============================================================ | | | 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: 09:35:35 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_9.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_9_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 9 COOR>ATOM 1800 N MET A 1 1.325 0.000 0.000 1.00 0.00 %READC-ERR: atom 1 MET HN not found in molecular structure %READC-ERR: atom 1 MET 2HB not found in molecular structure %READC-ERR: atom 1 MET 3HB not found in molecular structure %READC-ERR: atom 1 MET QB not found in molecular structure %READC-ERR: atom 1 MET 2HG not found in molecular structure %READC-ERR: atom 1 MET 3HG not found in molecular structure %READC-ERR: atom 1 MET QG not found in molecular structure %READC-ERR: atom 1 MET QE not found in molecular structure %READC-ERR: atom 1 MET 1HE not found in molecular structure %READC-ERR: atom 1 MET 2HE not found in molecular structure %READC-ERR: atom 1 MET 3HE not found in molecular structure %READC-ERR: atom 2 GLY 1HA not found in molecular structure %READC-ERR: atom 2 GLY 2HA not found in molecular structure %READC-ERR: atom 2 GLY QA not found in molecular structure %READC-ERR: atom 3 HIS 2HB not found in molecular structure %READC-ERR: atom 3 HIS 3HB not found in molecular structure %READC-ERR: atom 3 HIS QB not found in molecular structure %READC-ERR: atom 4 HIS 2HB not found in molecular structure %READC-ERR: atom 4 HIS 3HB not found in molecular structure %READC-ERR: atom 4 HIS QB not found in molecular structure %READC-ERR: atom 5 HIS 2HB not found in molecular structure %READC-ERR: atom 5 HIS 3HB not found in molecular structure %READC-ERR: atom 5 HIS QB not found in molecular structure %READC-ERR: atom 6 HIS 2HB not found in molecular structure %READC-ERR: atom 6 HIS 3HB not found in molecular structure %READC-ERR: atom 6 HIS QB not found in molecular structure %READC-ERR: atom 7 HIS 2HB not found in molecular structure %READC-ERR: atom 7 HIS 3HB not found in molecular structure %READC-ERR: atom 7 HIS QB not found in molecular structure %READC-ERR: atom 8 HIS 2HB not found in molecular structure %READC-ERR: atom 8 HIS 3HB not found in molecular structure %READC-ERR: atom 8 HIS QB not found in molecular structure %READC-ERR: atom 9 LEU 2HB not found in molecular structure %READC-ERR: atom 9 LEU 3HB not found in molecular structure %READC-ERR: atom 9 LEU QB not found in molecular structure %READC-ERR: atom 9 LEU QD1 not found in molecular structure %READC-ERR: atom 9 LEU QD2 not found in molecular structure %READC-ERR: atom 9 LEU 1HD1 not found in molecular structure %READC-ERR: atom 9 LEU 2HD1 not found in molecular structure %READC-ERR: atom 9 LEU 3HD1 not found in molecular structure %READC-ERR: atom 9 LEU 1HD2 not found in molecular structure %READC-ERR: atom 9 LEU 2HD2 not found in molecular structure %READC-ERR: atom 9 LEU 3HD2 not found in molecular structure %READC-ERR: atom 9 LEU QQD not found in molecular structure %READC-ERR: atom 10 GLU 2HB not found in molecular structure %READC-ERR: atom 10 GLU 3HB not found in molecular structure %READC-ERR: atom 10 GLU QB not found in molecular structure %READC-ERR: atom 10 GLU 2HG not found in molecular structure %READC-ERR: atom 10 GLU 3HG not found in molecular structure %READC-ERR: atom 10 GLU QG not found in molecular structure %READC-ERR: atom 11 MET 2HB not found in molecular structure %READC-ERR: atom 11 MET 3HB not found in molecular structure %READC-ERR: atom 11 MET QB not found in molecular structure %READC-ERR: atom 11 MET 2HG not found in molecular structure %READC-ERR: atom 11 MET 3HG not found in molecular structure %READC-ERR: atom 11 MET QG not found in molecular structure %READC-ERR: atom 11 MET QE not found in molecular structure %READC-ERR: atom 11 MET 1HE not found in molecular structure %READC-ERR: atom 11 MET 2HE not found in molecular structure %READC-ERR: atom 11 MET 3HE not found in molecular structure %READC-ERR: atom 12 ALA QB not found in molecular structure %READC-ERR: atom 12 ALA 1HB not found in molecular structure %READC-ERR: atom 12 ALA 2HB not found in molecular structure %READC-ERR: atom 12 ALA 3HB not found in molecular structure %READC-ERR: atom 13 SER 2HB not found in molecular structure %READC-ERR: atom 13 SER 3HB not found in molecular structure %READC-ERR: atom 13 SER QB not found in molecular structure %READC-ERR: atom 14 GLU 2HB not found in molecular structure %READC-ERR: atom 14 GLU 3HB not found