============================================================ | | | 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: 09:31:47 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_1.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_1_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 09-09-2004 COOR>REMARK model 1 COOR>ATOM 1 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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 3.157778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.15778 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 0.359222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.359222 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -1.744667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.74467 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 0.979800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.979800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -2.189200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.18920 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -4.053000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.05300 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 4.542867 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.54287 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -1.841600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.84160 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -7.633600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.63360 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 3.283733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.28373 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -4.932533 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.93253 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -10.378200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.3782 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -2.368133 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.36813 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -4.218933 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.21893 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -8.674467 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.67447 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -5.563733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.56373 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 0.098133 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.981333E-01 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -9.047133 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.04713 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -4.280733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.28073 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 5.068333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.06833 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -8.740667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.74067 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -1.540800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.54080 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 2.254267 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.25427 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -5.405600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.40560 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -2.060818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.06082 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 6.085727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.08573 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -2.597091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.59709 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -0.120545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.120545 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 3.828818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.82882 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 1.425818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.42582 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 0.497300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.497300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 6.226500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.22650 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 4.062500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.06250 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 4.747429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.74743 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 6.014143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.01414 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 4.935714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.93571 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 6.983556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.98356 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 6.838000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.83800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 7.469778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.46978 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 10.912182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.9122 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 5.623727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.62373 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 9.418545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.41855 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 7.624727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.62473 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 8.266091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.26609 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 12.229273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.2293 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 8.098400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.09840 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 6.840200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.84020 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 16.499600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.4996 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.495455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.4955 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 5.773000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.77300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 16.116909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.1169 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 14.482800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.4828 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 8.469300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.46930 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 18.253200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.2532 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 16.419364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.4194 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 9.300636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.30064 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 14.279364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.2794 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 20.178143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.1781 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 8.107429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.10743 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 15.789571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.7896 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 23.019222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.0192 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 10.078000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.0780 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 13.903556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.9036 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 25.515533 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.5155 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 6.289200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.28920 