============================================================ | | | 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: 01:19:54 on 11-Sep-04 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>define( DEFINE>{* selection of atoms other than hydrogens for which coordinates DEFINE> will be generated *} DEFINE>{* to generate coordinates for all unknown atoms use: (not(known)) *} DEFINE>{===>} atom_build=(not(known)); DEFINE>{============================= output files ================================} DEFINE> DEFINE>{* input coordinate file *} DEFINE>{===>} coordinate_infile="1xxx_20.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_20_cns.pdb"; DEFINE>) CNSsolve> CNSsolve> checkversion 1.1 Program version= 1.1 File version= 1.1 CNSsolve> CNSsolve> evaluate ($log_level=verbose) Assuming literal string "VERBOSE" EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string) CNSsolve> evaluate ($par_nonbonded="PROLSQ") EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string) CNSsolve> CNSsolve> !@generateProtonsJFD.inp CNSsolve> CNSsolve>{===========================================================================} CNSsolve>{ things below this line do not need to be changed } CNSsolve>{===========================================================================} CNSsolve> CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003 CNSsolve>remarks by jfd to include a fes residue CNSsolve> CNSsolve>!@generate_tmoc.inp CNSsolve> CNSsolve>topology reset end CNSsolve>structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000) -> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000) -> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000) -> NNB= 0(MAXNB= 40000) CNSsolve> CNSsolve>topology RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.pro opened. RTFRDR>remark file topallhdg.pro version 5.3 date 23-Sept-02 RTFRDR>remark for file parallhdg.pro version 5.3 date 13-Feb-02 or later RTFRDR>remark Geometric energy function parameters for distance geometry and RTFRDR>remark simulated annealing. RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris RTFRDR>remark This file contains modifications from M. Williams, UCL London RTFRDR>remark Last modification 16-Sept-02 RTFRDR> RTFRDR>set echo off message off end RTFRDR>end CNSsolve> CNSsolve>! no chain id. CNSsolve>segment name=" " SEGMENT> chain CHAIN> @TOPPAR:topallhdg5.3.pep CHAIN>REMARKS TOPH19.pep -MACRO for protein sequence CHAIN>SET ECHO=FALSE END CHAIN> sequence SEQUENCE> @1xxx.seq SEQUENCE>MET SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =CYS SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =TRP SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =TRP SEQUence-element (terminate with END) =CYS SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =CYS SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =TRP SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) = end SEGMNT: 124 residues were inserted into segment " " CHAIN> end SEGMENT>end Status of internal molecular topology database: -> NATOM= 1962(MAXA= 40000) NBOND= 1986(MAXB= 40000) -> NTHETA= 3608(MAXT= 80000) NGRP= 126(MAXGRP= 40000) -> NPHI= 3136(MAXP= 80000) NIMPHI= 1032(MAXIMP= 40000) -> NNB= 738(MAXNB= 40000) CNSsolve> CNSsolve>! removes the hydrogen on the cys-en CNSsolve>! and changes the atom type from SH1E to S. CNSsolve>patch DISU reference=1=( resid 50 ) PATCH> reference=2=( resid 53 ) PATCH> end Status of internal molecular topology database: -> NATOM= 1960(MAXA= 40000) NBOND= 1985(MAXB= 40000) -> NTHETA= 3608(MAXT= 80000) NGRP= 128(MAXGRP= 40000) -> NPHI= 3142(MAXP= 80000) NIMPHI= 1032(MAXIMP= 40000) -> NNB= 738(MAXNB= 40000) CNSsolve> CNSsolve>! turn peptide from trans to cis CNSsolve>patch CISP reference=nil=( resid 92 ) end Status of internal molecular topology database: -> NATOM= 1960(MAXA= 40000) NBOND= 1985(MAXB= 40000) -> NTHETA= 3608(MAXT= 80000) NGRP= 128(MAXGRP= 40000) -> NPHI= 3142(MAXP= 80000) NIMPHI= 1032(MAXIMP= 40000) -> NNB= 738(MAXNB= 40000) CNSsolve> CNSsolve>coor @&coordinate_infile COOR>HEADER Structures from CYANA 07-09-2004 COOR>REMARK model 20 COOR>ATOM 4277 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 GLY 1HA not found in molecular structure %READC-ERR: atom 2 GLY 2HA not found in molecular structure %READC-ERR: atom 2 GLY QA not found in molecular structure %READC-ERR: atom 3 HIS 2HB not found in molecular structure %READC-ERR: atom 3 HIS 3HB not found in molecular structure %READC-ERR: atom 3 HIS QB not found in molecular structure %READC-ERR: atom 4 HIS 2HB not found in molecular structure %READC-ERR: atom 4 HIS 3HB not found in molecular structure %READC-ERR: atom 4 HIS QB not found in molecular structure %READC-ERR: atom 5 HIS 2HB not found in molecular structure %READC-ERR: atom 5 HIS 3HB not found in molecular structure %READC-ERR: atom 5 HIS QB not found in molecular structure %READC-ERR: atom 6 HIS 2HB not found in molecular structure %READC-ERR: atom 6 HIS 3HB not found in molecular structure %READC-ERR: atom 6 HIS QB not found in molecular structure %READC-ERR: atom 7 HIS 2HB not found in molecular structure %READC-ERR: atom 7 HIS 3HB not found in molecular structure %READC-ERR: atom 7 HIS QB not found in molecular structure %READC-ERR: atom 8 HIS 2HB not found in molecular structure %READC-ERR: atom 8 HIS 3HB not found in molecular structure %READC-ERR: atom 8 HIS QB not found in molecular structure %READC-ERR: atom 9 LEU 2HB not found in molecular structure %READC-ERR: atom 9 LEU 3HB not found in molecular structure %READC-ERR: atom 9 LEU QB not found in molecular structure %READC-ERR: atom 9 LEU QD1 not found in molecular structure %READC-ERR: atom 9 LEU QD2 not found in molecular structure %READC-ERR: atom 9 LEU 1HD1 not found in molecular structure %READC-ERR: atom 9 LEU 2HD1 not found in molecular structure %READC-ERR: atom 9 LEU 3HD1 not found in molecular structure %READC-ERR: atom 9 LEU 1HD2 not found in molecular structure %READC-ERR: atom 9 LEU 2HD2 not found in molecular structure %READC-ERR: atom 9 LEU 3HD2 not found in molecular structure %READC-ERR: atom 9 LEU QQD not found in molecular structure %READC-ERR: atom 10 GLU 2HB not found in molecular structure %READC-ERR: atom 10 GLU 3HB not found in molecular structure %READC-ERR: atom 10 GLU QB not found in molecular structure %READC-ERR: atom 10 GLU 2HG not found in molecular structure %READC-ERR: atom 10 GLU 3HG not found in molecular structure %READC-ERR: atom 10 GLU QG not found in molecular structure %READC-ERR: atom 11 MET 2HB not found in molecular structure %READC-ERR: atom 11 MET 3HB not found in molecular structure %READC-ERR: atom 11 MET QB not found in molecular structure %READC-ERR: atom 11 MET 2HG not found in molecular structure %READC-ERR: atom 11 MET 3HG not found in molecular structure %READC-ERR: atom 11 MET QG not found in molecular structure %READC-ERR: atom 11 MET QE not found in molecular structure %READC-ERR: atom 11 MET 1HE not found in molecular structure %READC-ERR: atom 11 MET 2HE not found in molecular structure %READC-ERR: atom 11 MET 3HE not found in molecular structure %READC-ERR: atom 12 ALA QB not found in molecular structure %READC-ERR: atom 12 ALA 1HB not found in molecular structure %READC-ERR: atom 12 ALA 2HB not found in molecular structure %READC-ERR: atom 12 ALA 3HB not found in molecular structure %READC-ERR: atom 13 SER 2HB not found in molecular structure %READC-ERR: atom 13 SER 3HB not found in molecular structure %READC-ERR: atom 13 SER QB not found in molecular structure %READC-ERR: atom 14 GLU 2HB not found in molecular structure %READC-ERR: atom 14 GLU 3HB not found in molecular structure %READC-ERR: atom 14 GLU QB not found in molecular structure %READC-ERR: atom 14 GLU 2HG not found in molecular structure %READC-ERR: atom 14 GLU 3HG not found in molecular structure %READC-ERR: atom 14 GLU QG not found in molecular structure %READC-ERR: atom 15 GLU 2HB not found in molecular structure %READC-ERR: atom 15 GLU 3HB not found in molecular structure %READC-ERR: atom 15 GLU QB not found in molecular structure %READC-ERR: atom 15 GLU 2HG not found in molecular structure %READC-ERR: atom 15 GLU 3HG not found in molecular structure %READC-ERR: atom 15 GLU QG not found in molecular structure %READC-ERR: atom 16 GLY 1HA not found in molecular structure %READC-ERR: atom 16 GLY 2HA not found in molecular structure %READC-ERR: atom 16 GLY QA not found in molecular structure %READC-ERR: atom 17 GLN 2HB not found in molecular structure %READC-ERR: atom 17 GLN 3HB not found in molecular structure %READC-ERR: atom 17 GLN QB not found in molecular structure %READC-ERR: atom 17 GLN 2HG not found in molecular structure %READC-ERR: atom 17 GLN 3HG not found in molecular structure %READC-ERR: atom 17 GLN QG not found in molecular structure %READC-ERR: atom 17 GLN 1HE2 not found in molecular structure %READC-ERR: atom 17 GLN 2HE2 not found in molecular structure %READC-ERR: atom 17 GLN QE2 not found in molecular structure %READC-ERR: atom 18 VAL QG1 not found in molecular structure %READC-ERR: atom 18 VAL QG2 not found in molecular structure %READC-ERR: atom 18 VAL 1HG1 not found in molecular structure %READC-ERR: atom 18 VAL 2HG1 not found in molecular structure %READC-ERR: atom 18 VAL 3HG1 not found in molecular structure %READC-ERR: atom 18 VAL 1HG2 not found in molecular structure %READC-ERR: atom 18 VAL 2HG2 not found in molecular structure %READC-ERR: atom 18 VAL 3HG2 not found in molecular structure %READC-ERR: atom 18 VAL QQG not found in molecular structure %READC-ERR: atom 19 ILE QG2 not found in molecular structure %READC-ERR: atom 19 ILE 1HG2 not found in molecular structure %READC-ERR: atom 19 ILE 2HG2 not found in molecular structure %READC-ERR: atom 19 ILE 3HG2 not found in molecular structure %READC-ERR: atom 19 ILE 2HG1 not found in molecular structure %READC-ERR: atom 19 ILE 3HG1 not found in molecular structure %READC-ERR: atom 19 ILE QG1 not found in molecular structure %READC-ERR: atom 19 ILE QD1 not found in molecular structure %READC-ERR: atom 19 ILE 1HD1 not found in molecular structure %READC-ERR: atom 19 ILE 2HD1 not found in molecular structure %READC-ERR: atom 19 ILE 3HD1 not found in molecular structure %READC-ERR: atom 20 ALA QB not found in molecular structure %READC-ERR: atom 20 ALA 1HB not found in molecular structure %READC-ERR: atom 20 ALA 2HB not found in molecular structure %READC-ERR: atom 20 ALA 3HB not found in molecular structure %READC-ERR: atom 21 CYS 2HB not found in molecular structure %READC-ERR: atom 21 CYS 3HB not found in molecular structure %READC-ERR: atom 21 CYS QB not found in molecular structure %READC-ERR: atom 22 HIS 2HB not found in molecular structure %READC-ERR: atom 22 HIS 3HB not found in molecular structure %READC-ERR: atom 22 HIS QB not found in molecular structure %READC-ERR: atom 23 THR QG2 not found in molecular structure %READC-ERR: atom 23 THR 1HG2 not found in molecular structure %READC-ERR: atom 23 THR 2HG2 not found in molecular structure %READC-ERR: atom 23 THR 3HG2 not found in molecular structure %READC-ERR: atom 24 VAL QG1 not found in molecular structure %READC-ERR: atom 24 VAL QG2 not found in molecular structure %READC-ERR: atom 24 VAL 1HG1 not found in molecular structure %READC-ERR: atom 24 VAL 2HG1 not found in molecular structure %READC-ERR: atom 24 VAL 3HG1 not found in molecular structure %READC-ERR: atom 24 VAL 1HG2 not found in molecular structure %READC-ERR: atom 24 VAL 2HG2 not found in molecular structure %READC-ERR: atom 24 VAL 3HG2 not found in molecular structure %READC-ERR: atom 24 VAL QQG not found in molecular structure %READC-ERR: atom 25 GLU 2HB not found in molecular structure %READC-ERR: atom 25 GLU 3HB not found in molecular structure %READC-ERR: atom 25 GLU QB not found in molecular structure %READC-ERR: atom 25 GLU 2HG not found in molecular structure %READC-ERR: atom 25 GLU 3HG not found in molecular structure %READC-ERR: atom 25 GLU QG not found in molecular structure %READC-ERR: atom 26 THR QG2 not found in molecular structure %READC-ERR: atom 26 THR 1HG2 not found in molecular structure %READC-ERR: atom 26 THR 2HG2 not found in molecular structure %READC-ERR: atom 26 THR 3HG2 not found in molecular structure %READC-ERR: atom 27 TRP 2HB not found in molecular structure %READC-ERR: atom 27 TRP 3HB not found in molecular structure %READC-ERR: atom 27 TRP QB not found in molecular structure %READC-ERR: atom 28 ASN 2HB not found in molecular structure %READC-ERR: atom 28 ASN 3HB not found in molecular structure %READC-ERR: atom 28 ASN QB not found in molecular structure %READC-ERR: atom 28 ASN 1HD2 not found in molecular structure %READC-ERR: atom 28 ASN 2HD2 not found in molecular structure %READC-ERR: atom 28 ASN QD2 not found in molecular structure %READC-ERR: atom 29 GLU 2HB not found in molecular structure %READC-ERR: atom 29 GLU 3HB not found in molecular structure %READC-ERR: atom 29 GLU QB not found in molecular structure %READC-ERR: atom 29 GLU 2HG not found in molecular structure %READC-ERR: atom 29 GLU 3HG not found in molecular structure %READC-ERR: atom 29 GLU QG not found in molecular structure %READC-ERR: atom 30 GLN 2HB not found in molecular structure %READC-ERR: atom 30 GLN 3HB not found in molecular structure %READC-ERR: atom 30 GLN QB not found in molecular structure %READC-ERR: atom 30 GLN 2HG not found in molecular structure %READC-ERR: atom 30 GLN 3HG not found in molecular structure %READC-ERR: atom 30 GLN QG not found in molecular structure %READC-ERR: atom 30 GLN 1HE2 not found in molecular structure %READC-ERR: atom 30 GLN 2HE2 not found in molecular structure %READC-ERR: atom 30 GLN QE2 not found in molecular structure %READC-ERR: atom 31 LEU 2HB not found in molecular structure %READC-ERR: atom 31 LEU 3HB not found in molecular structure %READC-ERR: atom 31 LEU QB not found in molecular structure %READC-ERR: atom 31 LEU QD1 not found in molecular structure %READC-ERR: atom 31 LEU QD2 not found in molecular structure %READC-ERR: atom 31 LEU 1HD1 not found in molecular structure %READC-ERR: atom 31 LEU 2HD1 not found in molecular structure %READC-ERR: atom 31 LEU 3HD1 not found in molecular structure %READC-ERR: atom 31 LEU 1HD2 not found in molecular structure %READC-ERR: atom 31 LEU 2HD2 not found in molecular structure %READC-ERR: atom 31 LEU 3HD2 not found in molecular structure %READC-ERR: atom 31 LEU QQD not found in molecular structure %READC-ERR: atom 32 GLN 2HB not found in molecular structure %READC-ERR: atom 32 GLN 3HB not found in molecular structure %READC-ERR: atom 32 GLN QB not found in molecular structure %READC-ERR: atom 32 GLN 2HG not found in molecular structure %READC-ERR: atom 32 GLN 3HG not found in molecular structure %READC-ERR: atom 32 GLN QG not found in molecular structure %READC-ERR: atom 32 GLN 1HE2 not found in molecular structure %READC-ERR: atom 32 GLN 2HE2 not found in molecular structure %READC-ERR: atom 32 GLN QE2 not found in molecular structure %READC-ERR: atom 33 LYS 2HB not found in molecular structure %READC-ERR: atom 33 LYS 3HB not found in molecular structure %READC-ERR: atom 33 LYS QB not found in molecular structure %READC-ERR: atom 33 LYS 2HG not found in molecular structure %READC-ERR: atom 33 LYS 3HG not found in molecular structure %READC-ERR: atom 33 LYS QG not found in molecular structure %READC-ERR: atom 33 LYS 2HD not found in molecular structure %READC-ERR: atom 33 LYS 3HD not found in molecular structure %READC-ERR: atom 33 LYS QD not found in molecular structure %READC-ERR: atom 33 LYS 2HE not found in molecular structure %READC-ERR: atom 33 LYS 3HE not found in molecular structure %READC-ERR: atom 33 LYS QE not found in molecular structure %READC-ERR: atom 33 LYS 1HZ not found in molecular structure %READC-ERR: atom 33 LYS 2HZ not found in molecular structure %READC-ERR: atom 33 LYS 3HZ not found in molecular structure %READC-ERR: atom 33 LYS QZ not found in molecular structure %READC-ERR: atom 34 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 ASN 2HB not found in molecular structure %READC-ERR: atom 35 ASN 3HB not found in molecular structure %READC-ERR: atom 35 ASN QB not found in molecular structure %READC-ERR: atom 35 ASN 1HD2 not found in molecular structure %READC-ERR: atom 35 ASN 2HD2 not found in molecular structure %READC-ERR: atom 35 ASN QD2 not found in molecular structure %READC-ERR: atom 36 GLU 2HB not found in molecular structure %READC-ERR: atom 36 GLU 3HB not found in molecular structure %READC-ERR: atom 36 GLU QB not found in molecular structure %READC-ERR: atom 36 GLU 2HG not found in molecular structure %READC-ERR: atom 36 GLU 3HG not found in molecular structure %READC-ERR: atom 36 GLU QG not found in molecular structure %READC-ERR: atom 37 SER 2HB not found in molecular structure %READC-ERR: atom 37 SER 3HB not found in molecular structure %READC-ERR: atom 37 SER QB not found in molecular structure %READC-ERR: atom 38 LYS 2HB not found in molecular structure %READC-ERR: atom 38 LYS 3HB not found in molecular structure %READC-ERR: atom 38 LYS QB not found in molecular structure %READC-ERR: atom 38 LYS 2HG not found in molecular structure %READC-ERR: atom 38 LYS 3HG not found in molecular structure %READC-ERR: atom 38 LYS QG not found in molecular structure %READC-ERR: atom 38 LYS 2HD not found in molecular structure %READC-ERR: atom 38 LYS 3HD not found in molecular structure %READC-ERR: atom 38 LYS QD not found in molecular structure %READC-ERR: atom 38 LYS 2HE not found in molecular structure %READC-ERR: atom 38 LYS 3HE not found in molecular structure %READC-ERR: atom 38 LYS QE not found in molecular structure %READC-ERR: atom 38 LYS 1HZ not found in molecular structure %READC-ERR: atom 38 LYS 2HZ not found in molecular structure %READC-ERR: atom 38 LYS 3HZ not found in molecular structure %READC-ERR: atom 38 LYS QZ 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 LEU 2HB not found in molecular structure %READC-ERR: atom 40 LEU 3HB not found in molecular structure %READC-ERR: atom 40 LEU QB not found in molecular structure %READC-ERR: atom 40 LEU QD1 not found in molecular structure %READC-ERR: atom 40 LEU QD2 not found in molecular structure %READC-ERR: atom 40 LEU 1HD1 not found in molecular structure %READC-ERR: atom 40 LEU 2HD1 not found in molecular structure %READC-ERR: atom 40 LEU 3HD1 not found in molecular structure %READC-ERR: atom 40 LEU 1HD2 not found in molecular structure %READC-ERR: atom 40 LEU 2HD2 not found in molecular structure %READC-ERR: atom 40 LEU 3HD2 not found in molecular structure %READC-ERR: atom 40 LEU QQD not found in molecular structure %READC-ERR: atom 41 VAL QG1 not found in molecular structure %READC-ERR: atom 41 VAL QG2 not found in molecular structure %READC-ERR: atom 41 VAL 1HG1 not found in molecular structure %READC-ERR: atom 41 VAL 2HG1 not found in molecular structure %READC-ERR: atom 41 VAL 3HG1 not found in molecular structure %READC-ERR: atom 41 VAL 1HG2 not found in molecular structure %READC-ERR: atom 41 VAL 2HG2 not found in molecular structure %READC-ERR: atom 41 VAL 3HG2 not found in molecular structure %READC-ERR: atom 41 VAL QQG not found in molecular structure %READC-ERR: atom 42 VAL QG1 not found in molecular structure %READC-ERR: atom 42 VAL QG2 not found in molecular structure %READC-ERR: atom 42 VAL 1HG1 not found in molecular structure %READC-ERR: atom 42 VAL 2HG1 not found in molecular structure %READC-ERR: atom 42 VAL 3HG1 not found in molecular structure %READC-ERR: atom 42 VAL 1HG2 not found in molecular structure %READC-ERR: atom 42 VAL 2HG2 not found in molecular structure %READC-ERR: atom 42 VAL 3HG2 not found in molecular structure %READC-ERR: atom 42 VAL QQG not found in molecular structure %READC-ERR: atom 43 VAL QG1 not found in molecular structure %READC-ERR: atom 43 VAL QG2 not found in molecular structure %READC-ERR: atom 43 VAL 1HG1 not found in molecular structure %READC-ERR: atom 43 VAL 2HG1 not found in molecular structure %READC-ERR: atom 43 VAL 3HG1 not found in molecular structure %READC-ERR: atom 43 VAL 1HG2 not found in molecular structure %READC-ERR: atom 43 VAL 2HG2 not found in molecular structure %READC-ERR: atom 43 VAL 3HG2 not found in molecular structure %READC-ERR: atom 43 VAL QQG not found in molecular structure %READC-ERR: atom 44 ASP 2HB not found in molecular structure %READC-ERR: atom 44 ASP 3HB not found in molecular structure %READC-ERR: atom 44 ASP QB not found in molecular structure %READC-ERR: atom 45 PHE 2HB not found in molecular structure %READC-ERR: atom 45 PHE 3HB not found in molecular structure %READC-ERR: atom 45 PHE QB not found in molecular structure %READC-ERR: atom 45 PHE QD not found in molecular structure %READC-ERR: atom 45 PHE QE not found in molecular structure %READC-ERR: atom 45 PHE QR not found in molecular structure %READC-ERR: atom 46 THR QG2 not found in molecular structure %READC-ERR: atom 46 THR 1HG2 not found in molecular structure %READC-ERR: atom 46 THR 2HG2 not found in molecular structure %READC-ERR: atom 46 THR 3HG2 not found in molecular structure %READC-ERR: atom 47 ALA QB not found in molecular structure %READC-ERR: atom 47 ALA 1HB not found in molecular structure %READC-ERR: atom 47 ALA 2HB not found in molecular structure %READC-ERR: atom 47 ALA 3HB not found in molecular structure %READC-ERR: atom 48 SER 2HB not found in molecular structure %READC-ERR: atom 48 SER 3HB not found in molecular structure %READC-ERR: atom 48 SER QB not found in molecular structure %READC-ERR: atom 49 TRP 2HB not found in molecular structure %READC-ERR: atom 49 TRP 3HB not found in molecular structure %READC-ERR: atom 49 TRP QB not found in molecular structure %READC-ERR: atom 50 CYS 2HB not found in molecular structure %READC-ERR: atom 50 CYS 3HB not found in molecular structure %READC-ERR: atom 50 CYS QB not found in molecular structure %READC-ERR: atom 51 GLY 1HA not found in molecular structure %READC-ERR: atom 51 GLY 2HA not found in molecular structure %READC-ERR: atom 51 GLY QA not found in molecular structure %READC-ERR: atom 52 PRO 2HB not found in molecular structure %READC-ERR: atom 52 PRO 3HB not found in molecular structure %READC-ERR: atom 52 PRO QB not found in molecular structure %READC-ERR: atom 52 PRO 2HG not found in molecular structure %READC-ERR: atom 52 PRO 3HG not found in molecular structure %READC-ERR: atom 52 PRO QG not found in molecular structure %READC-ERR: atom 52 PRO 2HD not found in molecular structure %READC-ERR: atom 52 PRO 3HD not found in molecular structure %READC-ERR: atom 52 PRO QD not found in molecular structure %READC-ERR: atom 53 CYS 2HB not found in molecular structure %READC-ERR: atom 53 CYS 3HB not found in molecular structure %READC-ERR: atom 53 CYS QB not found in molecular structure %READC-ERR: atom 54 ARG 2HB not found in molecular structure %READC-ERR: atom 54 ARG 3HB not found in molecular structure %READC-ERR: atom 54 ARG QB not found in molecular structure %READC-ERR: atom 54 ARG 2HG not found in molecular structure %READC-ERR: atom 54 ARG 3HG not found in molecular structure %READC-ERR: atom 54 ARG QG not found in molecular structure %READC-ERR: atom 54 ARG 2HD not found in molecular structure %READC-ERR: atom 54 ARG 3HD not found in molecular structure %READC-ERR: atom 54 ARG QD not found in molecular structure %READC-ERR: atom 54 ARG 1HH1 not found in molecular structure %READC-ERR: atom 54 ARG 2HH1 not found in molecular structure %READC-ERR: atom 54 ARG QH1 not found in molecular structure %READC-ERR: atom 54 ARG 1HH2 not found in molecular structure %READC-ERR: atom 54 ARG 2HH2 not found in molecular structure %READC-ERR: atom 54 ARG QH2 not found in molecular structure %READC-ERR: atom 55 PHE 2HB not found in molecular structure %READC-ERR: atom 55 PHE 3HB not found in molecular structure %READC-ERR: atom 55 PHE QB not found in molecular structure %READC-ERR: atom 55 PHE QD not found in molecular structure %READC-ERR: atom 55 PHE QE not found in molecular structure %READC-ERR: atom 55 PHE QR not found in molecular structure %READC-ERR: atom 56 ILE QG2 not found in molecular structure %READC-ERR: atom 56 ILE 1HG2 not found in molecular structure %READC-ERR: atom 56 ILE 2HG2 not found in molecular structure %READC-ERR: atom 56 ILE 3HG2 not found in molecular structure %READC-ERR: atom 56 ILE 2HG1 not found in molecular structure %READC-ERR: atom 56 ILE 3HG1 not found in molecular structure %READC-ERR: atom 56 ILE QG1 not found in molecular structure %READC-ERR: atom 56 ILE QD1 not found in molecular structure %READC-ERR: atom 56 ILE 1HD1 not found in molecular structure %READC-ERR: atom 56 ILE 2HD1 not found in molecular structure %READC-ERR: atom 56 ILE 3HD1 not found in molecular structure %READC-ERR: atom 57 ALA QB not found in molecular structure %READC-ERR: atom 57 ALA 1HB not found in molecular structure %READC-ERR: atom 57 ALA 2HB not found in molecular structure %READC-ERR: atom 57 ALA 3HB not found in molecular structure %READC-ERR: atom 58 PRO 2HB not found in molecular structure %READC-ERR: atom 58 PRO 3HB not found in molecular structure %READC-ERR: atom 58 PRO QB not found in molecular structure %READC-ERR: atom 58 PRO 2HG not found in molecular structure %READC-ERR: atom 58 PRO 3HG not found in molecular structure %READC-ERR: atom 58 PRO QG not found in molecular structure %READC-ERR: atom 58 PRO 2HD not found in molecular structure %READC-ERR: atom 58 PRO 3HD not found in molecular structure %READC-ERR: atom 58 PRO QD not found in molecular structure %READC-ERR: atom 59 PHE 2HB not found in molecular structure %READC-ERR: atom 59 PHE 3HB not found in molecular structure %READC-ERR: atom 59 PHE QB not found in molecular structure %READC-ERR: atom 59 PHE QD not found in molecular structure %READC-ERR: atom 59 PHE QE not found in molecular structure %READC-ERR: atom 59 PHE QR not found in molecular structure %READC-ERR: atom 60 PHE 2HB not found in molecular structure %READC-ERR: atom 60 PHE 3HB not found in molecular structure %READC-ERR: atom 60 PHE QB not found in molecular structure %READC-ERR: atom 60 PHE QD not found in molecular structure %READC-ERR: atom 60 PHE QE not found in molecular structure %READC-ERR: atom 60 PHE QR not found in molecular structure %READC-ERR: atom 61 ALA QB not found in molecular structure %READC-ERR: atom 61 ALA 1HB not found in molecular structure %READC-ERR: atom 61 ALA 2HB not found in molecular structure %READC-ERR: atom 61 ALA 3HB not found in molecular structure %READC-ERR: atom 62 ASP 2HB not found in molecular structure %READC-ERR: atom 62 ASP 3HB not found in molecular structure %READC-ERR: atom 62 ASP QB 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 ALA QB not found in molecular structure %READC-ERR: atom 64 ALA 1HB not found in molecular structure %READC-ERR: atom 64 ALA 2HB not found in molecular structure %READC-ERR: atom 64 ALA 3HB not found in molecular structure %READC-ERR: atom 65 LYS 2HB not found in molecular structure %READC-ERR: atom 65 LYS 3HB not found in molecular structure %READC-ERR: atom 65 LYS QB not found in molecular structure %READC-ERR: atom 65 LYS 2HG not found in molecular structure %READC-ERR: atom 65 LYS 3HG not found in molecular structure %READC-ERR: atom 65 LYS QG not found in molecular structure %READC-ERR: atom 65 LYS 2HD not found in molecular structure %READC-ERR: atom 65 LYS 3HD not found in molecular structure %READC-ERR: atom 65 LYS QD not found in molecular structure %READC-ERR: atom 65 LYS 2HE not found in molecular structure %READC-ERR: atom 65 LYS 3HE not found in molecular structure %READC-ERR: atom 65 LYS QE not found in molecular structure %READC-ERR: atom 65 LYS 1HZ not found in molecular structure %READC-ERR: atom 65 LYS 2HZ not found in molecular structure %READC-ERR: atom 65 LYS 3HZ not found in molecular structure %READC-ERR: atom 65 LYS QZ not found in molecular structure %READC-ERR: atom 66 LYS 2HB not found in molecular structure %READC-ERR: atom 66 LYS 3HB not found in molecular structure %READC-ERR: atom 66 LYS QB not found in molecular structure %READC-ERR: atom 66 LYS 2HG not found in molecular structure %READC-ERR: atom 66 LYS 3HG not found in molecular structure %READC-ERR: atom 66 LYS QG not found in molecular structure %READC-ERR: atom 66 LYS 2HD not found in molecular structure %READC-ERR: atom 66 LYS 3HD not found in molecular structure %READC-ERR: atom 66 LYS QD not found in molecular structure %READC-ERR: atom 66 LYS 2HE not found in molecular structure %READC-ERR: atom 66 LYS 3HE not found in molecular structure %READC-ERR: atom 66 LYS QE not found in molecular structure %READC-ERR: atom 66 LYS 1HZ not found in molecular structure %READC-ERR: atom 66 LYS 2HZ not found in molecular structure %READC-ERR: atom 66 LYS 3HZ not found in molecular structure %READC-ERR: atom 66 LYS QZ not found in molecular structure %READC-ERR: atom 67 LEU 2HB not found in molecular structure %READC-ERR: atom 67 LEU 3HB not found in molecular structure %READC-ERR: atom 67 LEU QB not found in molecular structure %READC-ERR: atom 67 LEU QD1 not found in molecular structure %READC-ERR: atom 67 LEU QD2 not found in molecular structure %READC-ERR: atom 67 LEU 1HD1 not found in molecular structure %READC-ERR: atom 67 LEU 2HD1 not found in molecular structure %READC-ERR: atom 67 LEU 3HD1 not found in molecular structure %READC-ERR: atom 67 LEU 1HD2 not found in molecular structure %READC-ERR: atom 67 LEU 2HD2 not found in molecular structure %READC-ERR: atom 67 LEU 3HD2 not found in molecular structure %READC-ERR: atom 67 LEU QQD not found in molecular structure %READC-ERR: atom 68 PRO 2HB not found in molecular structure %READC-ERR: atom 68 PRO 3HB not found in molecular structure %READC-ERR: atom 68 PRO QB not found in molecular structure %READC-ERR: atom 68 PRO 2HG not found in molecular structure %READC-ERR: atom 68 PRO 3HG not found in molecular structure %READC-ERR: atom 68 PRO QG not found in molecular structure %READC-ERR: atom 68 PRO 2HD not found in molecular structure %READC-ERR: atom 68 PRO 3HD not found in molecular structure %READC-ERR: atom 68 PRO QD 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 VAL QG1 not found in molecular structure %READC-ERR: atom 70 VAL QG2 not found in molecular structure %READC-ERR: atom 70 VAL 1HG1 not found in molecular structure %READC-ERR: atom 70 VAL 2HG1 not found in molecular structure %READC-ERR: atom 70 VAL 3HG1 not found in molecular structure %READC-ERR: atom 70 VAL 1HG2 not found in molecular structure %READC-ERR: atom 70 VAL 2HG2 not found in molecular structure %READC-ERR: atom 70 VAL 3HG2 not found in molecular structure %READC-ERR: atom 70 VAL QQG not found in molecular structure %READC-ERR: atom 71 LEU 2HB not found in molecular structure %READC-ERR: atom 71 LEU 3HB not found in molecular structure %READC-ERR: atom 71 LEU QB not found in molecular structure %READC-ERR: atom 71 LEU QD1 not found in molecular structure %READC-ERR: atom 71 LEU QD2 not found in molecular structure %READC-ERR: atom 71 LEU 1HD1 not found in molecular structure %READC-ERR: atom 71 LEU 2HD1 not found in molecular structure %READC-ERR: atom 71 LEU 3HD1 not found in molecular structure %READC-ERR: atom 71 LEU 1HD2 not found in molecular structure %READC-ERR: atom 71 LEU 2HD2 not found in molecular structure %READC-ERR: atom 71 LEU 3HD2 not found in molecular structure %READC-ERR: atom 71 LEU QQD not found in molecular structure %READC-ERR: atom 72 PHE 2HB not found in molecular structure %READC-ERR: atom 72 PHE 3HB not found in molecular structure %READC-ERR: atom 72 PHE QB not found in molecular structure %READC-ERR: atom 72 PHE QD not found in molecular structure %READC-ERR: atom 72 PHE QE not found in molecular structure %READC-ERR: atom 72 PHE QR not found in molecular structure %READC-ERR: atom 73 LEU 2HB not found in molecular structure %READC-ERR: atom 73 LEU 3HB not found in molecular structure %READC-ERR: atom 73 LEU QB not found in molecular structure %READC-ERR: atom 73 LEU QD1 not found in molecular structure %READC-ERR: atom 73 LEU QD2 not found in molecular structure %READC-ERR: atom 73 LEU 1HD1 not found in molecular structure %READC-ERR: atom 73 LEU 2HD1 not found in molecular structure %READC-ERR: atom 73 LEU 3HD1 not found in molecular structure %READC-ERR: atom 73 LEU 1HD2 not found in molecular structure %READC-ERR: atom 73 LEU 2HD2 not found in molecular structure %READC-ERR: atom 73 LEU 3HD2 not found in molecular structure %READC-ERR: atom 73 LEU QQD not found in molecular structure %READC-ERR: atom 74 LYS 2HB not found in molecular structure %READC-ERR: atom 74 LYS 3HB not found in molecular structure %READC-ERR: atom 74 LYS QB not found in molecular structure %READC-ERR: atom 74 LYS 2HG not found in molecular structure %READC-ERR: atom 74 LYS 3HG not found in molecular structure %READC-ERR: atom 74 LYS QG not found in molecular structure %READC-ERR: atom 74 LYS 2HD not found in molecular structure %READC-ERR: atom 74 LYS 3HD not found in molecular structure %READC-ERR: atom 74 LYS QD not found in molecular structure %READC-ERR: atom 74 LYS 2HE not found in molecular structure %READC-ERR: atom 74 LYS 3HE not found in molecular structure %READC-ERR: atom 74 LYS QE not found in molecular structure %READC-ERR: atom 74 LYS 1HZ not found in molecular structure %READC-ERR: atom 74 LYS 2HZ not found in molecular structure %READC-ERR: atom 74 LYS 3HZ not found in molecular structure %READC-ERR: atom 74 LYS QZ not found in molecular structure %READC-ERR: atom 75 VAL QG1 not found in molecular structure %READC-ERR: atom 75 VAL QG2 not found in molecular structure %READC-ERR: atom 75 VAL 1HG1 not found in molecular structure %READC-ERR: atom 75 VAL 2HG1 not found in molecular