============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.1 Status: Developmental version ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. Copyright (c) 1997-1999 Yale University ============================================================ Running on machine: cesg-master.biochem.wisc.edu (Linux,32-bit) Program started by: volkman Program started at: 23:42:11 on 26-Dec-04 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>define( DEFINE>{* selection of atoms other than hydrogens for which coordinates DEFINE> will be generated *} DEFINE>{* to generate coordinates for all unknown atoms use: (not(known)) *} DEFINE>{===>} atom_build=(not(known)); DEFINE>{============================= output files ================================} DEFINE> DEFINE>{* input coordinate file *} DEFINE>{===>} coordinate_infile="1xxx_11.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_11_cns.pdb"; DEFINE>) CNSsolve> CNSsolve> checkversion 1.1 Program version= 1.1 File version= 1.1 CNSsolve> CNSsolve> evaluate ($log_level=verbose) Assuming literal string "VERBOSE" EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string) CNSsolve> evaluate ($par_nonbonded="PROLSQ") EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string) CNSsolve> CNSsolve> !@generateProtonsJFD.inp CNSsolve> CNSsolve>{===========================================================================} CNSsolve>{ things below this line do not need to be changed } CNSsolve>{===========================================================================} CNSsolve> CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003 CNSsolve>remarks by jfd to include a fes residue CNSsolve> CNSsolve>!@generate_tmoc.inp CNSsolve> CNSsolve>topology reset end CNSsolve>structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000) -> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000) -> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000) -> NNB= 0(MAXNB= 40000) CNSsolve> CNSsolve>topology RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.pro opened. RTFRDR>remark file topallhdg.pro version 5.3 date 23-Sept-02 RTFRDR>remark for file parallhdg.pro version 5.3 date 13-Feb-02 or later RTFRDR>remark Geometric energy function parameters for distance geometry and RTFRDR>remark simulated annealing. RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris RTFRDR>remark This file contains modifications from M. Williams, UCL London RTFRDR>remark Last modification 16-Sept-02 RTFRDR> RTFRDR>set echo off message off end RTFRDR>end CNSsolve> CNSsolve>! no chain id. CNSsolve>segment name=" " SEGMENT> chain CHAIN> @TOPPAR:topallhdg5.3.pep CHAIN>REMARKS TOPH19.pep -MACRO for protein sequence CHAIN>SET ECHO=FALSE END CHAIN> sequence SEQUENCE> @1xxx.seq SEQUENCE>MET SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =TRP SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =TRP SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =CYS SEQUence-element (terminate with END) = end SEGMNT: 102 residues were inserted into segment " " CHAIN> end SEGMENT>end Status of internal molecular topology database: -> NATOM= 1677(MAXA= 40000) NBOND= 1701(MAXB= 40000) -> NTHETA= 3064(MAXT= 80000) NGRP= 104(MAXGRP= 40000) -> NPHI= 2502(MAXP= 80000) NIMPHI= 926(MAXIMP= 40000) -> NNB= 648(MAXNB= 40000) CNSsolve> CNSsolve>! turn peptide from trans to cis CNSsolve>!patch CISP reference=nil=( resid 80 ) end CNSsolve> CNSsolve>coor @&coordinate_infile COOR>HEADER Structures from CYANA 26-12-2004 COOR>REMARK model 11 COOR>ATOM 1954 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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 0.976667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.976667 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 0.506778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.506778 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -1.346889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.34689 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 20.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 4.495000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.49500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 2.164857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.16486 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = -3.065286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.06529 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 3.947000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.94700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 3.117600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.11760 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -6.652700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.65270 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 5.257545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.25755 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 7.498909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.49891 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -7.429000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.42900 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 5.867000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.86700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 7.516200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.51620 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -10.742800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.7428 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 4.480182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.48018 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 10.462182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.4622 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -13.656000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.6560 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 9.151700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.15170 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 9.587900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.58790 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -14.846700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.8467 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 9.477000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.47700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 11.687364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.6874 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -18.358636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.3586 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 16.159333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.1593 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 11.359444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.3594 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -20.186278 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.1863 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 15.477800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.4778 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 14.814900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.8149 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -22.052200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.0522 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 18.100545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.1005 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 11.475727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.4757 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -25.981182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.9812 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 20.453125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.4531 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 13.936875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.9369 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -27.460000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.4600 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 18.178778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.1788 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 16.406333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.4063 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -31.317278 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.3173 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 22.570636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.5706 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 13.585909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.5859 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -33.415909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.4159 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 21.749889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.7499 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 13.357111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.3571 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -37.637000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -37.6370 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 