atom 83 GLN QE2 not found in molecular structure %READC-ERR: atom 84 PHE 2HB not found in molecular structure %READC-ERR: atom 84 PHE 3HB not found in molecular structure %READC-ERR: atom 84 PHE QB not found in molecular structure %READC-ERR: atom 84 PHE QD not found in molecular structure %READC-ERR: atom 84 PHE QE not found in molecular structure %READC-ERR: atom 84 PHE QR not found in molecular structure %READC-ERR: atom 85 ILE QG2 not found in molecular structure %READC-ERR: atom 85 ILE 1HG2 not found in molecular structure %READC-ERR: atom 85 ILE 2HG2 not found in molecular structure %READC-ERR: atom 85 ILE 3HG2 not found in molecular structure %READC-ERR: atom 85 ILE 2HG1 not found in molecular structure %READC-ERR: atom 85 ILE 3HG1 not found in molecular structure %READC-ERR: atom 85 ILE QG1 not found in molecular structure %READC-ERR: atom 85 ILE QD1 not found in molecular structure %READC-ERR: atom 85 ILE 1HD1 not found in molecular structure %READC-ERR: atom 85 ILE 2HD1 not found in molecular structure %READC-ERR: atom 85 ILE 3HD1 not found in molecular structure %READC-ERR: atom 86 TYR 2HB not found in molecular structure %READC-ERR: atom 86 TYR 3HB not found in molecular structure %READC-ERR: atom 86 TYR QB not found in molecular structure %READC-ERR: atom 86 TYR QD not found in molecular structure %READC-ERR: atom 86 TYR QE not found in molecular structure %READC-ERR: atom 86 TYR QR not found in molecular structure %READC-ERR: atom 87 ASP 2HB not found in molecular structure %READC-ERR: atom 87 ASP 3HB not found in molecular structure %READC-ERR: atom 87 ASP QB not found in molecular structure %READC-ERR: atom 88 ARG 2HB not found in molecular structure %READC-ERR: atom 88 ARG 3HB not found in molecular structure %READC-ERR: atom 88 ARG QB not found in molecular structure %READC-ERR: atom 88 ARG 2HG not found in molecular structure %READC-ERR: atom 88 ARG 3HG not found in molecular structure %READC-ERR: atom 88 ARG QG not found in molecular structure %READC-ERR: atom 88 ARG 2HD not found in molecular structure %READC-ERR: atom 88 ARG 3HD not found in molecular structure %READC-ERR: atom 88 ARG QD not found in molecular structure %READC-ERR: atom 88 ARG 1HH1 not found in molecular structure %READC-ERR: atom 88 ARG 2HH1 not found in molecular structure %READC-ERR: atom 88 ARG QH1 not found in molecular structure %READC-ERR: atom 88 ARG 1HH2 not found in molecular structure %READC-ERR: atom 88 ARG 2HH2 not found in molecular structure %READC-ERR: atom 88 ARG QH2 not found in molecular structure %READC-ERR: atom 89 ASP 2HB not found in molecular structure %READC-ERR: atom 89 ASP 3HB not found in molecular structure %READC-ERR: atom 89 ASP QB not found in molecular structure %READC-ERR: atom 90 ARG 2HB not found in molecular structure %READC-ERR: atom 90 ARG 3HB not found in molecular structure %READC-ERR: atom 90 ARG QB not found in molecular structure %READC-ERR: atom 90 ARG 2HG not found in molecular structure %READC-ERR: atom 90 ARG 3HG not found in molecular structure %READC-ERR: atom 90 ARG QG not found in molecular structure %READC-ERR: atom 90 ARG 2HD not found in molecular structure %READC-ERR: atom 90 ARG 3HD not found in molecular structure %READC-ERR: atom 90 ARG QD not found in molecular structure %READC-ERR: atom 90 ARG 1HH1 not found in molecular structure %READC-ERR: atom 90 ARG 2HH1 not found in molecular structure %READC-ERR: atom 90 ARG QH1 not found in molecular structure %READC-ERR: atom 90 ARG 1HH2 not found in molecular structure %READC-ERR: atom 90 ARG 2HH2 not found in molecular structure %READC-ERR: atom 90 ARG QH2 not found in molecular structure %READC-ERR: atom 91 THR QG2 not found in molecular structure %READC-ERR: atom 91 THR 1HG2 not found in molecular structure %READC-ERR: atom 91 THR 2HG2 not found in molecular structure %READC-ERR: atom 91 THR 3HG2 not found in molecular structure %READC-ERR: atom 92 PHE 2HB not found in molecular structure %READC-ERR: atom 92 PHE 3HB not found in molecular structure %READC-ERR: atom 92 PHE QB not found in molecular structure %READC-ERR: atom 92 PHE QD not found in molecular structure %READC-ERR: atom 92 PHE QE not found in molecular structure %READC-ERR: atom 92 PHE QR not found in molecular structure %READC-ERR: atom 93 TYR 2HB not found in molecular structure %READC-ERR: atom 93 TYR 3HB not found in molecular structure %READC-ERR: atom 93 TYR QB not found in molecular structure %READC-ERR: atom 93 TYR QD not found in molecular structure %READC-ERR: atom 93 TYR QE not found in molecular structure %READC-ERR: atom 93 TYR QR not found in molecular structure %READC-ERR: atom 94 VAL QG1 not found in molecular structure %READC-ERR: atom 94 VAL QG2 not found in molecular structure %READC-ERR: atom 94 VAL 1HG1 not found in molecular structure %READC-ERR: atom 94 VAL 2HG1 not found in molecular structure %READC-ERR: atom 94 VAL 3HG1 not found in molecular structure %READC-ERR: atom 94 VAL 1HG2 not found in molecular structure %READC-ERR: atom 94 VAL 2HG2 not found in molecular structure %READC-ERR: atom 94 VAL 3HG2 not found in molecular structure %READC-ERR: atom 94 VAL QQG not found in molecular structure %READC-ERR: atom 95 ILE QG2 not found in molecular structure %READC-ERR: atom 95 ILE 1HG2 not found in molecular structure %READC-ERR: atom 95 ILE 2HG2 not found in molecular structure %READC-ERR: atom 95 ILE 3HG2 not found in molecular structure %READC-ERR: atom 95 ILE 2HG1 not found in molecular structure %READC-ERR: atom 95 ILE 3HG1 not found in molecular structure %READC-ERR: atom 95 ILE QG1 not found in molecular structure %READC-ERR: atom 95 ILE QD1 not found in molecular structure %READC-ERR: atom 95 ILE 1HD1 not found in molecular structure %READC-ERR: atom 95 ILE 2HD1 not found in molecular structure %READC-ERR: atom 95 ILE 3HD1 not found in molecular structure %READC-ERR: atom 96 ILE QG2 not found in molecular structure %READC-ERR: atom 96 ILE 1HG2 not found in molecular structure %READC-ERR: atom 96 ILE 2HG2 not found in molecular structure %READC-ERR: atom 96 ILE 3HG2 not found in molecular structure %READC-ERR: atom 96 ILE 2HG1 not found in molecular structure %READC-ERR: atom 96 ILE 3HG1 not found in molecular structure %READC-ERR: atom 96 ILE QG1 not found in molecular structure %READC-ERR: atom 96 ILE QD1 not found in molecular structure %READC-ERR: atom 96 ILE 1HD1 not found in molecular structure %READC-ERR: atom 96 ILE 2HD1 not found in molecular structure %READC-ERR: atom 96 ILE 3HD1 not found in molecular structure %READC-ERR: atom 97 TYR 2HB not found in molecular structure %READC-ERR: atom 97 TYR 3HB not found in molecular structure %READC-ERR: atom 97 TYR QB not found in molecular structure %READC-ERR: atom 97 TYR QD not found in molecular structure %READC-ERR: atom 97 TYR QE not found in molecular structure %READC-ERR: atom 97 TYR QR not found in molecular structure %READC-ERR: atom 98 GLY 1HA not found in molecular structure %READC-ERR: atom 98 GLY 2HA not found in molecular structure %READC-ERR: atom 98 GLY QA not found in molecular structure %READC-ERR: atom 99 HIS 2HB not found in molecular structure %READC-ERR: atom 99 HIS 3HB not found in molecular structure %READC-ERR: atom 99 HIS QB not found in molecular structure %READC-ERR: atom 100 ASN 2HB not found in molecular structure %READC-ERR: atom 100 ASN 3HB not found in molecular structure %READC-ERR: atom 100 ASN QB not found in molecular structure %READC-ERR: atom 100 ASN 1HD2 not found in molecular structure %READC-ERR: atom 100 ASN 2HD2 not found in molecular structure %READC-ERR: atom 100 ASN QD2 not found in molecular structure %READC-ERR: atom 101 MET 2HB not found in molecular structure %READC-ERR: atom 101 MET 3HB not found in molecular structure %READC-ERR: atom 101 MET QB not found in molecular structure %READC-ERR: atom 101 MET 2HG not found in molecular structure %READC-ERR: atom 101 MET 3HG not found in molecular structure %READC-ERR: atom 101 MET QG not found in molecular structure %READC-ERR: atom 101 MET QE not found in molecular structure %READC-ERR: atom 101 MET 1HE not found in molecular structure %READC-ERR: atom 101 MET 2HE not found in molecular structure %READC-ERR: atom 101 MET 3HE not found in molecular structure %READC-ERR: atom 102 CYS 2HB not found in molecular structure %READC-ERR: atom 102 CYS 3HB not found in molecular structure %READC-ERR: atom 102 CYS QB not found in molecular structure %READC-ERR: atom 102 CYS 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 ( $log_level = verbose ) then CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end CNSsolve> end if CNSsolve> CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1677 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 507 atoms have been selected out of 1677 CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 830 atoms have been selected out of 1677 SHOW: sum over selected elements = 830.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 830.000 (real) CNSsolve> CNSsolve> !evaluate ($tobuild=0) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 847 atoms have been selected out of 1677 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 830 atoms have been selected out of 1677 SHOW: sum over selected elements = 830.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 830.000 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 102 atoms have been selected out of 1677 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 1.366778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.36678 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 0.332556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.332556 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -2.087111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.08711 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 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 $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 5.437571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.43757 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 0.687286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.687286 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = -0.836857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.836857 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 30.