============================================================ | | | 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: 01:19:02 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_19.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_19_cns.pdb"; DEFINE>) CNSsolve> CNSsolve> checkversion 1.1 Program version= 1.1 File version= 1.1 CNSsolve> CNSsolve> evaluate ($log_level=verbose) Assuming literal string "VERBOSE" EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string) CNSsolve> evaluate ($par_nonbonded="PROLSQ") EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string) CNSsolve> CNSsolve> !@generateProtonsJFD.inp CNSsolve> CNSsolve>{===========================================================================} CNSsolve>{ things below this line do not need to be changed } CNSsolve>{===========================================================================} CNSsolve> CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003 CNSsolve>remarks by jfd to include a fes residue CNSsolve> CNSsolve>!@generate_tmoc.inp CNSsolve> CNSsolve>topology reset end CNSsolve>structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000) -> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000) -> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000) -> NNB= 0(MAXNB= 40000) CNSsolve> CNSsolve>topology RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.pro opened. RTFRDR>remark file topallhdg.pro version 5.3 date 23-Sept-02 RTFRDR>remark for file parallhdg.pro version 5.3 date 13-Feb-02 or later RTFRDR>remark Geometric energy function parameters for distance geometry and RTFRDR>remark simulated annealing. RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris RTFRDR>remark This file contains modifications from M. Williams, UCL London RTFRDR>remark Last modification 16-Sept-02 RTFRDR> RTFRDR>set echo off message off end RTFRDR>end CNSsolve> CNSsolve>! no chain id. CNSsolve>segment name=" " SEGMENT> chain CHAIN> @TOPPAR:topallhdg5.3.pep CHAIN>REMARKS TOPH19.pep -MACRO for protein sequence CHAIN>SET ECHO=FALSE END CHAIN> sequence SEQUENCE> @1xxx.seq SEQUENCE>MET SEQUence-element (terminate with END) =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 19 COOR>ATOM 4051 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>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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 2.135111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.13511 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 0.722222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.722222 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -1.894889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.89489 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 4.637400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.63740 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -2.292800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.29280 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -0.303600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.303600 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 8.312600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.31260 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -2.740533 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.74053 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 1.029533 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.02953 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 6.946733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.94673 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -7.407800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.40780 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 3.983800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.98380 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 11.530067 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.5301 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -8.740933 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.74093 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 1.679800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.67980 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 10.136800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.1368 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -14.334933 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.3349 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 4.596333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.59633 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 14.675733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.6757 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -14.498267 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.4983 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 2.686267 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.68627 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 16.514800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.5148 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -18.462733 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.4627 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 7.891467 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.89147 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 14.473182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.4732 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -21.737273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.7373 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 6.813636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.81364 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 14.681182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.6812 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -24.253182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.2532 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.097545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.0975 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 17.490900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.4909 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -27.372200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.3722 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 8.763400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.76340 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 16.935286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.9353 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -30.531429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.5314 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 11.451714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.4517 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 17.455889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.4559 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -34.271889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.2719 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 12.902222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.9022 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 13.497273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.4973 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -34.753273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.7533 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 14.040545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.0405 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 10.331909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.3319 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -35.634273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.6343 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.182909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.1829 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 9.881600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.88160 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -39.467600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.4676 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 10.065200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.0652 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 10.914091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.9141 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -40.929091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.9291 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 13.047545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.0475 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 7.523500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.52350 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -43.826400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -43.8264 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 