26.064636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.0646 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.790545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.7905 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -37.511364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -37.5114 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 25.129818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.1298 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 9.001545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.00155 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -34.742182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -34.7422 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 20.338778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.3388 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 9.196333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.19633 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -35.651889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -35.6519 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 21.477667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.4777 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 8.855000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.85500 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -39.839222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -39.8392 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 21.157091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.1571 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 4.397182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.39718 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -40.778182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -40.7782 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 22.618000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.6180 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 4.781889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.78189 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -36.008667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.0087 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 20.866636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.8666 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 4.415909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.41591 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -31.519000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.5190 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 23.211000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.2110 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 7.494364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.49436 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -29.491273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.4913 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 360.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 22.739455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.7395 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 4.183091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.18309 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -25.835455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.8355 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 23.177500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.1775 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 6.942250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.94225 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -22.939500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.9395 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 26.871455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.8715 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 5.630000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.63000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -20.330364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.3304 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 23.177000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.1770 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 6.853200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.85320 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -18.248600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.2486 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 18.967722 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.9677 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 5.164611 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.16461 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -20.268833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.2688 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 24.197500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.1975 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 1.503000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.50300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -18.706800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.7068 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 23.372182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.3722 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 3.196909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.19691 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -13.882364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.8824 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 468.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 16.920526 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.9205 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 1.675737 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.67574 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -16.781632 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.7816 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 20.150833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.1508 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -0.057944 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.579444E-01 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -19.469444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.4694 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 19.690125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.6901 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -4.797750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.79775 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -16.557125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.5571 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = 22.635000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.6350 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = -6.938571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.93857 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1677 SHOW: average of selected elements = -15.356857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.3569 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 21.707875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.7079 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -9.219250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.21925 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -17.702375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.7024 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 22.346278 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.3463 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -10.070722 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.0707 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -23.157778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.1578 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 19.004000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.0040 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -7.340625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.34063 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -23.296750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.2968 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 17.301273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.3013 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -10.422636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.4226 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -26.041909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.0419 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 14.743818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.7438 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -7.847727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.84773 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -27.627636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.6276 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 13.516500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.5165 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -3.780600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.78060 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -26.993200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.9932 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 9.672300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.67230 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -3.084400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.08440 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -27.176300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.1763 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 10.299636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.2996 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 1.477909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.47791 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -28.701545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.7015 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 5.931455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.93145 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 2.623909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.62391 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -28.180818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.1808 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 5.287500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.28750 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 6.483800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.48380 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -31.409500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.4095 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 3.284000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.28400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 10.737789 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.7378 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -33.065789 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.0658 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 2.638000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.63800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 6.632111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.63211 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -35.500556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -35.5006 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 1.399000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.39900 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 3.440000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.44000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -34.528800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -34.5288 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 3.717286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.71729 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 0.733143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.733143 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -37.816643 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -37.8166 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = 5.166000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.16600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -1.380667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.38067 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1677 SHOW: average of selected elements = -34.538778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -34.5388 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 8.755545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.75555 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 1.136182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.13618 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = -34.389773 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -34.3898 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 11.143091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1431 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -4.999727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.99973 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -33.486000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.4860 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 14.327800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.3278 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -2.653600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.65360 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -31.286800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.2868 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 17.904929 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.9049 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -7.015429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.01543 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -32.087643 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.0876 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 19.808800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.8088 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -3.975500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.97550 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -27.051300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.0513 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 23.212273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.2123 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -6.063091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.06309 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -29.461455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.4615 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 25.601182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.6012 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -5.223273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.22327 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -25.050091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.0501 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 30.585143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.5851 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -4.854143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.85414 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -29.926429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.9264 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 31.930600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.9306 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -3.370000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.37000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -25.194200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.1942 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 32.238818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.2388 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -0.225727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.225727 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -22.112273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.1123 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 28.948364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.9484 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 2.415000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.41500 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -25.272091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.2721 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 25.342000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.3420 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 0.353000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.353000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -25.530900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.5309 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 25.587778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.5878 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 2.431167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.43117 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -30.426444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.4264 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 20.365727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.3657 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 0.013273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.132727E-01 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -30.595364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.5954 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 21.420182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.4202 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -2.580364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.58036 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -34.294455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -34.2945 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 18.672100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.6721 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -3.470400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.47040 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -36.794600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.7946 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1058.