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 7.347700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.34770 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 2.953000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.95300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 1.796000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.79600 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 42.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 7.873364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.87336 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -0.275000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.275000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 4.939455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.93945 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 56.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 9.638000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.63800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 1.027200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.02720 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 7.484000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.48400 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 63.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 9.507000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.50700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -0.293455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.293455 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 11.693182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.6932 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 78.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 13.847500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.8475 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 0.382000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.382000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 11.745300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.7453 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 94.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 15.769818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.7698 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -2.032636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.03264 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 15.360455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.3605 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 111.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 20.844778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.8448 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 2.166389 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.16639 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 16.260444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.2604 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 131.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 22.417100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.4171 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -0.793900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.793900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 17.585600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.5856 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 148.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 24.347545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.3475 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 2.674727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.67473 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 21.242364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.2424 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 170.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 27.663375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.6634 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 1.893125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.89313 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 22.188875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.1889 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 184.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 24.635167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.6352 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 1.981667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.98167 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 27.181500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.1815 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 204.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 29.413727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.4137 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 4.565364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.56536 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 27.623364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.6234 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 223.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 28.502556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.5026 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 4.418778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.41878 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 32.452000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.4520 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 234.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 32.150455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.1505 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 7.629727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.62973 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 31.107091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.1071 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 28.596091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.5961 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 10.304182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.3042 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 28.961727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.9617 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 271.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 25.318333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.3183 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 6.729889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.72989 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 30.797889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.7979 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 282.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 26.245889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.2459 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 8.706778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.70678 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 34.371444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.3714 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 293.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 24.219545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.2195 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.082091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.0821 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 33.440818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.4408 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 315.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 24.492222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.4922 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 11.938778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.9388 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 30.335667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.3357 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 326.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 22.073000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.0730 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 10.071182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.0712 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 26.471455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.4715 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 345.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 25.717364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.7174 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 9.402545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.40255 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 24.152182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.1522 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 22.359545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.3595 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 10.977273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.9773 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 20.704818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.7048 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 379.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 24.027125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.0271 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 8.648250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.64825 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 17.666500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.6665 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 393.