============================================================ | | | 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: 02:01:38 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_16.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_16_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 16 COOR>ATOM 2931 N MET A 1 1.325 0.000 0.000 1.00 0.00 %READC-ERR: atom 1 MET HN not found in molecular structure %READC-ERR: atom 1 MET 2HB not found in molecular structure %READC-ERR: atom 1 MET 3HB not found in molecular structure %READC-ERR: atom 1 MET QB not found in molecular structure %READC-ERR: atom 1 MET 2HG not found in molecular structure %READC-ERR: atom 1 MET 3HG not found in molecular structure %READC-ERR: atom 1 MET QG not found in molecular structure %READC-ERR: atom 1 MET QE not found in molecular structure %READC-ERR: atom 1 MET 1HE not found in molecular structure %READC-ERR: atom 1 MET 2HE not found in molecular structure %READC-ERR: atom 1 MET 3HE not found in molecular structure %READC-ERR: atom 2 ALA QB not found in molecular structure %READC-ERR: atom 2 ALA 1HB not found in molecular structure %READC-ERR: atom 2 ALA 2HB not found in molecular structure %READC-ERR: atom 2 ALA 3HB not found in molecular structure %READC-ERR: atom 3 ASP 2HB not found in molecular structure %READC-ERR: atom 3 ASP 3HB not found in molecular structure %READC-ERR: atom 3 ASP QB not found in molecular structure %READC-ERR: atom 4 THR QG2 not found in molecular structure %READC-ERR: atom 4 THR 1HG2 not found in molecular structure %READC-ERR: atom 4 THR 2HG2 not found in molecular structure %READC-ERR: atom 4 THR 3HG2 not found in molecular structure %READC-ERR: atom 5 GLY 1HA not found in molecular structure %READC-ERR: atom 5 GLY 2HA not found in molecular structure %READC-ERR: atom 5 GLY QA not found in molecular structure %READC-ERR: atom 6 GLU 2HB not found in molecular structure %READC-ERR: atom 6 GLU 3HB not found in molecular structure %READC-ERR: atom 6 GLU QB not found in molecular structure %READC-ERR: atom 6 GLU 2HG not found in molecular structure %READC-ERR: atom 6 GLU 3HG not found in molecular structure %READC-ERR: atom 6 GLU QG not found in molecular structure %READC-ERR: atom 7 VAL QG1 not found in molecular structure %READC-ERR: atom 7 VAL QG2 not found in molecular structure %READC-ERR: atom 7 VAL 1HG1 not found in molecular structure %READC-ERR: atom 7 VAL 2HG1 not found in molecular structure %READC-ERR: atom 7 VAL 3HG1 not found in molecular structure %READC-ERR: atom 7 VAL 1HG2 not found in molecular structure %READC-ERR: atom 7 VAL 2HG2 not found in molecular structure %READC-ERR: atom 7 VAL 3HG2 not found in molecular structure %READC-ERR: atom 7 VAL QQG not found in molecular structure %READC-ERR: atom 8 GLN 2HB not found in molecular structure %READC-ERR: atom 8 GLN 3HB not found in molecular structure %READC-ERR: atom 8 GLN QB not found in molecular structure %READC-ERR: atom 8 GLN 2HG not found in molecular structure %READC-ERR: atom 8 GLN 3HG not found in molecular structure %READC-ERR: atom 8 GLN QG not found in molecular structure %READC-ERR: atom 8 GLN 1HE2 not found in molecular structure %READC-ERR: atom 8 GLN 2HE2 not found in molecular structure %READC-ERR: atom 8 GLN QE2 not found in molecular structure %READC-ERR: atom 9 PHE 2HB not found in molecular structure %READC-ERR: atom 9 PHE 3HB not found in molecular structure %READC-ERR: atom 9 PHE QB not found in molecular structure %READC-ERR: atom 9 PHE QD not found in molecular structure %READC-ERR: atom 9 PHE QE not found in molecular structure %READC-ERR: atom 9 PHE QR not found in molecular structure %READC-ERR: atom 10 MET 2HB not found in molecular structure %READC-ERR: atom 10 MET 3HB not found in molecular structure %READC-ERR: atom 10 MET QB not found in molecular structure %READC-ERR: atom 10 MET 2HG not found in molecular structure %READC-ERR: atom 10 MET 3HG not found in molecular structure %READC-ERR: atom 10 MET QG not found in molecular structure %READC-ERR: atom 10 MET QE not found in molecular structure %READC-ERR: atom 10 MET 1HE not found in molecular structure %READC-ERR: atom 10 MET 2HE not found in molecular structure %READC-ERR: atom 10 MET 3HE not found in molecular structure %READC-ERR: atom 11 LYS 2HB not found in molecular structure %READC-ERR: atom 11 LYS 3HB not found in molecular structure %READC-ERR: atom 11 LYS QB not found in molecular structure %READC-ERR: atom 11 LYS 2HG not found in molecular structure %READC-ERR: atom 11 LYS 3HG not found in molecular structure %READC-ERR: atom 11 LYS QG not found in molecular structure %READC-ERR: atom 11 LYS 2HD not found in molecular structure %READC-ERR: atom 11 LYS 3HD not found in molecular structure %READC-ERR: atom 11 LYS QD not found in molecular structure %READC-ERR: atom 11 LYS 2HE not found in molecular structure %READC-ERR: atom 11 LYS 3HE not found in molecular structure %READC-ERR: atom 11 LYS QE not found in molecular structure %READC-ERR: atom 11 LYS 1HZ not found in molecular structure %READC-ERR: atom 11 LYS 2HZ not found in molecular structure %READC-ERR: atom 11 LYS 3HZ not found in molecular structure %READC-ERR: atom 11 LYS QZ not found in molecular structure %READC-ERR: atom 12 PRO 2HB not found in molecular structure %READC-ERR: atom 12 PRO 3HB not found in molecular structure %READC-ERR: atom 12 PRO QB not found in molecular structure %READC-ERR: atom 12 PRO 2HG not found in molecular structure %READC-ERR: atom 12 PRO 3HG not found in molecular structure %READC-ERR: atom 12 PRO QG not found in molecular structure %READC-ERR: atom 12 PRO 2HD not found in molecular structure %READC-ERR: atom 12 PRO 3HD not found in molecular structure %READC-ERR: atom 12 PRO QD not found in molecular structure %READC-ERR: atom 13 PHE 2HB not found in molecular structure %READC-ERR: atom 13 PHE 3HB not found in molecular structure %READC-ERR: atom 13 PHE QB not found in molecular structure %READC-ERR: atom 13 PHE QD not found in molecular structure %READC-ERR: atom 13 PHE QE not found in molecular structure %READC-ERR: atom 13 PHE QR not found in molecular structure %READC-ERR: atom 14 ILE QG2 not found in molecular structure %READC-ERR: atom 14 ILE 1HG2 not found in molecular structure %READC-ERR: atom 14 ILE 2HG2 not found in molecular structure %READC-ERR: atom 14 ILE 3HG2 not found in molecular structure %READC-ERR: atom 14 ILE 2HG1 not found in molecular structure %READC-ERR: atom 14 ILE 3HG1 not found in molecular structure %READC-ERR: atom 14 ILE QG1 not found in molecular structure %READC-ERR: atom 14 ILE QD1 not found in molecular structure %READC-ERR: atom 14 ILE 1HD1 not found in molecular structure %READC-ERR: atom 14 ILE 2HD1 not found in molecular structure %READC-ERR: atom 14 ILE 3HD1 not found in molecular structure %READC-ERR: atom 15 SER 2HB not found in molecular structure %READC-ERR: atom 15 SER 3HB not found in molecular structure %READC-ERR: atom 15 SER QB not found in molecular structure %READC-ERR: atom 16 GLU 2HB not found in molecular structure %READC-ERR: atom 16 GLU 3HB not found in molecular structure %READC-ERR: atom 16 GLU QB not found in molecular structure %READC-ERR: atom 16 GLU 2HG not found in molecular structure %READC-ERR: atom 16 GLU 3HG not found in molecular structure %READC-ERR: atom 16 GLU QG not found in molecular structure %READC-ERR: atom 17 LYS 2HB not found in molecular structure %READC-ERR: atom 17 LYS 3HB not found in molecular structure %READC-ERR: atom 17 LYS QB not found in molecular structure %READC-ERR: atom 17 LYS 2HG not found in molecular structure %READC-ERR: atom 17 LYS 3HG not found in molecular structure %READC-ERR: atom 17 LYS QG not found in molecular structure %READC-ERR: atom 17 LYS 2HD not found in molecular structure %READC-ERR: atom 17 LYS 3HD not found in molecular structure %READC-ERR: atom 17 LYS QD not found in molecular structure %READC-ERR: atom 17 LYS 2HE not found in molecular structure %READC-ERR: atom 17 LYS 3HE not found in molecular structure %READC-ERR: atom 17 LYS QE not found in molecular structure %READC-ERR: atom 17 LYS 1HZ not found in molecular structure %READC-ERR: atom 17 LYS 2HZ not found in molecular structure %READC-ERR: atom 17 LYS 3HZ not found in molecular structure %READC-ERR: atom 17 LYS QZ not found in molecular structure %READC-ERR: atom 18 SER 2HB not found in molecular structure %READC-ERR: atom 18 SER 3HB not found in molecular structure %READC-ERR: atom 18 SER QB not found in molecular structure %READC-ERR: atom 19 SER 2HB not found in molecular structure %READC-ERR: atom 19 SER 3HB not found in molecular structure %READC-ERR: atom 19 SER QB not found in molecular structure %READC-ERR: atom 20 LYS 2HB not found in molecular structure %READC-ERR: atom 20 LYS 3HB not found in molecular structure %READC-ERR: atom 20 LYS QB not found in molecular structure %READC-ERR: atom 20 LYS 2HG not found in molecular structure %READC-ERR: atom 20 LYS 3HG not found in molecular structure %READC-ERR: atom 20 LYS QG not found in molecular structure %READC-ERR: atom 20 LYS 2HD not found in molecular structure %READC-ERR: atom 20 LYS 3HD not found in molecular structure %READC-ERR: atom 20 LYS QD not found in molecular structure %READC-ERR: atom 20 LYS 2HE not found in molecular structure %READC-ERR: atom 20 LYS 3HE not found in molecular structure %READC-ERR: atom 20 LYS QE not found in molecular structure %READC-ERR: atom 20 LYS 1HZ not found in molecular structure %READC-ERR: atom 20 LYS 2HZ not found in molecular structure %READC-ERR: atom 20 LYS 3HZ not found in molecular structure %READC-ERR: atom 20 LYS QZ not found in molecular structure %READC-ERR: atom 21 SER 2HB not found in molecular structure %READC-ERR: atom 21 SER 3HB not found in molecular structure %READC-ERR: atom 21 SER QB not found in molecular structure %READC-ERR: atom 22 LEU 2HB not found in molecular structure %READC-ERR: atom 22 LEU 3HB not found in molecular structure %READC-ERR: atom 22 LEU QB not found in molecular structure %READC-ERR: atom 22 LEU QD1 not found in molecular structure %READC-ERR: atom 22 LEU QD2 not found in molecular structure %READC-ERR: atom 22 LEU 1HD1 not found in molecular structure %READC-ERR: atom 22 LEU 2HD1 not found in molecular structure %READC-ERR: atom 22 LEU 3HD1 not found in molecular structure %READC-ERR: atom 22 LEU 1HD2 not found in molecular structure %READC-ERR: atom 22 LEU 2HD2 not found in molecular structure %READC-ERR: atom 22 LEU 3HD2 not found in molecular structure %READC-ERR: atom 22 LEU QQD not found in molecular structure %READC-ERR: atom 23 GLU 2HB not found in molecular structure %READC-ERR: atom 23 GLU 3HB not found in molecular structure %READC-ERR: atom 23 GLU QB not found in molecular structure %READC-ERR: atom 23 GLU 2HG not found in molecular structure %READC-ERR: atom 23 GLU 3HG not found in molecular structure %READC-ERR: atom 23 GLU QG not found in molecular structure %READC-ERR: atom 24 ILE QG2 not found in molecular structure %READC-ERR: atom 24 ILE 1HG2 not found in molecular structure %READC-ERR: atom 24 ILE 2HG2 not found in molecular structure %READC-ERR: atom 24 ILE 3HG2 not found in molecular structure %READC-ERR: atom 24 ILE 2HG1 not found in molecular structure %READC-ERR: atom 24 ILE 3HG1 not found in molecular structure %READC-ERR: atom 24 ILE QG1 not found in molecular structure %READC-ERR: atom 24 ILE QD1 not found in molecular structure %READC-ERR: atom 24 ILE 1HD1 not found in molecular structure %READC-ERR: atom 24 ILE 2HD1 not found in molecular structure %READC-ERR: atom 24 ILE 3HD1 not found in molecular structure %READC-ERR: atom 25 PRO 2HB not found in molecular structure %READC-ERR: atom 25 PRO 3HB not found in molecular structure %READC-ERR: atom 25 PRO QB not found in molecular structure %READC-ERR: atom 25 PRO 2HG not found in molecular structure %READC-ERR: atom 25 PRO 3HG not found in molecular structure %READC-ERR: atom 25 PRO QG not found in molecular structure %READC-ERR: atom 25 PRO 2HD not found in molecular structure %READC-ERR: atom 25 PRO 3HD not found in molecular structure %READC-ERR: atom 25 PRO QD not found in molecular structure %READC-ERR: atom 26 LEU 2HB not found in molecular structure %READC-ERR: atom 26 LEU 3HB not found in molecular structure %READC-ERR: atom 26 LEU QB not found in molecular structure %READC-ERR: atom 26 LEU QD1 not found in molecular structure %READC-ERR: atom 26 LEU QD2 not found in molecular structure %READC-ERR: atom 26 LEU 1HD1 not found in molecular structure %READC-ERR: atom 26 LEU 2HD1 not found in molecular structure %READC-ERR: atom 26 LEU 3HD1 not found in molecular structure %READC-ERR: atom 26 LEU 1HD2 not found in molecular structure %READC-ERR: atom 26 LEU 2HD2 not found in molecular structure %READC-ERR: atom 26 LEU 3HD2 not found in molecular structure %READC-ERR: atom 26 LEU QQD not found in molecular structure %READC-ERR: atom 27 GLY 1HA not found in molecular structure %READC-ERR: atom 27 GLY 2HA not found in molecular structure %READC-ERR: atom 27 GLY QA not found in molecular structure %READC-ERR: atom 28 PHE 2HB not found in molecular structure %READC-ERR: atom 28 PHE 3HB not found in molecular structure %READC-ERR: atom 28 PHE QB not found in molecular structure %READC-ERR: atom 28 PHE QD not found in molecular structure %READC-ERR: atom 28 PHE QE not found in molecular structure %READC-ERR: atom 28 PHE QR not found in molecular structure %READC-ERR: atom 29 ASN 2HB not found in molecular structure %READC-ERR: atom 29 ASN 3HB not found in molecular structure %READC-ERR: atom 29 ASN QB not found in molecular structure %READC-ERR: atom 29 ASN 1HD2 not found in molecular structure %READC-ERR: atom 29 ASN 2HD2 not found in molecular structure %READC-ERR: atom 29 ASN QD2 not found in molecular structure %READC-ERR: atom 30 GLU 2HB not found in molecular structure %READC-ERR: atom 30 GLU 3HB not found in molecular structure %READC-ERR: atom 30 GLU QB not found in molecular structure %READC-ERR: atom 30 GLU 2HG not found in molecular structure %READC-ERR: atom 30 GLU 3HG not found in molecular structure %READC-ERR: atom 30 GLU QG not found in molecular structure %READC-ERR: atom 31 TYR 2HB not found in molecular structure %READC-ERR: atom 31 TYR 3HB not found in molecular structure %READC-ERR: atom 31 TYR QB not found in molecular structure %READC-ERR: atom 31 TYR QD not found in molecular structure %READC-ERR: atom 31 TYR QE not found in molecular structure %READC-ERR: atom 31 TYR QR not found in molecular