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 15.397800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.3978 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -1.043400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.04340 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -36.100000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.1000 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 16.637545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.6375 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = 4.580864 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.58086 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1677 SHOW: average of selected elements = -33.606273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.6063 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 17.193455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.1935 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 1.508909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.50891 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -38.669091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -38.6691 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 12.629900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.6299 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 1.041600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.04160 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -38.867400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -38.8674 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 12.070222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.0702 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 5.169111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.16911 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -33.723667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.7237 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 14.745300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.7453 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 6.547600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.54760 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -36.827800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.8278 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 13.959000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.9590 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 6.578545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.57855 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -41.177818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -41.1778 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 8.925700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.92570 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 6.311500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.31150 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -38.258800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -38.2588 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 9.669900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.66990 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 9.361000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.36100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -36.066500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.0665 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 12.816300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.8163 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 11.417300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.4173 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -39.369500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -39.3695 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 14.502091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.5021 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 10.885091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.8851 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -35.247727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -35.2477 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 15.916455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.9165 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 15.178182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.1782 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -38.267000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -38.2670 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 18.844000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.8440 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 17.393200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.3932 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -37.709500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -37.7095 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 16.119600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.1196 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 19.057000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.0570 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -34.661600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -34.6616 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.831455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.8315 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 16.985455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.9855 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -35.074455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -35.0745 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 14.245263 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.2453 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 18.610105 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.6101 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -29.672105 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.6721 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 14.125909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.1259 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.386636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.3866 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -28.395273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.3953 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 10.741636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.7416 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.629909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.6299 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -24.989273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.9893 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 13.365222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.3652 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 7.473167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.47317 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -24.523333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.5233 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 8.968909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.96891 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 7.100727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.10073 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -20.907273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.9073 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 12.506947 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.5069 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 5.475105 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.47511 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -15.228684 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.2287 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 9.573700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.57370 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 3.401900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.40190 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -14.513700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.5137 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 5.812214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.81221 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 4.267714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.26771 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -16.096357 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.0964 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 6.857800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.85780 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -1.220200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.22020 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -17.750900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.7509 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = 9.826714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.82671 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -4.423429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.42343 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1677 SHOW: average of selected elements = -20.511500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.5115 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 7.622818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.62282 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -0.117364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.117364 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -22.834000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.8340 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 11.658222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.6582 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = 2.372611 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.37261 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1677 SHOW: average of selected elements = -23.355833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.3558 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 5.228474 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.22847 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 7.288158 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.28816 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -25.949105 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.9491 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 8.668300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.66830 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 8.123900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.12390 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -28.504100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.5041 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 6.628455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.62845 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 12.101545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.1015 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -28.309273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.3093 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 7.891364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.89136 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = 13.612818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.6128 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1677 SHOW: average of selected elements = -32.333636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.3336 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 8.219684 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.21968 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = 18.113053 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.1131 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1677 SHOW: average of selected elements = -29.562105 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.5621 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 5.949400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.94940 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = 20.462000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.4620 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1677 SHOW: average of selected elements = -33.764000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.7640 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1677 SHOW: average of selected elements = 6.805267 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.80527 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1677 SHOW: average of selected elements = 21.221667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.2217 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1677 SHOW: average of selected elements = -38.954933 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -38.9549 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 2.041900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.04190 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 19.702700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.7027 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -36.669900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.6699 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 1.724500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.72450 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = 16.739900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.7399 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1677 SHOW: average of selected elements = -40.463500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -40.4635 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -1.687625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.68763 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = 14.922625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.9226 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1677 SHOW: average of selected elements = -40.181250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -40.1813 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1677 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) CNSsolve> evaluate ($ave_x=$result) CNSsolve> show ave(y) (byres(id $id) and known) CNSsolve> evaluate ($ave_y=$result) CNSsolve> show ave(z) (byres(id $id) and known) CNSsolve> evaluate ($ave_z=$result) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) CNSsolve> do (y=$ave_y) (byres(id $id) and store1) CNSsolve> do (z=$ave_z) (byres(id $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> evaluate ($bath=300.0) EVALUATE: symbol $BATH set to 300.000 (real) CNSsolve> evaluate ($nstep=500) EVALUATE: symbol $NSTEP set to 500.000 (real) CNSsolve> evaluate ($timestep=0.0005) EVALUATE: symbol $TIMESTEP set to 0.500000E-03 (real) CNSsolve> CNSsolve> do (refy=mass) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 830 atoms have been selected out of 1677 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 830 atoms have been selected out of 1677 SELRPN: 1677 atoms have been selected out of 1677 IGROup> end CNSsolve> CNSsolve> {- turn on initial energy terms -} CNSsolve> flags exclude * include bond angle vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2490 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 830 exclusions and 0 interactions(1-4) %atoms " -9 -PHE -HD2 " and " -9 -PHE -HZ " only 0.10 A apart %atoms " -11 -LYS -HA " and " -11 -LYS -HZ1 " only 0.05 A apart %atoms " -22 -LEU -HD11" and " -22 -LEU -HD22" only 0.06 A apart %atoms " -28 -PHE -HE1 " and " -28 -PHE -HE2 " only 0.09 A apart %atoms " -48 -ARG -HD2 " and " -48 -ARG -HH11" only 0.09 A apart %atoms " -51 -THR -CA " and " -51 -THR -HG21" only 0.02 A apart %atoms " -55 -LYS -HD1 " and " -55 -LYS -HE1 " only 0.08 A apart %atoms " -68 -GLU -HN " and " -68 -GLU -HG2 " only 0.07 A apart %atoms " -85 -ILE -HG11" and " -85 -ILE -HG23" only 0.07 A apart %atoms " -88 -ARG -HH12" and " -88 -ARG -HH22" only 0.07 A apart %atoms " -93 -TYR -HD2 " and " -93 -TYR -HE1 " only 0.07 A apart %atoms " -94 -VAL -HN " and " -94 -VAL -HG21" only 0.07 A apart NBONDS: found 104056 intra-atom interactions NBONDS: found 12 nonbonded violations %atoms " -21 -SER -HB1 " and " -21 -SER -HG " only 0.10 A apart %atoms " -38 -ILE -HG11" and " -38 -ILE -HD12" only 0.09 A apart %atoms " -55 -LYS -CB " and " -55 -LYS -HE1 " only 0.07 A apart %atoms " -82 -LEU -HN " and " -82 -LEU -HA " only 0.08 A apart %atoms " -85 -ILE -HG11" and " -85 -ILE -HD13" only 0.08 A apart NBONDS: found 102480 intra-atom interactions NBONDS: found 5 nonbonded violations NBONDS: found 97919 intra-atom interactions NBONDS: found 95830 intra-atom interactions NBONDS: found 95282 intra-atom interactions --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =484451.870 grad(E)=671.913 E(BOND)=110953.580 E(ANGL)=222327.139 | | E(VDW )=151171.151 | ------------------------------------------------------------------------------- NBONDS: found 95842 intra-atom interactions NBONDS: found 96319 intra-atom interactions NBONDS: found 96120 intra-atom interactions NBONDS: found 96076 intra-atom interactions --------------- cycle= 20 ------ stepsize= -0.0002 ----------------------- | Etotal =162756.539 grad(E)=362.292 E(BOND)=31018.426 E(ANGL)=57802.696 | | E(VDW )=73935.418 | ------------------------------------------------------------------------------- NBONDS: found 96236 intra-atom interactions NBONDS: found 96194 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =130063.394 grad(E)=315.430 E(BOND)=22019.493 E(ANGL)=38782.918 | | E(VDW )=69260.983 | ------------------------------------------------------------------------------- NBONDS: found 96188 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =127814.132 grad(E)=310.183 E(BOND)=21071.467 E(ANGL)=37849.612 | | E(VDW )=68893.053 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =127401.283 grad(E)=309.778 E(BOND)=21167.180 E(ANGL)=37826.751 | | E(VDW )=68407.352 | ------------------------------------------------------------------------------- 