structure %READC-ERR: atom 75 VAL 3HG1 not found in molecular structure %READC-ERR: atom 75 VAL 1HG2 not found in molecular structure %READC-ERR: atom 75 VAL 2HG2 not found in molecular structure %READC-ERR: atom 75 VAL 3HG2 not found in molecular structure %READC-ERR: atom 75 VAL QQG not found in molecular structure %READC-ERR: atom 76 ASP 2HB not found in molecular structure %READC-ERR: atom 76 ASP 3HB not found in molecular structure %READC-ERR: atom 76 ASP QB not found in molecular structure %READC-ERR: atom 77 THR QG2 not found in molecular structure %READC-ERR: atom 77 THR 1HG2 not found in molecular structure %READC-ERR: atom 77 THR 2HG2 not found in molecular structure %READC-ERR: atom 77 THR 3HG2 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 GLU 2HB not found in molecular structure %READC-ERR: atom 79 GLU 3HB not found in molecular structure %READC-ERR: atom 79 GLU QB not found in molecular structure %READC-ERR: atom 79 GLU 2HG not found in molecular structure %READC-ERR: atom 79 GLU 3HG not found in molecular structure %READC-ERR: atom 79 GLU QG not found in molecular structure %READC-ERR: atom 80 LEU 2HB not found in molecular structure %READC-ERR: atom 80 LEU 3HB not found in molecular structure %READC-ERR: atom 80 LEU QB not found in molecular structure %READC-ERR: atom 80 LEU QD1 not found in molecular structure %READC-ERR: atom 80 LEU QD2 not found in molecular structure %READC-ERR: atom 80 LEU 1HD1 not found in molecular structure %READC-ERR: atom 80 LEU 2HD1 not found in molecular structure %READC-ERR: atom 80 LEU 3HD1 not found in molecular structure %READC-ERR: atom 80 LEU 1HD2 not found in molecular structure %READC-ERR: atom 80 LEU 2HD2 not found in molecular structure %READC-ERR: atom 80 LEU 3HD2 not found in molecular structure %READC-ERR: atom 80 LEU QQD not found in molecular structure %READC-ERR: atom 81 LYS 2HB not found in molecular structure %READC-ERR: atom 81 LYS 3HB not found in molecular structure %READC-ERR: atom 81 LYS QB not found in molecular structure %READC-ERR: atom 81 LYS 2HG not found in molecular structure %READC-ERR: atom 81 LYS 3HG not found in molecular structure %READC-ERR: atom 81 LYS QG not found in molecular structure %READC-ERR: atom 81 LYS 2HD not found in molecular structure %READC-ERR: atom 81 LYS 3HD not found in molecular structure %READC-ERR: atom 81 LYS QD not found in molecular structure %READC-ERR: atom 81 LYS 2HE not found in molecular structure %READC-ERR: atom 81 LYS 3HE not found in molecular structure %READC-ERR: atom 81 LYS QE not found in molecular structure %READC-ERR: atom 81 LYS 1HZ not found in molecular structure %READC-ERR: atom 81 LYS 2HZ not found in molecular structure %READC-ERR: atom 81 LYS 3HZ not found in molecular structure %READC-ERR: atom 81 LYS QZ not found in molecular structure %READC-ERR: atom 82 SER 2HB not found in molecular structure %READC-ERR: atom 82 SER 3HB not found in molecular structure %READC-ERR: atom 82 SER QB not found in molecular structure %READC-ERR: atom 83 VAL QG1 not found in molecular structure %READC-ERR: atom 83 VAL QG2 not found in molecular structure %READC-ERR: atom 83 VAL 1HG1 not found in molecular structure %READC-ERR: atom 83 VAL 2HG1 not found in molecular structure %READC-ERR: atom 83 VAL 3HG1 not found in molecular structure %READC-ERR: atom 83 VAL 1HG2 not found in molecular structure %READC-ERR: atom 83 VAL 2HG2 not found in molecular structure %READC-ERR: atom 83 VAL 3HG2 not found in molecular structure %READC-ERR: atom 83 VAL QQG not found in molecular structure %READC-ERR: atom 84 ALA QB not found in molecular structure %READC-ERR: atom 84 ALA 1HB not found in molecular structure %READC-ERR: atom 84 ALA 2HB not found in molecular structure %READC-ERR: atom 84 ALA 3HB not found in molecular structure %READC-ERR: atom 85 SER 2HB not found in molecular structure %READC-ERR: atom 85 SER 3HB not found in molecular structure %READC-ERR: atom 85 SER QB not found in molecular structure %READC-ERR: atom 86 ASP 2HB not found in molecular structure %READC-ERR: atom 86 ASP 3HB not found in molecular structure %READC-ERR: atom 86 ASP QB not found in molecular structure %READC-ERR: atom 87 TRP 2HB not found in molecular structure %READC-ERR: atom 87 TRP 3HB not found in molecular structure %READC-ERR: atom 87 TRP QB not found in molecular structure %READC-ERR: atom 88 ALA QB not found in molecular structure %READC-ERR: atom 88 ALA 1HB not found in molecular structure %READC-ERR: atom 88 ALA 2HB not found in molecular structure %READC-ERR: atom 88 ALA 3HB not found in molecular structure %READC-ERR: atom 89 ILE QG2 not found in molecular structure %READC-ERR: atom 89 ILE 1HG2 not found in molecular structure %READC-ERR: atom 89 ILE 2HG2 not found in molecular structure %READC-ERR: atom 89 ILE 3HG2 not found in molecular structure %READC-ERR: atom 89 ILE 2HG1 not found in molecular structure %READC-ERR: atom 89 ILE 3HG1 not found in molecular structure %READC-ERR: atom 89 ILE QG1 not found in molecular structure %READC-ERR: atom 89 ILE QD1 not found in molecular structure %READC-ERR: atom 89 ILE 1HD1 not found in molecular structure %READC-ERR: atom 89 ILE 2HD1 not found in molecular structure %READC-ERR: atom 89 ILE 3HD1 not found in molecular structure %READC-ERR: atom 90 GLN 2HB not found in molecular structure %READC-ERR: atom 90 GLN 3HB not found in molecular structure %READC-ERR: atom 90 GLN QB not found in molecular structure %READC-ERR: atom 90 GLN 2HG not found in molecular structure %READC-ERR: atom 90 GLN 3HG not found in molecular structure %READC-ERR: atom 90 GLN QG not found in molecular structure %READC-ERR: atom 90 GLN 1HE2 not found in molecular structure %READC-ERR: atom 90 GLN 2HE2 not found in molecular structure %READC-ERR: atom 90 GLN QE2 not found in molecular structure %READC-ERR: atom 91 ALA QB not found in molecular structure %READC-ERR: atom 91 ALA 1HB not found in molecular structure %READC-ERR: atom 91 ALA 2HB not found in molecular structure %READC-ERR: atom 91 ALA 3HB not found in molecular structure %READC-ERR: atom 92 MET 2HB not found in molecular structure %READC-ERR: atom 92 MET 3HB not found in molecular structure %READC-ERR: atom 92 MET QB not found in molecular structure %READC-ERR: atom 92 MET 2HG not found in molecular structure %READC-ERR: atom 92 MET 3HG not found in molecular structure %READC-ERR: atom 92 MET QG not found in molecular structure %READC-ERR: atom 92 MET QE not found in molecular structure %READC-ERR: atom 92 MET 1HE not found in molecular structure %READC-ERR: atom 92 MET 2HE not found in molecular structure %READC-ERR: atom 92 MET 3HE not found in molecular structure %READC-ERR: atom 93 PRO 2HB not found in molecular structure %READC-ERR: atom 93 PRO 3HB not found in molecular structure %READC-ERR: atom 93 PRO QB not found in molecular structure %READC-ERR: atom 93 PRO 2HG not found in molecular structure %READC-ERR: atom 93 PRO 3HG not found in molecular structure %READC-ERR: atom 93 PRO QG not found in molecular structure %READC-ERR: atom 93 PRO 2HD not found in molecular structure %READC-ERR: atom 93 PRO 3HD not found in molecular structure %READC-ERR: atom 93 PRO QD not found in molecular structure %READC-ERR: atom 94 THR QG2 not found in molecular structure %READC-ERR: atom 94 THR 1HG2 not found in molecular structure %READC-ERR: atom 94 THR 2HG2 not found in molecular structure %READC-ERR: atom 94 THR 3HG2 not found in molecular structure %READC-ERR: atom 95 PHE 2HB not found in molecular structure %READC-ERR: atom 95 PHE 3HB not found in molecular structure %READC-ERR: atom 95 PHE QB not found in molecular structure %READC-ERR: atom 95 PHE QD not found in molecular structure %READC-ERR: atom 95 PHE QE not found in molecular structure %READC-ERR: atom 95 PHE QR not found in molecular structure %READC-ERR: atom 96 MET 2HB not found in molecular structure %READC-ERR: atom 96 MET 3HB not found in molecular structure %READC-ERR: atom 96 MET QB not found in molecular structure %READC-ERR: atom 96 MET 2HG not found in molecular structure %READC-ERR: atom 96 MET 3HG not found in molecular structure %READC-ERR: atom 96 MET QG not found in molecular structure %READC-ERR: atom 96 MET QE not found in molecular structure %READC-ERR: atom 96 MET 1HE not found in molecular structure %READC-ERR: atom 96 MET 2HE not found in molecular structure %READC-ERR: atom 96 MET 3HE not found in molecular structure %READC-ERR: atom 97 PHE 2HB not found in molecular structure %READC-ERR: atom 97 PHE 3HB not found in molecular structure %READC-ERR: atom 97 PHE QB not found in molecular structure %READC-ERR: atom 97 PHE QD not found in molecular structure %READC-ERR: atom 97 PHE QE not found in molecular structure %READC-ERR: atom 97 PHE QR not found in molecular structure %READC-ERR: atom 98 LEU 2HB not found in molecular structure %READC-ERR: atom 98 LEU 3HB not found in molecular structure %READC-ERR: atom 98 LEU QB not found in molecular structure %READC-ERR: atom 98 LEU QD1 not found in molecular structure %READC-ERR: atom 98 LEU QD2 not found in molecular structure %READC-ERR: atom 98 LEU 1HD1 not found in molecular structure %READC-ERR: atom 98 LEU 2HD1 not found in molecular structure %READC-ERR: atom 98 LEU 3HD1 not found in molecular structure %READC-ERR: atom 98 LEU 1HD2 not found in molecular structure %READC-ERR: atom 98 LEU 2HD2 not found in molecular structure %READC-ERR: atom 98 LEU 3HD2 not found in molecular structure %READC-ERR: atom 98 LEU QQD not found in molecular structure %READC-ERR: atom 99 LYS 2HB not found in molecular structure %READC-ERR: atom 99 LYS 3HB not found in molecular structure %READC-ERR: atom 99 LYS QB not found in molecular structure %READC-ERR: atom 99 LYS 2HG not found in molecular structure %READC-ERR: atom 99 LYS 3HG not found in molecular structure %READC-ERR: atom 99 LYS QG not found in molecular structure %READC-ERR: atom 99 LYS 2HD not found in molecular structure %READC-ERR: atom 99 LYS 3HD not found in molecular structure %READC-ERR: atom 99 LYS QD not found in molecular structure %READC-ERR: atom 99 LYS 2HE not found in molecular structure %READC-ERR: atom 99 LYS 3HE not found in molecular structure %READC-ERR: atom 99 LYS QE not found in molecular structure %READC-ERR: atom 99 LYS 1HZ not found in molecular structure %READC-ERR: atom 99 LYS 2HZ not found in molecular structure %READC-ERR: atom 99 LYS 3HZ not found in molecular structure %READC-ERR: atom 99 LYS QZ not found in molecular structure %READC-ERR: atom 100 GLU 2HB not found in molecular structure %READC-ERR: atom 100 GLU 3HB not found in molecular structure %READC-ERR: atom 100 GLU QB not found in molecular structure %READC-ERR: atom 100 GLU 2HG not found in molecular structure %READC-ERR: atom 100 GLU 3HG not found in molecular structure %READC-ERR: atom 100 GLU QG not found in molecular structure %READC-ERR: atom 101 GLY 1HA not found in molecular structure %READC-ERR: atom 101 GLY 2HA not found in molecular structure %READC-ERR: atom 101 GLY QA not found in molecular structure %READC-ERR: atom 102 LYS 2HB not found in molecular structure %READC-ERR: atom 102 LYS 3HB not found in molecular structure %READC-ERR: atom 102 LYS QB not found in molecular structure %READC-ERR: atom 102 LYS 2HG not found in molecular structure %READC-ERR: atom 102 LYS 3HG not found in molecular structure %READC-ERR: atom 102 LYS QG not found in molecular structure %READC-ERR: atom 102 LYS 2HD not found in molecular structure %READC-ERR: atom 102 LYS 3HD not found in molecular structure %READC-ERR: atom 102 LYS QD not found in molecular structure %READC-ERR: atom 102 LYS 2HE not found in molecular structure %READC-ERR: atom 102 LYS 3HE not found in molecular structure %READC-ERR: atom 102 LYS QE not found in molecular structure %READC-ERR: atom 102 LYS 1HZ not found in molecular structure %READC-ERR: atom 102 LYS 2HZ not found in molecular structure %READC-ERR: atom 102 LYS 3HZ not found in molecular structure %READC-ERR: atom 102 LYS QZ not found in molecular structure %READC-ERR: atom 103 ILE QG2 not found in molecular structure %READC-ERR: atom 103 ILE 1HG2 not found in molecular structure %READC-ERR: atom 103 ILE 2HG2 not found in molecular structure %READC-ERR: atom 103 ILE 3HG2 not found in molecular structure %READC-ERR: atom 103 ILE 2HG1 not found in molecular structure %READC-ERR: atom 103 ILE 3HG1 not found in molecular structure %READC-ERR: atom 103 ILE QG1 not found in molecular structure %READC-ERR: atom 103 ILE QD1 not found in molecular structure %READC-ERR: atom 103 ILE 1HD1 not found in molecular structure %READC-ERR: atom 103 ILE 2HD1 not found in molecular structure %READC-ERR: atom 103 ILE 3HD1 not found in molecular structure %READC-ERR: atom 104 LEU 2HB not found in molecular structure %READC-ERR: atom 104 LEU 3HB not found in molecular structure %READC-ERR: atom 104 LEU QB not found in molecular structure %READC-ERR: atom 104 LEU QD1 not found in molecular structure %READC-ERR: atom 104 LEU QD2 not found in molecular structure %READC-ERR: atom 104 LEU 1HD1 not found in molecular structure %READC-ERR: atom 104 LEU 2HD1 not found in molecular structure %READC-ERR: atom 104 LEU 3HD1 not found in molecular structure %READC-ERR: atom 104 LEU 1HD2 not found in molecular structure %READC-ERR: atom 104 LEU 2HD2 not found in molecular structure %READC-ERR: atom 104 LEU 3HD2 not found in molecular structure %READC-ERR: atom 104 LEU QQD not found in molecular structure %READC-ERR: atom 105 ASP 2HB not found in molecular structure %READC-ERR: atom 105 ASP 3HB not found in molecular structure %READC-ERR: atom 105 ASP QB not found in molecular structure %READC-ERR: atom 106 LYS 2HB not found in molecular structure %READC-ERR: atom 106 LYS 3HB not found in molecular structure %READC-ERR: atom 106 LYS QB not found in molecular structure %READC-ERR: atom 106 LYS 2HG not found in molecular structure %READC-ERR: atom 106 LYS 3HG not found in molecular structure %READC-ERR: atom 106 LYS QG not found in molecular structure %READC-ERR: atom 106 LYS 2HD not found in molecular structure %READC-ERR: atom 106 LYS 3HD not found in molecular structure %READC-ERR: atom 106 LYS QD not found in molecular structure %READC-ERR: atom 106 LYS 2HE not found in molecular structure %READC-ERR: atom 106 LYS 3HE not found in molecular structure %READC-ERR: atom 106 LYS QE not found in molecular structure %READC-ERR: atom 106 LYS 1HZ not found in molecular structure %READC-ERR: atom 106 LYS 2HZ not found in molecular structure %READC-ERR: atom 106 LYS 3HZ not found in molecular structure %READC-ERR: atom 106 LYS QZ not found in molecular structure %READC-ERR: atom 107 VAL QG1 not found in molecular structure %READC-ERR: atom 107 VAL QG2 not found in molecular structure %READC-ERR: atom 107 VAL 1HG1 not found in molecular structure %READC-ERR: atom 107 VAL 2HG1 not found in molecular structure %READC-ERR: atom 107 VAL 3HG1 not found in molecular structure %READC-ERR: atom 107 VAL 1HG2 not found in molecular structure %READC-ERR: atom 107 VAL 2HG2 not found in molecular structure %READC-ERR: atom 107 VAL 3HG2 not found in molecular structure %READC-ERR: atom 107 VAL QQG not found in molecular structure %READC-ERR: atom 108 VAL QG1 not found in molecular structure %READC-ERR: atom 108 VAL QG2 not found in molecular structure %READC-ERR: atom 108 VAL 1HG1 not found in molecular structure %READC-ERR: atom 108 VAL 2HG1 not found in molecular structure %READC-ERR: atom 108 VAL 3HG1 not found in molecular structure %READC-ERR: atom 108 VAL 1HG2 not found in molecular structure %READC-ERR: atom 108 VAL 2HG2 not found in molecular structure %READC-ERR: atom 108 VAL 3HG2 not found in molecular structure %READC-ERR: atom 108 VAL QQG not found in molecular structure %READC-ERR: atom 109 GLY 1HA not found in molecular structure %READC-ERR: atom 109 GLY 2HA not found in molecular structure %READC-ERR: atom 109 GLY QA not found in molecular structure %READC-ERR: atom 110 ALA QB not found in molecular structure %READC-ERR: atom 110 ALA 1HB not found in molecular structure %READC-ERR: atom 110 ALA 2HB not found in molecular structure %READC-ERR: atom 110 ALA 3HB not found in molecular structure %READC-ERR: atom 111 LYS 2HB not found in molecular structure %READC-ERR: atom 111 LYS 3HB not found in molecular structure %READC-ERR: atom 111 LYS QB not found in molecular structure %READC-ERR: atom 111 LYS 2HG not found in molecular structure %READC-ERR: atom 111 LYS 3HG not found in molecular structure %READC-ERR: atom 111 LYS QG not found in molecular structure %READC-ERR: atom 111 LYS 2HD not found in molecular structure %READC-ERR: atom 111 LYS 3HD not found in molecular structure %READC-ERR: atom 111 LYS QD not found in molecular structure %READC-ERR: atom 111 LYS 2HE not found in molecular structure %READC-ERR: atom 111 LYS 3HE not found in