14.764600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.7646 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 7.814273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.81427 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -42.193364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -42.1934 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 18.807364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.8074 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 7.764000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.76400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -46.049429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -46.0494 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 20.557429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.5574 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 6.227556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.22756 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -46.062000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -46.0620 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 24.057222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.0572 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 9.209867 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.20987 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -49.100400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -49.1004 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 25.453133 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.4531 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 5.905727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.90573 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -47.442455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -47.4425 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 29.505000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.5050 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 1.446900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.44690 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -47.662100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -47.6621 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 30.216300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.2163 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 2.915091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.91509 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -44.341182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -44.3412 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 33.448636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.4486 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 5.058091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.05809 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -43.011273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -43.0113 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 29.444364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.4444 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 0.127636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.127636 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = -44.482682 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -44.4827 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 24.802591 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.8026 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -1.275100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.27510 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -41.923900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.9239 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 29.260400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.2604 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 2.773909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.77391 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -39.044455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.0445 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 30.606364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.6064 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 3.181364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.18136 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -38.482000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.4820 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 25.241455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.2415 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -1.666909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.66691 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -39.569091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.5691 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 25.018273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.0183 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -1.311545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.31155 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -36.222455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.2225 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 29.058727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.0587 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 1.917182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.91718 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -33.589636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.5896 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 26.432000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.4320 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -1.151143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.15114 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -34.636000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.6360 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 23.119000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.1190 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -5.081800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.08180 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -34.388800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.3888 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 24.530300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.5303 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -2.737727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.73773 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -30.345273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.3453 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 26.929182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.9292 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -1.333222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.33322 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -29.962667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.9627 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 23.270889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.2709 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -5.800364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.80036 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -29.863091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.8631 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 21.440364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.4404 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -1.945545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.94555 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -32.470000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.4700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 19.125182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.1252 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -3.054727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.05473 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -35.545091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.5451 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 15.272455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.2725 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -2.606900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.60690 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -38.828300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.8283 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 17.582900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.5829 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -1.143400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.14340 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -41.679900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.6799 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 14.774500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.7745 