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)=551142.194 E(kin)=768.346 temperature=310.562 | | Etotal =550373.849 grad(E)=753.269 E(BOND)=21167.180 E(ANGL)=37826.751 | | E(IMPR)=491379.917 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=349714.679 E(kin)=59739.010 temperature=24146.215 | | Etotal =289975.670 grad(E)=426.452 E(BOND)=38314.614 E(ANGL)=110650.471 | | E(IMPR)=141010.585 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.09674 4.80341 -27.86971 velocity [A/ps] : -0.19312 -0.48853 -0.65325 ang. mom. [amu A/ps] : 108560.12660 47746.77831 68120.86413 kin. ener. [Kcal/mol] : 13.93956 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2490 NBONDS: found 96348 intra-atom interactions NBONDS: found 96006 intra-atom interactions NBONDS: found 96277 intra-atom interactions NBONDS: found 96160 intra-atom interactions NBONDS: found 96096 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =253362.703 grad(E)=383.341 E(BOND)=39071.183 E(ANGL)=65605.154 | | E(IMPR)=105086.835 E(VDW )=43599.530 | ------------------------------------------------------------------------------- NBONDS: found 96274 intra-atom interactions NBONDS: found 96302 intra-atom interactions NBONDS: found 96321 intra-atom interactions NBONDS: found 96333 intra-atom interactions NBONDS: found 96253 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =166470.883 grad(E)=271.719 E(BOND)=21744.084 E(ANGL)=29467.916 | | E(IMPR)=71731.945 E(VDW )=43526.937 | ------------------------------------------------------------------------------- NBONDS: found 96272 intra-atom interactions NBONDS: found 96300 intra-atom interactions NBONDS: found 96270 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =141465.024 grad(E)=268.771 E(BOND)=22273.633 E(ANGL)=21121.503 | | E(IMPR)=56527.419 E(VDW )=41542.470 | ------------------------------------------------------------------------------- NBONDS: found 96257 intra-atom interactions NBONDS: found 96302 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =128143.799 grad(E)=259.783 E(BOND)=18755.263 E(ANGL)=17377.430 | | E(IMPR)=50756.595 E(VDW )=41254.510 | ------------------------------------------------------------------------------- NBONDS: found 96302 intra-atom interactions NBONDS: found 96312 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0005 ----------------------- | Etotal =121541.120 grad(E)=257.488 E(BOND)=18418.427 E(ANGL)=16523.160 | | E(IMPR)=45499.630 E(VDW )=41099.903 | ------------------------------------------------------------------------------- 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)=122300.755 E(kin)=759.635 temperature=307.041 | | Etotal =121541.120 grad(E)=257.488 E(BOND)=18418.427 E(ANGL)=16523.160 | | E(IMPR)=45499.630 E(VDW )=41099.903 | ------------------------------------------------------------------------------- NBONDS: found 96308 intra-atom interactions NBONDS: found 96300 intra-atom interactions NBONDS: found 96285 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=119136.960 E(kin)=2789.495 temperature=1127.500 | | Etotal =116347.465 grad(E)=257.640 E(BOND)=18634.079 E(ANGL)=14712.309 | | E(IMPR)=42214.402 E(VDW )=40786.676 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.10683 4.79458 -27.87011 velocity [A/ps] : 0.10230 0.16893 -0.27813 ang. mom. [amu A/ps] : 16747.91414 -17435.08989 18589.42407 kin. ener. [Kcal/mol] : 2.30826 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 94400 intra-atom interactions NBONDS: found 94977 intra-atom interactions NBONDS: found 94925 intra-atom interactions NBONDS: found 94979 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =43700.697 grad(E)=87.436 E(BOND)=2576.363 E(ANGL)=12984.764 | | E(IMPR)=28138.094 E(VDW )=1.476 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =43621.050 grad(E)=86.835 E(BOND)=2553.250 E(ANGL)=12946.657 | | E(IMPR)=28119.669 E(VDW )=1.475 | ------------------------------------------------------------------------------- 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)=44364.765 E(kin)=743.757 temperature=300.623 | | Etotal =43621.008 grad(E)=86.835 E(BOND)=2553.238 E(ANGL)=12946.637 | | E(IMPR)=28119.659 E(VDW )=1.475 | ------------------------------------------------------------------------------- NBONDS: found 94967 intra-atom interactions NBONDS: found 94944 intra-atom interactions NBONDS: found 94906 intra-atom interactions NBONDS: found 95037 intra-atom interactions NBONDS: found 94931 intra-atom interactions NBONDS: found 94961 intra-atom interactions NBONDS: found 94971 intra-atom interactions NBONDS: found 94945 intra-atom interactions NBONDS: found 94940 intra-atom interactions NBONDS: found 95030 intra-atom interactions NBONDS: found 95059 intra-atom interactions NBONDS: found 95066 intra-atom interactions NBONDS: found 95047 intra-atom interactions NBONDS: found 94959 intra-atom interactions NBONDS: found 94908 intra-atom interactions NBONDS: found 94917 intra-atom interactions NBONDS: found 94891 intra-atom interactions NBONDS: found 94921 intra-atom interactions NBONDS: found 94955 intra-atom interactions NBONDS: found 94987 intra-atom interactions NBONDS: found 95005 intra-atom interactions NBONDS: found 94974 intra-atom interactions NBONDS: found 94945 intra-atom interactions NBONDS: found 94935 intra-atom interactions NBONDS: found 94949 intra-atom interactions NBONDS: found 94933 intra-atom interactions NBONDS: found 94957 intra-atom interactions NBONDS: found 94950 intra-atom interactions NBONDS: found 94938 intra-atom interactions NBONDS: found 94947 intra-atom interactions NBONDS: found 94958 intra-atom interactions NBONDS: found 94949 intra-atom interactions NBONDS: found 94928 intra-atom interactions NBONDS: found 94939 intra-atom interactions NBONDS: found 94939 intra-atom interactions NBONDS: found 94944 intra-atom interactions NBONDS: found 94975 intra-atom interactions NBONDS: found 95033 intra-atom interactions NBONDS: found 95014 intra-atom interactions NBONDS: found 94997 intra-atom interactions NBONDS: found 94962 intra-atom interactions NBONDS: found 94933 intra-atom interactions NBONDS: found 94942 intra-atom interactions NBONDS: found 94937 intra-atom interactions NBONDS: found 94949 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=9967.955 E(kin)=2176.687 temperature=879.806 | | Etotal =7791.268 grad(E)=115.709 E(BOND)=2077.793 E(ANGL)=3104.673 | | E(IMPR)=2590.330 E(VDW )=18.472 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 15.10146 4.80305 -27.87012 velocity [A/ps] : 0.00515 -0.02623 0.36613 ang. mom. [amu A/ps] : 22166.15465 -64640.43227 12053.85680 kin. ener. [Kcal/mol] : 2.67336 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 94960 intra-atom interactions NBONDS: found 94963 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =3723.154 grad(E)=69.939 E(BOND)=5.338 E(ANGL)=1598.407 | | E(DIHE)=78.675 E(IMPR)=1950.701 E(VDW )=90.032 | ------------------------------------------------------------------------------- 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)=4448.669 E(kin)=725.515 temperature=293.250 | | Etotal =3723.154 grad(E)=69.939 E(BOND)=5.338 E(ANGL)=1598.407 | | E(DIHE)=78.675 E(IMPR)=1950.701 E(VDW )=90.032 | ------------------------------------------------------------------------------- NBONDS: found 94985 intra-atom interactions NBONDS: found 94990 intra-atom interactions NBONDS: found 94978 intra-atom interactions NBONDS: found 94964 intra-atom interactions NBONDS: found 94951 intra-atom interactions NBONDS: found 94958 intra-atom interactions NBONDS: found 94952 intra-atom interactions NBONDS: found 94940 intra-atom interactions NBONDS: found 94899 intra-atom interactions NBONDS: found 94867 intra-atom interactions NBONDS: found 94877 intra-atom interactions NBONDS: found 94908 intra-atom interactions NBONDS: found 94935 intra-atom interactions NBONDS: found 94941 intra-atom interactions NBONDS: found 94951 intra-atom interactions NBONDS: found 94966 intra-atom interactions NBONDS: found 94972 intra-atom interactions NBONDS: found 94969 intra-atom interactions NBONDS: found 94959 intra-atom interactions NBONDS: found 94961 intra-atom interactions NBONDS: found 94958 intra-atom interactions NBONDS: found 94972 intra-atom interactions NBONDS: found 94934 intra-atom interactions NBONDS: found 94923 intra-atom interactions NBONDS: found 94953 intra-atom interactions NBONDS: found 94955 intra-atom interactions NBONDS: found 94999 intra-atom interactions NBONDS: found 94990 intra-atom interactions NBONDS: found 95006 intra-atom interactions NBONDS: found 94985 intra-atom interactions NBONDS: found 94957 intra-atom interactions NBONDS: found 94950 intra-atom interactions NBONDS: found 94957 intra-atom interactions NBONDS: found 94953 intra-atom interactions NBONDS: found 94918 intra-atom interactions NBONDS: found 94877 intra-atom interactions NBONDS: found 94853 intra-atom interactions NBONDS: found 94864 intra-atom interactions NBONDS: found 94866 intra-atom interactions NBONDS: found 94898 intra-atom interactions NBONDS: found 94929 intra-atom interactions NBONDS: found 94971 intra-atom interactions NBONDS: found 94987 intra-atom interactions NBONDS: found 94980 intra-atom interactions NBONDS: found 94966 intra-atom interactions NBONDS: found 94970 intra-atom interactions NBONDS: found 94951 intra-atom interactions NBONDS: found 94966 intra-atom interactions NBONDS: found 94960 intra-atom interactions NBONDS: found 94955 intra-atom interactions NBONDS: found 94940 intra-atom interactions NBONDS: found 94936 intra-atom interactions NBONDS: found 94946 intra-atom interactions NBONDS: found 94961 intra-atom interactions NBONDS: found 94965 intra-atom interactions NBONDS: found 95002 intra-atom interactions NBONDS: found 95007 intra-atom interactions NBONDS: found 95024 intra-atom interactions NBONDS: found 95015 intra-atom interactions NBONDS: found 94961 intra-atom interactions NBONDS: found 94961 intra-atom interactions NBONDS: found 94943 intra-atom interactions NBONDS: found 94939 intra-atom interactions NBONDS: found 94926 intra-atom interactions NBONDS: found 94930 intra-atom interactions NBONDS: found 94933 intra-atom interactions NBONDS: found 94919 intra-atom interactions NBONDS: found 94922 intra-atom interactions NBONDS: found 94943 intra-atom interactions NBONDS: found 94950 intra-atom interactions NBONDS: found 94984 intra-atom interactions NBONDS: found 94983 intra-atom interactions NBONDS: found 95009 intra-atom interactions NBONDS: found 95025 intra-atom interactions NBONDS: found 95024 intra-atom interactions NBONDS: found 95021 intra-atom interactions NBONDS: found 95013 intra-atom interactions NBONDS: found 95003 intra-atom interactions NBONDS: found 94964 intra-atom interactions NBONDS: found 94914 intra-atom interactions NBONDS: found 94853 intra-atom interactions NBONDS: found 94818 intra-atom interactions NBONDS: found 94821 intra-atom interactions NBONDS: found 94834 intra-atom interactions NBONDS: found 94849 intra-atom interactions NBONDS: found 94891 intra-atom interactions NBONDS: found 94934 intra-atom interactions NBONDS: found 94965 intra-atom interactions NBONDS: found 94983 intra-atom interactions NBONDS: found 95016 intra-atom interactions NBONDS: found 95018 intra-atom interactions NBONDS: found 95000 intra-atom interactions NBONDS: found 94960 intra-atom interactions NBONDS: found 94939 intra-atom interactions NBONDS: found 94894 intra-atom interactions NBONDS: found 94853 intra-atom interactions NBONDS: found 94814 intra-atom interactions NBONDS: found 94817 intra-atom interactions NBONDS: found 94825 intra-atom interactions NBONDS: found 94843 intra-atom interactions NBONDS: found 94865 intra-atom interactions NBONDS: found 94915 intra-atom interactions NBONDS: found 94957 intra-atom interactions NBONDS: found 94994 intra-atom interactions NBONDS: found 95027 intra-atom interactions NBONDS: found 95045 intra-atom interactions NBONDS: found 95031 intra-atom interactions NBONDS: found 95026 intra-atom interactions NBONDS: found 95007 intra-atom interactions NBONDS: found 94954 intra-atom interactions NBONDS: found 94912 intra-atom interactions NBONDS: found 94881 intra-atom interactions NBONDS: found 94851 intra-atom interactions NBONDS: found 94846 intra-atom interactions NBONDS: found 94859 intra-atom interactions NBONDS: found 94875 intra-atom interactions NBONDS: found 94889 intra-atom interactions NBONDS: found 94907 intra-atom interactions NBONDS: found 94944 intra-atom interactions NBONDS: found 94980 intra-atom interactions NBONDS: found 95002 intra-atom interactions NBONDS: found 94990 intra-atom interactions NBONDS: found 94994 intra-atom interactions NBONDS: found 94987 intra-atom interactions NBONDS: found 94982 intra-atom interactions NBONDS: found 94956 intra-atom interactions NBONDS: found 94926 intra-atom interactions NBONDS: found 94906 intra-atom interactions NBONDS: found 94871 intra-atom interactions NBONDS: found 94861 intra-atom interactions NBONDS: found 94874 intra-atom interactions NBONDS: found 94886 intra-atom interactions NBONDS: found 94892 intra-atom interactions NBONDS: found 94926 intra-atom interactions NBONDS: found 94925 intra-atom interactions NBONDS: found 94946 intra-atom interactions NBONDS: found 94980 intra-atom interactions NBONDS: found 94997 intra-atom interactions NBONDS: found 94988 intra-atom interactions NBONDS: found 94981 intra-atom interactions NBONDS: found 94948 intra-atom interactions NBONDS: found 94927 intra-atom interactions NBONDS: found 94908 intra-atom interactions NBONDS: found 94913 intra-atom interactions NBONDS: found 94917 intra-atom interactions NBONDS: found 94923 intra-atom interactions NBONDS: found 94923 intra-atom interactions NBONDS: found 94931 intra-atom interactions NBONDS: found 94940 intra-atom interactions %atoms " -48 -ARG -HG1 " and " -48 -ARG -HE " only 0.08 A apart NBONDS: found 94961 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 94976 intra-atom interactions NBONDS: found 94970 intra-atom interactions NBONDS: found 94969 intra-atom interactions NBONDS: found 94967 intra-atom interactions NBONDS: found 94969 intra-atom interactions NBONDS: found 94985 intra-atom interactions NBONDS: found 94977 intra-atom interactions NBONDS: found 94978 intra-atom interactions NBONDS: found 94968 intra-atom interactions NBONDS: found 94974 intra-atom interactions NBONDS: found 94976 intra-atom interactions NBONDS: found 94951 intra-atom interactions NBONDS: found 94936 intra-atom interactions NBONDS: found 94944 intra-atom interactions NBONDS: found 94950 intra-atom interactions NBONDS: found 94958 intra-atom interactions NBONDS: found 94961 intra-atom interactions NBONDS: found 94960 intra-atom interactions NBONDS: found 94951 intra-atom interactions NBONDS: found 94948 intra-atom interactions NBONDS: found 94948 intra-atom interactions NBONDS: found 94958 intra-atom interactions NBONDS: found 94956 intra-atom interactions NBONDS: found 94949 intra-atom interactions NBONDS: found 94947 intra-atom interactions NBONDS: found 94940 intra-atom interactions NBONDS: found 94943 intra-atom interactions NBONDS: found 94954 intra-atom interactions NBONDS: found 94957 intra-atom interactions NBONDS: found 94980 intra-atom interactions NBONDS: found 94984 intra-atom interactions NBONDS: found 94994 intra-atom interactions NBONDS: found 94971 intra-atom interactions NBONDS: found 94936 intra-atom interactions NBONDS: found 94922 intra-atom interactions NBONDS: found 94950 intra-atom interactions NBONDS: found 95032 intra-atom interactions NBONDS: found 95081 intra-atom interactions NBONDS: found 95086 intra-atom interactions NBONDS: found 95025 intra-atom interactions NBONDS: found 94994 intra-atom interactions NBONDS: found 94981 intra-atom interactions NBONDS: found 94975 intra-atom interactions NBONDS: found 94971 intra-atom interactions NBONDS: found 94986 intra-atom interactions NBONDS: found 94989 intra-atom interactions NBONDS: found 94996 intra-atom interactions NBONDS: found 94974 intra-atom interactions NBONDS: found 94951 intra-atom interactions NBONDS: found 94943 intra-atom interactions NBONDS: found 94946 intra-atom interactions NBONDS: found 94973 intra-atom interactions NBONDS: found 94999 intra-atom interactions NBONDS: found 94999 intra-atom interactions NBONDS: found 94993 intra-atom interactions NBONDS: found 94978 intra-atom interactions NBONDS: found 94966 intra-atom interactions NBONDS: found 94959 intra-atom interactions NBONDS: found 94967 intra-atom interactions NBONDS: found 94947 intra-atom interactions NBONDS: found 94932 intra-atom interactions NBONDS: found 94931 intra-atom interactions NBONDS: found 94950 intra-atom interactions NBONDS: found 94966 intra-atom interactions NBONDS: found 94989 intra-atom interactions NBONDS: found 95005 intra-atom interactions NBONDS: found 95006 intra-atom interactions NBONDS: found 95008 intra-atom interactions NBONDS: found 95011 intra-atom interactions NBONDS: found 95002 intra-atom interactions NBONDS: found 94994 intra-atom interactions NBONDS: found 94978 intra-atom interactions NBONDS: found 94978 intra-atom interactions NBONDS: found 94962 intra-atom interactions NBONDS: found 94961 intra-atom interactions NBONDS: found 94971 intra-atom interactions NBONDS: found 94990 intra-atom interactions NBONDS: found 95005 intra-atom interactions NBONDS: found 95009 intra-atom interactions NBONDS: found 94998 intra-atom interactions NBONDS: found 94971 intra-atom interactions NBONDS: found 94954 intra-atom interactions NBONDS: found 94943 intra-atom interactions NBONDS: found 94933 intra-atom interactions NBONDS: found 94924 intra-atom interactions NBONDS: found 94920 intra-atom interactions NBONDS: found 94930 intra-atom interactions NBONDS: found 94943 intra-atom interactions NBONDS: found 94947 intra-atom interactions NBONDS: found 94973 intra-atom interactions NBONDS: found 94986 intra-atom interactions NBONDS: found 95015 intra-atom interactions NBONDS: found 95035 intra-atom interactions NBONDS: found 95053 intra-atom interactions NBONDS: found 95064 intra-atom interactions NBONDS: found 95061 intra-atom interactions NBONDS: found 95042 intra-atom interactions NBONDS: found 95016 intra-atom interactions NBONDS: found 94997 intra-atom interactions NBONDS: found 94979 