in molecular structure %READC-ERR: atom 14 GLU QB not found in molecular structure %READC-ERR: atom 14 GLU 2HG not found in molecular structure %READC-ERR: atom 14 GLU 3HG not found in molecular structure %READC-ERR: atom 14 GLU QG not found in molecular structure %READC-ERR: atom 15 GLU 2HB not found in molecular structure %READC-ERR: atom 15 GLU 3HB not found in molecular structure %READC-ERR: atom 15 GLU QB not found in molecular structure %READC-ERR: atom 15 GLU 2HG not found in molecular structure %READC-ERR: atom 15 GLU 3HG not found in molecular structure %READC-ERR: atom 15 GLU QG not found in molecular structure %READC-ERR: atom 16 GLY 1HA not found in molecular structure %READC-ERR: atom 16 GLY 2HA not found in molecular structure %READC-ERR: atom 16 GLY QA not found in molecular structure %READC-ERR: atom 17 GLN 2HB not found in molecular structure %READC-ERR: atom 17 GLN 3HB not found in molecular structure %READC-ERR: atom 17 GLN QB not found in molecular structure %READC-ERR: atom 17 GLN 2HG not found in molecular structure %READC-ERR: atom 17 GLN 3HG not found in molecular structure %READC-ERR: atom 17 GLN QG not found in molecular structure %READC-ERR: atom 17 GLN 1HE2 not found in molecular structure %READC-ERR: atom 17 GLN 2HE2 not found in molecular structure %READC-ERR: atom 17 GLN QE2 not found in molecular structure %READC-ERR: atom 18 VAL QG1 not found in molecular structure %READC-ERR: atom 18 VAL QG2 not found in molecular structure %READC-ERR: atom 18 VAL 1HG1 not found in molecular structure %READC-ERR: atom 18 VAL 2HG1 not found in molecular structure %READC-ERR: atom 18 VAL 3HG1 not found in molecular structure %READC-ERR: atom 18 VAL 1HG2 not found in molecular structure %READC-ERR: atom 18 VAL 2HG2 not found in molecular structure %READC-ERR: atom 18 VAL 3HG2 not found in molecular structure %READC-ERR: atom 18 VAL QQG not found in molecular structure %READC-ERR: atom 19 ILE QG2 not found in molecular structure %READC-ERR: atom 19 ILE 1HG2 not found in molecular structure %READC-ERR: atom 19 ILE 2HG2 not found in molecular structure %READC-ERR: atom 19 ILE 3HG2 not found in molecular structure %READC-ERR: atom 19 ILE 2HG1 not found in molecular structure %READC-ERR: atom 19 ILE 3HG1 not found in molecular structure %READC-ERR: atom 19 ILE QG1 not found in molecular structure %READC-ERR: atom 19 ILE QD1 not found in molecular structure %READC-ERR: atom 19 ILE 1HD1 not found in molecular structure %READC-ERR: atom 19 ILE 2HD1 not found in molecular structure %READC-ERR: atom 19 ILE 3HD1 not found in molecular structure %READC-ERR: atom 20 ALA QB not found in molecular structure %READC-ERR: atom 20 ALA 1HB not found in molecular structure %READC-ERR: atom 20 ALA 2HB not found in molecular structure %READC-ERR: atom 20 ALA 3HB not found in molecular structure %READC-ERR: atom 21 CYS 2HB not found in molecular structure %READC-ERR: atom 21 CYS 3HB not found in molecular structure %READC-ERR: atom 21 CYS QB not found in molecular structure %READC-ERR: atom 22 HIS 2HB not found in molecular structure %READC-ERR: atom 22 HIS 3HB not found in molecular structure %READC-ERR: atom 22 HIS QB not found in molecular structure %READC-ERR: atom 23 THR QG2 not found in molecular structure %READC-ERR: atom 23 THR 1HG2 not found in molecular structure %READC-ERR: atom 23 THR 2HG2 not found in molecular structure %READC-ERR: atom 23 THR 3HG2 not found in molecular structure %READC-ERR: atom 24 VAL QG1 not found in molecular structure %READC-ERR: atom 24 VAL QG2 not found in molecular structure %READC-ERR: atom 24 VAL 1HG1 not found in molecular structure %READC-ERR: atom 24 VAL 2HG1 not found in molecular structure %READC-ERR: atom 24 VAL 3HG1 not found in molecular structure %READC-ERR: atom 24 VAL 1HG2 not found in molecular structure %READC-ERR: atom 24 VAL 2HG2 not found in molecular structure %READC-ERR: atom 24 VAL 3HG2 not found in molecular structure %READC-ERR: atom 24 VAL QQG not found in molecular structure %READC-ERR: atom 25 GLU 2HB not found in molecular structure %READC-ERR: atom 25 GLU 3HB not found in molecular structure %READC-ERR: atom 25 GLU QB not found in molecular structure %READC-ERR: atom 25 GLU 2HG not found in molecular structure %READC-ERR: atom 25 GLU 3HG not found in molecular structure %READC-ERR: atom 25 GLU QG not found in molecular structure %READC-ERR: atom 26 THR QG2 not found in molecular structure %READC-ERR: atom 26 THR 1HG2 not found in molecular