============================================================ | | | 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: 02:04:34 on 28-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_20.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_20_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 28-12-2004 COOR>REMARK model 20 COOR>ATOM 3712 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>END %CNS-ERR: "END" not allowed. "STOP" terminates program 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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 2.017000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.01700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 0.496333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.496333 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -2.028222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.02822 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 4.693429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.69343 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = -2.272000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.27200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = -1.984571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.98457 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 8.733300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.73330 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -1.768100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.76810 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -2.510400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.51040 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 6.934091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.93409 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -1.770727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.77073 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -7.028909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.02891 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 10.474200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.4742 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -0.009400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.940000E-02 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -6.937000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.93700 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 13.957364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.9574 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -1.241727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.24173 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -7.516545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.51655 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 17.034200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.0342 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 2.358700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.35870 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -8.398900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.39890 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 20.569909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.5699 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 0.976182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.976182 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -7.960182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.96018 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 22.701722 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.7017 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 5.852833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.85283 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -5.906278 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.90628 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 27.102300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.1023 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 5.171500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.17150 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -8.509100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.50910 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 28.300545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.3005 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 8.650818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.65082 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -4.781909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.78191 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 32.148500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.1485 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 10.071750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.0718 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -5.496250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.49625 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 34.264111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.2641 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 8.400056 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.40006 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -0.276889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.276889 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 35.904364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 35.9044 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 13.006455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.0065 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -0.169091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.169091 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 37.516556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.5166 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 11.351222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.3512 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 3.911667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.91167 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 38.468455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.4685 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 15.971091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.9711 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 3.199091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.19909 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 33.534727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 33.5347 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 16.912909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.9129 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 3.278636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.27864 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 32.737222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.7372 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 12.227778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.2278 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 3.746222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.74622 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 35.227444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 35.2274 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 12.391556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.3916 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 7.491778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.49178 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 32.322273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.3223 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 14.365636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.3656 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 9.101455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.10145 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 