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 25.391818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.3918 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 11.693364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.6934 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 14.263545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.2635 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 412.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 22.720000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.7200 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 8.370400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.37040 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 13.285400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.2854 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 18.435278 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.4353 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 7.710611 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.71061 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 16.261167 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.2612 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 439.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 20.805600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.8056 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 13.408300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.4083 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 14.254800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.2548 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 453.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 20.456636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.4566 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 11.656727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.6567 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 9.597273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.59727 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 468.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 16.332789 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.3328 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 8.050263 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.05026 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 10.660421 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.6604 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 489.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 16.525500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.5255 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 13.352556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.3526 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 15.860833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.8608 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 509.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 13.018000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.0180 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 15.936500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.9365 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 13.581250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.5813 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 523.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 13.117714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.1177 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 19.131571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.1316 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 11.385143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.3851 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 533.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 11.598000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.5980 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 20.816875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.8169 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 13.871500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.8715 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 547.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 12.640222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.6402 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 23.433333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.4333 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 18.614722 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.6147 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 567.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 12.593875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.5939 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 18.954625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.9546 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 19.683500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.6835 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 581.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 10.503818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.5038 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 20.470455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.4705 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 23.265000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.2650 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 600.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 9.993273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.99327 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 16.699545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.6995 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 25.192000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.1920 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 614.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 10.741900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.7419 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 12.891000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.8910 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 24.389600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.3896 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 630.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 7.745000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.74500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 10.493100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.4931 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 25.570900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.5709 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 642.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 11.131182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1312 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 6.954364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.95436 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 26.771545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.7715 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 661.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 8.032818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.03282 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 3.450727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.45073 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 27.323182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.3232 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 680.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 10.107100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.1071 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 0.819900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.819900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 30.551200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.5512 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 692.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 11.767789 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.7678 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -3.636579 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.63658 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 31.427368 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.4274 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 713.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 9.335222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.33522 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -1.336556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.33656 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 34.687000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.6870 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 724.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 6.597400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.59740 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 0.562800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.562800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 34.662800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.6628 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 731.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 8.677000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.67700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 4.538000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.53800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 37.446286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 37.4463 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 755.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 7.468889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.46889 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 6.576000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.57600 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 33.791778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.7918 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 766.