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 13.737267 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.7373 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 27.986636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.9866 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 10.760636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.7606 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.620455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.6205 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 28.887400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.8874 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 14.836600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.8366 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 13.064800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.0648 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 29.409636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.4096 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 15.424000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.4240 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 8.662273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.66227 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 25.289727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.2897 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 12.653091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.6531 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 8.733455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.73345 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 22.703545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.7035 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 16.321818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.3218 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 14.026000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.0260 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 24.892300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.8923 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 19.028900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.0289 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 10.214200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.2142 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 24.295727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.2957 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 16.529545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.5295 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 5.785727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.78573 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 19.519273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.5193 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 15.197273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.1973 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 8.125273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.12527 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 20.111818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.1118 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 19.512182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.5122 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 10.631818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.6318 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 21.113182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.1132 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 21.696909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.6969 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 5.751273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.75127 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 17.010273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.0103 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 18.327273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.3273 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 4.181636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.18164 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 15.462286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.4623 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 19.702286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.7023 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 8.115714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.11571 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 16.486900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.4869 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 23.755500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.7555 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 8.350000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.35000 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 16.003818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.0038 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 23.380727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.3807 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 3.167636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.16764 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 12.399778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.3998 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 21.147667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.1477 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 4.947333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.94733 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.052273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.0523 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 25.307000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.3070 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 7.404182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.40418 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.684182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.6842 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 20.320000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.3200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 9.421818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.42182 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 10.593000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.5930 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 20.866182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.8662 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 14.350455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.3505 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 14.697700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.6977 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 20.029800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.0298 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 15.256200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.2562 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 14.356900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.3569 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 17.638400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.6384 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 18.783300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.7833 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 18.345200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.3452 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 17.938300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.9383 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 20.521500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.5215 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 17.607300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.6073 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 14.068900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.0689 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 23.409900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.4099 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 22.386056 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.3861 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 