29.403556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.4036 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 14.979111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.9791 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 6.753222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.75322 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 28.055727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.0557 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.075636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.0756 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 3.082273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.08227 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 29.363182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.3632 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 14.917000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.9170 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -0.465091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.465091 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 24.687545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.6875 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 14.822727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.8227 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -1.782818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.78282 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 25.173125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.1731 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 15.295625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.2956 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -5.748500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.74850 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 22.746182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.7462 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 19.432818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.4328 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -7.153909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.15391 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 22.191400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.1914 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 15.790000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.7900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -9.166600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.16660 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 20.909222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.9092 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 12.177778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.1778 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -5.203556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.20356 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 18.090300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.0903 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 17.023900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.0239 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -5.047100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.04710 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 17.409273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.4093 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.501273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.5013 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -9.104273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.10427 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 17.349895 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.3499 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 11.466789 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.4668 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -10.330105 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.3301 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 15.036056 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.0361 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 12.185833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.1858 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -5.479000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.47900 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 12.297000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.2970 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 16.165500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.1655 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -4.723625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.72363 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 12.085286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.0853 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 15.303143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.3031 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = -0.830000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.830000 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 10.770750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.7708 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 15.324250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.3243 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 2.525000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.52500 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 14.361389 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.3614 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 16.641389 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.6414 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 7.586444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.58644 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 14.392375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.3924 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 12.835750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.8358 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 6.479750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.47975 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 13.745182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.7452 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.451000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.4510 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 10.831091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.8311 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 16.100636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.1006 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 9.192545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.19255 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 11.050727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.0507 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 17.568600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.5686 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 6.647900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.64790 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 7.865600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.86560 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 18.470200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.4702 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 2.251900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.25190 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 8.612300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.61230 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 21.988455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.9885 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 2.185000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.18500 