molecular structure %READC-ERR: atom 111 LYS QE not found in molecular structure %READC-ERR: atom 111 LYS 1HZ not found in molecular structure %READC-ERR: atom 111 LYS 2HZ not found in molecular structure %READC-ERR: atom 111 LYS 3HZ not found in molecular structure %READC-ERR: atom 111 LYS QZ not found in molecular structure %READC-ERR: atom 112 LYS 2HB not found in molecular structure %READC-ERR: atom 112 LYS 3HB not found in molecular structure %READC-ERR: atom 112 LYS QB not found in molecular structure %READC-ERR: atom 112 LYS 2HG not found in molecular structure %READC-ERR: atom 112 LYS 3HG not found in molecular structure %READC-ERR: atom 112 LYS QG not found in molecular structure %READC-ERR: atom 112 LYS 2HD not found in molecular structure %READC-ERR: atom 112 LYS 3HD not found in molecular structure %READC-ERR: atom 112 LYS QD not found in molecular structure %READC-ERR: atom 112 LYS 2HE not found in molecular structure %READC-ERR: atom 112 LYS 3HE not found in molecular structure %READC-ERR: atom 112 LYS QE not found in molecular structure %READC-ERR: atom 112 LYS 1HZ not found in molecular structure %READC-ERR: atom 112 LYS 2HZ not found in molecular structure %READC-ERR: atom 112 LYS 3HZ not found in molecular structure %READC-ERR: atom 112 LYS QZ not found in molecular structure %READC-ERR: atom 113 ASP 2HB not found in molecular structure %READC-ERR: atom 113 ASP 3HB not found in molecular structure %READC-ERR: atom 113 ASP QB not found in molecular structure %READC-ERR: atom 114 GLU 2HB not found in molecular structure %READC-ERR: atom 114 GLU 3HB not found in molecular structure %READC-ERR: atom 114 GLU QB not found in molecular structure %READC-ERR: atom 114 GLU 2HG not found in molecular structure %READC-ERR: atom 114 GLU 3HG not found in molecular structure %READC-ERR: atom 114 GLU QG not found in molecular structure %READC-ERR: atom 115 LEU 2HB not found in molecular structure %READC-ERR: atom 115 LEU 3HB not found in molecular structure %READC-ERR: atom 115 LEU QB not found in molecular structure %READC-ERR: atom 115 LEU QD1 not found in molecular structure %READC-ERR: atom 115 LEU QD2 not found in molecular structure %READC-ERR: atom 115 LEU 1HD1 not found in molecular structure %READC-ERR: atom 115 LEU 2HD1 not found in molecular structure %READC-ERR: atom 115 LEU 3HD1 not found in molecular structure %READC-ERR: atom 115 LEU 1HD2 not found in molecular structure %READC-ERR: atom 115 LEU 2HD2 not found in molecular structure %READC-ERR: atom 115 LEU 3HD2 not found in molecular structure %READC-ERR: atom 115 LEU QQD not found in molecular structure %READC-ERR: atom 116 GLN 2HB not found in molecular structure %READC-ERR: atom 116 GLN 3HB not found in molecular structure %READC-ERR: atom 116 GLN QB not found in molecular structure %READC-ERR: atom 116 GLN 2HG not found in molecular structure %READC-ERR: atom 116 GLN 3HG not found in molecular structure %READC-ERR: atom 116 GLN QG not found in molecular structure %READC-ERR: atom 116 GLN 1HE2 not found in molecular structure %READC-ERR: atom 116 GLN 2HE2 not found in molecular structure %READC-ERR: atom 116 GLN QE2 not found in molecular structure %READC-ERR: atom 117 SER 2HB not found in molecular structure %READC-ERR: atom 117 SER 3HB not found in molecular structure %READC-ERR: atom 117 SER QB not found in molecular structure %READC-ERR: atom 118 THR QG2 not found in molecular structure %READC-ERR: atom 118 THR 1HG2 not found in molecular structure %READC-ERR: atom 118 THR 2HG2 not found in molecular structure %READC-ERR: atom 118 THR 3HG2 not found in molecular structure %READC-ERR: atom 119 ILE QG2 not found in molecular structure %READC-ERR: atom 119 ILE 1HG2 not found in molecular structure %READC-ERR: atom 119 ILE 2HG2 not found in molecular structure %READC-ERR: atom 119 ILE 3HG2 not found in molecular structure %READC-ERR: atom 119 ILE 2HG1 not found in molecular structure %READC-ERR: atom 119 ILE 3HG1 not found in molecular structure %READC-ERR: atom 119 ILE QG1 not found in molecular structure %READC-ERR: atom 119 ILE QD1 not found in molecular structure %READC-ERR: atom 119 ILE 1HD1 not found in molecular structure %READC-ERR: atom 119 ILE 2HD1 not found in molecular structure %READC-ERR: atom 119 ILE 3HD1 not found in molecular structure %READC-ERR: atom 120 ALA QB not found in molecular structure %READC-ERR: atom 120 ALA 1HB not found in molecular structure %READC-ERR: atom 120 ALA 2HB not found in molecular structure %READC-ERR: atom 120 ALA 3HB not found in molecular structure %READC-ERR: atom 121 LYS 2HB not found in molecular structure %READC-ERR: atom 121 LYS 3HB not found in molecular structure %READC-ERR: atom 121 LYS QB not found in molecular structure %READC-ERR: atom 121 LYS 2HG not found in molecular structure %READC-ERR: atom 121 LYS 3HG not found in molecular structure %READC-ERR: atom 121 LYS QG not found in molecular structure %READC-ERR: atom 121 LYS 2HD not found in molecular structure %READC-ERR: atom 121 LYS 3HD not found in molecular structure %READC-ERR: atom 121 LYS QD not found in molecular structure %READC-ERR: atom 121 LYS 2HE not found in molecular structure %READC-ERR: atom 121 LYS 3HE not found in molecular structure %READC-ERR: atom 121 LYS QE not found in molecular structure %READC-ERR: atom 121 LYS 1HZ not found in molecular structure %READC-ERR: atom 121 LYS 2HZ not found in molecular structure %READC-ERR: atom 121 LYS 3HZ not found in molecular structure %READC-ERR: atom 121 LYS QZ not found in molecular structure %READC-ERR: atom 122 HIS 2HB not found in molecular structure %READC-ERR: atom 122 HIS 3HB not found in molecular structure %READC-ERR: atom 122 HIS QB not found in molecular structure %READC-ERR: atom 123 LEU 2HB not found in molecular structure %READC-ERR: atom 123 LEU 3HB not found in molecular structure %READC-ERR: atom 123 LEU QB not found in molecular structure %READC-ERR: atom 123 LEU QD1 not found in molecular structure %READC-ERR: atom 123 LEU QD2 not found in molecular structure %READC-ERR: atom 123 LEU 1HD1 not found in molecular structure %READC-ERR: atom 123 LEU 2HD1 not found in molecular structure %READC-ERR: atom 123 LEU 3HD1 not found in molecular structure %READC-ERR: atom 123 LEU 1HD2 not found in molecular structure %READC-ERR: atom 123 LEU 2HD2 not found in molecular structure %READC-ERR: atom 123 LEU 3HD2 not found in molecular structure %READC-ERR: atom 123 LEU QQD not found in molecular structure %READC-ERR: atom 124 ALA QB not found in molecular structure %READC-ERR: atom 124 ALA 1HB not found in molecular structure %READC-ERR: atom 124 ALA 2HB not found in molecular structure %READC-ERR: atom 124 ALA 3HB not found in molecular structure %READC-ERR: atom 124 ALA O not found in molecular structure COOR>END CNSsolve>END %CNS-ERR: "END" not allowed. "STOP" terminates program CNSsolve>parameter @TOPPAR:parallhdg5.3.pro end PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end SHOW: sum over selected elements = 2.000000 CNSsolve> CNSsolve> if ( $log_level = verbose ) then CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end CNSsolve> end if CNSsolve> CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1960 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 619 atoms have been selected out of 1960 CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 983 atoms have been selected out of 1960 SHOW: sum over selected elements = 983.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 983.000 (real) CNSsolve> CNSsolve> !evaluate ($tobuild=0) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 977 atoms have been selected out of 1960 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 983 atoms have been selected out of 1960 SHOW: sum over selected elements = 983.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 983.000 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 124 atoms have been selected out of 1960 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 1.488444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.48844 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 1.035444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.03544 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -1.170889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.17089 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 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 $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 5.683000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.68300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 0.138400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.138400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -2.444400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.44440 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 27.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 6.358800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.35880 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -2.767000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.76700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -4.744067 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.74407 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 45.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 11.488733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.4887 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -1.116333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.11633 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -2.167400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.16740 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 12.815000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.8150 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -4.785067 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.78507 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -5.376067 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.37607 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 81.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 18.136800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.1368 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -3.995000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.99500 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -0.857267 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.857267 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 99.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 22.169267 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.1693 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -7.118667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.11867 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -4.112867 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.11287 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 117.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 21.054000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.0540 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -10.839933 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.8399 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -0.791667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.791667 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 135.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 25.754636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.7546 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -9.784000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.78400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -0.314818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.314818 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 154.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 28.441000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.4410 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -13.183545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.1835 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -1.102091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.10209 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 169.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 27.446100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.4461 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -15.468300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.4683 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 3.547000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.54700 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 186.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 30.529714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.5297 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -17.286714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.2867 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 5.123857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.12386 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 196.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 31.323222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.3232 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -20.976667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.9767 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 6.255556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.25556 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 207.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 32.937909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.9379 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -23.123545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.1235 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 9.348818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.34882 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 222.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 36.247091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.2471 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -22.034364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.0344 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 6.177818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.17782 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 237.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 40.337800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.3378 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -22.453200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.4532 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 7.668600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.66860 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 244.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 39.596909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.5969 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -24.572000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.5720 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 10.071364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.0714 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 261.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 42.037900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.0379 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -28.023000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.0230 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 11.209600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.2096 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 277.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 38.368909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.3689 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -30.372545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.3725 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.787364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.7874 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 296.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 39.874429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.8744 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -32.139143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.1391 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 15.381571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.3816 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 306.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 38.067556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.0676 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -35.377111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.3771 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 16.020222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.0202 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 317.