structure %READC-ERR: atom 32 PHE 2HB not found in molecular structure %READC-ERR: atom 32 PHE 3HB not found in molecular structure %READC-ERR: atom 32 PHE QB not found in molecular structure %READC-ERR: atom 32 PHE QD not found in molecular structure %READC-ERR: atom 32 PHE QE not found in molecular structure %READC-ERR: atom 32 PHE QR not found in molecular structure %READC-ERR: atom 33 PRO 2HB not found in molecular structure %READC-ERR: atom 33 PRO 3HB not found in molecular structure %READC-ERR: atom 33 PRO QB not found in molecular structure %READC-ERR: atom 33 PRO 2HG not found in molecular structure %READC-ERR: atom 33 PRO 3HG not found in molecular structure %READC-ERR: atom 33 PRO QG not found in molecular structure %READC-ERR: atom 33 PRO 2HD not found in molecular structure %READC-ERR: atom 33 PRO 3HD not found in molecular structure %READC-ERR: atom 33 PRO QD not found in molecular structure %READC-ERR: atom 34 ALA QB not found in molecular structure %READC-ERR: atom 34 ALA 1HB not found in molecular structure %READC-ERR: atom 34 ALA 2HB not found in molecular structure %READC-ERR: atom 34 ALA 3HB not found in molecular structure %READC-ERR: atom 35 PRO 2HB not found in molecular structure %READC-ERR: atom 35 PRO 3HB not found in molecular structure %READC-ERR: atom 35 PRO QB not found in molecular structure %READC-ERR: atom 35 PRO 2HG not found in molecular structure %READC-ERR: atom 35 PRO 3HG not found in molecular structure %READC-ERR: atom 35 PRO QG not found in molecular structure %READC-ERR: atom 35 PRO 2HD not found in molecular structure %READC-ERR: atom 35 PRO 3HD not found in molecular structure %READC-ERR: atom 35 PRO QD not found in molecular structure %READC-ERR: atom 36 PHE 2HB not found in molecular structure %READC-ERR: atom 36 PHE 3HB not found in molecular structure %READC-ERR: atom 36 PHE QB not found in molecular structure %READC-ERR: atom 36 PHE QD not found in molecular structure %READC-ERR: atom 36 PHE QE not found in molecular structure %READC-ERR: atom 36 PHE QR not found in molecular structure %READC-ERR: atom 37 PRO 2HB not found in molecular structure %READC-ERR: atom 37 PRO 3HB not found in molecular structure %READC-ERR: atom 37 PRO QB not found in molecular structure %READC-ERR: atom 37 PRO 2HG not found in molecular structure %READC-ERR: atom 37 PRO 3HG not found in molecular structure %READC-ERR: atom 37 PRO QG not found in molecular structure %READC-ERR: atom 37 PRO 2HD not found in molecular structure %READC-ERR: atom 37 PRO 3HD not found in molecular structure %READC-ERR: atom 37 PRO QD not found in molecular structure %READC-ERR: atom 38 ILE QG2 not found in molecular structure %READC-ERR: atom 38 ILE 1HG2 not found in molecular structure %READC-ERR: atom 38 ILE 2HG2 not found in molecular structure %READC-ERR: atom 38 ILE 3HG2 not found in molecular structure %READC-ERR: atom 38 ILE 2HG1 not found in molecular structure %READC-ERR: atom 38 ILE 3HG1 not found in molecular structure %READC-ERR: atom 38 ILE QG1 not found in molecular structure %READC-ERR: atom 38 ILE QD1 not found in molecular structure %READC-ERR: atom 38 ILE 1HD1 not found in molecular structure %READC-ERR: atom 38 ILE 2HD1 not found in molecular structure %READC-ERR: atom 38 ILE 3HD1 not found in molecular structure %READC-ERR: atom 39 THR QG2 not found in molecular structure %READC-ERR: atom 39 THR 1HG2 not found in molecular structure %READC-ERR: atom 39 THR 2HG2 not found in molecular structure %READC-ERR: atom 39 THR 3HG2 not found in molecular structure %READC-ERR: atom 40 VAL QG1 not found in molecular structure %READC-ERR: atom 40 VAL QG2 not found in molecular structure %READC-ERR: atom 40 VAL 1HG1 not found in molecular structure %READC-ERR: atom 40 VAL 2HG1 not found in molecular structure %READC-ERR: atom 40 VAL 3HG1 not found in molecular structure %READC-ERR: atom 40 VAL 1HG2 not found in molecular structure %READC-ERR: atom 40 VAL 2HG2 not found in molecular structure %READC-ERR: atom 40 VAL 3HG2 not found in molecular structure %READC-ERR: atom 40 VAL QQG not found in molecular structure %READC-ERR: atom 41 ASP 2HB not found in molecular structure %READC-ERR: atom 41 ASP 3HB not found in molecular structure %READC-ERR: atom 41 ASP QB not found in molecular structure %READC-ERR: atom 42 LEU 2HB not found in molecular structure %READC-ERR: atom 42 LEU 3HB not found in molecular structure %READC-ERR: atom 42 LEU QB not found in molecular structure %READC-ERR: atom 42 LEU QD1 not found in molecular structure %READC-ERR: atom 42 LEU QD2 not found in molecular structure %READC-ERR: atom 42 LEU 1HD1 not found in molecular structure %READC-ERR: atom 42 LEU 2HD1 not found in molecular structure %READC-ERR: atom 42 LEU 3HD1 not found in molecular structure %READC-ERR: atom 42 LEU 1HD2 not found in molecular structure %READC-ERR: atom 42 LEU 2HD2 not found in molecular structure %READC-ERR: atom 42 LEU 3HD2 not found in molecular structure %READC-ERR: atom 42 LEU QQD not found in molecular structure %READC-ERR: atom 43 LEU 2HB not found in molecular structure %READC-ERR: atom 43 LEU 3HB not found in molecular structure %READC-ERR: atom 43 LEU QB not found in molecular structure %READC-ERR: atom 43 LEU QD1 not found in molecular structure %READC-ERR: atom 43 LEU QD2 not found in molecular structure %READC-ERR: atom 43 LEU 1HD1 not found in molecular structure %READC-ERR: atom 43 LEU 2HD1 not found in molecular structure %READC-ERR: atom 43 LEU 3HD1 not found in molecular structure %READC-ERR: atom 43 LEU 1HD2 not found in molecular structure %READC-ERR: atom 43 LEU 2HD2 not found in molecular structure %READC-ERR: atom 43 LEU 3HD2 not found in molecular structure %READC-ERR: atom 43 LEU QQD not found in molecular structure %READC-ERR: atom 44 ASP 2HB not found in molecular structure %READC-ERR: atom 44 ASP 3HB not found in molecular structure %READC-ERR: atom 44 ASP QB not found in molecular structure %READC-ERR: atom 45 TYR 2HB not found in molecular structure %READC-ERR: atom 45 TYR 3HB not found in molecular structure %READC-ERR: atom 45 TYR QB not found in molecular structure %READC-ERR: atom 45 TYR QD not found in molecular structure %READC-ERR: atom 45 TYR QE not found in molecular structure %READC-ERR: atom 45 TYR QR not found in molecular structure %READC-ERR: atom 46 SER 2HB not found in molecular structure %READC-ERR: atom 46 SER 3HB not found in molecular structure %READC-ERR: atom 46 SER QB not found in molecular structure %READC-ERR: atom 47 GLY 1HA not found in molecular structure %READC-ERR: atom 47 GLY 2HA not found in molecular structure %READC-ERR: atom 47 GLY QA not found in molecular structure %READC-ERR: atom 48 ARG 2HB not found in molecular structure %READC-ERR: atom 48 ARG 3HB not found in molecular structure %READC-ERR: atom 48 ARG QB not found in molecular structure %READC-ERR: atom 48 ARG 2HG not found in molecular structure %READC-ERR: atom 48 ARG 3HG not found in molecular structure %READC-ERR: atom 48 ARG QG not found in molecular structure %READC-ERR: atom 48 ARG 2HD not found in molecular structure %READC-ERR: atom 48 ARG 3HD not found in molecular structure %READC-ERR: atom 48 ARG QD not found in molecular structure %READC-ERR: atom 48 ARG 1HH1 not found in molecular structure %READC-ERR: atom 48 ARG 2HH1 not found in molecular structure %READC-ERR: atom 48 ARG QH1 not found in molecular structure %READC-ERR: atom 48 ARG 1HH2 not found in molecular structure %READC-ERR: atom 48 ARG 2HH2 not found in molecular structure %READC-ERR: atom 48 ARG QH2 not found in molecular structure %READC-ERR: atom 49 SER 2HB not found in molecular structure %READC-ERR: atom 49 SER 3HB not found in molecular structure %READC-ERR: atom 49 SER QB not found in molecular structure %READC-ERR: atom 50 TRP 2HB not found in molecular structure %READC-ERR: atom 50 TRP 3HB not found in molecular structure %READC-ERR: atom 50 TRP QB not found in molecular structure %READC-ERR: atom 51 THR QG2 not found in molecular structure %READC-ERR: atom 51 THR 1HG2 not found in molecular structure %READC-ERR: atom 51 THR 2HG2 not found in molecular structure %READC-ERR: atom 51 THR 3HG2 not found in molecular structure %READC-ERR: atom 52 VAL QG1 not found in molecular structure %READC-ERR: atom 52 VAL QG2 not found in molecular structure %READC-ERR: atom 52 VAL 1HG1 not found in molecular structure %READC-ERR: atom 52 VAL 2HG1 not found in molecular structure %READC-ERR: atom 52 VAL 3HG1 not found in molecular structure %READC-ERR: atom 52 VAL 1HG2 not found in molecular structure %READC-ERR: atom 52 VAL 2HG2 not found in molecular structure %READC-ERR: atom 52 VAL 3HG2 not found in molecular structure %READC-ERR: atom 52 VAL QQG not found in molecular structure %READC-ERR: atom 53 ARG 2HB not found in molecular structure %READC-ERR: atom 53 ARG 3HB not found in molecular structure %READC-ERR: atom 53 ARG QB not found in molecular structure %READC-ERR: atom 53 ARG 2HG not found in molecular structure %READC-ERR: atom 53 ARG 3HG not found in molecular structure %READC-ERR: atom 53 ARG QG not found in molecular structure %READC-ERR: atom 53 ARG 2HD not found in molecular structure %READC-ERR: atom 53 ARG 3HD not found in molecular structure %READC-ERR: atom 53 ARG QD not found in molecular structure %READC-ERR: atom 53 ARG 1HH1 not found in molecular structure %READC-ERR: atom 53 ARG 2HH1 not found in molecular structure %READC-ERR: atom 53 ARG QH1 not found in molecular structure %READC-ERR: atom 53 ARG 1HH2 not found in molecular structure %READC-ERR: atom 53 ARG 2HH2 not found in molecular structure %READC-ERR: atom 53 ARG QH2 not found in molecular structure %READC-ERR: atom 54 MET 2HB not found in molecular structure %READC-ERR: atom 54 MET 3HB not found in molecular structure %READC-ERR: atom 54 MET QB not found in molecular structure %READC-ERR: atom 54 MET 2HG not found in molecular structure %READC-ERR: atom 54 MET 3HG not found in molecular structure %READC-ERR: atom 54 MET QG not found in molecular structure %READC-ERR: atom 54 MET QE not found in molecular structure %READC-ERR: atom 54 MET 1HE not found in molecular structure %READC-ERR: atom 54 MET 2HE not found in molecular structure %READC-ERR: atom 54 MET 3HE not found in molecular structure %READC-ERR: atom 55 LYS 2HB not found in molecular structure %READC-ERR: atom 55 LYS 3HB not found in molecular structure %READC-ERR: atom 55 LYS QB not found in molecular structure %READC-ERR: atom 55 LYS 2HG not found in molecular structure %READC-ERR: atom 55 LYS 3HG not found in molecular structure %READC-ERR: atom 55 LYS QG not found in molecular structure %READC-ERR: atom 55 LYS 2HD not found in molecular structure %READC-ERR: atom 55 LYS 3HD not found in molecular structure %READC-ERR: atom 55 LYS QD not found in molecular structure %READC-ERR: atom 55 LYS 2HE not found in molecular structure %READC-ERR: atom 55 LYS 3HE not found in molecular structure %READC-ERR: atom 55 LYS QE not found in molecular structure %READC-ERR: atom 55 LYS 1HZ not found in molecular structure %READC-ERR: atom 55 LYS 2HZ not found in molecular structure %READC-ERR: atom 55 LYS 3HZ not found in molecular structure %READC-ERR: atom 55 LYS QZ not found in molecular structure %READC-ERR: atom 56 LYS 2HB not found in molecular structure %READC-ERR: atom 56 LYS 3HB not found in molecular structure %READC-ERR: atom 56 LYS QB not found in molecular structure %READC-ERR: atom 56 LYS 2HG not found in molecular structure %READC-ERR: atom 56 LYS 3HG not found in molecular structure %READC-ERR: atom 56 LYS QG not found in molecular structure %READC-ERR: atom 56 LYS 2HD not found in molecular structure %READC-ERR: atom 56 LYS 3HD not found in molecular structure %READC-ERR: atom 56 LYS QD not found in molecular structure %READC-ERR: atom 56 LYS 2HE not found in molecular structure %READC-ERR: atom 56 LYS 3HE not found in molecular structure %READC-ERR: atom 56 LYS QE not found in molecular structure %READC-ERR: atom 56 LYS 1HZ not found in molecular structure %READC-ERR: atom 56 LYS 2HZ not found in molecular structure %READC-ERR: atom 56 LYS 3HZ not found in molecular structure %READC-ERR: atom 56 LYS QZ not found in molecular structure %READC-ERR: atom 57 ARG 2HB not found in molecular structure %READC-ERR: atom 57 ARG 3HB not found in molecular structure %READC-ERR: atom 57 ARG QB not found in molecular structure %READC-ERR: atom 57 ARG 2HG not found in molecular structure %READC-ERR: atom 57 ARG 3HG not found in molecular structure %READC-ERR: atom 57 ARG QG not found in molecular structure %READC-ERR: atom 57 ARG 2HD not found in molecular structure %READC-ERR: atom 57 ARG 3HD not found in molecular structure %READC-ERR: atom 57 ARG QD not found in molecular structure %READC-ERR: atom 57 ARG 1HH1 not found in molecular structure %READC-ERR: atom 57 ARG 2HH1 not found in molecular structure %READC-ERR: atom 57 ARG QH1 not found in molecular structure %READC-ERR: atom 57 ARG 1HH2 not found in molecular structure %READC-ERR: atom 57 ARG 2HH2 not found in molecular structure %READC-ERR: atom 57 ARG QH2 not found in molecular structure %READC-ERR: atom 58 GLY 1HA not found in molecular structure %READC-ERR: atom 58 GLY 2HA not found in molecular structure %READC-ERR: atom 58 GLY QA not found in molecular structure %READC-ERR: atom 59 GLU 2HB not found in molecular structure %READC-ERR: atom 59 GLU 3HB not found in molecular structure %READC-ERR: atom 59 GLU QB not found in molecular structure %READC-ERR: atom 59 GLU 2HG not found in molecular structure %READC-ERR: atom 59 GLU 3HG not found in molecular structure %READC-ERR: atom 59 GLU QG not found in molecular structure %READC-ERR: atom 60 LYS 2HB not found in molecular structure %READC-ERR: atom 60 LYS 3HB not found in molecular structure %READC-ERR: atom 60 LYS QB not found in molecular structure %READC-ERR: atom 60 LYS 2HG not found in molecular structure %READC-ERR: atom 60 LYS 3HG not found in molecular structure %READC-ERR: atom 60 LYS QG not found in molecular structure %READC-ERR: atom 60 LYS 2HD not found in molecular structure %READC-ERR: atom 60 LYS 3HD not found in molecular structure %READC-ERR: atom 60 LYS QD not found in molecular structure %READC-ERR: atom 60 LYS 2HE not found in molecular structure %READC-ERR: atom 60 LYS 3HE not found in molecular structure %READC-ERR: atom 60 LYS QE not found in molecular structure %READC-ERR: atom 60 LYS 1HZ not found in molecular structure %READC-ERR: atom 60 LYS 2HZ not found in molecular structure %READC-ERR: atom 60 LYS 3HZ not found in molecular structure %READC-ERR: atom 60 LYS QZ not found in molecular structure %READC-ERR: atom 61 VAL QG1 not found in molecular structure %READC-ERR: atom 61 VAL QG2 not found in molecular structure %READC-ERR: atom 61 VAL 1HG1 not found in molecular structure %READC-ERR: atom 61 VAL 2HG1 not found in molecular structure %READC-ERR: atom 61 VAL 3HG1 not found in molecular structure %READC-ERR: atom 61 VAL 1HG2 not found in molecular structure %READC-ERR: atom 61 VAL 2HG2 not found in molecular structure %READC-ERR: atom 61 VAL 3HG2 not found in molecular structure %READC-ERR: atom 61 VAL QQG not found in molecular structure %READC-ERR: atom 62 PHE 2HB not found in molecular structure %READC-ERR: atom 62 PHE 3HB not found in molecular structure %READC-ERR: atom 62 PHE QB not found in molecular structure %READC-ERR: atom 62 PHE QD not found in molecular structure %READC-ERR: atom 62 PHE QE not found in molecular structure %READC-ERR: atom 62 PHE QR not found in molecular structure %READC-ERR: atom 63 LEU 2HB not found in molecular structure %READC-ERR: atom 63 LEU 3HB not found in molecular structure %READC-ERR: atom 63 LEU QB not found in molecular structure %READC-ERR: atom 63 LEU QD1 not found in molecular structure %READC-ERR: atom 63 LEU QD2 not found in molecular structure %READC-ERR: atom 63 LEU 1HD1 not found in molecular structure %READC-ERR: atom 63 LEU 2HD1 not found in molecular structure %READC-ERR: atom 63 LEU 3HD1 not found in molecular structure %READC-ERR: atom 63 LEU 1HD2 not found in molecular structure %READC-ERR: atom 63 LEU 2HD2 not found in molecular structure %READC-ERR: atom 63 LEU 3HD2 not found in molecular structure %READC-ERR: atom 63 LEU QQD not found in molecular structure %READC-ERR: atom 64 THR QG2 not found in molecular structure %READC-ERR: atom 64 THR 1HG2 not found in molecular structure %READC-ERR: atom 64 THR 2HG2 not found in molecular structure %READC-ERR: atom 64 THR 3HG2 not found in molecular structure %READC-ERR: atom 65 VAL QG1 not found in molecular structure %READC-ERR: atom 65 VAL QG2 not found in molecular structure %READC-ERR: atom 65 VAL 1HG1 not found in molecular structure %READC-ERR: atom 65 VAL 2HG1 not found in molecular structure %READC-ERR: atom 65 VAL 3HG1 not found in molecular structure %READC-ERR: atom 65 VAL 1HG2 not found in molecular structure %READC-ERR: atom 65 VAL 2HG2 not found in molecular structure %READC-ERR: atom 65 VAL 3HG2 not found in molecular structure %READC-ERR: atom 65 VAL QQG not found in molecular structure %READC-ERR: atom 66 GLY 1HA not found in molecular structure %READC-ERR: atom 66 GLY 2HA not found in molecular structure %READC-ERR: atom 66 GLY QA not found in molecular structure %READC-ERR: atom 67 TRP 2HB not found in molecular structure %READC-ERR: atom 67 TRP 3HB not found in molecular structure %READC-ERR: atom 67 TRP QB not found in molecular structure %READC-ERR: atom 68 GLU 2HB not found in molecular structure %READC-ERR: atom 68 GLU 3HB not found in molecular structure %READC-ERR: atom 68 GLU QB not found in molecular structure %READC-ERR: atom 68 GLU 2HG not found in molecular structure %READC-ERR: atom 68 GLU 3HG not found in molecular structure %READC-ERR: atom 68 GLU QG not found in molecular structure %READC-ERR: atom 69 ASN 2HB not found in molecular structure %READC-ERR: atom 69 ASN 3HB not found in molecular structure %READC-ERR: atom 69 ASN QB not found in molecular structure %READC-ERR: atom 69 ASN 1HD2 not found in molecular structure %READC-ERR: atom 69 ASN 2HD2 not found in molecular structure %READC-ERR: atom 69 ASN QD2 not found in molecular structure %READC-ERR: atom 70 PHE 2HB not found in molecular structure %READC-ERR: atom 70 PHE 3HB not found in molecular structure %READC-ERR: atom 70 PHE QB not found in molecular structure %READC-ERR: atom 70 PHE QD not found in molecular structure %READC-ERR: atom 70 PHE QE not found in molecular structure %READC-ERR: atom 70 PHE QR not found in molecular structure %READC-ERR: atom 71 VAL QG1 not found in molecular structure %READC-ERR: atom 71 VAL QG2 not found in molecular structure %READC-ERR: atom 71 VAL 1HG1 not found in molecular structure %READC-ERR: atom 71 VAL 2HG1 not found in molecular structure %READC-ERR: atom 71 VAL 3HG1 not found in molecular structure %READC-ERR: atom 71 VAL 1HG2 not found in molecular structure %READC-ERR: atom 71 VAL 2HG2 not found in molecular structure %READC-ERR: atom 71 VAL 3HG2 not found in molecular structure %READC-ERR: atom 71 VAL QQG not found in molecular structure %READC-ERR: atom 72 LYS 2HB not found in molecular structure %READC-ERR: atom 72 LYS 3HB not found in molecular structure %READC-ERR: atom 72 LYS QB not found in molecular structure %READC-ERR: atom 72 LYS 2HG not found in molecular structure %READC-ERR: atom 72 LYS 3HG not found in molecular structure %READC-ERR: atom 72 LYS QG not found in molecular structure %READC-ERR: atom 72 LYS 2HD not found in molecular structure %READC-ERR: atom 72 LYS 3HD not found in molecular structure %READC-ERR: atom 72 LYS QD not found in molecular structure %READC-ERR: atom 72 LYS 2HE not found in molecular structure %READC-ERR: atom 72 LYS 3HE not found in molecular structure %READC-ERR: atom 72 LYS QE not found in molecular structure %READC-ERR: atom 72 LYS 1HZ not found in molecular structure %READC-ERR: atom 72 LYS 2HZ not found in molecular structure %READC-ERR: atom 72 LYS 3HZ not found in molecular structure %READC-ERR: atom 72 LYS QZ not found in molecular structure %READC-ERR: atom 73 ASP 2HB not found in molecular structure %READC-ERR: atom 73 ASP 3HB not found in molecular structure %READC-ERR: atom 73 ASP QB not found in molecular structure %READC-ERR: atom 74 ASN 2HB not found in molecular structure %READC-ERR: atom 74 ASN 3HB not found in molecular structure %READC-ERR: atom 74 ASN QB not found in molecular structure %READC-ERR: atom 74 ASN 1HD2 not found in molecular structure %READC-ERR: atom 74 ASN 2HD2 not found in molecular structure %READC-ERR: atom 74 ASN QD2 not found in molecular structure %READC-ERR: atom 75 ASN 2HB not found in molecular structure %READC-ERR: atom 75 ASN 3HB not found in molecular structure %READC-ERR: atom 75 ASN QB not found in molecular structure %READC-ERR: atom 75 ASN 1HD2 not found in molecular structure %READC-ERR: atom 75 ASN 2HD2 not found in molecular structure %READC-ERR: atom 75 ASN QD2 not found in molecular structure %READC-ERR: atom 76 LEU 2HB not found in molecular structure %READC-ERR: atom 76 LEU 3HB not found in molecular structure %READC-ERR: atom 76 LEU QB not found in molecular structure %READC-ERR: atom 76 LEU QD1 not found in molecular structure %READC-ERR: atom 76 LEU QD2 not found in molecular structure %READC-ERR: atom 76 LEU 1HD1 not found in molecular structure %READC-ERR: atom 76 LEU 2HD1 not found in molecular structure %READC-ERR: atom 76 LEU 3HD1 not found in molecular structure %READC-ERR: atom 76 LEU 1HD2 not found in molecular structure %READC-ERR: atom 76 LEU 2HD2 not found in molecular structure %READC-ERR: atom 76 LEU 3HD2 not found in molecular structure %READC-ERR: atom 76 LEU QQD not found in molecular structure %READC-ERR: atom 77 GLU 2HB not found in molecular structure %READC-ERR: atom 77 GLU 3HB not found in molecular structure %READC-ERR: atom 77 GLU QB not found in molecular structure %READC-ERR: atom 77 GLU 2HG not found in molecular structure %READC-ERR: atom 77 GLU 3HG not found in molecular structure %READC-ERR: atom 77 GLU QG not found in molecular structure %READC-ERR: atom 78 ASP 2HB not found in molecular structure %READC-ERR: atom 78 ASP 3HB not found in molecular structure %READC-ERR: atom 78 ASP QB not found in molecular structure %READC-ERR: atom 79 GLY 1HA not found in molecular structure %READC-ERR: atom 79 GLY 2HA not found in molecular structure %READC-ERR: atom 79 GLY QA not found in molecular structure %READC-ERR: atom 80 LYS 2HB not found in molecular structure %READC-ERR: atom 80 LYS 3HB not found in molecular structure %READC-ERR: atom 80 LYS QB not found in molecular structure %READC-ERR: atom 80 LYS 2HG not found in molecular structure %READC-ERR: atom 80 LYS 3HG not found in molecular structure %READC-ERR: atom 80 LYS QG not found in molecular structure %READC-ERR: atom 80 LYS 2HD not found in molecular structure %READC-ERR: atom 80 LYS 3HD not found in molecular structure %READC-ERR: atom 80 LYS QD not found in molecular structure %READC-ERR: atom 80 LYS 2HE not found in molecular structure %READC-ERR: atom 80 LYS 3HE not found in molecular structure %READC-ERR: atom 80 LYS QE not found in molecular structure %READC-ERR: atom 80 LYS 1HZ not found in molecular structure %READC-ERR: atom 80 LYS 2HZ not found in molecular structure %READC-ERR: atom 80 LYS 3HZ not found in molecular structure %READC-ERR: atom 80 LYS QZ not found in molecular structure %READC-ERR: atom 81 TYR 2HB not found in molecular structure %READC-ERR: atom 81 TYR 3HB not found in molecular structure %READC-ERR: atom 81 TYR QB not found in molecular structure %READC-ERR: atom 81 TYR QD not found in molecular structure %READC-ERR: atom 81 TYR QE not found in molecular structure %READC-ERR: atom 81 TYR QR not found in molecular structure %READC-ERR: atom 82 LEU 2HB not found in molecular structure %READC-ERR: atom 82 LEU 3HB not found in molecular structure %READC-ERR: atom 82 LEU QB not found in molecular structure %READC-ERR: atom 82 LEU QD1 not found in molecular structure %READC-ERR: atom 82 LEU QD2 not found in molecular structure %READC-ERR: atom 82 LEU 1HD1 not found in molecular structure %READC-ERR: atom 82 LEU 2HD1 not found in molecular structure %READC-ERR: atom 82 LEU 3HD1 not found in molecular structure %READC-ERR: atom 82 LEU 1HD2 not found in molecular structure %READC-ERR: atom 82 LEU 2HD2 not found in molecular structure %READC-ERR: atom 82 LEU 3HD2 not found in molecular structure %READC-ERR: atom 82 LEU QQD not found in molecular structure %READC-ERR: atom 83 GLN 2HB not found in molecular structure %READC-ERR: atom 83 GLN 3HB not found in molecular structure %READC-ERR: atom 83 GLN QB not found in molecular structure %READC-ERR: atom 83 GLN 2HG not found in molecular structure %READC-ERR: atom 83 GLN 3HG not found in molecular structure %READC-ERR: atom 83 GLN QG not found in molecular structure %READC-ERR: atom 83 GLN 1HE2 not found in molecular structure %READC-ERR: atom 83 GLN 2HE2 not found in molecular structure %READC-ERR: atom 83 GLN QE2 not found in molecular structure %READC-ERR: atom 84 PHE 2HB not found in molecular structure %READC-ERR: atom 84 PHE 3HB not found in molecular structure %READC-ERR: atom 84 PHE QB not found in molecular structure %READC-ERR: atom 84 PHE QD not found in molecular structure %READC-ERR: atom 84 PHE QE not found in molecular structure %READC-ERR: atom 84 PHE QR not found in molecular structure %READC-ERR: atom 85 ILE QG2 not found in molecular structure %READC-ERR: atom 85 ILE 1HG2 not found in molecular structure %READC-ERR: atom 85 ILE 2HG2 not found in molecular structure %READC-ERR: atom 85 ILE 3HG2 not found in molecular structure %READC-ERR: atom 85 ILE 2HG1 not found in molecular structure %READC-ERR: atom 85 ILE 3HG1 not found in molecular structure %READC-ERR: atom 85 ILE QG1 not found in molecular structure %READC-ERR: atom 85 ILE QD1 not found in molecular structure %READC-ERR: atom 85 ILE 1HD1 not found in molecular structure %READC-ERR: atom 85 ILE 2HD1 not found in molecular structure %READC-ERR: atom 85 ILE 3HD1 not found in molecular structure %READC-ERR: atom 86 TYR 2HB not found in molecular structure %READC-ERR: atom 86 TYR 3HB not found in molecular structure %READC-ERR: atom 86 TYR QB not found in molecular structure %READC-ERR: atom 86 TYR QD not found in molecular structure %READC-ERR: atom 86 TYR QE not found in molecular structure %READC-ERR: atom 86 TYR QR not found in molecular structure %READC-ERR: atom 87 ASP 2HB not found in molecular structure %READC-ERR: atom 87 ASP 3HB not found in molecular structure %READC-ERR: atom 87 ASP QB not found in molecular structure %READC-ERR: atom 88 ARG 2HB not found in molecular structure %READC-ERR: atom 88 ARG 3HB not found in molecular structure %READC-ERR: atom 88 ARG QB not found in molecular structure %READC-ERR: atom 88 ARG 2HG not found in molecular structure %READC-ERR: atom 88 ARG 3HG not found in molecular structure %READC-ERR: atom 88 ARG QG not found in molecular structure %READC-ERR: atom 88 ARG 2HD not found in molecular structure %READC-ERR: atom 88 ARG 3HD not found in molecular structure %READC-ERR: atom 88 ARG QD not found in molecular structure %READC-ERR: atom 88 ARG 1HH1 not found in molecular structure %READC-ERR: atom 88 ARG 2HH1 not found in molecular structure %READC-ERR: atom 88 ARG QH1 not found in molecular structure %READC-ERR: atom 88 ARG 1HH2 not found in molecular structure %READC-ERR: atom 88 ARG 2HH2 not found in molecular structure %READC-ERR: atom 88 ARG QH2 not found in molecular structure %READC-ERR: atom 89 ASP 2HB not found in molecular structure %READC-ERR: atom 89 ASP 3HB not found in molecular structure %READC-ERR: atom 89 ASP QB not found in molecular structure %READC-ERR: atom 90 ARG 2HB not found in molecular structure %READC-ERR: atom 90 ARG 3HB not found in molecular structure %READC-ERR: atom 90 ARG QB not found in molecular structure %READC-ERR: atom 90 ARG 2HG not found in molecular structure %READC-ERR: atom 90 ARG 3HG not found in molecular structure %READC-ERR: atom 90 ARG QG not found in molecular structure %READC-ERR: atom 90 ARG 2HD not found in molecular structure %READC-ERR: atom 90 ARG 3HD not found in molecular structure %READC-ERR: atom 90 ARG QD not found in molecular structure %READC-ERR: atom 90 ARG 1HH1 not found in molecular structure %READC-ERR: atom 90 ARG 2HH1 not found in molecular structure %READC-ERR: atom 90 ARG QH1 not found in molecular structure %READC-ERR: atom 90 ARG 1HH2 not found in molecular structure %READC-ERR: atom 90 ARG 2HH2 not found in molecular structure %READC-ERR: atom 90 ARG QH2 not found in molecular structure %READC-ERR: atom 91 THR QG2 not found in molecular structure %READC-ERR: atom 91 THR 1HG2 not found in molecular structure %READC-ERR: atom 91 THR 2HG2 not found in molecular structure %READC-ERR: atom 91 THR 3HG2 not found in molecular structure %READC-ERR: atom 92 PHE 2HB not found in molecular structure %READC-ERR: atom 92 PHE 3HB not found in molecular structure %READC-ERR: atom 92 PHE QB not found in