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 6.495909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.49591 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 21.032000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.0320 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -2.121364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.12136 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 5.311545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.31155 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 25.817400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.8174 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -3.721800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.72180 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 5.554100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.55410 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 29.143158 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.1432 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -6.188000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.18800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 3.677053 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.67705 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 27.481778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.4818 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -7.991333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.99133 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 7.654778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.65478 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 23.968400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.9684 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -7.363400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.36340 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 9.406600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.40660 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 26.003357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.0034 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -6.058500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.05850 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 12.181571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.1816 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 22.184222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.1842 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -1.678889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.67889 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 11.297333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.2973 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 26.131500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.1315 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 0.157409 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.157409 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 10.217955 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.2180 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 21.848455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.8485 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 4.790000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.79000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.197818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.1978 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 22.104300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.1043 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 7.623400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.62340 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 8.646700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.64670 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 20.057214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.0572 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 11.670857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.6709 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 11.362500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.3625 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 18.825800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.8258 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 12.616000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.6160 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 4.952500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.95250 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.246364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.2464 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 17.378818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.3788 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 5.903636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.90364 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 16.571455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.5715 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 17.404364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.4044 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 1.239182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.23918 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 20.012929 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.0129 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 22.899286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.8993 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 2.542286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.54229 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 17.080600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.0806 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 22.835000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.8350 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -1.167200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.16720 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 19.589364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.5894 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 23.146000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.1460 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -4.595182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.59518 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 22.900364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.9004 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 21.140273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.1403 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -2.567818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.56782 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 21.693500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.6935 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 17.205500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.2055 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -0.183200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.183200 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 24.864389 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.8644 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 18.795500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.7955 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 2.161056 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.16106 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 24.178091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.1781 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.876909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.8769 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 4.746727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.74673 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 23.925727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.9257 