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 38.584667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.5847 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -34.791733 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.7917 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 20.460600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.4606 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 335.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 35.753182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 35.7532 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -39.304727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.3047 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 19.230909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.2309 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 349.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 36.551400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.5514 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -43.239800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -43.2398 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 17.292900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.2929 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 365.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 31.620545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.6205 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -42.866636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -42.8666 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 16.741364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.7414 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 380.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 32.863364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.8634 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -38.754273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.7543 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 15.993455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.9935 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 394.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 38.290909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.2909 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = -40.400591 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.4006 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 11.904636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.9046 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 418.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 33.960200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 33.9602 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -43.281100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -43.2811 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 11.334800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.3348 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 432.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 30.008364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.0084 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -39.871455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.8715 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 12.473818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.4738 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 447.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 32.964909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.9649 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -36.601000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.6010 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 9.653182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.65318 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 464.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 35.054545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 35.0545 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -40.548182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.5482 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 7.448818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.44882 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 483.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 29.817818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.8178 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -42.291000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -42.2910 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 6.772455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.77245 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 500.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 29.420273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.4203 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -36.587091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.5871 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 5.880364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.88036 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 522.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 32.883714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.8837 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -37.589714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.5897 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 3.750714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.75071 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 532.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 32.623600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.6236 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -41.318800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.3188 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 1.876900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.87690 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 546.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 27.594818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.5948 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -40.092545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.0925 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 1.492000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.49200 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 561.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 29.800222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.8002 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -36.351333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.3513 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 0.238444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.238444 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 572.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 32.460909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.4609 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -38.977636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.9776 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -2.972091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.97209 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 594.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 34.558455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.5585 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -35.221273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.2213 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 0.077364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.773636E-01 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 608.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 39.565182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.5652 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -34.662000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.6620 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -0.221818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.221818 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 627.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 40.158500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.1585 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -36.646400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.6464 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 3.249100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.24910 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 643.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 43.616500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 43.6165 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -34.654800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.6548 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 4.744300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.74430 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 659.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 45.371500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 45.3715 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -37.767200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.7672 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 7.254200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.25420 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 675.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 47.418400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.4184 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -34.419900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.4199 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 10.136700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.1367 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 687.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 48.111722 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.1117 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -38.915222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.9152 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 11.971444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.9714 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 707.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 50.612636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 50.6126 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -34.448545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.4485 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 15.529545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.5295 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 721.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 52.832286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 52.8323 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -35.140571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.1406 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 18.332857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.3329 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 52.916444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 52.9164 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -33.627556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.6276 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 22.003000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.0030 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 742.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 57.136364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 57.1364 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = -36.831136 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.8311 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 19.176818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.1768 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1960 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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 56.495875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.4959 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -32.213000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.2130 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 18.518125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.5181 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 776.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 58.069200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 58.0692 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -29.219000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.2190 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 17.269200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.2692 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 783.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 58.604000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 58.6040 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -28.011875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.0119 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 14.365500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.3655 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 797.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 55.209750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 55.2098 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -29.638125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.6381 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 13.971875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.9719 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 807.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1960 SHOW: average of selected elements = 53.029429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 53.0294 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1960 SHOW: average of selected elements = -25.680071 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.6801 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1960 SHOW: average of selected elements = 17.346357 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.3464 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 831.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 56.567722 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.5677 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -22.777778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.7778 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 13.026556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.0266 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 851.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 53.321909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 53.3219 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -26.599182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.5992 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 10.268273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.2683 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 870.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 49.925571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 49.9256 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -26.024000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.0240 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 12.586286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.5863 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 880.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 49.437750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 49.4377 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -22.686875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.6869 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 11.479875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.4799 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 894.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 52.086389 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 52.0864 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -23.232611 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.2326 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 6.268444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.26844 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 914.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 47.863722 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.8637 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -28.595389 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.5954 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 7.327500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.32750 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 934.