structure %READC-ERR: atom 26 THR 2HG2 not found in molecular structure %READC-ERR: atom 26 THR 3HG2 not found in molecular structure %READC-ERR: atom 27 TRP 2HB not found in molecular structure %READC-ERR: atom 27 TRP 3HB not found in molecular structure %READC-ERR: atom 27 TRP QB not found in molecular structure %READC-ERR: atom 28 ASN 2HB not found in molecular structure %READC-ERR: atom 28 ASN 3HB not found in molecular structure %READC-ERR: atom 28 ASN QB not found in molecular structure %READC-ERR: atom 28 ASN 1HD2 not found in molecular structure %READC-ERR: atom 28 ASN 2HD2 not found in molecular structure %READC-ERR: atom 28 ASN QD2 not found in molecular structure %READC-ERR: atom 29 GLU 2HB not found in molecular structure %READC-ERR: atom 29 GLU 3HB not found in molecular structure %READC-ERR: atom 29 GLU QB not found in molecular structure %READC-ERR: atom 29 GLU 2HG not found in molecular structure %READC-ERR: atom 29 GLU 3HG not found in molecular structure %READC-ERR: atom 29 GLU QG not found in molecular structure %READC-ERR: atom 30 GLN 2HB not found in molecular structure %READC-ERR: atom 30 GLN 3HB not found in molecular structure %READC-ERR: atom 30 GLN QB not found in molecular structure %READC-ERR: atom 30 GLN 2HG not found in molecular structure %READC-ERR: atom 30 GLN 3HG not found in molecular structure %READC-ERR: atom 30 GLN QG not found in molecular structure %READC-ERR: atom 30 GLN 1HE2 not found in molecular structure %READC-ERR: atom 30 GLN 2HE2 not found in molecular structure %READC-ERR: atom 30 GLN QE2 not found in molecular structure %READC-ERR: atom 31 LEU 2HB not found in molecular structure %READC-ERR: atom 31 LEU 3HB not found in molecular structure %READC-ERR: atom 31 LEU QB not found in molecular structure %READC-ERR: atom 31 LEU QD1 not found in molecular structure %READC-ERR: atom 31 LEU QD2 not found in molecular structure %READC-ERR: atom 31 LEU 1HD1 not found in molecular structure %READC-ERR: atom 31 LEU 2HD1 not found in molecular structure %READC-ERR: atom 31 LEU 3HD1 not found in molecular structure %READC-ERR: atom 31 LEU 1HD2 not found in molecular structure %READC-ERR: atom 31 LEU 2HD2 not found in molecular structure %READC-ERR: atom 31 LEU 3HD2 not found in molecular structure %READC-ERR: atom 31 LEU QQD not found in molecular structure %READC-ERR: atom 32 GLN 2HB not found in molecular structure %READC-ERR: atom 32 GLN 3HB not found in molecular structure %READC-ERR: atom 32 GLN QB not found in molecular structure %READC-ERR: atom 32 GLN 2HG not found in molecular structure %READC-ERR: atom 32 GLN 3HG not found in molecular structure %READC-ERR: atom 32 GLN QG not found in molecular structure %READC-ERR: atom 32 GLN 1HE2 not found in molecular structure %READC-ERR: atom 32 GLN 2HE2 not found in molecular structure %READC-ERR: atom 32 GLN QE2 not found in molecular structure %READC-ERR: atom 33 LYS 2HB not found in molecular structure %READC-ERR: atom 33 LYS 3HB not found in molecular structure %READC-ERR: atom 33 LYS QB not found in molecular structure %READC-ERR: atom 33 LYS 2HG not found in molecular structure %READC-ERR: atom 33 LYS 3HG not found in molecular structure %READC-ERR: atom 33 LYS QG not found in molecular structure %READC-ERR: atom 33 LYS 2HD not found in molecular structure %READC-ERR: atom 33 LYS 3HD not found in molecular structure %READC-ERR: atom 33 LYS QD not found in molecular structure %READC-ERR: atom 33 LYS 2HE not found in molecular structure %READC-ERR: atom 33 LYS 3HE not found in molecular structure %READC-ERR: atom 33 LYS QE not found in molecular structure %READC-ERR: atom 33 LYS 1HZ not found in molecular structure %READC-ERR: atom 33 LYS 2HZ not found in molecular structure %READC-ERR: atom 33 LYS 3HZ not found in molecular structure %READC-ERR: atom 33 LYS QZ not found in molecular structure %READC-ERR: atom 34 ALA QB not found in molecular structure %READC-ERR: atom 34 ALA 1HB not found in molecular structure %READC-ERR: atom 34 ALA 2HB not found in molecular structure %READC-ERR: atom 34 ALA 3HB not found in molecular structure %READC-ERR: atom 35 ASN 2HB not found in molecular structure %READC-ERR: atom 35 ASN 3HB not found in molecular structure %READC-ERR: atom 35 ASN QB not found in molecular structure %READC-ERR: atom 35 ASN 1HD2 not found in molecular structure %READC-ERR: atom 35 ASN 2HD2 not found in molecular structure %READC-ERR: atom 35 ASN QD2 not found in molecular structure %READC-ERR: atom 36 GLU 2HB not found in molecular structure %READC-ERR: atom 36 GLU 3HB not found in molecular structure %READC-ERR: atom 36 GLU QB not found in molecular structure %READC-ERR: atom 36 GLU 2HG not found in molecular structure %READC-ERR: atom 36 GLU 3HG not found in molecular structure %READC-ERR: atom 36 GLU QG not found in molecular structure %READC-ERR: atom 37 SER 2HB not found in molecular structure %READC-ERR: atom 37 SER 3HB not found in molecular structure %READC-ERR: atom 37 SER QB not found in molecular structure %READC-ERR: atom 38 LYS 2HB not found in molecular structure %READC-ERR: atom 38 LYS 3HB not found in molecular structure %READC-ERR: atom 38 LYS QB not found in molecular structure %READC-ERR: atom 38 LYS 2HG not found in molecular structure %READC-ERR: atom 38 LYS 3HG not found in molecular structure %READC-ERR: atom 38 LYS QG not found in molecular structure %READC-ERR: atom 38 LYS 2HD not found in molecular structure %READC-ERR: atom 38 LYS 3HD not found in molecular structure %READC-ERR: atom 38 LYS QD not found in molecular structure %READC-ERR: atom 38 LYS 2HE not found in molecular structure %READC-ERR: atom 38 LYS 3HE not found in molecular structure %READC-ERR: atom 38 LYS QE not found in molecular structure %READC-ERR: atom 38 LYS 1HZ not found in molecular structure %READC-ERR: atom 38 LYS 2HZ not found in molecular structure %READC-ERR: atom 38 LYS 3HZ not found in molecular structure %READC-ERR: atom 38 LYS QZ not found in molecular structure %READC-ERR: atom 39 THR QG2 not found in molecular structure %READC-ERR: atom 39 THR 1HG2 not found in molecular structure %READC-ERR: atom 39 THR 2HG2 not found in molecular structure %READC-ERR: atom 39 THR 3HG2 not found in molecular structure %READC-ERR: atom 40 LEU 2HB not found in molecular structure %READC-ERR: atom 40 LEU 3HB not found in molecular structure %READC-ERR: atom 40 LEU QB not found in molecular structure %READC-ERR: atom 40 LEU QD1 not found in molecular structure %READC-ERR: atom 40 LEU QD2 not found in molecular structure %READC-ERR: atom 40 LEU 1HD1 not found in molecular structure %READC-ERR: atom 40 LEU 2HD1 not found in molecular structure %READC-ERR: atom 40 LEU 3HD1 not found in molecular structure %READC-ERR: atom 40 LEU 1HD2 not found in molecular structure %READC-ERR: atom 40 LEU 2HD2 not found in molecular structure %READC-ERR: atom 40 LEU 3HD2 not found in molecular structure %READC-ERR: atom 40 LEU QQD not found in molecular structure %READC-ERR: atom 41 VAL QG1 not found in molecular structure %READC-ERR: atom 41 VAL QG2 not found in molecular structure %READC-ERR: atom 41 VAL 1HG1 not found in molecular structure %READC-ERR: atom 41 VAL 2HG1 not found in molecular structure %READC-ERR: atom 41 VAL 3HG1 not found in molecular structure %READC-ERR: atom 41 VAL 1HG2 not found in molecular structure %READC-ERR: atom 41 VAL 2HG2 not found in molecular structure %READC-ERR: atom 41 VAL 3HG2 not found in molecular structure %READC-ERR: atom 41 VAL QQG not found in molecular structure %READC-ERR: atom 42 VAL QG1 not found in molecular structure %READC-ERR: atom 42 VAL QG2 not found in molecular structure %READC-ERR: atom 42 VAL 1HG1 not found in molecular structure %READC-ERR: atom 42 VAL 2HG1 not found in molecular structure %READC-ERR: atom 42 VAL 3HG1 not found in molecular structure %READC-ERR: atom 42 VAL 1HG2 not found in molecular structure %READC-ERR: atom 42 VAL 2HG2 not found in molecular structure %READC-ERR: atom 42 VAL 3HG2 not found in molecular structure %READC-ERR: atom 42 VAL QQG not found in molecular structure %READC-ERR: atom 43 VAL QG1 not found in molecular structure %READC-ERR: atom 43 VAL QG2 not found in molecular structure %READC-ERR: atom 43 VAL 1HG1 not found in molecular structure %READC-ERR: atom 43 VAL 2HG1 not found in molecular structure %READC-ERR: atom 43 VAL 3HG1 not found in molecular structure %READC-ERR: atom 43 VAL 1HG2 not found in molecular structure %READC-ERR: atom 43 VAL 2HG2 not found in molecular structure %READC-ERR: atom 43 VAL 3HG2 not found in molecular structure %READC-ERR: atom 43 VAL QQG not found in molecular structure %READC-ERR: atom 44 ASP 2HB not found in molecular structure %READC-ERR: atom 44 ASP 3HB not found in molecular structure %READC-ERR: atom 44 ASP QB not found in molecular structure %READC-ERR: atom 45 PHE 2HB not found in molecular structure %READC-ERR: atom 45 PHE 3HB not found in molecular structure %READC-ERR: atom 45 