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 14.904455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.9045 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 8.868818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.86882 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 25.667300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.6673 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 13.195600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.1956 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 12.103200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.1032 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 26.318400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.3184 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 9.251400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.25140 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 11.012800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.0128 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 28.905136 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.9051 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 7.861909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.86191 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 5.611955 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.61195 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 30.198182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.1982 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 8.971545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.97155 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 11.444636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.4446 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 28.630100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.6301 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 6.009400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.00940 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 12.534100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.5341 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 29.265389 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.2654 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 2.463333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.46333 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 6.956667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.95667 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 32.355400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.3554 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 5.904500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.90450 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 7.599500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.59950 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 34.482455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.4825 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 6.193455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.19345 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 11.666364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.6664 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 32.563100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.5631 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 1.522000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.52200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 11.789900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.7899 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 33.967000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 33.9670 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 0.608100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.608100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 7.099100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.09910 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 37.860000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.8600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 2.956800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.95680 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 8.090600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.09060 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 36.355455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.3555 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 3.685364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.68536 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 4.578364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.57836 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 39.784364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.7844 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 6.673636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.67364 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 2.768091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.76809 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 39.402000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.4020 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 9.317300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.31730 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -0.767600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.767600 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 38.618400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.6184 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 6.004800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.00480 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -3.349800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.34980 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 37.332182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.3322 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 2.747091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.74709 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -2.135909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.13591 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 34.466895 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.4669 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 4.399947 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.39995 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -6.796737 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.79674 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 30.647364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.6474 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 3.878909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.87891 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -2.025455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.02545 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 26.233364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.2334 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 1.323636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.32364 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -4.853364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.85336 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 24.578333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.5783 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 4.511333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.51133 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -0.956167 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.956167 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 20.310545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.3105 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 0.481364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.481364 