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 11.795682 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.7957 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 6.441864 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.44186 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 32.899227 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.8992 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 790.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 9.823273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.82327 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.628545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.6285 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 31.530636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.5306 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 13.038700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.0387 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 12.325900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.3259 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 28.423400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.4234 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 820.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 13.576286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.5763 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 18.234500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.2345 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 28.381500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.3815 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 844.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 15.383300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.3833 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 16.842500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.8425 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 23.407600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.4076 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 861.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.419182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.4192 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 20.108727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.1087 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 24.775545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.7755 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 883.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 19.932545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.9325 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 20.034727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.0347 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 20.110818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.1108 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 905.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 24.653286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.6533 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 22.027571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.0276 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 24.289857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.2899 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 929.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 25.822600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.8226 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 21.757800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.7578 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 19.274800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.2748 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 936.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 27.990545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.9905 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.772182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.7722 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 16.304909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.3049 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 951.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 26.867636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.8676 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 16.379364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.3794 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 19.817273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.8173 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 973.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 22.063200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.0632 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 15.407300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.4073 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 20.025200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.0252 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 989.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 22.466444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.4664 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 16.670833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.6708 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 25.536222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.5362 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.836455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.8365 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 13.099000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.0990 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 26.275909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.2759 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1028.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 19.029455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.0295 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 16.443000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.4430 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 29.227182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.2272 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 16.898100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.8981 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 15.942200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.9422 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 32.712900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.7129 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1058.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 15.711000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.7110 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 11.979200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.9792 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 32.878600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.8786 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1065.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 19.179727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.1797 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 7.955773 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.95577 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 29.509000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.5090 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1089.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.821909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.8219 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 11.117636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.1176 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 35.138818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 35.1388 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1104.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 15.717100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.7171 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 9.215100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.21510 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 36.036100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 36.0361 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1118.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 15.914667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.9147 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 4.726444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.72644 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 31.217722 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.2177 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1138.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 19.797000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.7970 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 5.520700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.52070 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 33.113500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.1135 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1154.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 20.684909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.6849 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 5.590273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.59027 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 37.317455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 37.3175 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1176.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 15.769100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.7691 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 2.873600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.87360 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 36.587000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 36.5870 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1188.