molecular structure %READC-ERR: atom 92 PHE QD not found in molecular structure %READC-ERR: atom 92 PHE QE not found in molecular structure %READC-ERR: atom 92 PHE QR not found in molecular structure %READC-ERR: atom 93 TYR 2HB not found in molecular structure %READC-ERR: atom 93 TYR 3HB not found in molecular structure %READC-ERR: atom 93 TYR QB not found in molecular structure %READC-ERR: atom 93 TYR QD not found in molecular structure %READC-ERR: atom 93 TYR QE not found in molecular structure %READC-ERR: atom 93 TYR QR not found in molecular structure %READC-ERR: atom 94 VAL QG1 not found in molecular structure %READC-ERR: atom 94 VAL QG2 not found in molecular structure %READC-ERR: atom 94 VAL 1HG1 not found in molecular structure %READC-ERR: atom 94 VAL 2HG1 not found in molecular structure %READC-ERR: atom 94 VAL 3HG1 not found in molecular structure %READC-ERR: atom 94 VAL 1HG2 not found in molecular structure %READC-ERR: atom 94 VAL 2HG2 not found in molecular structure %READC-ERR: atom 94 VAL 3HG2 not found in molecular structure %READC-ERR: atom 94 VAL QQG not found in molecular structure %READC-ERR: atom 95 ILE QG2 not found in molecular structure %READC-ERR: atom 95 ILE 1HG2 not found in molecular structure %READC-ERR: atom 95 ILE 2HG2 not found in molecular structure %READC-ERR: atom 95 ILE 3HG2 not found in molecular structure %READC-ERR: atom 95 ILE 2HG1 not found in molecular structure %READC-ERR: atom 95 ILE 3HG1 not found in molecular structure %READC-ERR: atom 95 ILE QG1 not found in molecular structure %READC-ERR: atom 95 ILE QD1 not found in molecular structure %READC-ERR: atom 95 ILE 1HD1 not found in molecular structure %READC-ERR: atom 95 ILE 2HD1 not found in molecular structure %READC-ERR: atom 95 ILE 3HD1 not found in molecular structure %READC-ERR: atom 96 ILE QG2 not found in molecular structure %READC-ERR: atom 96 ILE 1HG2 not found in molecular structure %READC-ERR: atom 96 ILE 2HG2 not found in molecular structure %READC-ERR: atom 96 ILE 3HG2 not found in molecular structure %READC-ERR: atom 96 ILE 2HG1 not found in molecular structure %READC-ERR: atom 96 ILE 3HG1 not found in molecular structure %READC-ERR: atom 96 ILE QG1 not found in molecular structure %READC-ERR: atom 96 ILE QD1 not found in molecular structure %READC-ERR: atom 96 ILE 1HD1 not found in molecular structure %READC-ERR: atom 96 ILE 2HD1 not found in molecular structure %READC-ERR: atom 96 ILE 3HD1 not found in molecular structure %READC-ERR: atom 97 TYR 2HB not found in molecular structure %READC-ERR: atom 97 TYR 3HB not found in molecular structure %READC-ERR: atom 97 TYR QB not found in molecular structure %READC-ERR: atom 97 TYR QD not found in molecular structure %READC-ERR: atom 97 TYR QE not found in molecular structure %READC-ERR: atom 97 TYR QR not found in molecular structure %READC-ERR: atom 98 GLY 1HA not found in molecular structure %READC-ERR: atom 98 GLY 2HA not found in molecular structure %READC-ERR: atom 98 GLY QA not found in molecular structure %READC-ERR: atom 99 HIS 2HB not found in molecular structure %READC-ERR: atom 99 HIS 3HB not found in molecular structure %READC-ERR: atom 99 HIS QB not found in molecular structure %READC-ERR: atom 100 ASN 2HB not found in molecular structure %READC-ERR: atom 100 ASN 3HB not found in molecular structure %READC-ERR: atom 100 ASN QB not found in molecular structure %READC-ERR: atom 100 ASN 1HD2 not found in molecular structure %READC-ERR: atom 100 ASN 2HD2 not found in molecular structure %READC-ERR: atom 100 ASN QD2 not found in molecular structure %READC-ERR: atom 101 MET 2HB not found in molecular structure %READC-ERR: atom 101 MET 3HB not found in molecular structure %READC-ERR: atom 101 MET QB not found in molecular structure %READC-ERR: atom 101 MET 2HG not found in molecular structure %READC-ERR: atom 101 MET 3HG not found in molecular structure %READC-ERR: atom 101 MET QG not found in molecular structure %READC-ERR: atom 101 MET QE not found in molecular structure %READC-ERR: atom 101 MET 1HE not found in molecular structure %READC-ERR: atom 101 MET 2HE not found in molecular structure %READC-ERR: atom 101 MET 3HE not found in molecular structure %READC-ERR: atom 102 CYS 2HB not found in molecular structure %READC-ERR: atom 102 CYS 3HB not found in molecular structure %READC-ERR: atom 102 CYS QB not found in molecular structure %READC-ERR: atom 102 CYS O not found in molecular structure COOR>END CNSsolve>parameter @TOPPAR:parallhdg5.3.pro end PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end SHOW: sum over selected elements = 2.000000 CNSsolve> CNSsolve> if ( $log_level = verbose ) then CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end CNSsolve> end if CNSsolve> CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1677 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 507 atoms have been selected out of 1677 CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 830 atoms have been selected out of 1677 SHOW: sum over selected elements = 830.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 830.000 (real) CNSsolve> CNSsolve> !evaluate ($tobuild=0) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 847 atoms have been selected out of 1677 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 830 atoms have been selected out of 1677 SHOW: sum over selected elements = 830.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 830.000 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 102 atoms have been selected out of 1677 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 1.422667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.42267 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -0.040000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.400000E-01 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -2.260444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.26044 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 20.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 5.205857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.20586 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 1.350143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.35014 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = -0.600000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.600000 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 6.958100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.95810 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 3.467000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.46700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 2.588700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.58870 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 4.194727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.19473 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 6.899909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.89991 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 1.023455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.02345 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 4.759200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.75920 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 7.866600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.86660 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 4.498000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.49800 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 5.543000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.54300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 10.615909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.6159 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 7.966091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.96609 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 9.816100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.81610 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 8.221300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.22130 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 7.144100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.14410 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.226636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.2266 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 8.797000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.79700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 11.629000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.6290 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 17.043167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.0432 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 5.807222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.80722 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 10.965056 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.9651 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 17.778500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.7785 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 6.753600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.75360 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 14.439200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.4392 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 21.888909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.8889 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 8.562909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.56291 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.527545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.5275 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 25.191250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.1913 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 7.451375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.45138 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 15.231125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.2311 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 25.984222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.9842 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 13.017889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.0179 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 14.772667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.7727 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 30.749000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.7490 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 10.316545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.3165 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 14.084364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.0844 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 32.936778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.9368 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 14.505889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.5059 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 15.145556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.1456 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 35.935727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 35.9357 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 11.067000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.0670 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.938455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.9385 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 33.410455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 33.4105 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 11.398455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.3985 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 9.401364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.40136 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 30.475556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.4756 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 14.554444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.5544 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 11.574667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.5747 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 33.971889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 33.9719 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 17.469444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.4694 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 11.368222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.3682 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 33.509909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 33.5099 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.961182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.9612 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 7.915364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.91536 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 31.329667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.3297 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 15.384444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.3844 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 6.146667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.14667 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 26.888364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.8884 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 14.061545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.0615 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 7.095091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.09509 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 27.904182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.9042 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 9.508909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.50891 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 8.633818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.63382 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 24.623545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.6235 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 8.325636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.32564 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 5.237273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.23727 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 23.119375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.1194 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 5.094500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.09450 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 7.150375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.15038 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 23.687364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.6874 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 1.232818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.23282 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 3.979364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.97936 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 20.172800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.1728 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 1.624800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.62480 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 6.059200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.05920 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 419.