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -3.307818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.30782 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 16.856947 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.8569 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 4.853316 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.85332 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -5.092421 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.09242 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 13.553000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.5530 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 1.435600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.43560 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -2.952200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.95220 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 10.797857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.7979 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 5.358643 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.35864 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -4.856929 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.85693 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 11.568600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.5686 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 3.864700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.86470 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 1.315800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.31580 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 13.346429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.3464 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 3.821857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.82186 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 6.209357 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.20936 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 15.568909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.5689 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 1.196909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.19691 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 3.380818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.38082 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 18.353333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.3533 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 4.043556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.04356 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 1.936056 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.93606 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 22.497211 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.4972 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -3.150211 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.15021 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 0.330000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.330000 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 25.742900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.7429 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -0.082700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.827000E-01 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 1.447500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.44750 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 27.651364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.6514 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -1.627273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.62727 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -2.085091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.08509 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 32.038091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.0381 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -1.481545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.48155 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -0.907091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.907091 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 31.912368 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.9124 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -1.453526 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.45353 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -6.141000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.14100 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 36.524000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.5240 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -4.561000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.56100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -3.870400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.87040 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1677 SHOW: average of selected elements = 38.449067 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.4491 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1677 SHOW: average of selected elements = -7.982200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.98220 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1677 SHOW: average of selected elements = -1.734600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.73460 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 40.268400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.2684 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -5.589700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.58970 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 2.263600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.26360 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 39.873000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.8730 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -7.609400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.60940 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 6.325200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.32520 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 36.110625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.1106 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -5.884250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.88425 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 7.181875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.18188 (real) CNSsolve> CNSsolve> do (x=$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 108052 intra-atom interactions NBONDS: found 11 nonbonded violations %atoms " -24 -ILE -HG23" and " -24 -ILE -HD11" only 0.06 A apart %atoms " -42 -LEU -CB " and " -42 -LEU -HD21" only 0.07 A apart %atoms " -72 -LYS -HE2 " and " -72 -LYS -HZ1 " only 0.07 A apart NBONDS: found 107112 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 102162 intra-atom interactions NBONDS: found 98624 intra-atom interactions NBONDS: found 99505 intra-atom interactions NBONDS: found 98895 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =461134.731 grad(E)=606.191 E(BOND)=74345.524 E(ANGL)=213622.274 | | E(VDW )=173166.934 | ------------------------------------------------------------------------------- NBONDS: found 99023 intra-atom interactions NBONDS: found 99032 intra-atom interactions NBONDS: found 98932 intra-atom interactions NBONDS: found 99071 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =160466.377 grad(E)=336.332 E(BOND)=24091.542 E(ANGL)=56167.820 | | E(VDW )=80207.016 | ------------------------------------------------------------------------------- NBONDS: found 98993 intra-atom interactions NBONDS: found 98928 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =132334.923 grad(E)=313.108 E(BOND)=21863.978 E(ANGL)=40785.739 | | E(VDW )=69685.206 | ------------------------------------------------------------------------------- NBONDS: found 98985 