15.516389 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.5164 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 23.394667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.3947 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 20.815000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.8150 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 10.451818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.4518 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 26.836909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.8369 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 22.946571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.9466 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 8.257857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.25786 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 28.724000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.7240 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 22.596111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.5961 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 4.358667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.35867 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 28.169222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.1692 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 26.527045 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.5270 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 6.850864 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.85086 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 30.575636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.5756 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 22.745500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.7455 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 6.934625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.93462 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 33.011125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.0111 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 20.174800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.1748 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 6.785800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.78580 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 35.422800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 35.4228 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 18.153500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.1535 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 9.218375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.21837 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 36.074250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 36.0743 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 18.987000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.9870 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 10.056125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.0561 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 32.710000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.7100 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1960 SHOW: average of selected elements = 18.125214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.1252 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1960 SHOW: average of selected elements = 4.270857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.27086 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1960 SHOW: average of selected elements = 30.675500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.6755 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 13.098167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.0982 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 6.675556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.67556 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 34.656500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.6565 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 13.977636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.9776 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 10.282182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.2822 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 30.621727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.6217 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 14.844000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.8440 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 7.554286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.55429 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 27.559429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.5594 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 11.750500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.7505 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 5.904750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.90475 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 27.460125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.4601 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 8.441722 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.44172 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 10.346000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.3460 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 29.537944 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.5379 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 13.087389 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.0874 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 11.619944 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.6199 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 23.892167 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.8922 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 10.697571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.6976 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 8.391143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.39114 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 23.021571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.0216 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 6.599600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.59960 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 7.763700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.76370 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 24.075800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.0758 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 6.635727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.63573 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 12.406000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.4060 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 24.282727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.2827 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 8.116571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.11657 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 11.385714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.3857 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 20.245571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.2456 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 5.472909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.47291 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 7.566455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.56645 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 19.247818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.2478 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 2.436727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.43673 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.368000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.3680 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 21.457182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.4572 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 4.270727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.27073 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 14.753909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.7539 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 