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -2.614400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.61440 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -45.293200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -45.2932 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 16.766500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.7665 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 0.241900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.241900 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -48.065200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -48.0652 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 14.128600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.1286 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -1.831833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.83183 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -50.809556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -50.8096 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 17.840222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.8402 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 2.346000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.34600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -54.251636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -54.2516 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 14.865545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.8655 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 2.442857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.44286 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -57.878429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -57.8784 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 14.985286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.9853 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 5.451444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.45144 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -60.798556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -60.7986 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 15.909333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.9093 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 0.602500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.602500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = -61.551818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -61.5518 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 13.848682 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.8487 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 3.647625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.64763 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -59.960000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -59.9600 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 10.969750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.9698 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 5.414800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.41480 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -59.385800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -59.3858 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 7.687400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.68740 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 4.306625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.30662 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -58.454625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -58.4546 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 4.898875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.89888 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 2.845625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.84563 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -55.840750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -55.8408 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 7.129375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.12938 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1960 SHOW: average of selected elements = 8.359286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.35929 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1960 SHOW: average of selected elements = -54.675571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -54.6756 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1960 SHOW: average of selected elements = 8.106714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.10671 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 7.064389 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.06439 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -53.517444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -53.5174 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 2.148000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.14800 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 3.837636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.83764 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -50.569727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -50.5697 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 5.495000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.49500 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 6.895571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.89557 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -49.729429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -49.7294 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 8.171286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.17129 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 8.938125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.93813 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -48.129375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -48.1294 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 5.786000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.78600 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 4.759278 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.75928 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -46.180056 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -46.1801 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 2.133611 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.13361 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 3.711500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.71150 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -44.811944 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -44.8119 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 9.352667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.35267 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 7.908143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.90814 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -43.212429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -43.2124 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 7.882571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.88257 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 7.908000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.90800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -41.426700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.4267 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 3.971100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.97110 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 3.458364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.45836 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -40.781273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.7813 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 4.755000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.75500 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 5.510857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.51086 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -39.017714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.0177 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 8.269571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.26957 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 9.437818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.43782 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -36.919364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.9194 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 6.368545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.36855 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 4.804364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.80436 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -36.180364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.1804 