intra-atom interactions NBONDS: found 98976 intra-atom interactions NBONDS: found 98967 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =126038.495 grad(E)=305.960 E(BOND)=21217.496 E(ANGL)=37024.547 | | E(VDW )=67796.453 | ------------------------------------------------------------------------------- NBONDS: found 98972 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =125210.845 grad(E)=305.115 E(BOND)=21147.064 E(ANGL)=36638.749 | | E(VDW )=67425.032 | ------------------------------------------------------------------------------- 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)=524379.547 E(kin)=768.346 temperature=310.562 | | Etotal =523611.201 grad(E)=711.049 E(BOND)=21147.064 E(ANGL)=36638.749 | | E(IMPR)=465825.388 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=333591.764 E(kin)=57336.083 temperature=23174.963 | | Etotal =276255.681 grad(E)=399.402 E(BOND)=35979.672 E(ANGL)=102586.045 | | E(IMPR)=137689.964 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.37564 7.33211 1.80613 velocity [A/ps] : 0.86520 0.32243 1.68001 ang. mom. [amu A/ps] : -26363.32928 -2115.77052-252770.46101 kin. ener. [Kcal/mol] : 72.90226 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2490 NBONDS: found 98391 intra-atom interactions NBONDS: found 98391 intra-atom interactions NBONDS: found 98470 intra-atom interactions NBONDS: found 98588 intra-atom interactions NBONDS: found 98706 intra-atom interactions NBONDS: found 98671 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =257632.539 grad(E)=394.146 E(BOND)=42420.087 E(ANGL)=69927.770 | | E(IMPR)=100952.575 E(VDW )=44332.108 | ------------------------------------------------------------------------------- NBONDS: found 98842 intra-atom interactions NBONDS: found 98820 intra-atom interactions NBONDS: found 98790 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =154774.746 grad(E)=258.294 E(BOND)=20234.935 E(ANGL)=23050.048 | | E(IMPR)=68668.622 E(VDW )=42821.142 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =153477.136 grad(E)=255.806 E(BOND)=19604.964 E(ANGL)=22537.183 | | E(IMPR)=68520.704 E(VDW )=42814.284 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =156513.697 grad(E)=372.127 E(BOND)=19604.758 E(ANGL)=22537.013 | | E(IMPR)=71557.635 E(VDW )=42814.291 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =153476.756 grad(E)=255.805 E(BOND)=19604.779 E(ANGL)=22537.031 | | E(IMPR)=68520.655 E(VDW )=42814.290 | ------------------------------------------------------------------------------- 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)=154236.391 E(kin)=759.635 temperature=307.041 | | Etotal =153476.756 grad(E)=255.805 E(BOND)=19604.779 E(ANGL)=22537.031 | | E(IMPR)=68520.655 E(VDW )=42814.290 | ------------------------------------------------------------------------------- NBONDS: found 98754 intra-atom interactions NBONDS: found 98801 intra-atom interactions NBONDS: found 98753 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=150127.173 E(kin)=4577.362 temperature=1850.147 | | Etotal =145549.810 grad(E)=266.458 E(BOND)=19847.935 E(ANGL)=22124.953 | | E(IMPR)=61454.427 E(VDW )=42122.495 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.38090 7.33749 1.80326 velocity [A/ps] : -0.03609 0.14585 0.01907 ang. mom. [amu A/ps] :-109430.37411 24689.70478 -4322.09112 kin. ener. [Kcal/mol] : 0.45505 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 96893 intra-atom interactions NBONDS: found 97449 intra-atom interactions NBONDS: found 97377 intra-atom interactions NBONDS: found 97440 intra-atom interactions NBONDS: found 97393 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =68794.095 grad(E)=300.704 E(BOND)=2854.552 E(ANGL)=17399.067 | | E(IMPR)=48520.313 E(VDW )=20.163 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =65999.205 grad(E)=211.440 E(BOND)=2828.133 E(ANGL)=17635.470 | | E(IMPR)=45514.974 E(VDW )=20.628 | ------------------------------------------------------------------------------- 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)=65681.798 E(kin)=743.757 temperature=300.623 | | Etotal =64938.041 grad(E)=156.273 E(BOND)=2828.133 E(ANGL)=17635.473 | | E(IMPR)=44453.807 E(VDW )=20.628 | ------------------------------------------------------------------------------- NBONDS: found 97444 intra-atom interactions NBONDS: found 97437 intra-atom interactions NBONDS: found 97379 intra-atom interactions NBONDS: found 97384 intra-atom interactions NBONDS: found 97447 intra-atom interactions NBONDS: found 97445 intra-atom interactions NBONDS: found 97511 intra-atom interactions NBONDS: found 97517 intra-atom interactions NBONDS: found 97536 intra-atom interactions NBONDS: found 97528 intra-atom interactions NBONDS: found 97438 intra-atom interactions NBONDS: found 97419 intra-atom interactions NBONDS: found 97460 intra-atom interactions NBONDS: found 97498 intra-atom interactions NBONDS: found 97490 intra-atom interactions NBONDS: found 97486 intra-atom interactions NBONDS: found 97468 intra-atom interactions NBONDS: found 97437 intra-atom interactions NBONDS: found 97446 intra-atom interactions NBONDS: found 97455 intra-atom interactions NBONDS: found 97458 intra-atom interactions NBONDS: found 97483 intra-atom interactions NBONDS: found 97497 intra-atom interactions NBONDS: found 97491 intra-atom interactions NBONDS: found 97472 intra-atom interactions NBONDS: found 97468 intra-atom interactions NBONDS: found 97476 intra-atom interactions NBONDS: found 97483 intra-atom interactions NBONDS: found 97457 intra-atom interactions NBONDS: found 97430 intra-atom interactions NBONDS: found 97426 intra-atom interactions NBONDS: found 97444 intra-atom interactions NBONDS: found 97459 intra-atom interactions NBONDS: found 97445 intra-atom interactions NBONDS: found 97447 intra-atom interactions NBONDS: found 97466 intra-atom interactions NBONDS: found 97477 intra-atom interactions NBONDS: found 97502 intra-atom interactions NBONDS: found 97504 intra-atom interactions NBONDS: found 97482 intra-atom interactions NBONDS: found 97470 intra-atom interactions NBONDS: found 97487 intra-atom interactions NBONDS: found 97476 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=8022.234 E(kin)=2496.499 temperature=1009.073 | | Etotal =5525.735 grad(E)=90.348 E(BOND)=1812.174 E(ANGL)=2020.814 | | E(IMPR)=1691.011 E(VDW )=1.736 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.37677 7.34040 1.80626 velocity [A/ps] : -0.28131 0.20700 -0.12513 ang. mom. [amu A/ps] : -5931.57140 -16658.49546 -40655.04795 kin. ener. [Kcal/mol] : 2.73052 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 97474 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =8715.522 grad(E)=330.256 E(BOND)=336.077 E(ANGL)=2258.278 | | E(DIHE)=66.162 E(IMPR)=5953.780 E(VDW )=101.224 | ------------------------------------------------------------------------------- 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)=4698.219 E(kin)=725.515 temperature=293.250 | | Etotal =3972.704 grad(E)=62.417 E(BOND)=336.077 E(ANGL)=2258.278 | | E(DIHE)=66.162 E(IMPR)=1210.962 E(VDW )=101.224 | ------------------------------------------------------------------------------- NBONDS: found 97494 intra-atom interactions NBONDS: found 97494 intra-atom interactions NBONDS: found 97467 intra-atom interactions NBONDS: found 97476 intra-atom interactions NBONDS: found 97492 intra-atom interactions NBONDS: found 97496 intra-atom interactions NBONDS: found 97493 intra-atom interactions NBONDS: found 97507 intra-atom interactions NBONDS: found 97525 intra-atom interactions NBONDS: found 97485 intra-atom interactions NBONDS: found 97461 intra-atom interactions NBONDS: found 97458 intra-atom interactions NBONDS: found 97474 intra-atom interactions NBONDS: found 97540 intra-atom interactions NBONDS: found 97561 intra-atom interactions NBONDS: found 97552 intra-atom interactions NBONDS: found 97525 intra-atom