18.561364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.5614 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 4.440375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.44038 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 12.674000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.6740 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 14.523375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.5234 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 4.745100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.74510 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 16.571000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.5710 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 13.328800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.3288 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 8.163200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.16320 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 16.606400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.6064 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 16.287400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.2874 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.888455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.8885 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 15.294364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.2944 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 13.702091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.7021 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 11.424611 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.4246 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 13.975556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.9756 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 18.202556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.2026 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 17.464182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.4642 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 12.995545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.9955 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 16.464364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.4644 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 19.685818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.6858 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 10.034455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.0345 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 20.201545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.2015 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 23.005000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.0050 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 12.302900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.3029 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 20.155000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.1550 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 25.434700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.4347 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 8.963100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.96310 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 22.255700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.2557 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 27.162727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.1627 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 12.114636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.1146 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 25.015091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.0151 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 29.908200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.9082 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 8.457000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.45700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 25.333500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.3335 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 31.295091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.2951 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 9.049909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.04991 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 20.659909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.6599 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 29.187091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.1871 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 12.967818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.9678 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 19.647636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.6476 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 31.879455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.8795 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 14.156091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.1561 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 24.754727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.7547 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 32.822889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.8229 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 17.422889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.4229 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 20.855889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.8559 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 28.576400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.5764 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 17.722800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.7228 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 20.094600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.0946 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 28.119571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.1196 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 18.604714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.6047 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 23.769429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.7694 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 31.389444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.3894 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 20.782111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.7821 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 24.416778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.4168 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 30.045400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.0454 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 22.891000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.8910 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 20.548600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.5486 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 24.360864 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.3609 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 22.526682 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.5267 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 20.366682 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.3667 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 27.514714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.5147 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 23.568429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.5684 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 25.762571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.7626 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 26.177091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.1771 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 20.084273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.0843 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 26.945545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.9455 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 28.613455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.6135 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 20.407182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.4072 