PHE QB not found in molecular structure %READC-ERR: atom 45 PHE QD not found in molecular structure %READC-ERR: atom 45 PHE QE not found in molecular structure %READC-ERR: atom 45 PHE QR not found in molecular structure %READC-ERR: atom 46 THR QG2 not found in molecular structure %READC-ERR: atom 46 THR 1HG2 not found in molecular structure %READC-ERR: atom 46 THR 2HG2 not found in molecular structure %READC-ERR: atom 46 THR 3HG2 not found in molecular structure %READC-ERR: atom 47 ALA QB not found in molecular structure %READC-ERR: atom 47 ALA 1HB not found in molecular structure %READC-ERR: atom 47 ALA 2HB not found in molecular structure %READC-ERR: atom 47 ALA 3HB not found in molecular structure %READC-ERR: atom 48 SER 2HB not found in molecular structure %READC-ERR: atom 48 SER 3HB not found in molecular structure %READC-ERR: atom 48 SER QB not found in molecular structure %READC-ERR: atom 49 TRP 2HB not found in molecular structure %READC-ERR: atom 49 TRP 3HB not found in molecular structure %READC-ERR: atom 49 TRP QB not found in molecular structure %READC-ERR: atom 50 CYS 2HB not found in molecular structure %READC-ERR: atom 50 CYS 3HB not found in molecular structure %READC-ERR: atom 50 CYS QB not found in molecular structure %READC-ERR: atom 51 GLY 1HA not found in molecular structure %READC-ERR: atom 51 GLY 2HA not found in molecular structure %READC-ERR: atom 51 GLY QA not found in molecular structure %READC-ERR: atom 52 PRO 2HB not found in molecular structure %READC-ERR: atom 52 PRO 3HB not found in molecular structure %READC-ERR: atom 52 PRO QB not found in molecular structure %READC-ERR: atom 52 PRO 2HG not found in molecular structure %READC-ERR: atom 52 PRO 3HG not found in molecular structure %READC-ERR: atom 52 PRO QG not found in molecular structure %READC-ERR: atom 52 PRO 2HD not found in molecular structure %READC-ERR: atom 52 PRO 3HD not found in molecular structure %READC-ERR: atom 52 PRO QD not found in molecular structure %READC-ERR: atom 53 CYS 2HB not found in molecular structure %READC-ERR: atom 53 CYS 3HB not found in molecular structure %READC-ERR: atom 53 CYS QB not found in molecular structure %READC-ERR: atom 54 ARG 2HB not found in molecular structure %READC-ERR: atom 54 ARG 3HB not found in molecular structure %READC-ERR: atom 54 ARG QB not found in molecular structure %READC-ERR: atom 54 ARG 2HG not found in molecular structure %READC-ERR: atom 54 ARG 3HG not found in molecular structure %READC-ERR: atom 54 ARG QG not found in molecular structure %READC-ERR: atom 54 ARG 2HD not found in molecular structure %READC-ERR: atom 54 ARG 3HD not found in molecular structure %READC-ERR: atom 54 ARG QD not found in molecular structure %READC-ERR: atom 54 ARG 1HH1 not found in molecular structure %READC-ERR: atom 54 ARG 2HH1 not found in molecular structure %READC-ERR: atom 54 ARG QH1 not found in molecular structure %READC-ERR: atom 54 ARG 1HH2 not found in molecular structure %READC-ERR: atom 54 ARG 2HH2 not found in molecular structure %READC-ERR: atom 54 ARG QH2 not found in molecular structure %READC-ERR: atom 55 PHE 2HB not found in molecular structure %READC-ERR: atom 55 PHE 3HB not found in molecular structure %READC-ERR: atom 55 PHE QB not found in molecular structure %READC-ERR: atom 55 PHE QD not found in molecular structure %READC-ERR: atom 55 PHE QE not found in molecular structure %READC-ERR: atom 55 PHE QR not found in molecular structure %READC-ERR: atom 56 ILE QG2 not found in molecular structure %READC-ERR: atom 56 ILE 1HG2 not found in molecular structure %READC-ERR: atom 56 ILE 2HG2 not found in molecular structure %READC-ERR: atom 56 ILE 3HG2 not found in molecular structure %READC-ERR: atom 56 ILE 2HG1 not found in molecular structure %READC-ERR: atom 56 ILE 3HG1 not found in molecular structure %READC-ERR: atom 56 ILE QG1 not found in molecular structure %READC-ERR: atom 56 ILE QD1 not found in molecular structure %READC-ERR: atom 56 ILE 1HD1 not found in molecular structure %READC-ERR: atom 56 ILE 2HD1 not found in molecular structure %READC-ERR: atom 56 ILE 3HD1 not found in molecular structure %READC-ERR: atom 57 ALA QB not found in molecular structure %READC-ERR: atom 57 ALA 1HB not found in molecular structure %READC-ERR: atom 57 ALA 2HB not found in molecular structure %READC-ERR: atom 57 ALA 3HB not found in molecular structure %READC-ERR: atom 58 PRO 2HB not found in molecular structure %READC-ERR: atom 58 PRO 3HB not found in molecular