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 17.373500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.3735 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 0.177900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.177900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 34.347700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.3477 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1202.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 21.899800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.8998 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 1.035300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.03530 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 36.144700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 36.1447 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1216.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 21.463364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.4634 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 1.525636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.52564 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 31.677364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.6774 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1235.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 25.973000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.9730 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -0.303182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.303182 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 33.979818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.9798 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1250.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 29.388700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.3887 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -0.820800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.820800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 32.042800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.0428 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 27.348600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.3486 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -3.896200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.89620 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 29.782800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.7828 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1269.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 24.050909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.0509 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -3.716818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.71682 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 30.431545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.4315 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1291.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 24.471895 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.4719 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -4.720316 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.72032 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 23.966421 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.9664 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1312.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 21.152545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.1525 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 0.426273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.426273 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 23.616364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.6164 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1331.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.738364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.7384 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -1.853909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.85391 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 21.727273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.7273 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1348.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 16.909000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.9090 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 3.106611 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.10661 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 21.383500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.3835 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1368.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.502636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.5026 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 0.032818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.328182E-01 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.559000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.5590 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1387.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 11.797632 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.7976 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 5.869632 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.86963 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 16.200368 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.2004 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1408.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 7.448400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.44840 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 3.334100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.33410 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 15.072600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.0726 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1420.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 8.307000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.30700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 6.724429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.72443 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 10.494357 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.4944 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1444.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 5.951500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.95150 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 7.848900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.84890 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 16.016600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.0166 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1456.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 6.914357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.91436 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 12.156571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.1566 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 19.634643 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.6346 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1480.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 6.824545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.82455 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 6.950727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.95073 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 21.020727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.0207 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1494.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 12.326944 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.3269 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 6.372500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.37250 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 21.523722 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.5237 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1514.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 9.690947 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.69095 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -0.604053 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.604053 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 23.963526 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.9635 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1535.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 12.947800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.9478 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 0.651200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.651200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 26.886300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.8863 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1551.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 14.541545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.5415 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -3.367909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.36791 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 25.426000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.4260 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1570.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 17.119273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.1193 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -4.154091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.15409 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 28.723091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.7231 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1589.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 18.841526 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.8415 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -7.613947 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.61395 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 25.124842 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.1248 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1610.