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 31.718364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.7184 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 24.482143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.4821 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 18.743143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.7431 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 32.189000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.1890 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 23.305200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.3052 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 15.356600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.3566 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 30.894600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.8946 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 19.711000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.7110 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 14.714500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.7145 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 30.540375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.5404 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 20.396091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.3961 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 18.221455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.2215 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 27.715273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.7153 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 15.423778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.4238 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 17.131389 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.1314 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 27.763056 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.7631 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 16.957500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.9575 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 21.803900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.8039 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 23.102300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.1023 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 11.621667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.6217 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 21.306000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.3060 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 22.437389 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.4374 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 14.547455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.5475 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 23.706909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.7069 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 18.490000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.4900 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 10.293091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.2931 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 26.007818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 26.0078 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 15.298091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.2981 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.475000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.4750 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 25.544273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.5443 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.588636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.5886 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 15.665200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.6652 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 25.332600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.3326 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 13.626800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.6268 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 14.444636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.4446 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 29.110727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 29.1107 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 14.746000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.7460 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 16.576636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.5766 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 28.445545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 28.4455 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 19.190545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.1905 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.954091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.9541 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 27.770818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 27.7708 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 20.245636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.2456 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 12.618600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.6186 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 25.854700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.8547 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 23.864200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.8642 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 17.295091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.2951 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 25.529182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.5292 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 26.317818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.3178 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 16.033300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.0333 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 22.942900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.9429 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 29.607600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.6076 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 19.535600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.5356 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 21.753500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.7535 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 31.692200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.6922 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 18.072200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.0722 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 18.449800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.4498 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 32.573000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.5730 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 15.787429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.7874 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 15.822143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.8221 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 33.961429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 33.9614 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 12.984909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.9849 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 18.143909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.1439 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 36.235364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 36.2354 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 8.448818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.44882 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 14.106818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.1068 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 35.575273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 35.5753 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 7.331200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.33120 