structure %READC-ERR: atom 58 PRO QB not found in molecular structure %READC-ERR: atom 58 PRO 2HG not found in molecular structure %READC-ERR: atom 58 PRO 3HG not found in molecular structure %READC-ERR: atom 58 PRO QG not found in molecular structure %READC-ERR: atom 58 PRO 2HD not found in molecular structure %READC-ERR: atom 58 PRO 3HD not found in molecular structure %READC-ERR: atom 58 PRO QD not found in molecular structure %READC-ERR: atom 59 PHE 2HB not found in molecular structure %READC-ERR: atom 59 PHE 3HB not found in molecular structure %READC-ERR: atom 59 PHE QB not found in molecular structure %READC-ERR: atom 59 PHE QD not found in molecular structure %READC-ERR: atom 59 PHE QE not found in molecular structure %READC-ERR: atom 59 PHE QR not found in molecular structure %READC-ERR: atom 60 PHE 2HB not found in molecular structure %READC-ERR: atom 60 PHE 3HB not found in molecular structure %READC-ERR: atom 60 PHE QB not found in molecular structure %READC-ERR: atom 60 PHE QD not found in molecular structure %READC-ERR: atom 60 PHE QE not found in molecular structure %READC-ERR: atom 60 PHE QR not found in molecular structure %READC-ERR: atom 61 ALA QB not found in molecular structure %READC-ERR: atom 61 ALA 1HB not found in molecular structure %READC-ERR: atom 61 ALA 2HB not found in molecular structure %READC-ERR: atom 61 ALA 3HB not found in molecular structure %READC-ERR: atom 62 ASP 2HB not found in molecular structure %READC-ERR: atom 62 ASP 3HB not found in molecular structure %READC-ERR: atom 62 ASP QB not found in molecular structure %READC-ERR: atom 63 LEU 2HB not found in molecular structure %READC-ERR: atom 63 LEU 3HB not found in molecular structure %READC-ERR: atom 63 LEU QB not found in molecular structure %READC-ERR: atom 63 LEU QD1 not found in molecular structure %READC-ERR: atom 63 LEU QD2 not found in molecular structure %READC-ERR: atom 63 LEU 1HD1 not found in molecular structure %READC-ERR: atom 63 LEU 2HD1 not found in molecular structure %READC-ERR: atom 63 LEU 3HD1 not found in molecular structure %READC-ERR: atom 63 LEU 1HD2 not found in molecular structure %READC-ERR: atom 63 LEU 2HD2 not found in molecular structure %READC-ERR: atom 63 LEU 3HD2 not found in molecular structure %READC-ERR: atom 63 LEU QQD not found in molecular structure %READC-ERR: atom 64 ALA QB not found in molecular structure %READC-ERR: atom 64 ALA 1HB not found in molecular structure %READC-ERR: atom 64 ALA 2HB not found in molecular structure %READC-ERR: atom 64 ALA 3HB not found in molecular structure %READC-ERR: atom 65 LYS 2HB not found in molecular structure %READC-ERR: atom 65 LYS 3HB not found in molecular structure %READC-ERR: atom 65 LYS QB not found in molecular structure %READC-ERR: atom 65 LYS 2HG not found in molecular structure %READC-ERR: atom 65 LYS 3HG not found in molecular structure %READC-ERR: atom 65 LYS QG not found in molecular structure %READC-ERR: atom 65 LYS 2HD not found in molecular structure %READC-ERR: atom 65 LYS 3HD not found in molecular structure %READC-ERR: atom 65 LYS QD not found in molecular structure %READC-ERR: atom 65 LYS 2HE not found in molecular structure %READC-ERR: atom 65 LYS 3HE not found in molecular structure %READC-ERR: atom 65 LYS QE not found in molecular structure %READC-ERR: atom 65 LYS 1HZ not found in molecular structure %READC-ERR: atom 65 LYS 2HZ not found in molecular structure %READC-ERR: atom 65 LYS 3HZ not found in molecular structure %READC-ERR: atom 65 LYS QZ not found in molecular structure %READC-ERR: atom 66 LYS 2HB not found in molecular structure %READC-ERR: atom 66 LYS 3HB not found in molecular structure %READC-ERR: atom 66 LYS QB not found in molecular structure %READC-ERR: atom 66 LYS 2HG not found in molecular structure %READC-ERR: atom 66 LYS 3HG not found in molecular structure %READC-ERR: atom 66 LYS QG not found in molecular structure %READC-ERR: atom 66 LYS 2HD not found in molecular structure %READC-ERR: atom 66 LYS 3HD not found in molecular structure %READC-ERR: atom 66 LYS QD not found in molecular structure %READC-ERR: atom 66 LYS 2HE not found in molecular structure %READC-ERR: atom 66 LYS 3HE not found in molecular structure %READC-ERR: atom 66 LYS QE not found in molecular structure %READC-ERR: atom 66 LYS 1HZ not found in molecular structure %READC-ERR: atom 66 LYS 2HZ not found in molecular structure %READC-ERR: atom 66 LYS 3HZ not found in molecular structure %READC-ERR: atom 66 LYS QZ not found