intra-atom interactions NBONDS: found 94958 intra-atom interactions NBONDS: found 94950 intra-atom interactions NBONDS: found 94960 intra-atom interactions NBONDS: found 94971 intra-atom interactions NBONDS: found 94980 intra-atom interactions NBONDS: found 95005 intra-atom interactions NBONDS: found 95032 intra-atom interactions NBONDS: found 95029 intra-atom interactions NBONDS: found 95030 intra-atom interactions NBONDS: found 95024 intra-atom interactions NBONDS: found 95024 intra-atom interactions NBONDS: found 95018 intra-atom interactions NBONDS: found 94993 intra-atom interactions NBONDS: found 94961 intra-atom interactions NBONDS: found 94948 intra-atom interactions NBONDS: found 94937 intra-atom interactions NBONDS: found 94928 intra-atom interactions NBONDS: found 94934 intra-atom interactions NBONDS: found 94930 intra-atom interactions NBONDS: found 94940 intra-atom interactions NBONDS: found 94955 intra-atom interactions NBONDS: found 94951 intra-atom interactions NBONDS: found 94956 intra-atom interactions NBONDS: found 94964 intra-atom interactions NBONDS: found 94969 intra-atom interactions NBONDS: found 94985 intra-atom interactions NBONDS: found 94992 intra-atom interactions NBONDS: found 94998 intra-atom interactions NBONDS: found 94983 intra-atom interactions NBONDS: found 94971 intra-atom interactions NBONDS: found 94963 intra-atom interactions NBONDS: found 94960 intra-atom interactions NBONDS: found 94992 intra-atom interactions NBONDS: found 94991 intra-atom interactions NBONDS: found 94996 intra-atom interactions NBONDS: found 94991 intra-atom interactions NBONDS: found 94984 intra-atom interactions NBONDS: found 94973 intra-atom interactions NBONDS: found 94990 intra-atom interactions NBONDS: found 95018 intra-atom interactions NBONDS: found 95024 intra-atom interactions NBONDS: found 95027 intra-atom interactions NBONDS: found 95029 intra-atom interactions NBONDS: found 95018 intra-atom interactions NBONDS: found 94988 intra-atom interactions NBONDS: found 94971 intra-atom interactions NBONDS: found 94942 intra-atom interactions NBONDS: found 94953 intra-atom interactions NBONDS: found 94970 intra-atom interactions NBONDS: found 94983 intra-atom interactions NBONDS: found 95012 intra-atom interactions NBONDS: found 95024 intra-atom interactions NBONDS: found 95031 intra-atom interactions NBONDS: found 95010 intra-atom interactions NBONDS: found 94990 intra-atom interactions NBONDS: found 94966 intra-atom interactions NBONDS: found 94942 intra-atom interactions NBONDS: found 94935 intra-atom interactions NBONDS: found 94926 intra-atom interactions NBONDS: found 94948 intra-atom interactions NBONDS: found 94953 intra-atom interactions NBONDS: found 94954 intra-atom interactions NBONDS: found 94962 intra-atom interactions NBONDS: found 94976 intra-atom interactions NBONDS: found 94994 intra-atom interactions NBONDS: found 94987 intra-atom interactions NBONDS: found 94982 intra-atom interactions NBONDS: found 94977 intra-atom interactions NBONDS: found 94971 intra-atom interactions NBONDS: found 94965 intra-atom interactions NBONDS: found 94954 intra-atom interactions NBONDS: found 94945 intra-atom interactions NBONDS: found 94966 intra-atom interactions NBONDS: found 94996 intra-atom interactions NBONDS: found 95014 intra-atom interactions NBONDS: found 95013 intra-atom interactions NBONDS: found 95000 intra-atom interactions NBONDS: found 94995 intra-atom interactions NBONDS: found 94981 intra-atom interactions NBONDS: found 94994 intra-atom interactions NBONDS: found 95018 intra-atom interactions NBONDS: found 95035 intra-atom interactions NBONDS: found 95019 intra-atom interactions NBONDS: found 95019 intra-atom interactions NBONDS: found 94997 intra-atom interactions NBONDS: found 94969 intra-atom interactions NBONDS: found 94950 intra-atom interactions NBONDS: found 94935 intra-atom interactions NBONDS: found 94923 intra-atom interactions NBONDS: found 94944 intra-atom interactions NBONDS: found 94939 intra-atom interactions NBONDS: found 94947 intra-atom interactions NBONDS: found 94969 intra-atom interactions NBONDS: found 94982 intra-atom interactions NBONDS: found 95015 intra-atom interactions NBONDS: found 95036 intra-atom interactions NBONDS: found 95053 intra-atom interactions NBONDS: found 95035 intra-atom interactions NBONDS: found 95025 intra-atom interactions NBONDS: found 95024 intra-atom interactions NBONDS: found 95013 intra-atom interactions NBONDS: found 94999 intra-atom interactions NBONDS: found 94987 intra-atom interactions NBONDS: found 94971 intra-atom interactions NBONDS: found 94939 intra-atom interactions NBONDS: found 94932 intra-atom interactions NBONDS: found 94943 intra-atom interactions NBONDS: found 94961 intra-atom interactions NBONDS: found 95014 intra-atom interactions NBONDS: found 95032 intra-atom interactions NBONDS: found 95047 intra-atom interactions NBONDS: found 95049 intra-atom interactions NBONDS: found 95044 intra-atom interactions NBONDS: found 95042 intra-atom interactions NBONDS: found 95025 intra-atom interactions NBONDS: found 94986 intra-atom interactions NBONDS: found 94941 intra-atom interactions NBONDS: found 94922 intra-atom interactions NBONDS: found 94924 intra-atom interactions NBONDS: found 94930 intra-atom interactions NBONDS: found 94939 intra-atom interactions NBONDS: found 94971 intra-atom interactions NBONDS: found 95005 intra-atom interactions NBONDS: found 95030 intra-atom interactions NBONDS: found 95013 intra-atom interactions NBONDS: found 95005 intra-atom interactions NBONDS: found 94990 intra-atom interactions NBONDS: found 94958 intra-atom interactions NBONDS: found 94947 intra-atom interactions NBONDS: found 94930 intra-atom interactions NBONDS: found 94915 intra-atom interactions NBONDS: found 94896 intra-atom interactions NBONDS: found 94897 intra-atom interactions NBONDS: found 94901 intra-atom interactions NBONDS: found 94936 intra-atom interactions NBONDS: found 94957 intra-atom interactions NBONDS: found 94992 intra-atom interactions NBONDS: found 95002 intra-atom interactions NBONDS: found 94992 intra-atom interactions NBONDS: found 94990 intra-atom interactions NBONDS: found 94967 intra-atom interactions NBONDS: found 94975 intra-atom interactions NBONDS: found 94982 intra-atom interactions NBONDS: found 94984 intra-atom interactions NBONDS: found 94958 intra-atom interactions NBONDS: found 94914 intra-atom interactions NBONDS: found 94897 intra-atom interactions NBONDS: found 94891 intra-atom interactions NBONDS: found 94890 intra-atom interactions NBONDS: found 94912 intra-atom interactions NBONDS: found 94937 intra-atom interactions NBONDS: found 94943 intra-atom interactions NBONDS: found 94938 intra-atom interactions NBONDS: found 94953 intra-atom interactions NBONDS: found 94971 intra-atom interactions NBONDS: found 94981 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=34222.043 E(kin)=13011.003 temperature=5258.983 | | Etotal =21211.041 grad(E)=233.032 E(BOND)=14129.453 E(ANGL)=3246.115 | | E(DIHE)=10.849 E(IMPR)=3687.698 E(VDW )=136.926 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.49800 5.14022 -28.38364 velocity [A/ps] : -0.02648 0.65450 -2.10279 ang. mom. [amu A/ps] : -22919.32659 -13337.62199 -20369.41054 kin. ener. [Kcal/mol] : 5.02368 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 94983 intra-atom interactions NBONDS: found 94977 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =5024.554 grad(E)=84.534 E(BOND)=809.489 E(ANGL)=2042.159 | | E(DIHE)=10.847 E(IMPR)=2087.998 E(VDW )=74.061 | ------------------------------------------------------------------------------- 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 ) 1.830 0.980 0.850 722.153 1000.000 ( 53 NE | 53 HE ) 1.232 0.980 0.252 63.477 1000.000 ( 57 NE | 57 HE ) 1.046 0.980 0.066 4.344 1000.000 ( 88 NE | 88 HE ) 1.048 0.980 0.068 4.585 1000.000 ( 90 NE | 90 HE ) 1.095 0.980 0.115 13.220 1000.000 Number of violations greater 0.020: 5 RMS deviation= 0.031 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 48 CD | 48 NE | 48 HE ) 66.077 118.099 -52.021 412.183 500.000 ( 48 HE | 48 NE | 48 CZ ) 126.441 119.249 7.192 7.878 500.000 ( 53 CD | 53 NE | 53 HE ) 73.052 118.099 -45.046 309.059 500.000 ( 57 CD | 57 NE | 57 HE ) 66.600 118.099 -51.498 403.934 500.000 ( 57 HE | 57 NE | 57 CZ ) 154.892 119.249 35.643 193.500 500.000 ( 88 CD | 88 NE | 88 HE ) 71.161 118.099 -46.938 335.556 500.000 ( 88 HE | 88 NE | 88 CZ ) 151.702 119.249 32.453 160.413 500.000 ( 90 CD | 90 NE | 90 HE ) 97.474 118.099 -20.625 64.790 500.000 ( 90 HE | 90 NE | 90 CZ ) 138.300 119.249 19.052 55.282 500.000 Number of violations greater 5.000: 9 RMS deviation= 2.664 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_11_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 1103596 current use = 0 bytes HEAP: maximum overhead = 944 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 1103596 bytes Maximum dynamic memory overhead: 944 bytes Program started at: 23:42:11 on 26-Dec-04 Program stopped at: 23:42:36 on 26-Dec-04 CPU time used: 24.6800 seconds ============================================================