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 3.475636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.47564 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 2.407364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.40736 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -35.424091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.4241 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 7.593000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.59300 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 5.226125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.22613 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -32.544875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.5449 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 9.936375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.93638 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 1.706900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.70690 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -31.703600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.7036 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 11.255300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.2553 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 1.736000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.73600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -35.618400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.6184 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 12.372800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.3728 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 2.743455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.74345 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -36.910545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.9105 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 16.687364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.6874 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 3.306389 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.30639 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -39.991167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.9912 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 13.175667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.1757 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 3.225727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.22573 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -43.204455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -43.2045 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 18.720818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.7208 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 4.816818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.81682 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -48.387364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -48.3874 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 17.864000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.8640 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 2.265700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.26570 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -49.781900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -49.7819 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 20.303600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.3036 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 4.330300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.33030 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -53.819200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -53.8192 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 20.656900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.6569 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -0.002636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.263636E-02 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -55.848364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -55.8484 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 20.976455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.9765 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 3.376000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.37600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -59.041400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -59.0414 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 21.521600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.5216 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 4.421727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.42173 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -56.868909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -56.8689 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 25.387818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.3878 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 0.869364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.869364 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -53.732273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -53.7323 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 26.337364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.3374 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -2.319273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.31927 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -58.392000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -58.3920 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 24.486909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.4869 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -3.934667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.93467 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -55.008667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -55.0087 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 27.697778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.6978 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -3.645800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.64580 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -51.941100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -51.9411 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 25.431700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.4317 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -5.265286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.26529 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -53.809286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -53.8093 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 22.574286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.5743 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -8.226556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.22656 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -55.739778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -55.7398 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 24.540889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.5409 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -8.796300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.79630 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -51.179900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -51.1799 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 25.848800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.8488 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = -7.982045 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.98205 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = -47.885227 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -47.8852 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 21.572955 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.5730 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -10.751571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.7516 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -53.626571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -53.6266 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 20.930714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.9307 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -7.633545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.63355 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -54.052636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -54.0526 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 18.656909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.6569 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -9.168727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.16873 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -59.077273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -59.0773 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 