in molecular structure %READC-ERR: atom 67 LEU 2HB not found in molecular structure %READC-ERR: atom 67 LEU 3HB not found in molecular structure %READC-ERR: atom 67 LEU QB not found in molecular structure %READC-ERR: atom 67 LEU QD1 not found in molecular structure %READC-ERR: atom 67 LEU QD2 not found in molecular structure %READC-ERR: atom 67 LEU 1HD1 not found in molecular structure %READC-ERR: atom 67 LEU 2HD1 not found in molecular structure %READC-ERR: atom 67 LEU 3HD1 not found in molecular structure %READC-ERR: atom 67 LEU 1HD2 not found in molecular structure %READC-ERR: atom 67 LEU 2HD2 not found in molecular structure %READC-ERR: atom 67 LEU 3HD2 not found in molecular structure %READC-ERR: atom 67 LEU QQD not found in molecular structure %READC-ERR: atom 68 PRO 2HB not found in molecular structure %READC-ERR: atom 68 PRO 3HB not found in molecular structure %READC-ERR: atom 68 PRO QB not found in molecular structure %READC-ERR: atom 68 PRO 2HG not found in molecular structure %READC-ERR: atom 68 PRO 3HG not found in molecular structure %READC-ERR: atom 68 PRO QG not found in molecular structure %READC-ERR: atom 68 PRO 2HD not found in molecular structure %READC-ERR: atom 68 PRO 3HD not found in molecular structure %READC-ERR: atom 68 PRO QD not found in molecular structure %READC-ERR: atom 69 ASN 2HB not found in molecular structure %READC-ERR: atom 69 ASN 3HB not found in molecular structure %READC-ERR: atom 69 ASN QB not found in molecular structure %READC-ERR: atom 69 ASN 1HD2 not found in molecular structure %READC-ERR: atom 69 ASN 2HD2 not found in molecular structure %READC-ERR: atom 69 ASN QD2 not found in molecular structure %READC-ERR: atom 70 VAL QG1 not found in molecular structure %READC-ERR: atom 70 VAL QG2 not found in molecular structure %READC-ERR: atom 70 VAL 1HG1 not found in molecular structure %READC-ERR: atom 70 VAL 2HG1 not found in molecular structure %READC-ERR: atom 70 VAL 3HG1 not found in molecular structure %READC-ERR: atom 70 VAL 1HG2 not found in molecular structure %READC-ERR: atom 70 VAL 2HG2 not found in molecular structure %READC-ERR: atom 70 VAL 3HG2 not found in molecular structure %READC-ERR: atom 70 VAL QQG not found in molecular structure %READC-ERR: atom 71 LEU 2HB not found in molecular structure %READC-ERR: atom 71 LEU 3HB not found in molecular structure %READC-ERR: atom 71 LEU QB not found in molecular structure %READC-ERR: atom 71 LEU QD1 not found in molecular structure %READC-ERR: atom 71 LEU QD2 not found in molecular structure %READC-ERR: atom 71 LEU 1HD1 not found in molecular structure %READC-ERR: atom 71 LEU 2HD1 not found in molecular structure %READC-ERR: atom 71 LEU 3HD1 not found in molecular structure %READC-ERR: atom 71 LEU 1HD2 not found in molecular structure %READC-ERR: atom 71 LEU 2HD2 not found in molecular structure %READC-ERR: atom 71 LEU 3HD2 not found in molecular structure %READC-ERR: atom 71 LEU QQD not found in molecular structure %READC-ERR: atom 72 PHE 2HB not found in molecular structure %READC-ERR: atom 72 PHE 3HB not found in molecular structure %READC-ERR: atom 72 PHE QB not found in molecular structure %READC-ERR: atom 72 PHE QD not found in molecular structure %READC-ERR: atom 72 PHE QE not found in molecular structure %READC-ERR: atom 72 PHE QR not found in molecular structure %READC-ERR: atom 73 LEU 2HB not found in molecular structure %READC-ERR: atom 73 LEU 3HB not found in molecular structure %READC-ERR: atom 73 LEU QB not found in molecular structure %READC-ERR: atom 73 LEU QD1 not found in molecular structure %READC-ERR: atom 73 LEU QD2 not found in molecular structure %READC-ERR: atom 73 LEU 1HD1 not found in molecular structure %READC-ERR: atom 73 LEU 2HD1 not found in molecular structure %READC-ERR: atom 73 LEU 3HD1 not found in molecular structure %READC-ERR: atom 73 LEU 1HD2 not found in molecular structure %READC-ERR: atom 73 LEU 2HD2 not found in molecular structure %READC-ERR: atom 73 LEU 3HD2 not found in molecular structure %READC-ERR: atom 73 LEU QQD not found in molecular structure %READC-ERR: atom 74 LYS 2HB not found in molecular structure %READC-ERR: atom 74 LYS 3HB not found in molecular structure %READC-ERR: atom 74 LYS QB not found in molecular structure %READC-ERR: atom 74 LYS 2HG not found in molecular structure %READC-ERR: atom 74 LYS 3HG not found in molecular structure %READC-ERR: atom 74 LYS QG not found in molecular structure %READC-ERR: atom 74 LYS 2HD not found in molecular