interactions NBONDS: found 97505 intra-atom interactions NBONDS: found 97490 intra-atom interactions NBONDS: found 97468 intra-atom interactions NBONDS: found 97389 intra-atom interactions NBONDS: found 97346 intra-atom interactions NBONDS: found 97326 intra-atom interactions NBONDS: found 97361 intra-atom interactions NBONDS: found 97393 intra-atom interactions NBONDS: found 97451 intra-atom interactions NBONDS: found 97510 intra-atom interactions NBONDS: found 97514 intra-atom interactions NBONDS: found 97518 intra-atom interactions NBONDS: found 97500 intra-atom interactions NBONDS: found 97443 intra-atom interactions NBONDS: found 97425 intra-atom interactions NBONDS: found 97387 intra-atom interactions NBONDS: found 97332 intra-atom interactions NBONDS: found 97329 intra-atom interactions NBONDS: found 97330 intra-atom interactions NBONDS: found 97363 intra-atom interactions NBONDS: found 97396 intra-atom interactions NBONDS: found 97465 intra-atom interactions NBONDS: found 97511 intra-atom interactions NBONDS: found 97538 intra-atom interactions NBONDS: found 97521 intra-atom interactions NBONDS: found 97507 intra-atom interactions NBONDS: found 97490 intra-atom interactions NBONDS: found 97479 intra-atom interactions NBONDS: found 97465 intra-atom interactions NBONDS: found 97412 intra-atom interactions NBONDS: found 97385 intra-atom interactions NBONDS: found 97387 intra-atom interactions NBONDS: found 97404 intra-atom interactions NBONDS: found 97447 intra-atom interactions NBONDS: found 97472 intra-atom interactions NBONDS: found 97490 intra-atom interactions NBONDS: found 97503 intra-atom interactions NBONDS: found 97500 intra-atom interactions NBONDS: found 97488 intra-atom interactions NBONDS: found 97467 intra-atom interactions NBONDS: found 97445 intra-atom interactions NBONDS: found 97408 intra-atom interactions NBONDS: found 97393 intra-atom interactions NBONDS: found 97381 intra-atom interactions NBONDS: found 97391 intra-atom interactions NBONDS: found 97408 intra-atom interactions NBONDS: found 97410 intra-atom interactions NBONDS: found 97407 intra-atom interactions NBONDS: found 97433 intra-atom interactions NBONDS: found 97454 intra-atom interactions NBONDS: found 97511 intra-atom interactions NBONDS: found 97523 intra-atom interactions NBONDS: found 97516 intra-atom interactions NBONDS: found 97495 intra-atom interactions NBONDS: found 97470 intra-atom interactions NBONDS: found 97466 intra-atom interactions NBONDS: found 97448 intra-atom interactions NBONDS: found 97446 intra-atom interactions NBONDS: found 97457 intra-atom interactions NBONDS: found 97448 intra-atom interactions NBONDS: found 97438 intra-atom interactions NBONDS: found 97414 intra-atom interactions NBONDS: found 97442 intra-atom interactions NBONDS: found 97445 intra-atom interactions NBONDS: found 97466 intra-atom interactions NBONDS: found 97475 intra-atom interactions NBONDS: found 97462 intra-atom interactions NBONDS: found 97406 intra-atom interactions NBONDS: found 97387 intra-atom interactions NBONDS: found 97408 intra-atom interactions NBONDS: found 97432 intra-atom interactions NBONDS: found 97444 intra-atom interactions NBONDS: found 97403 intra-atom interactions NBONDS: found 97358 intra-atom interactions NBONDS: found 97352 intra-atom interactions NBONDS: found 97397 intra-atom interactions NBONDS: found 97452 intra-atom interactions NBONDS: found 97486 intra-atom interactions NBONDS: found 97492 intra-atom interactions NBONDS: found 97481 intra-atom interactions NBONDS: found 97456 intra-atom interactions NBONDS: found 97450 intra-atom interactions NBONDS: found 97426 intra-atom interactions NBONDS: found 97422 intra-atom interactions NBONDS: found 97429 intra-atom interactions NBONDS: found 97464 intra-atom interactions NBONDS: found 97482 intra-atom interactions NBONDS: found 97498 intra-atom interactions NBONDS: found 97486 intra-atom interactions NBONDS: found 97460 intra-atom interactions NBONDS: found 97423 intra-atom interactions NBONDS: found 97389 intra-atom interactions NBONDS: found 97389 intra-atom interactions NBONDS: found 97381 intra-atom interactions NBONDS: found 97382 intra-atom interactions NBONDS: found 97376 intra-atom interactions NBONDS: found 97379 intra-atom interactions NBONDS: found 97416 intra-atom interactions NBONDS: found 97445 intra-atom interactions NBONDS: found 97463 intra-atom interactions NBONDS: found 97474 intra-atom interactions NBONDS: found 97457 intra-atom interactions NBONDS: found 97426 intra-atom interactions NBONDS: found 97434 intra-atom interactions NBONDS: found 97447 intra-atom interactions NBONDS: found 97460 intra-atom interactions NBONDS: found 97463 intra-atom interactions NBONDS: found 97469 intra-atom interactions NBONDS: found 97487 intra-atom interactions NBONDS: found 97440 intra-atom interactions NBONDS: found 97390 intra-atom interactions NBONDS: found 97372 intra-atom interactions NBONDS: found 97419 intra-atom interactions NBONDS: found 97464 intra-atom interactions NBONDS: found 97463 intra-atom interactions NBONDS: found 97455 intra-atom interactions NBONDS: found 97438 intra-atom interactions NBONDS: found 97421 intra-atom interactions NBONDS: found 97408 intra-atom interactions NBONDS: found 97391 intra-atom interactions NBONDS: found 97405 intra-atom interactions NBONDS: found 97445 intra-atom interactions NBONDS: found 97503 intra-atom interactions NBONDS: found 97531 intra-atom interactions NBONDS: found 97503 intra-atom interactions NBONDS: found 97439 intra-atom interactions NBONDS: found 97406 intra-atom interactions NBONDS: found 97449 intra-atom interactions NBONDS: found 97472 intra-atom interactions NBONDS: found 97488 intra-atom interactions NBONDS: found 97515 intra-atom interactions NBONDS: found 97511 intra-atom interactions NBONDS: found 97484 intra-atom interactions NBONDS: found 97472 intra-atom interactions NBONDS: found 97438 intra-atom interactions NBONDS: found 97417 intra-atom interactions NBONDS: found 97400 intra-atom interactions NBONDS: found 97392 intra-atom interactions NBONDS: found 97398 intra-atom interactions NBONDS: found 97426 intra-atom interactions NBONDS: found 97461 intra-atom interactions NBONDS: found 97490 intra-atom interactions NBONDS: found 97514 intra-atom interactions NBONDS: found 97457 intra-atom interactions NBONDS: found 97449 intra-atom interactions NBONDS: found 97419 intra-atom interactions NBONDS: found 97396 intra-atom interactions NBONDS: found 97394 intra-atom interactions NBONDS: found 97401 intra-atom interactions NBONDS: found 97411 intra-atom interactions NBONDS: found 97407 intra-atom interactions NBONDS: found 97425 intra-atom interactions NBONDS: found 97437 intra-atom interactions NBONDS: found 97459 intra-atom interactions NBONDS: found 97475 intra-atom interactions NBONDS: found 97466 intra-atom interactions NBONDS: found 97446 intra-atom interactions NBONDS: found 97415 intra-atom interactions NBONDS: found 97348 intra-atom interactions NBONDS: found 97322 intra-atom interactions NBONDS: found 97331 intra-atom interactions NBONDS: found 97374 intra-atom interactions NBONDS: found 97437 intra-atom interactions NBONDS: found 97450 intra-atom interactions NBONDS: found 97453 intra-atom interactions NBONDS: found 97438 intra-atom interactions NBONDS: found 97406 intra-atom interactions NBONDS: found 97367 intra-atom interactions NBONDS: found 97341 intra-atom interactions NBONDS: found 97363 intra-atom interactions NBONDS: found 97387 intra-atom interactions NBONDS: found 97421 intra-atom interactions NBONDS: found 97404 intra-atom interactions NBONDS: found 97388 intra-atom interactions NBONDS: found 97366 intra-atom interactions NBONDS: found 97347 intra-atom interactions NBONDS: found 97345 intra-atom interactions NBONDS: found 97372 intra-atom interactions NBONDS: found 97414 intra-atom interactions NBONDS: found 97420 intra-atom interactions NBONDS: found 97425 intra-atom interactions NBONDS: found 97411 intra-atom interactions NBONDS: found 97379 intra-atom interactions NBONDS: found 97388 intra-atom interactions NBONDS: found 97395 intra-atom interactions NBONDS: found 97428 intra-atom interactions NBONDS: found 97453 intra-atom interactions NBONDS: found 97473 intra-atom interactions NBONDS: found 97455 intra-atom interactions NBONDS: found 97413 intra-atom interactions NBONDS: found 97376 intra-atom interactions NBONDS: found 97332 intra-atom interactions NBONDS: found 97300 intra-atom interactions NBONDS: found 97274 intra-atom interactions NBONDS: found 97291 intra-atom interactions NBONDS: found 97355 intra-atom interactions NBONDS: found 97375 intra-atom interactions NBONDS: found 97389 intra-atom interactions NBONDS: found 97422 intra-atom interactions NBONDS: found 97435 intra-atom interactions NBONDS: found 97434 intra-atom interactions NBONDS: found 97429 intra-atom interactions NBONDS: found 97412 intra-atom interactions NBONDS: found 97419 intra-atom interactions NBONDS: found 97410 intra-atom interactions NBONDS: found 97404 intra-atom interactions NBONDS: found 97418 intra-atom interactions NBONDS: found 97425 intra-atom interactions NBONDS: found 97419 intra-atom interactions NBONDS: found 97410 intra-atom interactions NBONDS: found 97396 intra-atom interactions NBONDS: found 97382 intra-atom interactions NBONDS: found 97364 intra-atom interactions NBONDS: found 97369 intra-atom interactions NBONDS: found 97382 intra-atom interactions NBONDS: found 97390 intra-atom interactions NBONDS: found 97394 intra-atom interactions NBONDS: found 97385 intra-atom interactions NBONDS: found 97371 intra-atom interactions NBONDS: found 97369 intra-atom interactions NBONDS: found 97370 intra-atom interactions NBONDS: found 97370 intra-atom interactions NBONDS: found 97387 intra-atom interactions NBONDS: found 97405 intra-atom interactions NBONDS: found 97403 intra-atom interactions NBONDS: found 97402 intra-atom interactions NBONDS: found 97412 intra-atom interactions NBONDS: found 97434 intra-atom interactions NBONDS: found 97456 intra-atom interactions NBONDS: found 97450 intra-atom interactions NBONDS: found 97438 intra-atom interactions NBONDS: found 97432 intra-atom interactions NBONDS: found 97414 intra-atom interactions NBONDS: found 97400 intra-atom interactions NBONDS: found 97401 intra-atom interactions NBONDS: found 97408 intra-atom interactions NBONDS: found 97414 intra-atom interactions NBONDS: found 97415 intra-atom interactions NBONDS: found 97413 intra-atom interactions NBONDS: found 97409 intra-atom interactions NBONDS: found 97425 intra-atom interactions NBONDS: found 97435 intra-atom interactions NBONDS: found 97439 intra-atom interactions NBONDS: found 97429 intra-atom interactions NBONDS: found 97405 intra-atom interactions NBONDS: found 97396 intra-atom interactions NBONDS: found 97402 intra-atom interactions NBONDS: found 97413 intra-atom interactions NBONDS: found 97413 intra-atom interactions NBONDS: found 97404 intra-atom interactions NBONDS: found 97394 intra-atom interactions NBONDS: found 97382 intra-atom interactions NBONDS: found 97350 intra-atom interactions NBONDS: found 97380 intra-atom interactions NBONDS: found 97389 intra-atom interactions NBONDS: found 97396 intra-atom interactions NBONDS: found 97402 intra-atom interactions NBONDS: found 97387 intra-atom interactions NBONDS: found 97398 intra-atom interactions NBONDS: found 97398 intra-atom interactions NBONDS: found 97390 intra-atom interactions NBONDS: found 97373 intra-atom interactions NBONDS: found 97355 intra-atom interactions NBONDS: found 97349 intra-atom interactions NBONDS: found 97369 intra-atom interactions NBONDS: found 97396 intra-atom interactions NBONDS: found 97420 intra-atom interactions NBONDS: found 97428 intra-atom interactions NBONDS: found 97433 intra-atom interactions NBONDS: found 97427 intra-atom interactions NBONDS: found 97451 intra-atom interactions NBONDS: found 97450 intra-atom interactions NBONDS: found 97453 intra-atom interactions NBONDS: found 97443 intra-atom interactions NBONDS: found 97437 intra-atom interactions NBONDS: found 97417 intra-atom interactions NBONDS: found 97394 intra-atom interactions NBONDS: found 97352 intra-atom interactions NBONDS: found 97349 intra-atom interactions NBONDS: found 97362 intra-atom interactions NBONDS: found 97375 intra-atom interactions NBONDS: found 97391 intra-atom interactions NBONDS: found 97394 intra-atom interactions NBONDS: found 97364 intra-atom interactions NBONDS: found 97339 intra-atom interactions NBONDS: found 97317 intra-atom interactions NBONDS: found 97313 intra-atom interactions NBONDS: found 97318 intra-atom interactions NBONDS: found 97326 intra-atom interactions NBONDS: found 97365 intra-atom interactions NBONDS: found 97388 intra-atom interactions NBONDS: found 97453 intra-atom interactions NBONDS: found 97462 intra-atom interactions NBONDS: found 97478 intra-atom interactions NBONDS: found 97492 intra-atom interactions NBONDS: found 97496 intra-atom interactions NBONDS: found 97474 intra-atom interactions NBONDS: found 97458 intra-atom interactions NBONDS: found 97417 intra-atom interactions NBONDS: found 97428 intra-atom interactions NBONDS: found 97436 intra-atom interactions NBONDS: found 97435 intra-atom interactions NBONDS: found 97435 intra-atom interactions NBONDS: found 97445 intra-atom interactions NBONDS: found 97459 intra-atom interactions NBONDS: found 97470 intra-atom interactions NBONDS: found 97455 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=29330.562 E(kin)=19520.020 temperature=7889.896 | | Etotal =9810.542 grad(E)=181.741 E(BOND)=1805.156 E(ANGL)=2853.478 | | E(DIHE)=8.523 E(IMPR)=5010.481 E(VDW )=132.904 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 24.84168 6.92927 2.04880 velocity [A/ps] : 2.64564 -1.77738 1.45476 ang. mom. [amu A/ps] : 20166.69827 -45061.71656 17247.24622 kin. ener. [Kcal/mol] : 12.71223 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 97469 intra-atom interactions NBONDS: found 97450 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =4005.005 grad(E)=62.731 E(BOND)=25.785 E(ANGL)=1663.482 | | E(DIHE)=8.515 E(IMPR)=2233.562 E(VDW )=73.661 | ------------------------------------------------------------------------------- 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 ) 1.111 0.980 0.131 17.190 1000.000 ( 53 NE | 53 HE ) 1.019 0.980 0.039 1.528 1000.000 ( 88 NE | 88 HE ) 1.012 0.980 0.032 1.049 1000.000 ( 90 NE | 90 HE ) 0.914 0.980 -0.066 4.420 1000.000 Number of violations greater 0.020: 4 RMS deviation= 0.006 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 48 CD | 48 NE | 48 HE ) 97.659 118.099 -20.439 63.629 500.000 ( 48 HE | 48 NE | 48 CZ ) 138.179 119.249 18.930 54.579 500.000 ( 53 CD | 53 NE | 53 HE ) 73.210 118.099 -44.889 306.904 500.000 ( 53 HE | 53 NE | 53 CZ ) 133.936 119.249 14.687 32.856 500.000 ( 57 CD | 57 NE | 57 HE ) 68.859 118.099 -49.239 369.274 500.000 ( 57 HE | 57 NE | 57 CZ ) 150.084 119.249 30.835 144.812 500.000 ( 88 CD | 88 NE | 88 HE ) 77.038 118.099 -41.061 256.790 500.000 ( 88 HE | 88 NE | 88 CZ ) 128.047 119.249 8.798 11.789 500.000 ( 90 CD | 90 NE | 90 HE ) 73.208 118.099 -44.890 306.922 500.000 ( 90 HE | 90 NE | 90 CZ ) 129.718 119.249 10.469 16.694 500.000 Number of violations greater 5.000: 10 RMS deviation= 2.405 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_20_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 1117020 current use = 0 bytes HEAP: maximum overhead = 960 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 1117020 bytes Maximum dynamic memory overhead: 960 bytes Program started at: 02:04:34 on 28-Dec-04 Program stopped at: 02:05:10 on 28-Dec-04 CPU time used: 23.7500 seconds ============================================================