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 18.656600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.6566 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -10.356400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.3564 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 30.432400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.4324 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1617.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1677 SHOW: average of selected elements = 17.450533 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.4505 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1677 SHOW: average of selected elements = -14.769067 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.7691 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1677 SHOW: average of selected elements = 30.061400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.0614 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1635.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 20.593300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.5933 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -13.887100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.8871 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 34.597900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.5979 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1649.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 19.480900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.4809 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -11.652800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.6528 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 37.795200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 37.7952 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1666.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 21.505500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.5055 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -13.501875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.5019 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 40.581125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 40.5811 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 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 $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> evaluate ($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: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 830 atoms have been selected out of 1677 SELRPN: 1677 atoms have been selected out of 1677 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= 2490 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 830 exclusions and 0 interactions(1-4) %atoms " -9 -PHE -HD2 " and " -9 -PHE -HZ " only 0.10 A apart %atoms " -11 -LYS -HA " and " -11 -LYS -HZ1 " only 0.05 A apart %atoms " -22 -LEU -HD11" and " -22 -LEU -HD22" only 0.06 A apart %atoms " -28 -PHE -HE1 " and " -28 -PHE -HE2 " only 0.09 A apart %atoms " -48 -ARG -HD2 " and " -48 -ARG -HH11" only 0.09 A apart %atoms " -55 -LYS -HD1 " and " -55 -LYS -HE1 " only 0.08 A apart %atoms " -68 -GLU -HN " and " -68 -GLU -HG2 " only 0.07 A apart %atoms " -85 -ILE -HG11" and " -85 -ILE -HG23" only 0.07 A apart %atoms " -88 -ARG -HH12" and " -88 -ARG -HH22" only 0.07 A apart %atoms " -93 -TYR -HD2 " and " -93 -TYR -HE1 " only 0.07 A apart %atoms " -94 -VAL -HN " and " -94 -VAL -HG21" only 0.07 A apart NBONDS: found 106064 intra-atom interactions NBONDS: found 11 nonbonded violations NBONDS: found 104577 intra-atom interactions NBONDS: found 99706 intra-atom interactions NBONDS: found 96655 intra-atom interactions NBONDS: found 96970 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =447625.473 grad(E)=605.347 E(BOND)=71448.340 E(ANGL)=207952.020 | | E(VDW )=168225.113 | ------------------------------------------------------------------------------- NBONDS: found 97095 intra-atom interactions NBONDS: found 96925 intra-atom interactions NBONDS: found 97115 intra-atom interactions NBONDS: found 96996 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =158332.595 grad(E)=345.006 E(BOND)=27815.557 E(ANGL)=54667.776 | | E(VDW )=75849.262 | ------------------------------------------------------------------------------- NBONDS: found 97019 intra-atom interactions NBONDS: found 96912 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =131684.265 grad(E)=313.936 E(BOND)=21170.079 E(ANGL)=39467.581 | | E(VDW )=71046.605 | ------------------------------------------------------------------------------- NBONDS: found 96905 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =129966.615 grad(E)=312.275 E(BOND)=21314.044 E(ANGL)=38768.020 | | E(VDW )=69884.552 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =129591.441 grad(E)=312.023 E(BOND)=21304.166 E(ANGL)=38814.608 | | E(VDW )=69472.667 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 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)=525391.994 E(kin)=768.346 temperature=310.562 | | Etotal =524623.649 grad(E)=727.865 E(BOND)=21304.166 E(ANGL)=38814.608 | | E(IMPR)=464504.875 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=332833.524 E(kin)=57829.312 temperature=23374.324 | | Etotal =275004.212 grad(E)=398.877 E(BOND)=37332.404 E(ANGL)=102339.429 | | E(IMPR)=135332.379 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.41680 6.95546 24.10530 velocity [A/ps] : 0.38335 0.16774 0.56764 ang. mom. [amu A/ps] : 31539.56551-153204.07877 -6445.06210 kin. ener. [Kcal/mol] : 9.86535 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2490 NBONDS: found 96906 intra-atom interactions NBONDS: found 96331 intra-atom interactions NBONDS: found 96694 intra-atom interactions NBONDS: found 96619 intra-atom interactions NBONDS: found 96436 intra-atom interactions --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =246554.753 grad(E)=377.621 E(BOND)=37217.550 E(ANGL)=59500.306 | | E(IMPR)=105176.416 E(VDW )=44660.481 | ------------------------------------------------------------------------------- NBONDS: found 96811 intra-atom interactions NBONDS: found 96826 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =160626.487 grad(E)=260.453 E(BOND)=19036.166 E(ANGL)=26267.616 | | E(IMPR)=71365.244 E(VDW )=43957.461 | ------------------------------------------------------------------------------- NBONDS: found 96906 intra-atom interactions NBONDS: found 96858 intra-atom interactions NBONDS: found 96867 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =138862.157 grad(E)=261.112 E(BOND)=18758.408 E(ANGL)=20554.651 | | E(IMPR)=57211.102 E(VDW )=42337.995 | ------------------------------------------------------------------------------- NBONDS: found 96829 intra-atom interactions NBONDS: found 96843 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =124814.091 grad(E)=260.704 E(BOND)=18446.033 E(ANGL)=18051.676 | | E(IMPR)=46907.339 E(VDW )=41409.043 | ------------------------------------------------------------------------------- NBONDS: found 96850 intra-atom interactions NBONDS: found 96894 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =117620.233 grad(E)=257.874 E(BOND)=18551.426 E(ANGL)=16233.028 | | E(IMPR)=42156.283 E(VDW )=40679.496 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 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)=118379.868 E(kin)=759.635 temperature=307.041 | | Etotal =117620.233 grad(E)=257.874 E(BOND)=18551.426 E(ANGL)=16233.028 | | E(IMPR)=42156.283 E(VDW )=40679.496 | ------------------------------------------------------------------------------- NBONDS: found 96885 intra-atom interactions NBONDS: found 96902 intra-atom interactions NBONDS: found 96921 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=114412.740 E(kin)=3149.323 temperature=1272.941 | | Etotal =111263.416 grad(E)=263.051 E(BOND)=19020.345 E(ANGL)=14135.208 | | E(IMPR)=37448.654 E(VDW )=40659.210 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.42643 6.95368 24.09507 velocity [A/ps] : 0.19133 0.09610 0.13911 ang. mom. [amu A/ps] : -84411.94102 -8495.84419 10212.58830 kin. ener. [Kcal/mol] : 1.29323 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= 2490 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2719 exclusions and 0 interactions(1-4) NBONDS: found 95033 intra-atom interactions NBONDS: found 95628 intra-atom interactions NBONDS: found 95583 intra-atom interactions NBONDS: found 95597 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =39487.892 grad(E)=78.982 E(BOND)=1822.048 E(ANGL)=10903.499 | | E(IMPR)=26759.882 E(VDW )=2.464 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =38163.040 grad(E)=65.335 E(BOND)=1803.847 E(ANGL)=9830.947 | | E(IMPR)=26526.083 E(VDW )=2.163 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =41163.309 grad(E)=284.856 E(BOND)=1803.848 E(ANGL)=9830.939 | | E(IMPR)=29526.359 E(VDW )=2.163 | ------------------------------------------------------------------------------- POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 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)=38906.788 E(kin)=743.757 temperature=300.623 | | Etotal =38163.031 grad(E)=65.335 E(BOND)=1803.848 E(ANGL)=9830.939 | | E(IMPR)=26526.081 E(VDW )=2.163 | ------------------------------------------------------------------------------- NBONDS: found 95565 intra-atom interactions NBONDS: found 95563 intra-atom interactions NBONDS: found 95535 intra-atom interactions NBONDS: found 95487 intra-atom interactions NBONDS: found 95492 intra-atom interactions NBONDS: found 95558 intra-atom interactions NBONDS: found 95605 intra-atom interactions NBONDS: found 95589 intra-atom interactions NBONDS: found 95568 intra-atom interactions NBONDS: found 95527 intra-atom interactions NBONDS: found 95533 intra-atom interactions NBONDS: found 95586 intra-atom interactions NBONDS: found 95632 intra-atom interactions NBONDS: found 95671 intra-atom interactions NBONDS: found 95627 intra-atom interactions NBONDS: found 95665 intra-atom interactions NBONDS: found 95662 intra-atom interactions NBONDS: found 95681 intra-atom interactions NBONDS: found 95677 intra-atom interactions NBONDS: found 95651 intra-atom interactions NBONDS: found 95643 intra-atom interactions