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 18.200556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.2006 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 6.740000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.74000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 5.019444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.01944 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 439.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 20.565200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.5652 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 3.921900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.92190 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 0.805700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.805700 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.553455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.5535 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -0.163545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.163545 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 2.149000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.14900 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 13.935842 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.9358 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 2.223579 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.22358 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 4.322526 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.32253 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 15.409389 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.4094 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 5.517444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.51744 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 0.596056 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.596056 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 16.786000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.7860 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 3.595625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.59563 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -4.103000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.10300 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 18.035429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.0354 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 7.141571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.14157 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = -5.474000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.47400 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 18.939625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.9396 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 9.615750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.61575 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -7.933625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.93362 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 23.238111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.2381 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 11.565778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.5658 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -9.556000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.55600 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 21.273500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.2735 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 14.620125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.6201 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -5.735625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.73562 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 22.591818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.5918 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.424364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.4244 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -7.516909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.51691 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 22.029818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.0298 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 20.485091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.4851 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -4.129636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.12964 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 20.051000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.0510 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 19.446600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.4466 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -0.433500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.433500 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 18.026700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.0267 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 22.657300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.6573 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 1.533800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.53380 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 19.278091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.2781 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 21.353727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.3537 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 5.617182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.61718 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 15.089818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.0898 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 22.931000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.9310 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 6.927636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.92764 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 16.479600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.4796 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 24.086300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.0863 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 11.755200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.7552 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 15.281895 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.2819 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 24.913579 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.9136 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 16.439579 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.4396 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 15.885778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.8858 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 28.448778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 28.4488 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 14.117778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.1178 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 14.480800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.4808 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 28.822800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 28.8228 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 10.728400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.7284 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 17.583714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.5837 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 30.855643 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 30.8556 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 10.513786 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.5138 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 18.149111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.1491 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 27.527111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 27.5271 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 5.646111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.64611 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 21.416773 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.4168 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 26.126000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 26.1260 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 8.410364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.41036 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 22.960091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.9601 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 25.025636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.0256 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 1.913909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.91391 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 23.691300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.6913 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 20.578900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.5789 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 2.406300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.40630 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 26.684786 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.6848 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 19.227500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.2275 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -2.595500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.59550 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 22.780800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.7808 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 14.646700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.6467 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -1.047600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.04760 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 26.136000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.1360 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.518818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.5188 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -4.081182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.08118 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 22.743182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.7432 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 8.419364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.41936 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -3.445182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.44518 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 27.875929 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.8759 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 7.717929 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.71793 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -4.861286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.86129 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 24.659600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.6596 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 3.171200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.17120 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -4.648800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.64880 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 24.763727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.7637 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 0.359727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.359727 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -1.636909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.63691 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 27.774000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.7740 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 3.454000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.45400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 0.653636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.653636 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 25.526500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.5265 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 7.669600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.66960 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 0.966900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.966900 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 29.726833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.7268 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 9.118000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.11800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 2.764056 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.76406 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 26.525455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.5255 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 14.304182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.3042 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 2.838727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.83873 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 30.347455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.3475 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 16.461636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.4616 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 