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 45.282429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 45.2824 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -24.078000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.0780 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 8.627143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.62714 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 944.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 46.383400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.3834 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -20.819900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.8199 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 6.095300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.09530 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 956.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 47.095000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.0950 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -24.361000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.3610 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 3.119727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.11973 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 975.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 42.787714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.7877 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -24.596857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.5969 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 4.276000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.27600 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 985.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 41.678000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 41.6780 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -19.819818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.8198 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 4.880545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.88055 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1007.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 44.050364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.0504 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -20.672909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.6729 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -0.253818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.253818 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1029.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 42.355182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.3552 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -24.877455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.8775 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -0.722364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.722364 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1048.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 38.215750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.2158 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -24.877875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.8779 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 0.792250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.792250 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1062.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 37.350800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.3508 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -27.785200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.7852 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -2.008300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.00830 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1076.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 40.697900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.6979 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -29.383600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.3836 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 0.633100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.633100 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1092.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 38.405727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.4057 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -30.997545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.9975 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 4.203636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.20364 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1111.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 42.462944 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.4629 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -29.602389 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.6024 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 5.351000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.35100 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1131.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 40.796545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.7965 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -33.660091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.6601 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 9.937273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.93727 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1150.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 44.789727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.7897 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -32.566364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.5664 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 13.433091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.4331 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1172.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 44.213600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.2136 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -37.251400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.2514 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 14.372500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.3725 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 45.798700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 45.7987 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -37.214300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.2143 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 18.662300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.6623 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1200.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 48.997727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.9977 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -40.545636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.5456 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 17.347091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.3471 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1214.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 48.658000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.6580 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -40.248800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.2488 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 22.064300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.0643 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1226.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 44.070455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.0705 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -41.841000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.8410 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 22.025909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.0259 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1241.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 44.065909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.0659 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -43.179727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -43.1797 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 17.424000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.4240 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1260.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 49.142455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 49.1425 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -45.471727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -45.4717 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 18.445455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.4455 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1282.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 46.329111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.3291 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -48.815333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -48.8153 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 17.315778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.3158 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1293.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 44.562300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.5623 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -46.201400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -46.2014 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 14.285900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.2859 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1309.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 48.102429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.1024 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -44.876714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -44.8767 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 13.616857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.6169 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1319.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 50.153778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 50.1538 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -48.291556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -48.2916 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 13.685556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.6856 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1330.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 46.860800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.8608 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -49.688300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -49.6883 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 10.767300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.7673 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1342.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 45.646409 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 45.6464 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = -44.641636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -44.6416 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 8.085864 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.08586 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1366.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 51.540286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 51.5403 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -46.978857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -46.9789 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 9.028857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.02886 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1376.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 51.717182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 51.7172 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -43.744909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -43.7449 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.128091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.1281 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1395.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 56.909091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.9091 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -45.727364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -45.7274 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.780455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.7805 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1412.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 56.797286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.7973 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -41.737286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.7373 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 11.621143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.6211 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1422.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 55.433400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 55.4334 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -38.589400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.5894 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 13.247500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.2475 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1439.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 55.126750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 55.1267 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -35.530125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.5301 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 11.243625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.2436 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1453.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 52.551455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 52.5515 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -38.312909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.3129 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 9.374545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.37455 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1467.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 51.801389 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 51.8014 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -34.073722 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.0737 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 6.940833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.94083 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1487.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 48.206800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.2068 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -38.778500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.7785 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 3.624400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.62440 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1504.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 47.209833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.2098 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -34.295778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.2958 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 0.628000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.628000 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1524.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 43.932909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 43.9329 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -38.799091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.7991 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 0.350636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.350636 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1543.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 40.932636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.9326 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -37.488545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.4885 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -4.458909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.45891 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1565.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 36.767818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.7678 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -38.832727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.8327 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -3.648000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.64800 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1580.