16.850455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.8505 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -7.449714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.44971 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -57.004429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -57.0044 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 13.971857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.9719 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1960 CNSsolve> do (y=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -3.646700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.64670 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -56.690000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -56.6900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 13.832000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.8320 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -2.159875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.15988 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -54.579500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -54.5795 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 11.168750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.1688 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -5.039636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.03964 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -51.885000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -51.8850 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 13.295000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.2950 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -2.675556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.67556 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -49.112333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -49.1123 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 9.865667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.86567 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -6.163300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.16330 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -45.307800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -45.3078 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 14.210600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.2106 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -4.490778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.49078 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -41.580722 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.5807 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 10.601333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.6013 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -6.775000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.77500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -39.416545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.4165 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 15.311091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.3111 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -7.674364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.67436 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -34.509182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.5092 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 13.543818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.5438 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -7.447818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.44782 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -32.227818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.2278 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 17.882364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.8824 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -8.465600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.46560 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -36.674400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.6744 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 18.918400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.9184 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -11.496818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.4968 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -35.642273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.6423 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 17.539091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.5391 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -12.144545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.1445 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -40.675909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.6759 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 15.560545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.5605 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -10.719909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.7199 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -38.486727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.4867 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.422364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.4224 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -9.691100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.69110 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -42.150000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -42.1500 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 9.757400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.75740 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -10.983273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.9833 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -47.026727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -47.0267 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.207818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.2078 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -8.161200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.16120 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -48.923400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -48.9234 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 8.408900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.40890 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -7.943300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.94330 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -53.032900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -53.0329 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 9.497300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.49730 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -4.747800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.74780 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -53.585200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -53.5852 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 7.698800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.69880 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -1.772000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.77200 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -53.216000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -53.2160 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 5.891571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.89157 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -3.628455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.62845 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -52.766273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -52.7663 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 1.882727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.88273 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 0.523182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.523182 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -50.355182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -50.3552 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -0.796545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.796545 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -4.053800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.05380 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -49.829700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -49.8297 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -2.840100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.84010 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -6.400455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.40045 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -49.143364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -49.1434 