NBONDS: found 95628 intra-atom interactions NBONDS: found 95624 intra-atom interactions NBONDS: found 95641 intra-atom interactions NBONDS: found 95671 intra-atom interactions NBONDS: found 95681 intra-atom interactions NBONDS: found 95661 intra-atom interactions NBONDS: found 95641 intra-atom interactions NBONDS: found 95626 intra-atom interactions NBONDS: found 95626 intra-atom interactions NBONDS: found 95626 intra-atom interactions NBONDS: found 95623 intra-atom interactions NBONDS: found 95615 intra-atom interactions NBONDS: found 95620 intra-atom interactions NBONDS: found 95646 intra-atom interactions NBONDS: found 95678 intra-atom interactions NBONDS: found 95679 intra-atom interactions NBONDS: found 95661 intra-atom interactions NBONDS: found 95651 intra-atom interactions NBONDS: found 95647 intra-atom interactions NBONDS: found 95661 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=9246.086 E(kin)=2783.073 temperature=1124.905 | | Etotal =6463.013 grad(E)=95.182 E(BOND)=577.508 E(ANGL)=2674.924 | | E(IMPR)=3209.213 E(VDW )=1.367 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.42860 6.95054 24.09598 velocity [A/ps] : 0.17207 0.00610 -0.35571 ang. mom. [amu A/ps] : 19345.33813 -6007.84918 -69077.89727 kin. ener. [Kcal/mol] : 3.09809 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= 2490 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2719 exclusions and 0 interactions(1-4) NBONDS: found 95669 intra-atom interactions NBONDS: found 95627 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =4352.493 grad(E)=70.822 E(BOND)=86.990 E(ANGL)=1874.683 | | E(DIHE)=76.612 E(IMPR)=2251.751 E(VDW )=62.457 | ------------------------------------------------------------------------------- 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: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$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)=5078.008 E(kin)=725.515 temperature=293.250 | | Etotal =4352.493 grad(E)=70.822 E(BOND)=86.990 E(ANGL)=1874.683 | | E(DIHE)=76.612 E(IMPR)=2251.751 E(VDW )=62.457 | ------------------------------------------------------------------------------- NBONDS: found 95658 intra-atom interactions NBONDS: found 95649 intra-atom interactions NBONDS: found 95638 intra-atom interactions NBONDS: found 95639 intra-atom interactions NBONDS: found 95597 intra-atom interactions NBONDS: found 95563 intra-atom interactions NBONDS: found 95591 intra-atom interactions NBONDS: found 95634 intra-atom interactions NBONDS: found 95663 intra-atom interactions NBONDS: found 95608 intra-atom interactions NBONDS: found 95615 intra-atom interactions NBONDS: found 95623 intra-atom interactions NBONDS: found 95618 intra-atom interactions NBONDS: found 95615 intra-atom interactions NBONDS: found 95654 intra-atom interactions NBONDS: found 95640 intra-atom interactions NBONDS: found 95649 intra-atom interactions NBONDS: found 95648 intra-atom interactions NBONDS: found 95652 intra-atom interactions NBONDS: found 95646 intra-atom interactions NBONDS: found 95656 intra-atom interactions NBONDS: found 95662 intra-atom interactions NBONDS: found 95665 intra-atom interactions NBONDS: found 95648 intra-atom interactions NBONDS: found 95618 intra-atom interactions NBONDS: found 95607 intra-atom interactions NBONDS: found 95567 intra-atom interactions NBONDS: found 95591 intra-atom interactions NBONDS: found 95639 intra-atom interactions NBONDS: found 95682 intra-atom interactions NBONDS: found 95688 intra-atom interactions NBONDS: found 95700 intra-atom interactions NBONDS: found 95708 intra-atom interactions NBONDS: found 95714 intra-atom interactions NBONDS: found 95677 intra-atom interactions NBONDS: found 95668 intra-atom interactions NBONDS: found 95633 intra-atom interactions NBONDS: found 95654 intra-atom interactions NBONDS: found 95692 intra-atom interactions NBONDS: found 95732 intra-atom interactions NBONDS: found 95725 intra-atom interactions NBONDS: found 95699 intra-atom interactions NBONDS: found 95690 intra-atom interactions NBONDS: found 95694 intra-atom interactions NBONDS: found 95637 intra-atom interactions NBONDS: found 95633 intra-atom interactions NBONDS: found 95652 intra-atom interactions NBONDS: found 95688 intra-atom interactions NBONDS: found 95695 intra-atom interactions NBONDS: found 95706 intra-atom interactions NBONDS: found 95684 intra-atom interactions NBONDS: found 95660 intra-atom interactions NBONDS: found 95663 intra-atom interactions NBONDS: found 95695 intra-atom interactions NBONDS: found 95677 intra-atom interactions NBONDS: found 95674 intra-atom interactions NBONDS: found 95673 intra-atom interactions NBONDS: found 95645 intra-atom interactions NBONDS: found 95653 intra-atom interactions NBONDS: found 95660 intra-atom interactions NBONDS: found 95677 intra-atom interactions NBONDS: found 95664 intra-atom interactions NBONDS: found 95675 intra-atom interactions NBONDS: found 95670 intra-atom interactions NBONDS: found 95666 intra-atom interactions NBONDS: found 95663 intra-atom interactions NBONDS: found 95668 intra-atom interactions NBONDS: found 95661 intra-atom interactions NBONDS: found 95620 intra-atom interactions NBONDS: found 95613 intra-atom interactions NBONDS: found 95625 intra-atom interactions NBONDS: found 95629 intra-atom interactions NBONDS: found 95632 intra-atom interactions NBONDS: found 95631 intra-atom interactions NBONDS: found 95676 intra-atom interactions NBONDS: found 95670 intra-atom interactions NBONDS: found 95669 intra-atom interactions NBONDS: found 95693 intra-atom interactions NBONDS: found 95689 intra-atom interactions NBONDS: found 95676 intra-atom interactions NBONDS: found 95636 intra-atom interactions NBONDS: found 95590 intra-atom interactions NBONDS: found 95577 intra-atom interactions NBONDS: found 95569 intra-atom interactions NBONDS: found 95565 intra-atom interactions NBONDS: found 95572 intra-atom interactions NBONDS: found 95601 intra-atom interactions NBONDS: found 95634 intra-atom interactions NBONDS: found 95632 intra-atom interactions NBONDS: found 95626 intra-atom interactions NBONDS: found 95633 intra-atom interactions NBONDS: found 95656 intra-atom interactions NBONDS: found 95669 intra-atom interactions NBONDS: found 95637 intra-atom interactions NBONDS: found 95611 intra-atom interactions NBONDS: found 95602 intra-atom interactions NBONDS: found 95593 intra-atom interactions NBONDS: found 95596 intra-atom interactions NBONDS: found 95610 intra-atom interactions NBONDS: found 95623 intra-atom interactions NBONDS: found 95652 intra-atom interactions NBONDS: found 95666 intra-atom interactions NBONDS: found 95670 intra-atom interactions NBONDS: found 95662 intra-atom interactions NBONDS: found 95680 intra-atom interactions NBONDS: found 95672 intra-atom interactions NBONDS: found 95656 intra-atom interactions NBONDS: found 95629 intra-atom interactions NBONDS: found 95623 intra-atom interactions NBONDS: found 95585 intra-atom interactions NBONDS: found 95591 intra-atom interactions NBONDS: found 95591 intra-atom interactions NBONDS: found 95612 intra-atom interactions NBONDS: found 95625 intra-atom interactions NBONDS: found 95616 intra-atom interactions NBONDS: found 95610 intra-atom interactions NBONDS: found 95617 intra-atom interactions NBONDS: found 95622 intra-atom interactions NBONDS: found 95619 intra-atom interactions NBONDS: found 95605 intra-atom interactions NBONDS: found 95605 intra-atom interactions NBONDS: found 95643 intra-atom interactions NBONDS: found 95668 intra-atom interactions NBONDS: found 95676 intra-atom interactions NBONDS: found 95649 intra-atom interactions NBONDS: found 95648 intra-atom interactions NBONDS: found 95614 intra-atom interactions NBONDS: found 95592 intra-atom interactions NBONDS: found 95581 intra-atom interactions NBONDS: found 95577 intra-atom interactions NBONDS: found 95579 intra-atom interactions NBONDS: found 95607 intra-atom interactions NBONDS: found 95641 intra-atom interactions NBONDS: found 95636 intra-atom interactions NBONDS: found 95666 intra-atom interactions NBONDS: found 95669 intra-atom interactions NBONDS: found 95659 intra-atom interactions NBONDS: found 95637 intra-atom interactions NBONDS: found 95619 intra-atom interactions NBONDS: found 95602 intra-atom interactions NBONDS: found 95571 intra-atom interactions NBONDS: found 95536 intra-atom interactions NBONDS: found 95530 intra-atom interactions NBONDS: found 95534 intra-atom interactions NBONDS: found 95582 intra-atom interactions NBONDS: found 95616 intra-atom interactions NBONDS: found 95650 intra-atom interactions NBONDS: found 95683 intra-atom interactions NBONDS: found 95681 intra-atom interactions NBONDS: found 95667 intra-atom interactions NBONDS: found 95660 intra-atom interactions NBONDS: found 95651 intra-atom interactions NBONDS: found 95639 intra-atom interactions NBONDS: found 95615 intra-atom interactions NBONDS: found 95593 intra-atom interactions NBONDS: found 95566 intra-atom interactions NBONDS: found 95560 intra-atom interactions NBONDS: found 95569 intra-atom interactions NBONDS: found 95577 intra-atom interactions NBONDS: found 95605 intra-atom interactions NBONDS: found 95638 intra-atom interactions NBONDS: found 95674 intra-atom interactions NBONDS: found 95675 intra-atom interactions NBONDS: found 95674 intra-atom interactions NBONDS: found 95676 intra-atom interactions NBONDS: found 95663 intra-atom interactions NBONDS: found 95640 intra-atom interactions NBONDS: found 95626 intra-atom interactions NBONDS: found 95609 intra-atom interactions NBONDS: found 95563 intra-atom interactions NBONDS: found 95576 intra-atom interactions NBONDS: found 95588 intra-atom interactions NBONDS: found 95600 intra-atom interactions NBONDS: found 95613 intra-atom interactions NBONDS: found 95623 intra-atom interactions NBONDS: found 95635 intra-atom interactions NBONDS: found 95639 intra-atom interactions NBONDS: found 95636 intra-atom interactions NBONDS: found 95620 intra-atom interactions NBONDS: found 95594 intra-atom interactions NBONDS: found 