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 39.435800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.4358 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -41.375400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.3754 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -0.674800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.674800 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1587.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 42.148727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.1487 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -42.888455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -42.8885 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -3.636000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.63600 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1609.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 45.575182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 45.5752 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -43.139818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -43.1398 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -1.759273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.75927 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1628.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 46.219727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.2197 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -39.124636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.1246 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -4.365727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.36573 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1647.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 49.537900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 49.5379 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -37.939500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.9395 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -2.097900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.09790 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1659.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 51.998000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 51.9980 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -40.080091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.0801 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 2.159091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.15909 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1681.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 54.606500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 54.6065 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -37.229000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.2290 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 2.754900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.75490 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1697.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 56.925200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.9252 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -38.811300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.8113 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 5.927600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.92760 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1713.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 57.124400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 57.1244 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -35.576000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.5760 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 7.723200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.72320 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1720.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 57.648000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 57.6480 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -31.989857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.9899 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 8.499857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.49986 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1730.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 59.823091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 59.8231 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -30.929727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.9297 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 4.887364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.88736 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1752.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 58.375818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 58.3758 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -25.289273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.2893 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 5.284545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.28455 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1774.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 60.408800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 60.4088 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -26.763700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.7637 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 0.931000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.931000 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1786.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 58.599818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 58.5998 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -31.044636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.0446 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 0.499091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.499091 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1801.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 54.409818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 54.4098 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -28.353818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.3538 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 2.338364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.33836 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1820.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 55.055727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 55.0557 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -25.251182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.2512 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -1.399636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.39964 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1837.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 56.060111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.0601 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -29.886778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.8868 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -3.385556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.38556 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1848.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 52.678091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 52.6781 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -31.066091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.0661 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -1.421364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.42136 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1862.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 50.916909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 50.9169 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -27.198455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.1985 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -2.588000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.58800 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1881.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 52.281857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 52.2819 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -27.911571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.9116 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -6.381429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.38143 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1891.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 52.085636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 52.0856 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -32.619273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.6193 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -6.370636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.37064 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1913.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 47.167133 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.1671 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -31.688067 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.6881 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -5.357200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.35720 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1931.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 48.624818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.6248 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -26.633727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.6337 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -8.398818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.39882 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1950.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 1960 SHOW: average of selected elements = 48.255833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.2558 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 1960 SHOW: average of selected elements = -27.143500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.1435 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 1960 SHOW: average of selected elements = -12.097333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.0973 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 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 $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> CNSsolve> evaluate ($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: 983 atoms have been selected out of 1960 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 983 atoms have been selected out of 1960 SELRPN: 1960 atoms have been selected out of 1960 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= 2949 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 983 exclusions and 0 interactions(1-4) %atoms " -1 -MET -HE3 " and " -1 -MET -HT3 " only 0.09 A apart %atoms " -7 -HIS -HB1 " and " -7 -HIS -HE1 " only 0.08 A apart %atoms " -9 -LEU -CB " and " -9 -LEU -HD21" only 0.09 A apart %atoms " -21 -CYS -HN " and " -21 -CYS -HB1 " only 0.07 A apart %atoms " -24 -VAL -HG22" and " -24 -VAL -HG23" only 0.08 A apart %atoms " -27 -TRP -HE1 " and " -27 -TRP -HZ2 " only 0.10 A apart %atoms " -31 -LEU -HB2 " and " -31 -LEU -HD23" only 0.06 A apart %atoms " -33 -LYS -HB2 " and " -33 -LYS -HZ1 " only 0.10 A apart %atoms " -42 -VAL -HN " and " -42 -VAL -HB " only 0.06 A apart %atoms " -52 -PRO -HB1 " and " -52 -PRO -HG2 " only 0.10 A apart %atoms " -53 -CYS -HA " and " -53 -CYS -HB1 " only 0.08 A apart %atoms " -54 -ARG -HD2 " and " -54 -ARG -HH22" only 0.10 A apart %atoms " -60 -PHE -HN " and " -60 -PHE -HB1 " only 0.09 A apart %atoms " -66 -LYS -HG2 " and " -66 -LYS -HD1 " only 0.10 A apart %atoms " -71 -LEU -HG " and " -71 -LEU -HD13" only 0.06 A apart %atoms " -75 -VAL -HA " and " -75 -VAL -HG22" only 0.08 A apart %atoms " -80 -LEU -HA " and " -80 -LEU -HB1 " only 0.07 A apart %atoms " -99 -LYS -HD1 " and " -99 -LYS -HZ3 " only 0.09 A apart %atoms " -121 -LYS -HG1 " and " -121 -LYS -HG2 " only 0.09 A apart NBONDS: found 118289 intra-atom interactions NBONDS: found 19 nonbonded violations %atoms " -29 -GLU -HN " and " -29 -GLU -HA " only 0.10 A apart %atoms " -42 -VAL -HB " and " -42 -VAL -HG12" only 0.08 A apart %atoms " -79 -GLU -HB1 " and " -79 -GLU -HG2 " only 0.08 A apart %atoms " -98 -LEU -HB1 " and " -98 -LEU -HD22" only 0.09 A apart NBONDS: found 117568 intra-atom interactions NBONDS: found 4 nonbonded violations NBONDS: found 112234 intra-atom interactions NBONDS: found 107822 intra-atom interactions NBONDS: found 109475 intra-atom interactions NBONDS: found 109611 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =516095.599 grad(E)=600.076 E(BOND)=77288.664 E(ANGL)=243054.105 | | E(VDW )=195752.830 | ------------------------------------------------------------------------------- NBONDS: found 110206 intra-atom interactions NBONDS: found 110035 intra-atom interactions NBONDS: found 109718 intra-atom interactions NBONDS: found 109840 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =195267.939 grad(E)=343.128 E(BOND)=28746.463 E(ANGL)=69756.063 | | E(VDW )=96765.413 | ------------------------------------------------------------------------------- NBONDS: found 109843 intra-atom interactions NBONDS: found 109823 intra-atom interactions NBONDS: found 109864 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =165994.634 grad(E)=320.498 E(BOND)=25109.648 E(ANGL)=54059.084 | | E(VDW )=86825.902 | ------------------------------------------------------------------------------- NBONDS: found 109841 intra-atom interactions NBONDS: found 109884 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =162525.814 grad(E)=317.637 E(BOND)=25606.149 E(ANGL)=52061.390 | | E(VDW )=84858.276 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =162060.456 grad(E)=316.636 E(BOND)=25333.450 E(ANGL)=51933.566 | | E(VDW )=84793.439 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 983 atoms have been selected out of 1960 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)=630394.481 E(kin)=907.693 temperature=309.781 | | Etotal =629486.788 grad(E)=584.968 E(BOND)=25333.450 E(ANGL)=51933.566 | | E(IMPR)=552219.772 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=415476.292 E(kin)=62816.115 temperature=21438.119 | | Etotal =352660.177 grad(E)=390.181 E(BOND)=51549.368 E(ANGL)=124342.971 | | E(IMPR)=176767.838 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 42.95029 -31.58725 6.15034 velocity [A/ps] : 0.74356 0.71751 -1.25272 ang. mom. [amu A/ps] :-127934.85400 79848.35186 284517.03694 kin. ener. [Kcal/mol] : 61.95503 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2949 NBONDS: found 109385 intra-atom interactions NBONDS: found 109025 intra-atom interactions NBONDS: found 109251 intra-atom interactions NBONDS: found 109307 intra-atom interactions NBONDS: found 109286 intra-atom interactions NBONDS: found 109316 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =313187.098 grad(E)=369.088 E(BOND)=41173.349 E(ANGL)=80037.476 | | E(IMPR)=141230.081 E(VDW )=50746.192 | ------------------------------------------------------------------------------- NBONDS: found 109564 intra-atom interactions NBONDS: found 109716 intra-atom interactions NBONDS: found 109696 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =212354.128 grad(E)=254.640 E(BOND)=23361.773 E(ANGL)=35388.573 | | E(IMPR)=102745.686 E(VDW )=50858.097 | ------------------------------------------------------------------------------- NBONDS: found 109705 intra-atom interactions NBONDS: found 109780 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =186010.670 grad(E)=269.655 E(BOND)=23144.680 E(ANGL)=33872.982 | | E(IMPR)=77801.599 E(VDW )=51191.409 | ------------------------------------------------------------------------------- NBONDS: found 109700 intra-atom interactions NBONDS: found 109693 intra-atom interactions NBONDS: found 109747 intra-atom interactions --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =155554.317 grad(E)=255.416 E(BOND)=22485.209 E(ANGL)=23690.722 | | E(IMPR)=61422.947 E(VDW )=47955.440 | ------------------------------------------------------------------------------- NBONDS: found 109714 intra-atom interactions NBONDS: found 109724 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =143689.361 grad(E)=253.281 E(BOND)=21347.072 E(ANGL)=19065.970 | | E(IMPR)=55765.127 E(VDW )=47511.192 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 983 atoms have been selected out of 1960 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)=144550.490 E(kin)=861.129 temperature=293.889 | | Etotal =143689.361 grad(E)=253.281 E(BOND)=21347.072 E(ANGL)=19065.970 | | E(IMPR)=55765.127 E(VDW )=47511.192 | ------------------------------------------------------------------------------- NBONDS: found 109746 intra-atom interactions NBONDS: found 109726 intra-atom interactions