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 1.158364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.15836 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -1.908636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.90864 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -46.398273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -46.3983 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 2.349091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.34909 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -2.293455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.29345 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -44.058091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -44.0581 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -1.684091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.68409 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -7.143444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.14344 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -44.250778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -44.2508 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -0.124556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.124556 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -5.562182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.56218 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -43.278273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -43.2783 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 3.790455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.79045 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -3.115455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.11545 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -40.425727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.4257 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 1.339091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.33909 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -6.549571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.54957 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -39.099000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.0990 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -0.425286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.425286 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -9.602182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.60218 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -40.125455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.1255 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 2.583636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.58364 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -6.263600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.26360 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -36.808533 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.8085 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 5.553600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.55360 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -5.753727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.75373 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -34.710455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.7105 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -0.103455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.103455 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 6 atoms have been selected out of 1960 SHOW: average of selected elements = -8.810500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.81050 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 1960 SHOW: average of selected elements = -32.072167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.0722 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 1960 SHOW: average of selected elements = 0.680333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.680333 (real) CNSsolve> CNSsolve> do (x=$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 " -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 " -106 -LYS -CB " and " -106 -LYS -HD2 " only 0.09 A apart %atoms " -111 -LYS -CA " and " -111 -LYS -HZ1 " only 0.09 A apart %atoms " -121 -LYS -HG1 " and " -121 -LYS -HG2 " only 0.09 A apart NBONDS: found 116162 intra-atom interactions NBONDS: found 20 nonbonded violations %atoms " -74 -LYS -HB1 " and " -74 -LYS -HZ3 " only 0.08 A apart %atoms " -123 -LEU -HD12" and " -123 -LEU -HD21" only 0.05 A apart NBONDS: found 115067 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -73 -LEU -CG " and " -73 -LEU -HD12" only 0.10 A apart NBONDS: found 108874 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 105129 intra-atom interactions NBONDS: found 106364 intra-atom interactions NBONDS: found 106668 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =487855.554 grad(E)=575.888 E(BOND)=73129.881 E(ANGL)=230150.946 | | E(VDW )=184574.726 | ------------------------------------------------------------------------------- NBONDS: found 107144 intra-atom interactions NBONDS: found 107220 intra-atom interactions NBONDS: found 107287 intra-atom interactions NBONDS: found 107343 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =169814.386 grad(E)=329.489 E(BOND)=27285.518 E(ANGL)=55437.174 | | E(VDW )=87091.694 | ------------------------------------------------------------------------------- NBONDS: found 107320 intra-atom interactions NBONDS: found 107356 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =150672.990 grad(E)=311.672 E(BOND)=24308.316 E(ANGL)=45613.352 | | E(VDW )=80751.322 | ------------------------------------------------------------------------------- NBONDS: found 107312 intra-atom interactions NBONDS: found 107348 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =148223.963 grad(E)=312.689 E(BOND)=25802.360 E(ANGL)=44616.433 | | E(VDW )=77805.170 | ------------------------------------------------------------------------------- NBONDS: found 107327 intra-atom interactions NBONDS: found 107324 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0007 ----------------------- | Etotal =145920.780 grad(E)=308.415 E(BOND)=24616.482 E(ANGL)=43583.572 | | E(VDW )=77720.726 | ------------------------------------------------------------------------------- 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)=571266.045 E(kin)=907.693 temperature=309.781 | | Etotal =570358.352 grad(E)=561.557 E(BOND)=24616.482 E(ANGL)=43583.572 | | E(IMPR)=502158.298 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=376568.838 E(kin)=55761.930 temperature=19030.641 | | Etotal =320806.908 grad(E)=363.323 E(BOND)=44106.745 E(ANGL)=108168.746 | | E(IMPR)=168531.417 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.53118 -41.89492 13.21541 velocity [A/ps] : -1.02452 0.16911 -0.97997 ang. mom. [amu A/ps] : 58883.62118-401430.22816 -39992.75694 kin. ener. [Kcal/mol] : 47.89482 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2949 NBONDS: found 106817 intra-atom interactions NBONDS: found 106574 intra-atom interactions NBONDS: found 106719 intra-atom interactions NBONDS: found 106718 intra-atom interactions NBONDS: found 107083 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =289198.275 grad(E)=356.458 E(BOND)=39026.466 E(ANGL)=69492.245 | | E(IMPR)=130681.842 E(VDW )=49997.723 | ------------------------------------------------------------------------------- NBONDS: found 107159 intra-atom interactions NBONDS: found 107269 intra-atom interactions NBONDS: found 107322 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =207080.382 grad(E)=259.450 E(BOND)=23538.584 E(ANGL)=36893.971 | | E(IMPR)=96070.621 E(VDW )=50577.206 | ------------------------------------------------------------------------------- NBONDS: found 107408 intra-atom interactions NBONDS: found 107384 intra-atom interactions NBONDS: found 107385 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =177364.428 grad(E)=266.186 E(BOND)=23048.002 E(ANGL)=33086.391 | | E(IMPR)=71485.863 E(VDW )=49744.171 | ------------------------------------------------------------------------------- NBONDS: found 107428 intra-atom interactions NBONDS: found 107447 intra-atom interactions NBONDS: found 107444 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =149728.925 grad(E)=252.677 E(BOND)=21033.047 E(ANGL)=21948.716 | | E(IMPR)=58937.809 E(VDW )=47809.354 | ------------------------------------------------------------------------------- NBONDS: found 107442 intra-atom interactions NBONDS: found 107457 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =141996.472 grad(E)=257.274 E(BOND)=21423.370 E(ANGL)=22409.219 | | E(IMPR)=50036.877 E(VDW )=48127.006 | ------------------------------------------------------------------------------- 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)=142857.601 E(kin)=861.129 