0.505091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.505091 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 31.167700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.1677 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 20.098900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.0989 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 1.547000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.54700 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 28.306000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.3060 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 21.568800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.5688 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 4.168000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.16800 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 26.271455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.2715 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 18.513591 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.5136 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 9.030182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.03018 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 30.448818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.4488 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 22.405545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.4055 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 7.256909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.25691 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 27.852000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.8520 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 24.778400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.7784 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 7.322800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.32280 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 23.009167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.0092 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 22.022500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.0225 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 10.710056 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.7101 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 27.946200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.9462 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 20.754200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.7542 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 12.040900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.0409 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 30.872727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.8727 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 24.174273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.1743 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.861727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.8617 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 25.570700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.5707 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 26.245900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 26.2459 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 13.104400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.1044 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 24.637400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.6374 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 23.016600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.0166 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 15.983800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.9838 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 28.671200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.6712 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 23.474800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.4748 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 17.964700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.9647 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 27.597182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.5972 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 19.258818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.2588 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 17.296455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.2965 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 30.652727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.6527 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 17.029636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.0296 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 19.903636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.9036 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 30.867900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.8679 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 12.793500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.7935 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 19.298900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.2989 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1262.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 27.036600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.0366 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 12.087000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.0870 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 21.504400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.5044 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1269.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 24.756091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.7561 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 14.722818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.7228 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 21.440455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.4405 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 21.015895 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.0159 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 9.122316 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.12232 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 19.829421 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.8294 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 20.850818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.8508 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.532455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.5325 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 14.735818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.7358 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 16.681545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.6815 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 11.679364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.6794 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 14.680273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.6803 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 18.132111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.1321 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 13.092722 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.0927 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 9.024167 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.02417 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1368.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.505909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.5059 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 13.841364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.8414 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 10.052273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.0523 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 12.595211 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.5952 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 12.118105 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.1181 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 3.500474 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.50047 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1408.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 7.864500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.86450 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 13.729900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.7299 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 4.269800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.26980 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 9.323286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.32329 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 9.798500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.79850 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 0.389714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.389714 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 10.594000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.5940 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 15.364400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.3644 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 0.917100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.917100 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 14.468714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.4687 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 16.797429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.7974 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -2.917286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.91729 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 13.331909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.3319 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.742182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.7422 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 3.043273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.04327 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 16.635722 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.6357 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 15.825333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.8253 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 3.924778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.92478 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 12.565263 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.5653 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 18.473105 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.4731 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 8.316895 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.31689 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 18.196300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.1963 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 18.027300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.0273 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 11.692900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.6929 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 16.384636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.3846 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 16.976000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.9760 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 15.503091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.5031 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 20.260545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.2605 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 17.139455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.1395 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.032818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.0328 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 17.363053 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.3631 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 14.065158 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.0652 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 20.928316 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.9283 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 19.902600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.9026 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 18.081200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.0812 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 24.401400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.4014 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1677 SHOW: average of selected elements = 20.332933 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.3329 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1677 SHOW: average of selected elements = 22.353867 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.3539 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1677 SHOW: average of selected elements = 25.666200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.6662 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 25.694700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.6947 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 22.510600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.5106 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 25.698100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.6981 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 26.002600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.0026 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 26.277900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 26.2779 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 23.765300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.7653 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 28.281375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.2814 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 28.422375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 28.4224 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 26.715875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.7159 (real) CNSsolve> CNSsolve> do (x=$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 " -14 -ILE -CA " and " -14 -ILE -HG22" only 0.08 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 " -77 -GLU -HB2 " and " -77 -GLU -CG " only 0.09 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 109729 intra-atom interactions NBONDS: found 13 nonbonded violations %atoms " -10 -MET -HG1 " and " -10 -MET -HE3 " only 0.10 A apart %atoms " -52 -VAL -HG12" and " -52 -VAL -HG22" only 0.04 A apart NBONDS: found 108489 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 103604 intra-atom interactions NBONDS: found 100607 intra-atom interactions NBONDS: found 101262 intra-atom interactions NBONDS: found 101099 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =448316.347 grad(E)=590.045 E(BOND)=74399.964 E(ANGL)=209072.169 | | E(VDW )=164844.215 | ------------------------------------------------------------------------------- NBONDS: found 101231 intra-atom interactions NBONDS: found 100999 intra-atom interactions NBONDS: found 100752 intra-atom interactions NBONDS: found 100660 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =142195.543 grad(E)=333.100 E(BOND)=23587.502 E(ANGL)=46086.190 | | E(VDW )=72521.851 | ------------------------------------------------------------------------------- NBONDS: found 100552 intra-atom interactions NBONDS: found 100482 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =121416.981 grad(E)=307.448 E(BOND)=21015.092 E(ANGL)=34918.301 | | E(VDW )=65483.588 | ------------------------------------------------------------------------------- NBONDS: found 100488 intra-atom interactions NBONDS: found 100494 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =118835.164 grad(E)=303.633 E(BOND)=20558.011 E(ANGL)=33400.983 | | E(VDW )=64876.169 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0003 ----------------------- | Etotal =118479.966 grad(E)=303.994 E(BOND)=20691.931 E(ANGL)=33342.987 | | E(VDW )=64445.049 | ------------------------------------------------------------------------------- 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)=534674.767 E(kin)=768.346 temperature=310.562 | | Etotal =533906.421 grad(E)=701.641 E(BOND)=20691.931 E(ANGL)=33342.987 | | E(IMPR)=479871.504 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=350757.997 E(kin)=53057.402 temperature=21445.541 | | Etotal =297700.596 grad(E)=407.259 E(BOND)=33574.902 E(ANGL)=113343.602 | | E(IMPR)=150782.091 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.59538 14.30281 7.12718 velocity [A/ps] : 0.21364 -0.67527 1.03590 ang. mom. [amu A/ps] :-484722.21438 29905.53603 186627.76606 kin. ener. [Kcal/mol] : 31.23856 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2490 NBONDS: found 100125 intra-atom interactions NBONDS: found 99944 intra-atom interactions NBONDS: found 100125 intra-atom interactions NBONDS: found 100065 intra-atom interactions NBONDS: found 100068 intra-atom interactions NBONDS: found 100052 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =273316.345 grad(E)=428.947 E(BOND)=43672.666 E(ANGL)=68739.910 | | E(IMPR)=119057.982 E(VDW )=41845.787 | ------------------------------------------------------------------------------- NBONDS: found 100266 intra-atom interactions NBONDS: found 100385 intra-atom interactions NBONDS: found 100304 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =170375.213 grad(E)=272.374 E(BOND)=22449.939 E(ANGL)=28837.200 | | E(IMPR)=75684.078 E(VDW )=43403.996 | ------------------------------------------------------------------------------- NBONDS: found 100412 intra-atom interactions NBONDS: found 100391 intra-atom interactions NBONDS: found 100305 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =144690.097 grad(E)=268.178 E(BOND)=20608.421 E(ANGL)=22709.347 | | E(IMPR)=59612.194 E(VDW )=41760.136 | ------------------------------------------------------------------------------- NBONDS: found 100336 intra-atom interactions NBONDS: found 100322 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =132021.622 grad(E)=263.579 E(BOND)=18744.466 E(ANGL)=20316.376 | | E(IMPR)=51197.487 E(VDW )=41763.293 | ------------------------------------------------------------------------------- NBONDS: found 100344 intra-atom interactions NBONDS: found 100356 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =120085.269 grad(E)=259.160 E(BOND)=18197.066 E(ANGL)=15866.567 | | E(IMPR)=45071.218 E(VDW )=40950.418 | ------------------------------------------------------------------------------- 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)=120844.904 E(kin)=759.635 temperature=307.041 | | Etotal =120085.269 grad(E)=259.160 E(BOND)=18197.066 E(ANGL)=15866.567 | | E(IMPR)=45071.218 E(VDW )=40950.418 | ------------------------------------------------------------------------------- NBONDS: found 100422 intra-atom interactions NBONDS: found 100431 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=118735.942 E(kin)=1826.011 temperature=738.065 | | Etotal =116909.931 grad(E)=263.751 E(BOND)=18582.820 E(ANGL)=15200.153 | | E(IMPR)=42311.074 E(VDW )=40815.885 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.60042 14.28729 7.14574 velocity [A/ps] : -0.17292 -0.02363 -0.01013 ang. mom. [amu A/ps] : 16415.46137 47600.73734 25582.18441 kin. ener. [Kcal/mol] : 0.60624 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 98512 intra-atom interactions NBONDS: found 99055 intra-atom interactions NBONDS: found 99020 intra-atom interactions NBONDS: found 98954 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =45457.992 grad(E)=90.362 E(BOND)=2781.069 E(ANGL)=14366.835 | | E(IMPR)=28300.479 E(VDW )=9.608 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =44566.598 grad(E)=84.423 E(BOND)=2431.137 E(ANGL)=13995.079 | | E(IMPR)=28132.148 E(VDW )=8.233 | ------------------------------------------------------------------------------- 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)=45310.338 E(kin)=743.757 temperature=300.623 | | Etotal =44566.581 grad(E)=84.423 E(BOND)=2431.131 E(ANGL)=13995.072 | | E(IMPR)=28132.145 E(VDW )=8.233 | ------------------------------------------------------------------------------- NBONDS: found 98991 intra-atom interactions NBONDS: found 98952 intra-atom interactions NBONDS: found 98934 intra-atom interactions NBONDS: found 98918 intra-atom interactions NBONDS: found 98877 intra-atom interactions NBONDS: found 99017 intra-atom interactions NBONDS: found 99152 intra-atom interactions NBONDS: found 99164 intra-atom interactions NBONDS: found 99128 intra-atom interactions NBONDS: found 99047 intra-atom interactions NBONDS: found 99048 intra-atom interactions NBONDS: found 99134 intra-atom interactions NBONDS: found 99098 intra-atom interactions NBONDS: found 99023 intra-atom interactions NBONDS: found 98977 intra-atom interactions NBONDS: found 98965 intra-atom interactions NBONDS: found 99009 intra-atom interactions NBONDS: found 99069 intra-atom interactions NBONDS: found 99065 intra-atom interactions NBONDS: found 99062 intra-atom interactions NBONDS: found 98998 intra-atom interactions NBONDS: found 99038 intra-atom interactions NBONDS: found 99057 intra-atom interactions NBONDS: found 99068 intra-atom interactions NBONDS: found 99058 intra-atom interactions NBONDS: found 99083 intra-atom interactions NBONDS: found 99079 intra-atom interactions NBONDS: found 99073 intra-atom interactions NBONDS: found 99084 intra-atom interactions NBONDS: found 99080 intra-atom interactions NBONDS: found 99084 intra-atom interactions NBONDS: found 99075 intra-atom interactions NBONDS: found 99051 intra-atom interactions NBONDS: found 99002 intra-atom interactions NBONDS: found 98996 intra-atom interactions NBONDS: found 99009 intra-atom interactions NBONDS: found 99003 intra-atom interactions NBONDS: found 98986 intra-atom interactions NBONDS: found 98968 intra-atom interactions NBONDS: found 98982 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=12947.861 E(kin)=2705.876 temperature=1093.702 | | Etotal =10241.984 grad(E)=192.177 E(BOND)=2404.791 E(ANGL)=1906.254 | | E(IMPR)=5923.521 E(VDW )=7.418 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.60315 14.29778 7.14660 velocity [A/ps] : 0.03503 -0.18014 0.13289 ang. mom. [amu A/ps] : 60105.62447 17235.61964-103108.00984 kin. ener. [Kcal/mol] : 1.01847 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 98986 intra-atom interactions NBONDS: found 98981 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =7961.738 grad(E)=314.331 E(BOND)=304.919 E(ANGL)=1487.535 | | E(DIHE)=81.039 E(IMPR)=5999.301 E(VDW )=88.944 | ------------------------------------------------------------------------------- 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)=5447.946 E(kin)=725.515 temperature=293.250 | | Etotal =4722.431 grad(E)=82.246 E(BOND)=304.919 E(ANGL)=1487.535 | | E(DIHE)=81.039 E(IMPR)=2759.994 E(VDW )=88.944 | ------------------------------------------------------------------------------- NBONDS: found 98977 intra-atom interactions NBONDS: found 98994 intra-atom interactions NBONDS: found 99033 intra-atom interactions NBONDS: found 99022 intra-atom interactions NBONDS: found 99007 intra-atom interactions NBONDS: found 99012 intra-atom interactions NBONDS: found 99020 intra-atom interactions NBONDS: found 99048 intra-atom interactions NBONDS: found 99063 intra-atom interactions NBONDS: found 99088 intra-atom interactions NBONDS: found 99096 intra-atom interactions NBONDS: found 99074 intra-atom interactions NBONDS: found 99069 intra-atom interactions NBONDS: found 99046 intra-atom interactions NBONDS: found 99098 intra-atom interactions NBONDS: found 99124 intra-atom interactions NBONDS: found 99138 intra-atom interactions NBONDS: found 99142 intra-atom interactions NBONDS: found 99130 intra-atom interactions NBONDS: found 99018 intra-atom interactions NBONDS: found 98994 intra-atom interactions NBONDS: found 98986 intra-atom interactions NBONDS: found 98985 intra-atom interactions NBONDS: found 98991 intra-atom interactions NBONDS: found 98992 intra-atom interactions NBONDS: found 99013 intra-atom interactions NBONDS: found 99044 intra-atom interactions NBONDS: found 99066 intra-atom interactions NBONDS: found 99080 intra-atom interactions NBONDS: found 99102 intra-atom interactions NBONDS: found 99090 intra-atom interactions NBONDS: found 99019 intra-atom interactions NBONDS: found 98974 intra-atom interactions NBONDS: found 98991 intra-atom interactions NBONDS: found 98981 intra-atom interactions NBONDS: found 99000 intra-atom interactions NBONDS: found 99022 intra-atom interactions NBONDS: found 99079 intra-atom interactions NBONDS: found 99071 intra-atom interactions NBONDS: found 99069 intra-atom interactions NBONDS: found 99045 intra-atom interactions NBONDS: found 99031 intra-atom interactions NBONDS: found 99014 intra-atom interactions NBONDS: found 99008 intra-atom interactions NBONDS: found 99013 intra-atom interactions NBONDS: found 99016 intra-atom interactions NBONDS: found 99026 intra-atom interactions NBONDS: found 99048 intra-atom interactions NBONDS: found 99060 intra-atom interactions NBONDS: found 99054 intra-atom interactions NBONDS: found 99064 intra-atom interactions NBONDS: found 99070 intra-atom interactions NBONDS: found 99054 intra-atom interactions NBONDS: found 99039 intra-atom interactions NBONDS: found 99018 intra-atom interactions NBONDS: found 99019 intra-atom interactions NBONDS: found 98997 intra-atom interactions NBONDS: found 99004 intra-atom interactions NBONDS: found 99030 intra-atom interactions NBONDS: found 99046 intra-atom interactions NBONDS: found 99073 intra-atom interactions NBONDS: found 99072 intra-atom interactions NBONDS: found 99098 intra-atom interactions NBONDS: found 99071 intra-atom interactions NBONDS: found 99060 intra-atom interactions NBONDS: found 99047 intra-atom interactions %atoms " -57 -ARG -CG " and " -57 -ARG -HE " only 0.04 A apart NBONDS: found 99006 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -57 -ARG -CG " and " -57 -ARG -HE " only 0.05 A apart NBONDS: found 98985 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 99036 intra-atom interactions NBONDS: found 99045 intra-atom interactions NBONDS: found 99092 intra-atom interactions NBONDS: found 99135 intra-atom interactions NBONDS: found 99153 intra-atom interactions NBONDS: found 99181 intra-atom interactions NBONDS: found 99188 intra-atom interactions NBONDS: found 99179 intra-atom interactions NBONDS: found 99119 intra-atom interactions NBONDS: found 99108 intra-atom interactions NBONDS: found 99078 intra-atom interactions NBONDS: found 99021 intra-atom interactions NBONDS: found 98980 intra-atom interactions NBONDS: found 98954 intra-atom interactions NBONDS: found 98941 intra-atom interactions NBONDS: found 98942 intra-atom interactions NBONDS: found 98970 intra-atom interactions NBONDS: found 98991 intra-atom interactions NBONDS: found 99008 intra-atom interactions NBONDS: found 99023 intra-atom interactions NBONDS: found 99030 intra-atom interactions NBONDS: found 99057 intra-atom interactions NBONDS: found 99050 intra-atom interactions NBONDS: found 99061 intra-atom interactions NBONDS: found 99045 intra-atom interactions NBONDS: found 99029 intra-atom interactions NBONDS: found 99022 intra-atom interactions NBONDS: found 99003 intra-atom interactions NBONDS: found 99011 intra-atom interactions NBONDS: found 99015 intra-atom interactions NBONDS: found 99033 intra-atom interactions NBONDS: found 99054 intra-atom interactions NBONDS: found 99071 intra-atom interactions NBONDS: found 99069 intra-atom interactions NBONDS: found 99083 intra-atom interactions NBONDS: found 99117 intra-atom interactions NBONDS: found 99107 intra-atom interactions NBONDS: found 99090 intra-atom interactions NBONDS: found 99060 intra-atom interactions NBONDS: found 99020 intra-atom interactions NBONDS: found 98998 intra-atom interactions NBONDS: found 99013 intra-atom interactions NBONDS: found 99035 intra-atom interactions NBONDS: found 99044 intra-atom interactions NBONDS: found 99059 intra-atom interactions NBONDS: found 99073 intra-atom interactions NBONDS: found 99078 intra-atom interactions NBONDS: found 99081 intra-atom interactions NBONDS: found 99069 intra-atom interactions NBONDS: found 99052 intra-atom interactions NBONDS: found 99006 intra-atom interactions NBONDS: found 98959 intra-atom interactions NBONDS: found 98927 intra-atom interactions NBONDS: found 98907 intra-atom interactions NBONDS: found 98915 intra-atom interactions NBONDS: found 98929 intra-atom interactions NBONDS: found 98967 intra-atom interactions NBONDS: found 98995 intra-atom interactions NBONDS: found 99025 intra-atom interactions NBONDS: found 99049 intra-atom interactions NBONDS: found 99063 intra-atom interactions NBONDS: found 99088 intra-atom interactions NBONDS: found 99084 intra-atom interactions NBONDS: found 99083 intra-atom interactions NBONDS: found 99052 intra-atom interactions NBONDS: found 99003 intra-atom interactions NBONDS: found 98977 intra-atom interactions NBONDS: found 98954 intra-atom interactions NBONDS: found 98978 intra-atom interactions NBONDS: found 98980 intra-atom interactions NBONDS: found 99003 intra-atom interactions NBONDS: found 99047 intra-atom interactions NBONDS: found 99048 intra-atom interactions NBONDS: found 99069 intra-atom interactions NBONDS: found 99076 intra-atom interactions NBONDS: found 99053 intra-atom interactions NBONDS: found 99022 intra-atom interactions NBONDS: found 99000 intra-atom interactions NBONDS: found 98971 intra-atom interactions NBONDS: found 98933 intra-atom interactions NBONDS: found 98901 intra-atom interactions NBONDS: found 98875 intra-atom interactions NBONDS: found 98892 intra-atom interactions NBONDS: found 98908 intra-atom interactions NBONDS: found 98933 intra-atom interactions NBONDS: found 98972 intra-atom interactions NBONDS: found 98989 intra-atom interactions NBONDS: found 98990 intra-atom interactions NBONDS: found 98991 intra-atom interactions NBONDS: found 98979 intra-atom interactions NBONDS: found 98987 intra-atom interactions NBONDS: found 98985 intra-atom interactions NBONDS: found 98980 intra-atom interactions NBONDS: found 98977 intra-atom interactions NBONDS: found 98981 intra-atom interactions NBONDS: found 99024 intra-atom interactions NBONDS: found 99062 intra-atom interactions NBONDS: found 99071 intra-atom interactions NBONDS: found 99068 intra-atom interactions NBONDS: found 99062 intra-atom interactions NBONDS: found 99036 intra-atom interactions NBONDS: found 98984 intra-atom interactions NBONDS: found 98979 intra-atom interactions NBONDS: found 98969 intra-atom interactions NBONDS: found 98970 intra-atom interactions NBONDS: found 98975 intra-atom interactions NBONDS: found 98977 intra-atom interactions NBONDS: found 99006 intra-atom interactions NBONDS: found 99010 intra-atom interactions NBONDS: found 99025 intra-atom interactions NBONDS: found 99034 intra-atom interactions NBONDS: found 99032 intra-atom interactions NBONDS: found 99035 intra-atom interactions NBONDS: found 99038 intra-atom interactions NBONDS: found 99005 intra-atom interactions NBONDS: found 98973 intra-atom interactions NBONDS: found 98961 intra-atom interactions NBONDS: found 98935 intra-atom interactions NBONDS: found 98924 intra-atom interactions NBONDS: found 98880 intra-atom interactions NBONDS: found 98865 intra-atom interactions NBONDS: found 98878 intra-atom interactions NBONDS: found 98909 intra-atom interactions NBONDS: found 98940 intra-atom interactions NBONDS: found 98964 intra-atom interactions NBONDS: found 99016 intra-atom interactions NBONDS: found 99052 intra-atom interactions NBONDS: found 99063 intra-atom interactions NBONDS: found 99067 intra-atom interactions NBONDS: found 99052 intra-atom interactions NBONDS: found 99041 intra-atom interactions NBONDS: found 99005 intra-atom interactions NBONDS: found 98993 intra-atom interactions NBONDS: found 98984 intra-atom interactions NBONDS: found 98988 intra-atom interactions NBONDS: found 99007 intra-atom interactions NBONDS: found 99024 intra-atom interactions NBONDS: found 99051 intra-atom interactions NBONDS: found 99074 intra-atom interactions NBONDS: found 99080 intra-atom interactions NBONDS: found 99089 intra-atom interactions NBONDS: found 99071 intra-atom interactions NBONDS: found 99052 intra-atom interactions NBONDS: found 99038 intra-atom interactions NBONDS: found 99010 intra-atom interactions NBONDS: found 98990 intra-atom interactions NBONDS: found 98981 intra-atom interactions NBONDS: found 98965 intra-atom interactions NBONDS: found 98943 intra-atom interactions NBONDS: found 98927 intra-atom interactions NBONDS: found 98941 intra-atom interactions NBONDS: found 98973 intra-atom interactions NBONDS: found 99001 intra-atom interactions NBONDS: found 99033 intra-atom interactions NBONDS: found 99065 intra-atom interactions NBONDS: found 99074 intra-atom interactions NBONDS: found 99084 intra-atom interactions NBONDS: found 99071 intra-atom interactions NBONDS: found 99063 intra-atom interactions NBONDS: found 99057 intra-atom interactions NBONDS: found 99054 intra-atom interactions NBONDS: found 99049 intra-atom interactions NBONDS: found 99023 intra-atom interactions NBONDS: found 99013 intra-atom interactions NBONDS: found 99012 intra-atom interactions NBONDS: found 99006 intra-atom interactions NBONDS: found 99015 intra-atom interactions NBONDS: found 99022 intra-atom interactions NBONDS: found 99026 intra-atom interactions NBONDS: found 99043 intra-atom interactions NBONDS: found 99032 intra-atom interactions NBONDS: found 99020 intra-atom interactions NBONDS: found 99024 intra-atom interactions NBONDS: found 99030 intra-atom interactions NBONDS: found 99022 intra-atom interactions NBONDS: found 99007 intra-atom interactions NBONDS: found 99017 intra-atom interactions NBONDS: found 99036 intra-atom interactions NBONDS: found 99048 intra-atom interactions NBONDS: found 99051 intra-atom interactions NBONDS: found 99050 intra-atom interactions NBONDS: found 99046 intra-atom interactions NBONDS: found 99043 intra-atom interactions NBONDS: found 99044 intra-atom interactions NBONDS: found 99037 intra-atom interactions NBONDS: found 99033 intra-atom interactions NBONDS: found 99033 intra-atom interactions NBONDS: found 99033 intra-atom interactions NBONDS: found 99036 intra-atom interactions NBONDS: found 99037 intra-atom interactions NBONDS: found 99042 intra-atom interactions NBONDS: found 99044 intra-atom interactions NBONDS: found 99048 intra-atom interactions NBONDS: found 99042 intra-atom interactions NBONDS: found 99038 intra-atom interactions NBONDS: found 99058 intra-atom interactions NBONDS: found 99063 intra-atom interactions NBONDS: found 99048 intra-atom interactions NBONDS: found 99034 intra-atom interactions NBONDS: found 99003 intra-atom interactions NBONDS: found 98994 intra-atom interactions NBONDS: found 98987 intra-atom interactions NBONDS: found 99001 intra-atom interactions NBONDS: found 99040 intra-atom interactions NBONDS: found 99056 intra-atom interactions NBONDS: found 99078 intra-atom interactions NBONDS: found 99094 intra-atom interactions NBONDS: found 99084 intra-atom interactions NBONDS: found 99073 intra-atom interactions NBONDS: found 99071 intra-atom interactions NBONDS: found 99062 intra-atom interactions NBONDS: found 99031 intra-atom interactions NBONDS: found 99007 intra-atom interactions NBONDS: found 98974 intra-atom interactions NBONDS: found 98935 intra-atom interactions NBONDS: found 98923 intra-atom interactions NBONDS: found 98941 intra-atom interactions NBONDS: found 98962 intra-atom interactions NBONDS: found 98990 intra-atom interactions NBONDS: found 99023 intra-atom interactions NBONDS: found 99059 intra-atom interactions NBONDS: found 99092 intra-atom interactions NBONDS: found 99102 intra-atom interactions NBONDS: found 99109 intra-atom interactions NBONDS: found 99101 intra-atom interactions NBONDS: found 99034 intra-atom interactions NBONDS: found 99009 intra-atom interactions NBONDS: found 98988 intra-atom interactions NBONDS: found 98979 intra-atom interactions NBONDS: found 98952 intra-atom interactions NBONDS: found 98948 intra-atom interactions NBONDS: found 98956 intra-atom interactions NBONDS: found 98981 intra-atom interactions NBONDS: found 99003 intra-atom interactions NBONDS: found 99028 intra-atom interactions NBONDS: found 99022 intra-atom interactions NBONDS: found 98998 intra-atom interactions NBONDS: found 98957 intra-atom interactions NBONDS: found 98944 intra-atom interactions NBONDS: found 98955 intra-atom interactions NBONDS: found 98964 intra-atom interactions NBONDS: found 98980 intra-atom interactions NBONDS: found 99003 intra-atom interactions NBONDS: found 99044 intra-atom interactions NBONDS: found 99062 intra-atom interactions NBONDS: found 99061 intra-atom interactions NBONDS: found 99062 intra-atom interactions NBONDS: found 99036 intra-atom interactions NBONDS: found 99006 intra-atom interactions NBONDS: found 98958 intra-atom interactions NBONDS: found 98966 intra-atom interactions NBONDS: found 98975 intra-atom interactions NBONDS: found 98984 intra-atom interactions NBONDS: found 98997 intra-atom interactions NBONDS: found 99011 intra-atom interactions NBONDS: found 99029 intra-atom interactions NBONDS: found 99021 intra-atom interactions NBONDS: found 99008 intra-atom interactions NBONDS: found 98994 intra-atom interactions NBONDS: found 98974 intra-atom interactions NBONDS: found 98970 intra-atom interactions NBONDS: found 98944 intra-atom interactions NBONDS: found 98974 intra-atom interactions NBONDS: found 98989 intra-atom interactions NBONDS: found 99011 intra-atom interactions NBONDS: found 99015 intra-atom interactions NBONDS: found 99023 intra-atom interactions NBONDS: found 99027 intra-atom interactions NBONDS: found 99008 intra-atom interactions NBONDS: found 98985 intra-atom interactions NBONDS: found 98975 intra-atom interactions NBONDS: found 98950 intra-atom interactions NBONDS: found 98939 intra-atom interactions NBONDS: found 98964 intra-atom interactions NBONDS: found 98984 intra-atom interactions NBONDS: found 99004 intra-atom interactions NBONDS: found 99033 intra-atom interactions NBONDS: found 99017 intra-atom interactions NBONDS: found 99011 intra-atom interactions NBONDS: found 98999 intra-atom interactions NBONDS: found 98980 intra-atom interactions NBONDS: found 98978 intra-atom interactions NBONDS: found 98991 intra-atom interactions NBONDS: found 98985 intra-atom interactions NBONDS: found 99009 intra-atom interactions NBONDS: found 99042 intra-atom interactions NBONDS: found 99093 intra-atom interactions NBONDS: found 99097 intra-atom interactions NBONDS: found 99094 intra-atom interactions NBONDS: found 99072 intra-atom interactions NBONDS: found 99065 intra-atom interactions NBONDS: found 99042 intra-atom interactions NBONDS: found 99024 intra-atom interactions NBONDS: found 98964 intra-atom interactions NBONDS: found 98940 intra-atom interactions NBONDS: found 98929 intra-atom interactions NBONDS: found 98910 intra-atom interactions NBONDS: found 98912 intra-atom interactions NBONDS: found 98917 intra-atom interactions NBONDS: found 98940 intra-atom interactions NBONDS: found 99010 intra-atom interactions NBONDS: found 99035 intra-atom interactions NBONDS: found 99070 intra-atom interactions NBONDS: found 99075 intra-atom interactions NBONDS: found 99073 intra-atom interactions NBONDS: found 99054 intra-atom interactions NBONDS: found 99019 intra-atom interactions NBONDS: found 98981 intra-atom interactions NBONDS: found 98938 intra-atom interactions NBONDS: found 98912 intra-atom interactions NBONDS: found 98892 intra-atom interactions NBONDS: found 98882 intra-atom interactions NBONDS: found 98886 intra-atom interactions NBONDS: found 98912 intra-atom interactions NBONDS: found 98936 intra-atom interactions NBONDS: found 98979 intra-atom interactions NBONDS: found 99021 intra-atom interactions NBONDS: found 99072 intra-atom interactions NBONDS: found 99097 intra-atom interactions NBONDS: found 99133 intra-atom interactions NBONDS: found 99137 intra-atom interactions NBONDS: found 99096 intra-atom interactions NBONDS: found 99093 intra-atom interactions NBONDS: found 99070 intra-atom interactions NBONDS: found 99049 intra-atom interactions NBONDS: found 99009 intra-atom interactions NBONDS: found 98969 intra-atom interactions NBONDS: found 98908 intra-atom interactions NBONDS: found 98893 intra-atom interactions NBONDS: found 98890 intra-atom interactions NBONDS: found 98894 intra-atom interactions NBONDS: found 98891 intra-atom interactions NBONDS: found 98912 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=42267.436 E(kin)=21850.055 temperature=8831.685 | | Etotal =20417.381 grad(E)=218.568 E(BOND)=13093.355 E(ANGL)=2396.560 | | E(DIHE)=9.181 E(IMPR)=4863.826 E(VDW )=54.459 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.85382 14.72595 7.88531 velocity [A/ps] : 0.29771 -2.29599 -0.74338 ang. mom. [amu A/ps] : 936.97844 2066.40546 12052.79288 kin. ener. [Kcal/mol] : 6.12353 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 98932 intra-atom interactions NBONDS: found 98953 intra-atom interactions NBONDS: found 98979 intra-atom interactions NBONDS: found 99078 intra-atom interactions NBONDS: found 99013 intra-atom interactions NBONDS: found 99062 intra-atom interactions NBONDS: found 99020 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =4465.866 grad(E)=66.088 E(BOND)=67.849 E(ANGL)=3076.016 | | E(DIHE)=9.140 E(IMPR)=1220.254 E(VDW )=92.607 | ------------------------------------------------------------------------------- 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 ) 1.079 0.980 0.099 9.708 1000.000 ( 53 NE | 53 HE ) 1.067 0.980 0.087 7.652 1000.000 ( 88 NE | 88 HE ) 0.910 0.980 -0.070 4.872 1000.000 ( 90 NE | 90 HE ) 1.190 0.980 0.210 44.208 1000.000 Number of violations greater 0.020: 4 RMS deviation= 0.009 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 48 CD | 48 NE | 48 HE ) 74.582 118.099 -43.517 288.432 500.000 ( 48 HE | 48 NE | 48 CZ ) 153.105 119.249 33.856 174.578 500.000 ( 53 CD | 53 NE | 53 HE ) 75.430 118.099 -42.669 277.297 500.000 ( 53 HE | 53 NE | 53 CZ ) 154.903 119.249 35.654 193.614 500.000 ( 57 CD | 57 NE | 57 HE ) 64.885 118.099 -53.214 431.291 500.000 ( 57 HE | 57 NE | 57 CZ ) 158.322 119.249 39.073 232.533 500.000 ( 88 CD | 88 NE | 88 HE ) 56.785 118.099 -61.314 572.594 500.000 ( 88 HE | 88 NE | 88 CZ ) 159.270 119.249 40.021 243.954 500.000 ( 90 CD | 90 NE | 90 HE ) 74.226 118.099 -43.872 293.162 500.000 ( 90 HE | 90 NE | 90 CZ ) 161.349 119.249 42.100 269.951 500.000 Number of violations greater 5.000: 10 RMS deviation= 3.270 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_16_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 1123732 current use = 0 bytes HEAP: maximum overhead = 968 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 1123732 bytes Maximum dynamic memory overhead: 968 bytes Program started at: 02:01:38 on 28-Dec-04 Program stopped at: 02:02:17 on 28-Dec-04 CPU time used: 25.6700 seconds ============================================================