NBONDS: found 109768 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=141133.916 E(kin)=2841.265 temperature=969.677 | | Etotal =138292.651 grad(E)=257.670 E(BOND)=22326.560 E(ANGL)=18947.657 | | E(IMPR)=49868.891 E(VDW )=47149.544 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 42.97081 -31.57523 6.15885 velocity [A/ps] : 0.07512 0.00955 -0.07999 ang. mom. [amu A/ps] : 79969.76961 2584.43438 27.22726 kin. ener. [Kcal/mol] : 0.28507 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= 2949 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 3235 exclusions and 0 interactions(1-4) NBONDS: found 107516 intra-atom interactions NBONDS: found 108174 intra-atom interactions NBONDS: found 108090 intra-atom interactions NBONDS: found 108104 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =52772.647 grad(E)=52.162 E(BOND)=1701.216 E(ANGL)=14633.705 | | E(IMPR)=36431.928 E(VDW )=5.798 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =52685.199 grad(E)=51.981 E(BOND)=1700.222 E(ANGL)=14564.256 | | E(IMPR)=36414.946 E(VDW )=5.774 | ------------------------------------------------------------------------------- POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 983 atoms have been selected out of 1960 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)=53551.867 E(kin)=866.676 temperature=295.783 | | Etotal =52685.191 grad(E)=51.981 E(BOND)=1700.222 E(ANGL)=14564.249 | | E(IMPR)=36414.945 E(VDW )=5.774 | ------------------------------------------------------------------------------- NBONDS: found 108163 intra-atom interactions NBONDS: found 108102 intra-atom interactions NBONDS: found 108110 intra-atom interactions NBONDS: found 108128 intra-atom interactions NBONDS: found 108126 intra-atom interactions NBONDS: found 108155 intra-atom interactions NBONDS: found 108181 intra-atom interactions NBONDS: found 108113 intra-atom interactions NBONDS: found 108051 intra-atom interactions NBONDS: found 108186 intra-atom interactions NBONDS: found 108134 intra-atom interactions NBONDS: found 108088 intra-atom interactions NBONDS: found 108076 intra-atom interactions NBONDS: found 108120 intra-atom interactions NBONDS: found 108108 intra-atom interactions NBONDS: found 108106 intra-atom interactions NBONDS: found 108113 intra-atom interactions NBONDS: found 108082 intra-atom interactions NBONDS: found 108043 intra-atom interactions NBONDS: found 108065 intra-atom interactions NBONDS: found 108079 intra-atom interactions NBONDS: found 108086 intra-atom interactions NBONDS: found 108084 intra-atom interactions NBONDS: found 108074 intra-atom interactions NBONDS: found 108058 intra-atom interactions NBONDS: found 108059 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=4809.163 E(kin)=1128.153 temperature=385.020 | | Etotal =3681.010 grad(E)=88.111 E(BOND)=1692.009 E(ANGL)=731.534 | | E(IMPR)=1256.939 E(VDW )=0.528 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 42.96589 -31.57898 6.15062 velocity [A/ps] : -0.21398 -0.01245 -0.29484 ang. mom. [amu A/ps] : 4793.40580 -19846.64966 -47117.10123 kin. ener. [Kcal/mol] : 3.12181 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= 2949 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 3235 exclusions and 0 interactions(1-4) NBONDS: found 108053 intra-atom interactions NBONDS: found 108062 intra-atom interactions NBONDS: found 108074 intra-atom interactions NBONDS: found 108087 intra-atom interactions NBONDS: found 108078 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =742.744 grad(E)=26.107 E(BOND)=195.061 E(ANGL)=364.557 | | E(DIHE)=94.298 E(IMPR)=29.609 E(VDW )=59.219 | ------------------------------------------------------------------------------- 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: 983 atoms have been selected out of 1960 CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$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)=1626.854 E(kin)=884.125 temperature=301.737 | | Etotal =742.730 grad(E)=26.107 E(BOND)=195.054 E(ANGL)=364.550 | | E(DIHE)=94.298 E(IMPR)=29.609 E(VDW )=59.219 | ------------------------------------------------------------------------------- NBONDS: found 108104 intra-atom interactions NBONDS: found 108077 intra-atom interactions NBONDS: found 108070 intra-atom interactions NBONDS: found 108079 intra-atom interactions NBONDS: found 108109 intra-atom interactions NBONDS: found 108062 intra-atom interactions NBONDS: found 108023 intra-atom interactions NBONDS: found 108031 intra-atom interactions NBONDS: found 107996 intra-atom interactions NBONDS: found 108040 intra-atom interactions NBONDS: found 108060 intra-atom interactions NBONDS: found 108096 intra-atom interactions NBONDS: found 108079 intra-atom interactions NBONDS: found 108064 intra-atom interactions NBONDS: found 108076 intra-atom interactions NBONDS: found 108104 intra-atom interactions NBONDS: found 108106 intra-atom interactions NBONDS: found 108062 intra-atom interactions NBONDS: found 108045 intra-atom interactions NBONDS: found 108059 intra-atom interactions NBONDS: found 108055 intra-atom interactions NBONDS: found 108074 intra-atom interactions NBONDS: found 108090 intra-atom interactions NBONDS: found 108065 intra-atom interactions NBONDS: found 108062 intra-atom interactions NBONDS: found 108031 intra-atom interactions NBONDS: found 108059 intra-atom interactions NBONDS: found 108097 intra-atom interactions NBONDS: found 108057 intra-atom interactions NBONDS: found 108075 intra-atom interactions NBONDS: found 108027 intra-atom interactions NBONDS: found 107987 intra-atom interactions NBONDS: found 108029 intra-atom interactions NBONDS: found 108082 intra-atom interactions NBONDS: found 108060 intra-atom interactions NBONDS: found 108026 intra-atom interactions NBONDS: found 108042 intra-atom interactions NBONDS: found 108074 intra-atom interactions NBONDS: found 108089 intra-atom interactions NBONDS: found 108049 intra-atom interactions NBONDS: found 108054 intra-atom interactions NBONDS: found 108089 intra-atom interactions NBONDS: found 108079 intra-atom interactions NBONDS: found 108098 intra-atom interactions NBONDS: found 108094 intra-atom interactions NBONDS: found 108109 intra-atom interactions NBONDS: found 108100 intra-atom interactions NBONDS: found 108084 intra-atom interactions NBONDS: found 108069 intra-atom interactions NBONDS: found 108068 intra-atom interactions NBONDS: found 108092 intra-atom interactions NBONDS: found 108130 intra-atom interactions NBONDS: found 108131 intra-atom interactions NBONDS: found 108147 intra-atom interactions NBONDS: found 108083 intra-atom interactions NBONDS: found 108109 intra-atom interactions NBONDS: found 108140 intra-atom interactions NBONDS: found 108106 intra-atom interactions NBONDS: found 108064 intra-atom interactions NBONDS: found 108118 intra-atom interactions NBONDS: found 108102 intra-atom interactions NBONDS: found 108085 intra-atom interactions NBONDS: found 108094 intra-atom interactions NBONDS: found 108098 intra-atom interactions NBONDS: found 108137 intra-atom interactions NBONDS: found 108130 intra-atom interactions NBONDS: found 108127 intra-atom interactions NBONDS: found 108135 intra-atom interactions NBONDS: found 108115 intra-atom interactions NBONDS: found 108092 intra-atom interactions NBONDS: found 108082 intra-atom interactions NBONDS: found 108059 intra-atom interactions NBONDS: found 108075 intra-atom interactions NBONDS: found 108082 intra-atom interactions NBONDS: found 108076 intra-atom interactions NBONDS: found 108103 intra-atom interactions NBONDS: found 108097 intra-atom interactions NBONDS: found 108124 intra-atom interactions NBONDS: found 108091 intra-atom interactions NBONDS: found 108069 intra-atom interactions NBONDS: found 108024 intra-atom interactions NBONDS: found 108050 intra-atom interactions NBONDS: found 108077 intra-atom interactions NBONDS: found 108086 intra-atom interactions NBONDS: found 108119 intra-atom interactions NBONDS: found 108152 intra-atom interactions NBONDS: found 108139 intra-atom interactions NBONDS: found 108115 intra-atom interactions NBONDS: found 108079 intra-atom interactions NBONDS: found 108055 intra-atom interactions NBONDS: found 108040 intra-atom interactions NBONDS: found 108017 intra-atom interactions NBONDS: found 108041 intra-atom interactions NBONDS: found 108056 intra-atom interactions NBONDS: found 108071 intra-atom interactions NBONDS: found 108103 intra-atom interactions NBONDS: found 108119 intra-atom interactions NBONDS: found 108132 intra-atom interactions NBONDS: found 108113 intra-atom interactions NBONDS: found 108094 intra-atom interactions NBONDS: found 108098 intra-atom interactions NBONDS: found 108049 intra-atom interactions NBONDS: found 108023 intra-atom interactions NBONDS: found 108043 intra-atom interactions NBONDS: found 108058 intra-atom interactions NBONDS: found 108078 intra-atom interactions NBONDS: found 108087 intra-atom interactions NBONDS: found 108100 intra-atom interactions NBONDS: found 108099 intra-atom interactions NBONDS: found 108069 intra-atom interactions NBONDS: found 108042 intra-atom interactions NBONDS: found 108048 intra-atom interactions NBONDS: found 108025 intra-atom interactions NBONDS: found 108024 intra-atom interactions NBONDS: found 108034 intra-atom interactions NBONDS: found 108069 intra-atom interactions NBONDS: found 108094 intra-atom interactions NBONDS: found 108098 intra-atom interactions NBONDS: found 108061 intra-atom interactions NBONDS: found 108042 intra-atom interactions NBONDS: found 108041 intra-atom interactions NBONDS: found 108045 intra-atom interactions NBONDS: found 108068 intra-atom interactions NBONDS: found 108084 intra-atom interactions NBONDS: found 108086 intra-atom interactions NBONDS: found 108090 intra-atom interactions NBONDS: found 108096 intra-atom interactions NBONDS: found 108109 intra-atom interactions NBONDS: found 108126 intra-atom interactions NBONDS: found 108121 intra-atom interactions NBONDS: found 108117 intra-atom interactions NBONDS: found 108100 intra-atom interactions NBONDS: found 108126 intra-atom interactions NBONDS: found 108092 intra-atom interactions NBONDS: found 108079 intra-atom interactions NBONDS: found 108086 intra-atom interactions NBONDS: found 108046 intra-atom interactions NBONDS: found 108103 intra-atom interactions NBONDS: found 108142 intra-atom interactions NBONDS: found 108180 intra-atom interactions NBONDS: found 108147 intra-atom interactions NBONDS: found 108115 intra-atom interactions NBONDS: found 108111 intra-atom interactions NBONDS: found 108145 intra-atom interactions NBONDS: found 108123 intra-atom interactions NBONDS: found 108074 intra-atom interactions NBONDS: found 108074 intra-atom interactions NBONDS: found 108060 intra-atom interactions NBONDS: found 108062 intra-atom interactions NBONDS: found 108083 intra-atom interactions NBONDS: found 108091 intra-atom interactions NBONDS: found 108085 intra-atom interactions NBONDS: found 108081 intra-atom interactions NBONDS: found 108102 intra-atom interactions NBONDS: found 108105 intra-atom interactions NBONDS: found 108055 intra-atom interactions NBONDS: found 108019 intra-atom interactions NBONDS: found 107995 intra-atom interactions NBONDS: found 108010 intra-atom interactions NBONDS: found 108027 intra-atom interactions NBONDS: found 108060 intra-atom interactions NBONDS: found 108104 intra-atom interactions NBONDS: found 108131 intra-atom interactions NBONDS: found 108137 intra-atom interactions NBONDS: found 108122 intra-atom interactions NBONDS: found 108103 intra-atom interactions NBONDS: found 108073 intra-atom interactions NBONDS: found 108053 intra-atom interactions NBONDS: found 108023 intra-atom interactions NBONDS: found 107997 intra-atom interactions NBONDS: found 107980 intra-atom interactions NBONDS: found 107996 intra-atom interactions NBONDS: found 108011 intra-atom interactions NBONDS: found 108028 intra-atom interactions NBONDS: found 108052 intra-atom interactions NBONDS: found 108080 intra-atom interactions NBONDS: found 108112 intra-atom interactions NBONDS: found 108107 intra-atom interactions NBONDS: found 108091 intra-atom interactions NBONDS: found 108077 intra-atom interactions NBONDS: found 108062 intra-atom interactions NBONDS: found 108034 intra-atom interactions NBONDS: found 108016 intra-atom interactions NBONDS: found 108027 intra-atom interactions NBONDS: found 108030 intra-atom interactions NBONDS: found 108045 intra-atom interactions NBONDS: found 108068 intra-atom interactions NBONDS: found 108079 intra-atom interactions NBONDS: found 108098 intra-atom interactions NBONDS: found 108098 intra-atom interactions NBONDS: found 108086 intra-atom interactions NBONDS: found 108071 intra-atom interactions NBONDS: found 108050 intra-atom interactions NBONDS: found 108034 intra-atom interactions NBONDS: found 108025 intra-atom interactions NBONDS: found 108036 intra-atom interactions NBONDS: found 108044 intra-atom interactions NBONDS: found 108075 intra-atom interactions NBONDS: found 108091 intra-atom interactions NBONDS: found 108116 intra-atom interactions NBONDS: found 108117 intra-atom interactions NBONDS: found 108096 intra-atom interactions NBONDS: found 108078 intra-atom interactions NBONDS: found 108063 intra-atom interactions NBONDS: found 108033 intra-atom interactions NBONDS: found 108024 intra-atom interactions NBONDS: found 108024 intra-atom interactions NBONDS: found 108024 intra-atom interactions NBONDS: found 108037 intra-atom interactions NBONDS: found 108079 intra-atom interactions NBONDS: found 108110 intra-atom interactions NBONDS: found 108120 intra-atom interactions NBONDS: found 108092 intra-atom interactions NBONDS: found 108072 intra-atom interactions NBONDS: found 108058 intra-atom interactions NBONDS: found 108035 intra-atom interactions NBONDS: found 108022 intra-atom interactions NBONDS: found 108046 intra-atom interactions NBONDS: found 108052 intra-atom interactions NBONDS: found 108080 intra-atom interactions NBONDS: found 108106 intra-atom interactions NBONDS: found 108112 intra-atom interactions NBONDS: found 108103 intra-atom interactions NBONDS: found 108101 intra-atom interactions NBONDS: found 108087 intra-atom interactions NBONDS: found 108066 intra-atom interactions NBONDS: found 108050 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=12306.457 E(kin)=3553.843 temperature=1212.869 | | Etotal =8752.613 grad(E)=124.034 E(BOND)=7303.367 E(ANGL)=491.922 | | E(DIHE)=17.535 E(IMPR)=889.099 E(VDW )=50.690 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 43.16598 -31.41982 5.58057 velocity [A/ps] : -0.43993 -1.30844 -0.79753 ang. mom. [amu A/ps] : 16477.19716 2546.51099 -10670.90745 kin. ener. [Kcal/mol] : 3.10062 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= 2949 NBONDS: found 108059 intra-atom interactions NBONDS: found 108061 intra-atom interactions NBONDS: found 108100 intra-atom interactions NBONDS: found 108080 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =356.824 grad(E)=17.758 E(BOND)=33.582 E(ANGL)=240.655 | | E(DIHE)=16.897 E(IMPR)=14.864 E(VDW )=50.827 | ------------------------------------------------------------------------------- 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. ( 54 NE | 54 HE ) 1.160 0.980 0.180 32.258 1000.000 Number of violations greater 0.020: 1 RMS deviation= 0.006 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 54 CD | 54 NE | 54 HE ) 97.681 118.099 -20.418 63.496 500.000 ( 54 HE | 54 NE | 54 CZ ) 138.114 119.249 18.865 54.207 500.000 Number of violations greater 5.000: 2 RMS deviation= 0.838 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end SELRPN: 0 atoms have been selected out of 1960 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 1960 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 1960 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: 977 atoms have been selected out of 1960 SHOW: average of selected elements = 0.000000 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 983 atoms have been selected out of 1960 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: 983 atoms have been selected out of 1960 SHOW: sum over selected elements = 983.000000 NEXTCD: condition evaluated as false CNSsolve> CNSsolve> set remarks=reset end CNSsolve> CNSsolve> buffer message BUFFER> to=remarks BUFFER> dump BUFFER> end CNSsolve> CNSsolve> write coordinates output=&coordinate_outfile end ASSFIL: file 1xxx_20_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 1238676 current use = 0 bytes HEAP: maximum overhead = 928 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 1238676 bytes Maximum dynamic memory overhead: 928 bytes Program started at: 01:19:54 on 11-Sep-04 Program stopped at: 01:20:19 on 11-Sep-04 CPU time used: 25.0900 seconds ============================================================