temperature=293.889 | | Etotal =141996.472 grad(E)=257.274 E(BOND)=21423.370 E(ANGL)=22409.219 | | E(IMPR)=50036.877 E(VDW )=48127.006 | ------------------------------------------------------------------------------- NBONDS: found 107517 intra-atom interactions NBONDS: found 107522 intra-atom interactions NBONDS: found 107475 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=134093.507 E(kin)=6044.662 temperature=2062.945 | | Etotal =128048.846 grad(E)=260.394 E(BOND)=22712.224 E(ANGL)=17700.784 | | E(IMPR)=40612.747 E(VDW )=47023.091 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.54723 -41.88977 13.22461 velocity [A/ps] : 0.04897 -0.40618 -0.61015 ang. mom. [amu A/ps] : -70556.79767 10732.41807 39201.06323 kin. ener. [Kcal/mol] : 12.67896 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 105214 intra-atom interactions NBONDS: found 105607 intra-atom interactions NBONDS: found 105553 intra-atom interactions NBONDS: found 105630 intra-atom interactions NBONDS: found 105630 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =46073.164 grad(E)=46.827 E(BOND)=1652.844 E(ANGL)=11460.943 | | E(IMPR)=32957.445 E(VDW )=1.932 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =45884.810 grad(E)=45.301 E(BOND)=1620.428 E(ANGL)=11382.479 | | E(IMPR)=32879.925 E(VDW )=1.978 | ------------------------------------------------------------------------------- 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)=46751.485 E(kin)=866.676 temperature=295.783 | | Etotal =45884.809 grad(E)=45.301 E(BOND)=1620.427 E(ANGL)=11382.479 | | E(IMPR)=32879.925 E(VDW )=1.978 | ------------------------------------------------------------------------------- NBONDS: found 105618 intra-atom interactions NBONDS: found 105588 intra-atom interactions NBONDS: found 105621 intra-atom interactions NBONDS: found 105622 intra-atom interactions NBONDS: found 105618 intra-atom interactions NBONDS: found 105660 intra-atom interactions NBONDS: found 105724 intra-atom interactions NBONDS: found 105652 intra-atom interactions NBONDS: found 105620 intra-atom interactions NBONDS: found 105614 intra-atom interactions NBONDS: found 105673 intra-atom interactions NBONDS: found 105735 intra-atom interactions NBONDS: found 105696 intra-atom interactions NBONDS: found 105596 intra-atom interactions NBONDS: found 105574 intra-atom interactions NBONDS: found 105531 intra-atom interactions NBONDS: found 105575 intra-atom interactions NBONDS: found 105623 intra-atom interactions NBONDS: found 105672 intra-atom interactions NBONDS: found 105666 intra-atom interactions NBONDS: found 105629 intra-atom interactions NBONDS: found 105638 intra-atom interactions NBONDS: found 105619 intra-atom interactions NBONDS: found 105627 intra-atom interactions NBONDS: found 105645 intra-atom interactions NBONDS: found 105657 intra-atom interactions NBONDS: found 105599 intra-atom interactions NBONDS: found 105585 intra-atom interactions NBONDS: found 105583 intra-atom interactions NBONDS: found 105607 intra-atom interactions NBONDS: found 105608 intra-atom interactions NBONDS: found 105614 intra-atom interactions NBONDS: found 105625 intra-atom interactions NBONDS: found 105624 intra-atom interactions NBONDS: found 105624 intra-atom interactions NBONDS: found 105621 intra-atom interactions NBONDS: found 105586 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=3565.056 E(kin)=1968.492 temperature=671.814 | | Etotal =1596.564 grad(E)=30.317 E(BOND)=102.198 E(ANGL)=1226.096 | | E(IMPR)=265.304 E(VDW )=2.966 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.54825 -41.89009 13.22044 velocity [A/ps] : -0.05343 0.00354 0.34951 ang. mom. [amu A/ps] : -39128.98132 -19855.42412 1002.82061 kin. ener. [Kcal/mol] : 2.93745 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 105584 intra-atom interactions NBONDS: found 105609 intra-atom interactions NBONDS: found 105628 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =4783.613 grad(E)=341.523 E(BOND)=14.069 E(ANGL)=306.474 | | E(DIHE)=98.920 E(IMPR)=4283.300 E(VDW )=80.849 | ------------------------------------------------------------------------------- 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)=1399.583 E(kin)=884.125 temperature=301.737 | | Etotal =515.458 grad(E)=19.781 E(BOND)=14.069 E(ANGL)=306.474 | | E(DIHE)=98.920 E(IMPR)=15.146 E(VDW )=80.849 | ------------------------------------------------------------------------------- NBONDS: found 105627 intra-atom interactions NBONDS: found 105649 intra-atom interactions NBONDS: found 105678 intra-atom interactions NBONDS: found 105639 intra-atom interactions NBONDS: found 105619 intra-atom interactions NBONDS: found 105593 intra-atom interactions NBONDS: found 105571 intra-atom interactions NBONDS: found 105569 intra-atom interactions NBONDS: found 105600 intra-atom interactions NBONDS: found 105630 intra-atom interactions NBONDS: found 105646 intra-atom interactions NBONDS: found 105627 intra-atom interactions NBONDS: found 105629 intra-atom interactions NBONDS: found 105604 intra-atom interactions NBONDS: found 105597 intra-atom interactions NBONDS: found 105576 intra-atom interactions NBONDS: found 105569 intra-atom interactions NBONDS: found 105571 intra-atom interactions NBONDS: found 105562 intra-atom interactions NBONDS: found 105578 intra-atom interactions NBONDS: found 105590 intra-atom interactions NBONDS: found 105606 intra-atom interactions NBONDS: found 105605 intra-atom interactions NBONDS: found 105626 intra-atom interactions NBONDS: found 105631 intra-atom interactions NBONDS: found 105644 intra-atom interactions NBONDS: found 105661 intra-atom interactions NBONDS: found 105627 intra-atom interactions NBONDS: found 105605 intra-atom interactions NBONDS: found 105605 intra-atom interactions NBONDS: found 105567 intra-atom interactions NBONDS: found 105570 intra-atom interactions NBONDS: found 105583 intra-atom interactions NBONDS: found 105602 intra-atom interactions NBONDS: found 105624 intra-atom interactions NBONDS: found 105630 intra-atom interactions NBONDS: found 105646 intra-atom interactions NBONDS: found 105643 intra-atom interactions NBONDS: found 105639 intra-atom interactions NBONDS: found 105603 intra-atom interactions NBONDS: found 105559 intra-atom interactions NBONDS: found 105558 intra-atom interactions NBONDS: found 105590 intra-atom interactions NBONDS: found 105609 intra-atom interactions NBONDS: found 105631 intra-atom interactions NBONDS: found 105649 intra-atom interactions NBONDS: found 105665 intra-atom interactions NBONDS: found 105653 intra-atom interactions NBONDS: found 105635 intra-atom interactions NBONDS: found 105620 intra-atom interactions NBONDS: found 105600 intra-atom interactions NBONDS: found 105588 intra-atom interactions NBONDS: found 105597 intra-atom interactions NBONDS: found 105610 intra-atom interactions NBONDS: found 105640 intra-atom interactions NBONDS: found 105655 intra-atom interactions NBONDS: found 105658 intra-atom interactions NBONDS: found 105675 intra-atom interactions NBONDS: found 105657 intra-atom interactions NBONDS: found 105651 intra-atom interactions NBONDS: found 105616 intra-atom interactions NBONDS: found 105590 intra-atom interactions NBONDS: found 105608 intra-atom interactions NBONDS: found 105615 intra-atom interactions NBONDS: found 105615 intra-atom interactions NBONDS: found 105634 intra-atom interactions NBONDS: found 105611 intra-atom interactions NBONDS: found 105587 intra-atom interactions NBONDS: found 105612 intra-atom interactions NBONDS: found 105631 intra-atom interactions NBONDS: found 105648 intra-atom interactions NBONDS: found 105669 intra-atom interactions NBONDS: found 105683 intra-atom interactions NBONDS: found 105667 intra-atom interactions NBONDS: found 105634 intra-atom interactions NBONDS: found 105609 intra-atom interactions NBONDS: found 105599 intra-atom interactions NBONDS: found 105626 intra-atom interactions NBONDS: found 105660 intra-atom interactions NBONDS: found 105654 intra-atom interactions NBONDS: found 105654 intra-atom interactions NBONDS: found 105663 intra-atom interactions NBONDS: found 105649 intra-atom interactions NBONDS: found 105644 intra-atom interactions NBONDS: found 105627 intra-atom interactions NBONDS: found 105625 intra-atom interactions NBONDS: found 105615 intra-atom interactions NBONDS: found 105639 intra-atom interactions NBONDS: found 105665 intra-atom interactions NBONDS: found 105691 intra-atom interactions NBONDS: found 105705 intra-atom interactions NBONDS: found 105646 intra-atom interactions NBONDS: found 105641 intra-atom interactions NBONDS: found 105643 intra-atom interactions NBONDS: found 105649 intra-atom interactions NBONDS: found 105666 intra-atom interactions NBONDS: found 105674 intra-atom interactions NBONDS: found 105650 intra-atom interactions NBONDS: found 105632 intra-atom