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 18.598700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.5987 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 37.022700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 37.0227 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 10.719727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.7197 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 21.161909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.1619 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 34.207545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 34.2075 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 9.350000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.35000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 17.186727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.1867 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 30.830182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 30.8302 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 5.055273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.05527 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 17.808545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.8085 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 32.499909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 32.4999 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 6.413333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.41333 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 22.516111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.5161 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 31.765444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 31.7654 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 8.668727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.66873 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 21.359909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.3599 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 28.285273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 28.2853 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 5.118455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.11845 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 19.394091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.3941 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 26.889273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.8893 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 2.975429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.97543 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 22.762571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.7626 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 27.808143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.8081 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 6.227909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.22791 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 25.904727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.9047 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 27.213545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.2135 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 6.202533 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.20253 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 23.446933 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.4469 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 22.318600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.3186 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 0.549273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.549273 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 22.407000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.4070 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 24.128455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.1285 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 6 atoms have been selected out of 1960 SHOW: average of selected elements = -1.066167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.06617 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 1960 SHOW: average of selected elements = 25.689000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.6890 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 1960 SHOW: average of selected elements = 22.488500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.4885 (real) CNSsolve> CNSsolve> do (x=$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 -CB " and " -66 -LYS -HG2 " only 0.10 A apart %atoms " -66 -LYS -CB " and " -66 -LYS -HD1 " only 0.03 A apart %atoms " -66 -LYS -HG2 " and " -66 -LYS -HD1 " only 0.10 A apart %atoms " -71 -LEU -HG " and " -71 -LEU -HD13" only 0.06 A apart %atoms " -75 -VAL -HA " and " -75 -VAL -HG22" only 0.08 A apart %atoms " -80 -LEU -HA " and " -80 -LEU -HB1 " only 0.07 A apart %atoms " -99 -LYS -HD1 " and " -99 -LYS -HZ3 " only 0.09 A apart %atoms " -121 -LYS -CG " and " -121 -LYS -HD2 " only 0.09 A apart %atoms " -121 -LYS -HG1 " and " -121 -LYS -HG2 " only 0.09 A apart NBONDS: found 121048 intra-atom interactions NBONDS: found 21 nonbonded violations %atoms " -88 -ALA -HA " and " -88 -ALA -HB2 " only 0.09 A apart %atoms " -93 -PRO -N " and " -93 -PRO -HG1 " only 0.09 A apart %atoms " -97 -PHE -CG " and " -97 -PHE -HE1 " only 0.08 A apart %atoms " -115 -LEU -HG " and " -115 -LEU -HD21" only 0.10 A apart NBONDS: found 119852 intra-atom interactions NBONDS: found 4 nonbonded violations NBONDS: found 113239 intra-atom interactions NBONDS: found 108952 intra-atom interactions NBONDS: found 110342 intra-atom interactions NBONDS: found 110971 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =501450.906 grad(E)=586.346 E(BOND)=73516.979 E(ANGL)=234443.827 | | E(VDW )=193490.100 | ------------------------------------------------------------------------------- NBONDS: found 111584 intra-atom interactions NBONDS: found 111783 intra-atom interactions NBONDS: found 111598 intra-atom interactions NBONDS: found 111488 intra-atom interactions --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =188549.230 grad(E)=358.063 E(BOND)=33447.382 E(ANGL)=65768.963 | | E(VDW )=89332.885 | ------------------------------------------------------------------------------- NBONDS: found 111592 intra-atom interactions NBONDS: found 111587 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =157479.039 grad(E)=317.047 E(BOND)=24763.382 E(ANGL)=48394.030 | | E(VDW )=84321.627 | ------------------------------------------------------------------------------- NBONDS: found 111694 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =154794.444 grad(E)=313.572 E(BOND)=24414.331 E(ANGL)=47161.232 | | E(VDW )=83218.880 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =154534.515 grad(E)=313.631 E(BOND)=24591.044 E(ANGL)=47111.167 | | E(VDW )=82832.304 | ------------------------------------------------------------------------------- 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)=600692.655 E(kin)=907.693 temperature=309.781 | | Etotal =599784.962 grad(E)=581.526 E(BOND)=24591.044 E(ANGL)=47111.167 | | E(IMPR)=528082.751 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=395265.104 E(kin)=58673.362 temperature=20024.265 | | Etotal =336591.742 grad(E)=373.463 E(BOND)=46954.473 E(ANGL)=113892.265 | | E(IMPR)=175745.004 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.52404 14.90166 18.89387 velocity [A/ps] : -0.61833 -0.24964 -0.01818 ang. mom. [amu A/ps] : -83717.71403-326348.46026-199966.38054 kin. ener. [Kcal/mol] : 10.45453 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2949 NBONDS: found 111127 intra-atom interactions NBONDS: found 110832 intra-atom interactions NBONDS: found 111040 intra-atom interactions NBONDS: found 111079 intra-atom interactions NBONDS: found 111230 intra-atom interactions NBONDS: found 111183 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =313023.203 grad(E)=355.426 E(BOND)=38709.659 E(ANGL)=74530.906 | | E(IMPR)=149418.181 E(VDW )=50364.458 | ------------------------------------------------------------------------------- NBONDS: found 111439 intra-atom interactions NBONDS: found 111541 intra-atom interactions NBONDS: found 111543 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =231773.200 grad(E)=264.749 E(BOND)=24515.267 E(ANGL)=42099.133 | | E(IMPR)=111731.110 E(VDW )=53427.690 | ------------------------------------------------------------------------------- NBONDS: found 111561 intra-atom interactions NBONDS: found 111691 intra-atom interactions NBONDS: found 111635 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =193484.249 grad(E)=260.589 E(BOND)=21706.188 E(ANGL)=34952.052 | | E(IMPR)=84268.463 E(VDW )=52557.546 | ------------------------------------------------------------------------------- NBONDS: found 111579 intra-atom interactions NBONDS: found 111615 intra-atom interactions NBONDS: found 111601 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =166557.761 grad(E)=259.042 E(BOND)=22067.329 E(ANGL)=28512.514 | | E(IMPR)=67068.956 E(VDW )=48908.962 | ------------------------------------------------------------------------------- NBONDS: found 111589 intra-atom interactions NBONDS: found 111571 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =147553.864 grad(E)=259.908 E(BOND)=22163.862 E(ANGL)=23443.651 | | E(IMPR)=53340.431 E(VDW )=48605.921 | ------------------------------------------------------------------------------- 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)=148414.993 E(kin)=861.129 temperature=293.889 | | Etotal =147553.864 grad(E)=259.908 E(BOND)=22163.862 E(ANGL)=23443.651 | | E(IMPR)=53340.431 E(VDW )=48605.921 | ------------------------------------------------------------------------------- NBONDS: found 111581 intra-atom interactions NBONDS: found 111519 intra-atom interactions NBONDS: found 111539 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=141246.505 E(kin)=4006.341 temperature=1367.299 | | Etotal =137240.163 grad(E)=259.673 E(BOND)=22872.180 E(ANGL)=19324.367 | | E(IMPR)=47948.843 E(VDW )=47094.774 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.52658 14.90798 18.89483 velocity [A/ps] : -0.14494 0.32131 -0.30739 ang. mom. [amu A/ps] : -25.07397 116511.87310 -10685.33345 kin. ener. [Kcal/mol] : 5.13905 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 109287 intra-atom interactions NBONDS: found 109966 intra-atom interactions NBONDS: found 109907 intra-atom interactions NBONDS: found 109870 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =49248.673 grad(E)=46.712 E(BOND)=1595.991 E(ANGL)=11548.299 | | E(IMPR)=36102.331 E(VDW )=2.052 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =48948.121 grad(E)=43.178 E(BOND)=1577.613 E(ANGL)=11559.713 | | E(IMPR)=35808.797 E(VDW )=1.998 | ------------------------------------------------------------------------------- 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)=49814.796 E(kin)=866.676 temperature=295.783 | | Etotal =48948.119 grad(E)=43.178 E(BOND)=1577.613 E(ANGL)=11559.713 | | E(IMPR)=35808.795 E(VDW )=1.998 | ------------------------------------------------------------------------------- NBONDS: found 109889 intra-atom interactions NBONDS: found 109874 intra-atom interactions NBONDS: found 109848 intra-atom interactions NBONDS: found 109849 intra-atom interactions NBONDS: found 109926 intra-atom interactions NBONDS: found 109983 intra-atom interactions NBONDS: found 109962 intra-atom interactions NBONDS: found 109892 intra-atom interactions NBONDS: found 109834 intra-atom interactions NBONDS: found 109821 intra-atom interactions NBONDS: found 109881 intra-atom interactions NBONDS: found 109930 intra-atom interactions NBONDS: found 109923 intra-atom interactions NBONDS: found 109918 intra-atom interactions NBONDS: found 109861 intra-atom interactions NBONDS: found 109906 intra-atom interactions NBONDS: found 109923 intra-atom interactions NBONDS: found 109907 intra-atom interactions NBONDS: found 109933 intra-atom interactions NBONDS: found 109936 intra-atom interactions NBONDS: found 109924 intra-atom interactions NBONDS: found 109896 intra-atom interactions NBONDS: found 109935 intra-atom interactions NBONDS: found 109887 intra-atom interactions NBONDS: found 109887 intra-atom interactions NBONDS: found 109931 intra-atom interactions NBONDS: found 109944 intra-atom interactions NBONDS: found 109933 intra-atom interactions NBONDS: found 109875 intra-atom interactions NBONDS: found 109896 intra-atom interactions NBONDS: found 109921 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=2833.595 E(kin)=1100.441 temperature=375.563 | | Etotal =1733.154 grad(E)=65.875 E(BOND)=121.194 E(ANGL)=703.423 | | E(IMPR)=906.832 E(VDW )=1.705 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.52654 14.91098 18.89293 velocity [A/ps] : 0.17154 0.06617 0.00675 ang. mom. [amu A/ps] : 50260.38393 4039.46715 29334.19942 kin. ener. [Kcal/mol] : 0.79531 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 109920 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =2452.302 grad(E)=208.065 E(BOND)=11.394 E(ANGL)=324.449 | | E(DIHE)=91.851 E(IMPR)=1934.004 E(VDW )=90.605 | ------------------------------------------------------------------------------- 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)=1423.525 E(kin)=884.125 temperature=301.737 | | Etotal =539.401 grad(E)=21.146 E(BOND)=11.394 E(ANGL)=324.449 | | E(DIHE)=91.851 E(IMPR)=21.103 E(VDW )=90.605 | ------------------------------------------------------------------------------- NBONDS: found 109925 intra-atom interactions NBONDS: found 109829 intra-atom interactions NBONDS: found 109854 intra-atom interactions NBONDS: found 109880 intra-atom interactions NBONDS: found 109904 intra-atom interactions NBONDS: found 109883 intra-atom interactions NBONDS: found 109866 intra-atom interactions NBONDS: found 109863 intra-atom interactions NBONDS: found 109873 intra-atom interactions NBONDS: found 109846 intra-atom interactions NBONDS: found 109839 intra-atom interactions NBONDS: found 109847 intra-atom interactions NBONDS: found 109838 intra-atom interactions NBONDS: found 109867 intra-atom interactions NBONDS: found 109912 intra-atom interactions NBONDS: found 109896 intra-atom interactions NBONDS: found 109873 intra-atom interactions NBONDS: found 109857 intra-atom interactions NBONDS: found 109848 intra-atom interactions NBONDS: found 109847 intra-atom interactions NBONDS: found 109887 intra-atom interactions NBONDS: found 109944 intra-atom interactions NBONDS: found 109908 intra-atom interactions NBONDS: found 109883 intra-atom interactions NBONDS: found 109907 intra-atom interactions NBONDS: found 109877 intra-atom interactions NBONDS: found 109917 intra-atom interactions NBONDS: found 109912 intra-atom interactions NBONDS: found 109924 intra-atom interactions NBONDS: found 109936 intra-atom interactions NBONDS: found 109973 intra-atom interactions NBONDS: found 109973 intra-atom interactions NBONDS: found 110009 intra-atom interactions NBONDS: found 110003 intra-atom interactions NBONDS: found 109979 intra-atom interactions NBONDS: found 109952 intra-atom interactions NBONDS: found 109950 intra-atom interactions NBONDS: found 109948 intra-atom interactions NBONDS: found 109959 intra-atom interactions NBONDS: found 109961 intra-atom interactions NBONDS: found 109972 intra-atom interactions NBONDS: found 109962 intra-atom interactions NBONDS: found 109980 intra-atom interactions NBONDS: found 109988 intra-atom interactions NBONDS: found 109933 intra-atom interactions NBONDS: found 109924 intra-atom interactions NBONDS: found 109910 intra-atom interactions NBONDS: found 109938 intra-atom interactions NBONDS: found 109932 intra-atom interactions NBONDS: found 109962 intra-atom interactions NBONDS: found 109976 intra-atom interactions NBONDS: found 109985 intra-atom interactions NBONDS: found 109994 intra-atom interactions NBONDS: found 109984 intra-atom interactions NBONDS: found 109960 intra-atom interactions NBONDS: found 109951 intra-atom interactions NBONDS: found 109936 intra-atom interactions NBONDS: found 109939 intra-atom interactions NBONDS: found 109933 intra-atom interactions NBONDS: found 109922 intra-atom interactions NBONDS: found 109915 intra-atom interactions NBONDS: found 109925 intra-atom interactions NBONDS: found 109958 intra-atom interactions NBONDS: found 109971 intra-atom interactions NBONDS: found 109982 intra-atom interactions NBONDS: found 109959 intra-atom interactions NBONDS: found 109962 intra-atom interactions NBONDS: found 109960 intra-atom interactions NBONDS: found 109956 intra-atom interactions NBONDS: found 109945 intra-atom interactions NBONDS: found 109920 intra-atom interactions NBONDS: found 109937 intra-atom interactions NBONDS: found 109967 intra-atom interactions NBONDS: found 109987 intra-atom interactions NBONDS: found 110014 intra-atom interactions NBONDS: found 110012 intra-atom interactions NBONDS: found 109991 intra-atom interactions NBONDS: found 109968 intra-atom interactions NBONDS: found 109956 intra-atom interactions NBONDS: found 109936 intra-atom interactions NBONDS: found 109912 intra-atom interactions NBONDS: found 109899 intra-atom interactions NBONDS: found 109905 intra-atom interactions NBONDS: found 109931 intra-atom interactions NBONDS: found 109963 intra-atom interactions NBONDS: found 109976 intra-atom interactions NBONDS: found 110020 intra-atom interactions NBONDS: found 110001 intra-atom interactions NBONDS: found 109981 intra-atom interactions NBONDS: found 109955 intra-atom interactions NBONDS: found 109924 intra-atom interactions NBONDS: found 109882 intra-atom interactions NBONDS: found 109843 intra-atom interactions NBONDS: found 109864 intra-atom interactions NBONDS: found 109884 intra-atom interactions NBONDS: found 109920 intra-atom interactions NBONDS: found 109953 intra-atom interactions NBONDS: found 110007 intra-atom interactions NBONDS: found 109967 intra-atom interactions NBONDS: found 109947 intra-atom interactions NBONDS: found 109910 intra-atom interactions NBONDS: found 109868 intra-atom interactions NBONDS: found 109858 intra-atom interactions NBONDS: found 109883 intra-atom interactions NBONDS: found 109904 intra-atom interactions NBONDS: found 109919 intra-atom interactions NBONDS: found 109933 intra-atom interactions NBONDS: found 109945 intra-atom interactions NBONDS: found 109951 intra-atom interactions NBONDS: found 109945 intra-atom interactions NBONDS: found 109931 intra-atom interactions NBONDS: found 109917 intra-atom interactions NBONDS: found 109897 intra-atom interactions NBONDS: found 109878 intra-atom interactions NBONDS: found 109925 intra-atom interactions NBONDS: found 109928 intra-atom interactions NBONDS: found 109959 intra-atom interactions NBONDS: found 109942 intra-atom interactions NBONDS: found 109903 intra-atom interactions NBONDS: found 109925 intra-atom interactions NBONDS: found 109974 intra-atom interactions NBONDS: found 109914 intra-atom interactions NBONDS: found 109896 intra-atom interactions NBONDS: found 109878 intra-atom interactions NBONDS: found 109860 intra-atom interactions NBONDS: found 109880 intra-atom interactions NBONDS: found 109880 intra-atom interactions NBONDS: found 109871 intra-atom interactions NBONDS: found 109840 intra-atom interactions NBONDS: found 109852 intra-atom interactions NBONDS: found 109851 intra-atom interactions NBONDS: found 109867 intra-atom interactions NBONDS: found 109905 intra-atom interactions NBONDS: found 109903 intra-atom interactions NBONDS: found 109895 intra-atom interactions NBONDS: found 109898 intra-atom interactions NBONDS: found 109878 intra-atom interactions NBONDS: found 109884 intra-atom interactions NBONDS: found 109889 intra-atom interactions NBONDS: found 109886 intra-atom interactions NBONDS: found 109883 intra-atom interactions NBONDS: found 109864 intra-atom interactions NBONDS: found 109881 intra-atom interactions NBONDS: found 109892 intra-atom interactions NBONDS: found 109901 intra-atom interactions NBONDS: found 109905 intra-atom interactions NBONDS: found 109886 intra-atom interactions NBONDS: found 109873 intra-atom interactions NBONDS: found 109908 intra-atom interactions NBONDS: found 109889 intra-atom interactions NBONDS: found 109927 intra-atom interactions NBONDS: found 109942 intra-atom interactions NBONDS: found 109925 intra-atom interactions NBONDS: found 109936 intra-atom interactions NBONDS: found 109953 intra-atom interactions NBONDS: found 109898 intra-atom interactions NBONDS: found 109916 intra-atom interactions NBONDS: found 109951 intra-atom interactions NBONDS: found 109954 intra-atom interactions NBONDS: found 109924 intra-atom interactions NBONDS: found 109896 intra-atom interactions NBONDS: found 109897 intra-atom interactions NBONDS: found 109891 intra-atom interactions NBONDS: found 109893 intra-atom interactions NBONDS: found 109942 intra-atom interactions NBONDS: found 109950 intra-atom interactions NBONDS: found 109909 intra-atom interactions NBONDS: found 109854 intra-atom interactions NBONDS: found 109825 intra-atom interactions NBONDS: found 109817 intra-atom interactions NBONDS: found 109859 intra-atom interactions NBONDS: found 109879 intra-atom interactions NBONDS: found 109898 intra-atom interactions NBONDS: found 109920 intra-atom interactions NBONDS: found 109939 intra-atom interactions NBONDS: found 109896 intra-atom interactions NBONDS: found 109867 intra-atom interactions NBONDS: found 109843 intra-atom interactions NBONDS: found 109834 intra-atom interactions NBONDS: found 109858 intra-atom interactions NBONDS: found 109871 intra-atom interactions NBONDS: found 109891 intra-atom interactions NBONDS: found 109911 intra-atom interactions NBONDS: found 109931 intra-atom interactions NBONDS: found 109936 intra-atom interactions NBONDS: found 109920 intra-atom interactions NBONDS: found 109911 intra-atom interactions NBONDS: found 109885 intra-atom interactions NBONDS: found 109887 intra-atom interactions NBONDS: found 109885 intra-atom interactions NBONDS: found 109868 intra-atom interactions NBONDS: found 109888 intra-atom interactions NBONDS: found 109904 intra-atom interactions NBONDS: found 109924 intra-atom interactions NBONDS: found 109948 intra-atom interactions NBONDS: found 109950 intra-atom interactions NBONDS: found 109917 intra-atom interactions NBONDS: found 109884 intra-atom interactions NBONDS: found 109897 intra-atom interactions NBONDS: found 109906 intra-atom interactions NBONDS: found 109922 intra-atom interactions NBONDS: found 109930 intra-atom interactions NBONDS: found 109916 intra-atom interactions NBONDS: found 109910 intra-atom interactions NBONDS: found 109919 intra-atom interactions NBONDS: found 109907 intra-atom interactions NBONDS: found 109939 intra-atom interactions NBONDS: found 109949 intra-atom interactions NBONDS: found 109951 intra-atom interactions NBONDS: found 109952 intra-atom interactions NBONDS: found 109945 intra-atom interactions NBONDS: found 109930 intra-atom interactions NBONDS: found 109913 intra-atom interactions NBONDS: found 109894 intra-atom interactions NBONDS: found 109882 intra-atom interactions NBONDS: found 109880 intra-atom interactions NBONDS: found 109901 intra-atom interactions NBONDS: found 109916 intra-atom interactions NBONDS: found 109947 intra-atom interactions NBONDS: found 109966 intra-atom interactions NBONDS: found 109949 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=5773.233 E(kin)=2188.115 temperature=746.768 | | Etotal =3585.118 grad(E)=67.582 E(BOND)=2881.098 E(ANGL)=578.385 | | E(DIHE)=13.335 E(IMPR)=24.127 E(VDW )=88.174 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 14.04306 15.25171 19.05409 velocity [A/ps] : -0.41522 -0.59713 -1.12517 ang. mom. [amu A/ps] : 19291.28050 89.81735 -7281.26006 kin. ener. [Kcal/mol] : 2.18978 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 109920 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =402.366 grad(E)=19.386 E(BOND)=6.487 E(ANGL)=280.202 | | E(DIHE)=13.327 E(IMPR)=19.696 E(VDW )=82.653 | ------------------------------------------------------------------------------- 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 ) 1.049 0.980 0.069 4.735 1000.000 Number of violations greater 0.020: 1 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 ) 94.414 118.099 -23.685 85.439 500.000 ( 54 HE | 54 NE | 54 CZ ) 140.686 119.249 21.437 69.990 500.000 Number of violations greater 5.000: 2 RMS deviation= 0.904 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_1_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 1246520 current use = 0 bytes HEAP: maximum overhead = 936 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 1246520 bytes Maximum dynamic memory overhead: 936 bytes Program started at: 09:31:47 on 11-Sep-04 Program stopped at: 09:32:12 on 11-Sep-04 CPU time used: 25.0600 seconds ============================================================