95583 intra-atom interactions NBONDS: found 95576 intra-atom interactions NBONDS: found 95576 intra-atom interactions NBONDS: found 95586 intra-atom interactions NBONDS: found 95621 intra-atom interactions NBONDS: found 95624 intra-atom interactions NBONDS: found 95620 intra-atom interactions NBONDS: found 95617 intra-atom interactions NBONDS: found 95617 intra-atom interactions NBONDS: found 95617 intra-atom interactions NBONDS: found 95624 intra-atom interactions NBONDS: found 95636 intra-atom interactions NBONDS: found 95628 intra-atom interactions NBONDS: found 95627 intra-atom interactions NBONDS: found 95620 intra-atom interactions NBONDS: found 95609 intra-atom interactions NBONDS: found 95595 intra-atom interactions NBONDS: found 95584 intra-atom interactions NBONDS: found 95592 intra-atom interactions NBONDS: found 95593 intra-atom interactions NBONDS: found 95603 intra-atom interactions NBONDS: found 95612 intra-atom interactions NBONDS: found 95621 intra-atom interactions NBONDS: found 95629 intra-atom interactions NBONDS: found 95638 intra-atom interactions NBONDS: found 95642 intra-atom interactions NBONDS: found 95658 intra-atom interactions NBONDS: found 95656 intra-atom interactions NBONDS: found 95638 intra-atom interactions NBONDS: found 95621 intra-atom interactions NBONDS: found 95614 intra-atom interactions NBONDS: found 95567 intra-atom interactions NBONDS: found 95548 intra-atom interactions NBONDS: found 95549 intra-atom interactions NBONDS: found 95563 intra-atom interactions NBONDS: found 95589 intra-atom interactions NBONDS: found 95598 intra-atom interactions NBONDS: found 95620 intra-atom interactions NBONDS: found 95643 intra-atom interactions NBONDS: found 95659 intra-atom interactions NBONDS: found 95668 intra-atom interactions NBONDS: found 95654 intra-atom interactions NBONDS: found 95665 intra-atom interactions NBONDS: found 95662 intra-atom interactions NBONDS: found 95661 intra-atom interactions NBONDS: found 95652 intra-atom interactions NBONDS: found 95618 intra-atom interactions NBONDS: found 95589 intra-atom interactions NBONDS: found 95591 intra-atom interactions NBONDS: found 95576 intra-atom interactions NBONDS: found 95599 intra-atom interactions NBONDS: found 95626 intra-atom interactions NBONDS: found 95649 intra-atom interactions NBONDS: found 95653 intra-atom interactions NBONDS: found 95637 intra-atom interactions NBONDS: found 95636 intra-atom interactions NBONDS: found 95621 intra-atom interactions NBONDS: found 95601 intra-atom interactions NBONDS: found 95594 intra-atom interactions NBONDS: found 95600 intra-atom interactions NBONDS: found 95607 intra-atom interactions NBONDS: found 95617 intra-atom interactions NBONDS: found 95622 intra-atom interactions NBONDS: found 95631 intra-atom interactions NBONDS: found 95668 intra-atom interactions NBONDS: found 95679 intra-atom interactions NBONDS: found 95668 intra-atom interactions NBONDS: found 95648 intra-atom interactions NBONDS: found 95616 intra-atom interactions NBONDS: found 95591 intra-atom interactions NBONDS: found 95586 intra-atom interactions NBONDS: found 95618 intra-atom interactions NBONDS: found 95637 intra-atom interactions NBONDS: found 95681 intra-atom interactions NBONDS: found 95690 intra-atom interactions NBONDS: found 95679 intra-atom interactions NBONDS: found 95680 intra-atom interactions NBONDS: found 95670 intra-atom interactions NBONDS: found 95641 intra-atom interactions NBONDS: found 95636 intra-atom interactions NBONDS: found 95625 intra-atom interactions NBONDS: found 95618 intra-atom interactions NBONDS: found 95613 intra-atom interactions NBONDS: found 95595 intra-atom interactions NBONDS: found 95585 intra-atom interactions NBONDS: found 95581 intra-atom interactions NBONDS: found 95599 intra-atom interactions NBONDS: found 95631 intra-atom interactions NBONDS: found 95666 intra-atom interactions NBONDS: found 95679 intra-atom interactions NBONDS: found 95688 intra-atom interactions NBONDS: found 95692 intra-atom interactions NBONDS: found 95686 intra-atom interactions NBONDS: found 95669 intra-atom interactions NBONDS: found 95635 intra-atom interactions NBONDS: found 95625 intra-atom interactions NBONDS: found 95612 intra-atom interactions NBONDS: found 95614 intra-atom interactions NBONDS: found 95619 intra-atom interactions NBONDS: found 95619 intra-atom interactions NBONDS: found 95669 intra-atom interactions NBONDS: found 95688 intra-atom interactions NBONDS: found 95702 intra-atom interactions NBONDS: found 95674 intra-atom interactions NBONDS: found 95654 intra-atom interactions NBONDS: found 95629 intra-atom interactions NBONDS: found 95625 intra-atom interactions NBONDS: found 95581 intra-atom interactions NBONDS: found 95558 intra-atom interactions NBONDS: found 95575 intra-atom interactions NBONDS: found 95586 intra-atom interactions NBONDS: found 95586 intra-atom interactions NBONDS: found 95580 intra-atom interactions NBONDS: found 95627 intra-atom interactions NBONDS: found 95653 intra-atom interactions NBONDS: found 95664 intra-atom interactions NBONDS: found 95650 intra-atom interactions NBONDS: found 95649 intra-atom interactions NBONDS: found 95636 intra-atom interactions NBONDS: found 95596 intra-atom interactions NBONDS: found 95572 intra-atom interactions NBONDS: found 95567 intra-atom interactions NBONDS: found 95583 intra-atom interactions NBONDS: found 95581 intra-atom interactions NBONDS: found 95593 intra-atom interactions NBONDS: found 95600 intra-atom interactions NBONDS: found 95612 intra-atom interactions NBONDS: found 95622 intra-atom interactions NBONDS: found 95639 intra-atom interactions NBONDS: found 95619 intra-atom interactions NBONDS: found 95609 intra-atom interactions NBONDS: found 95609 intra-atom interactions NBONDS: found 95594 intra-atom interactions NBONDS: found 95579 intra-atom interactions NBONDS: found 95575 intra-atom interactions NBONDS: found 95599 intra-atom interactions NBONDS: found 95610 intra-atom interactions NBONDS: found 95643 intra-atom interactions NBONDS: found 95650 intra-atom interactions NBONDS: found 95659 intra-atom interactions NBONDS: found 95631 intra-atom interactions NBONDS: found 95619 intra-atom interactions NBONDS: found 95620 intra-atom interactions NBONDS: found 95618 intra-atom interactions NBONDS: found 95608 intra-atom interactions NBONDS: found 95591 intra-atom interactions NBONDS: found 95581 intra-atom interactions NBONDS: found 95580 intra-atom interactions NBONDS: found 95584 intra-atom interactions NBONDS: found 95596 intra-atom interactions NBONDS: found 95604 intra-atom interactions NBONDS: found 95632 intra-atom interactions NBONDS: found 95637 intra-atom interactions NBONDS: found 95637 intra-atom interactions NBONDS: found 95627 intra-atom interactions NBONDS: found 95634 intra-atom interactions NBONDS: found 95633 intra-atom interactions NBONDS: found 95613 intra-atom interactions NBONDS: found 95603 intra-atom interactions NBONDS: found 95575 intra-atom interactions NBONDS: found 95574 intra-atom interactions NBONDS: found 95575 intra-atom interactions NBONDS: found 95571 intra-atom interactions NBONDS: found 95594 intra-atom interactions NBONDS: found 95643 intra-atom interactions NBONDS: found 95659 intra-atom interactions NBONDS: found 95662 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=31516.238 E(kin)=20905.370 temperature=8449.848 | | Etotal =10610.868 grad(E)=168.044 E(BOND)=3622.975 E(ANGL)=1625.772 | | E(DIHE)=8.792 E(IMPR)=5307.246 E(VDW )=46.085 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 17.59318 6.15888 24.64126 velocity [A/ps] : 1.05600 2.67944 2.45651 ang. mom. [amu A/ps] : 20170.27615 19242.28610 -20191.76125 kin. ener. [Kcal/mol] : 14.83962 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= 2490 NBONDS: found 95646 intra-atom interactions NBONDS: found 95640 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =4319.344 grad(E)=84.706 E(BOND)=19.209 E(ANGL)=847.439 | | E(DIHE)=8.786 E(IMPR)=3397.707 E(VDW )=46.204 | ------------------------------------------------------------------------------- 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. ( 48 NE | 48 HE ) 1.005 0.980 0.025 0.615 1000.000 ( 88 NE | 88 HE ) 1.012 0.980 0.032 1.000 1000.000 ( 90 NE | 90 HE ) 1.108 0.980 0.128 16.298 1000.000 Number of violations greater 0.020: 3 RMS deviation= 0.005 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 48 CD | 48 NE | 48 HE ) 90.955 118.099 -27.143 112.216 500.000 ( 48 HE | 48 NE | 48 CZ ) 143.637 119.249 24.388 90.590 500.000 ( 53 CD | 53 NE | 53 HE ) 88.894 118.099 -29.204 129.904 500.000 ( 57 CD | 57 NE | 57 HE ) 83.639 118.099 -34.460 180.861 500.000 ( 88 CD | 88 NE | 88 HE ) 94.320 118.099 -23.778 86.116 500.000 ( 88 HE | 88 NE | 88 CZ ) 109.081 119.249 -10.168 15.748 500.000 ( 90 CD | 90 NE | 90 HE ) 90.279 118.099 -27.820 117.876 500.000 ( 90 HE | 90 NE | 90 CZ ) 110.652 119.249 -8.597 11.258 500.000 Number of violations greater 5.000: 8 RMS deviation= 1.716 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end SELRPN: 0 atoms have been selected out of 1677 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 1677 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 1677 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: 847 atoms have been selected out of 1677 SHOW: average of selected elements = 0.000000 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 830 atoms have been selected out of 1677 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: 830 atoms have been selected out of 1677 SHOW: sum over selected elements = 830.000000 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_19_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 1110308 current use = 0 bytes HEAP: maximum overhead = 952 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 1110308 bytes Maximum dynamic memory overhead: 952 bytes Program started at: 23:45:28 on 26-Dec-04 Program stopped at: 23:45:52 on 26-Dec-04 CPU time used: 24.1300 seconds ============================================================