interactions NBONDS: found 105627 intra-atom interactions NBONDS: found 105626 intra-atom interactions NBONDS: found 105624 intra-atom interactions NBONDS: found 105611 intra-atom interactions NBONDS: found 105607 intra-atom interactions NBONDS: found 105605 intra-atom interactions NBONDS: found 105619 intra-atom interactions NBONDS: found 105626 intra-atom interactions NBONDS: found 105647 intra-atom interactions NBONDS: found 105665 intra-atom interactions NBONDS: found 105656 intra-atom interactions NBONDS: found 105642 intra-atom interactions NBONDS: found 105631 intra-atom interactions NBONDS: found 105609 intra-atom interactions NBONDS: found 105590 intra-atom interactions NBONDS: found 105559 intra-atom interactions NBONDS: found 105567 intra-atom interactions NBONDS: found 105591 intra-atom interactions NBONDS: found 105616 intra-atom interactions NBONDS: found 105641 intra-atom interactions NBONDS: found 105637 intra-atom interactions NBONDS: found 105610 intra-atom interactions NBONDS: found 105605 intra-atom interactions NBONDS: found 105610 intra-atom interactions NBONDS: found 105606 intra-atom interactions NBONDS: found 105621 intra-atom interactions NBONDS: found 105647 intra-atom interactions NBONDS: found 105672 intra-atom interactions NBONDS: found 105679 intra-atom interactions NBONDS: found 105653 intra-atom interactions NBONDS: found 105629 intra-atom interactions NBONDS: found 105605 intra-atom interactions NBONDS: found 105610 intra-atom interactions NBONDS: found 105619 intra-atom interactions NBONDS: found 105638 intra-atom interactions NBONDS: found 105660 intra-atom interactions NBONDS: found 105675 intra-atom interactions NBONDS: found 105673 intra-atom interactions NBONDS: found 105666 intra-atom interactions NBONDS: found 105630 intra-atom interactions NBONDS: found 105600 intra-atom interactions NBONDS: found 105601 intra-atom interactions NBONDS: found 105624 intra-atom interactions NBONDS: found 105645 intra-atom interactions NBONDS: found 105651 intra-atom interactions NBONDS: found 105670 intra-atom interactions NBONDS: found 105661 intra-atom interactions NBONDS: found 105658 intra-atom interactions NBONDS: found 105632 intra-atom interactions NBONDS: found 105615 intra-atom interactions NBONDS: found 105606 intra-atom interactions NBONDS: found 105621 intra-atom interactions NBONDS: found 105645 intra-atom interactions NBONDS: found 105656 intra-atom interactions NBONDS: found 105669 intra-atom interactions NBONDS: found 105662 intra-atom interactions NBONDS: found 105658 intra-atom interactions NBONDS: found 105651 intra-atom interactions NBONDS: found 105628 intra-atom interactions NBONDS: found 105626 intra-atom interactions NBONDS: found 105619 intra-atom interactions NBONDS: found 105631 intra-atom interactions NBONDS: found 105651 intra-atom interactions NBONDS: found 105662 intra-atom interactions NBONDS: found 105692 intra-atom interactions NBONDS: found 105669 intra-atom interactions NBONDS: found 105641 intra-atom interactions NBONDS: found 105636 intra-atom interactions NBONDS: found 105619 intra-atom interactions NBONDS: found 105628 intra-atom interactions NBONDS: found 105646 intra-atom interactions NBONDS: found 105662 intra-atom interactions NBONDS: found 105663 intra-atom interactions NBONDS: found 105654 intra-atom interactions NBONDS: found 105643 intra-atom interactions NBONDS: found 105633 intra-atom interactions NBONDS: found 105625 intra-atom interactions NBONDS: found 105629 intra-atom interactions NBONDS: found 105628 intra-atom interactions NBONDS: found 105644 intra-atom interactions NBONDS: found 105667 intra-atom interactions NBONDS: found 105692 intra-atom interactions NBONDS: found 105687 intra-atom interactions NBONDS: found 105664 intra-atom interactions NBONDS: found 105644 intra-atom interactions NBONDS: found 105637 intra-atom interactions NBONDS: found 105663 intra-atom interactions NBONDS: found 105671 intra-atom interactions NBONDS: found 105676 intra-atom interactions NBONDS: found 105684 intra-atom interactions NBONDS: found 105693 intra-atom interactions NBONDS: found 105694 intra-atom interactions NBONDS: found 105682 intra-atom interactions NBONDS: found 105685 intra-atom interactions NBONDS: found 105676 intra-atom interactions NBONDS: found 105678 intra-atom interactions NBONDS: found 105684 intra-atom interactions NBONDS: found 105673 intra-atom interactions NBONDS: found 105710 intra-atom interactions NBONDS: found 105723 intra-atom interactions NBONDS: found 105725 intra-atom interactions NBONDS: found 105713 intra-atom interactions NBONDS: found 105718 intra-atom interactions NBONDS: found 105748 intra-atom interactions NBONDS: found 105717 intra-atom interactions NBONDS: found 105703 intra-atom interactions NBONDS: found 105680 intra-atom interactions NBONDS: found 105671 intra-atom interactions NBONDS: found 105688 intra-atom interactions NBONDS: found 105704 intra-atom interactions NBONDS: found 105723 intra-atom interactions NBONDS: found 105733 intra-atom interactions NBONDS: found 105708 intra-atom interactions NBONDS: found 105699 intra-atom interactions NBONDS: found 105664 intra-atom interactions NBONDS: found 105652 intra-atom interactions NBONDS: found 105656 intra-atom interactions NBONDS: found 105663 intra-atom interactions NBONDS: found 105671 intra-atom interactions NBONDS: found 105691 intra-atom interactions NBONDS: found 105702 intra-atom interactions NBONDS: found 105715 intra-atom interactions NBONDS: found 105721 intra-atom interactions NBONDS: found 105710 intra-atom interactions NBONDS: found 105696 intra-atom interactions NBONDS: found 105679 intra-atom interactions NBONDS: found 105651 intra-atom interactions NBONDS: found 105628 intra-atom interactions NBONDS: found 105624 intra-atom interactions NBONDS: found 105650 intra-atom interactions NBONDS: found 105679 intra-atom interactions NBONDS: found 105706 intra-atom interactions NBONDS: found 105715 intra-atom interactions NBONDS: found 105725 intra-atom interactions NBONDS: found 105707 intra-atom interactions NBONDS: found 105687 intra-atom interactions NBONDS: found 105669 intra-atom interactions NBONDS: found 105652 intra-atom interactions NBONDS: found 105640 intra-atom interactions NBONDS: found 105663 intra-atom interactions NBONDS: found 105675 intra-atom interactions NBONDS: found 105691 intra-atom interactions NBONDS: found 105667 intra-atom interactions NBONDS: found 105647 intra-atom interactions NBONDS: found 105664 intra-atom interactions NBONDS: found 105698 intra-atom interactions NBONDS: found 105733 intra-atom interactions NBONDS: found 105699 intra-atom interactions NBONDS: found 105684 intra-atom interactions NBONDS: found 105680 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=2706.876 E(kin)=386.837 temperature=132.021 | | Etotal =2320.039 grad(E)=73.716 E(BOND)=1001.425 E(ANGL)=517.946 | | E(DIHE)=15.418 E(IMPR)=723.288 E(VDW )=61.962 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.26063 -41.57644 12.79126 velocity [A/ps] : 0.04010 0.30399 0.47843 ang. mom. [amu A/ps] : -4679.55764 -4653.28642 4468.61744 kin. ener. [Kcal/mol] : 0.39393 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 105662 intra-atom interactions NBONDS: found 105683 intra-atom interactions NBONDS: found 105730 intra-atom interactions NBONDS: found 105698 intra-atom interactions NBONDS: found 105711 intra-atom interactions NBONDS: found 105698 intra-atom interactions NBONDS: found 105691 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =3444.025 grad(E)=285.318 E(BOND)=11.430 E(ANGL)=318.269 | | E(DIHE)=15.314 E(IMPR)=3035.268 E(VDW )=63.744 | ------------------------------------------------------------------------------- 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 ) 1.044 0.980 0.064 4.040 1000.000 ( 81 NZ | 81 HZ1 ) 1.063 1.040 0.023 0.546 1000.000 ( 81 NZ | 81 HZ2 ) 1.019 1.040 -0.021 0.461 1000.000 ( 81 NZ | 81 HZ3 ) 1.063 1.040 0.023 0.546 1000.000 Number of violations greater 0.020: 4 RMS deviation= 0.003 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 54 CD | 54 NE | 54 HE ) 95.470 118.099 -22.629 77.994 500.000 ( 54 HE | 54 NE | 54 CZ ) 139.926 119.249 20.677 65.119 500.000 ( 81 HZ1 | 81 NZ | 81 HZ3 ) 115.972 108.199 7.773 9.203 500.000 ( 99 HZ1 | 99 NZ | 99 HZ3 ) 114.183 108.199 5.983 5.453 500.000 Number of violations greater 5.000: 4 RMS deviation= 0.963 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_19_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 1230832 current use = 0 bytes HEAP: maximum overhead = 920 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 1230832 bytes Maximum dynamic memory overhead: 920 bytes Program started at: 01:19:02 on 11-Sep-04 Program stopped at: 01:19:28 on 11-Sep-04 CPU time used: 25.3800 seconds ============================================================