structure %READC-ERR: atom 74 LYS 3HD not found in molecular structure %READC-ERR: atom 74 LYS QD not found in molecular structure %READC-ERR: atom 74 LYS 2HE not found in molecular structure %READC-ERR: atom 74 LYS 3HE not found in molecular structure %READC-ERR: atom 74 LYS QE not found in molecular structure %READC-ERR: atom 74 LYS 1HZ not found in molecular structure %READC-ERR: atom 74 LYS 2HZ not found in molecular structure %READC-ERR: atom 74 LYS 3HZ not found in molecular structure %READC-ERR: atom 74 LYS QZ not found in molecular structure %READC-ERR: atom 75 VAL QG1 not found in molecular structure %READC-ERR: atom 75 VAL QG2 not found in molecular structure %READC-ERR: atom 75 VAL 1HG1 not found in molecular structure %READC-ERR: atom 75 VAL 2HG1 not found in molecular structure %READC-ERR: atom 75 VAL 3HG1 not found in molecular structure %READC-ERR: atom 75 VAL 1HG2 not found in molecular structure %READC-ERR: atom 75 VAL 2HG2 not found in molecular structure %READC-ERR: atom 75 VAL 3HG2 not found in molecular structure %READC-ERR: atom 75 VAL QQG not found in molecular structure %READC-ERR: atom 76 ASP 2HB not found in molecular structure %READC-ERR: atom 76 ASP 3HB not found in molecular structure %READC-ERR: atom 76 ASP QB not found in molecular structure %READC-ERR: atom 77 THR QG2 not found in molecular structure %READC-ERR: atom 77 THR 1HG2 not found in molecular structure %READC-ERR: atom 77 THR 2HG2 not found in molecular structure %READC-ERR: atom 77 THR 3HG2 not found in molecular structure %READC-ERR: atom 78 ASP 2HB not found in molecular structure %READC-ERR: atom 78 ASP 3HB not found in molecular structure %READC-ERR: atom 78 ASP QB not found in molecular structure %READC-ERR: atom 79 GLU 2HB not found in molecular structure %READC-ERR: atom 79 GLU 3HB not found in molecular structure %READC-ERR: atom 79 GLU QB not found in molecular structure %READC-ERR: atom 79 GLU 2HG not found in molecular structure %READC-ERR: atom 79 GLU 3HG not found in molecular structure %READC-ERR: atom 79 GLU QG not found in molecular structure %READC-ERR: atom 80 LEU 2HB not found in molecular structure %READC-ERR: atom 80 LEU 3HB not found in molecular structure %READC-ERR: atom 80 LEU QB not found in molecular structure %READC-ERR: atom 80 LEU QD1 not found in molecular structure %READC-ERR: atom 80 LEU QD2 not found in molecular structure %READC-ERR: atom 80 LEU 1HD1 not found in molecular structure %READC-ERR: atom 80 LEU 2HD1 not found in molecular structure %READC-ERR: atom 80 LEU 3HD1 not found in molecular structure %READC-ERR: atom 80 LEU 1HD2 not found in molecular structure %READC-ERR: atom 80 LEU 2HD2 not found in molecular structure %READC-ERR: atom 80 LEU 3HD2 not found in molecular structure %READC-ERR: atom 80 LEU QQD not found in molecular structure %READC-ERR: atom 81 LYS 2HB not found in molecular structure %READC-ERR: atom 81 LYS 3HB not found in molecular structure %READC-ERR: atom 81 LYS QB not found in molecular structure %READC-ERR: atom 81 LYS 2HG not found in molecular structure %READC-ERR: atom 81 LYS 3HG not found in molecular structure %READC-ERR: atom 81 LYS QG not found in molecular structure %READC-ERR: atom 81 LYS 2HD not found in molecular structure %READC-ERR: atom 81 LYS 3HD not found in molecular structure %READC-ERR: atom 81 LYS QD not found in molecular structure %READC-ERR: atom 81 LYS 2HE not found in molecular structure %READC-ERR: atom 81 LYS 3HE not found in molecular structure %READC-ERR: atom 81 LYS QE not found in molecular structure %READC-ERR: atom 81 LYS 1HZ not found in molecular structure %READC-ERR: atom 81 LYS 2HZ not found in molecular structure %READC-ERR: atom 81 LYS 3HZ not found in molecular structure %READC-ERR: atom 81 LYS QZ not found in molecular structure %READC-ERR: atom 82 SER 2HB not found in molecular structure %READC-ERR: atom 82 SER 3HB not found in molecular structure %READC-ERR: atom 82 SER QB not found in molecular structure %READC-ERR: atom 83 VAL QG1 not found in molecular structure %READC-ERR: atom 83 VAL QG2 not found in molecular structure %READC-ERR: atom 83 VAL 1HG1 not found in molecular structure %READC-ERR: atom 83 VAL 2HG1 not found in molecular structure %READC-ERR: atom 83 VAL 3HG1 not found in molecular structure %READC-ERR: atom 83 VAL 1HG2 not found in molecular structure %READC-ERR: atom 83 VAL 2HG2 not found in molecular structure %READC-ERR: atom 83 VAL 3HG2 not found in molecular structure %READC-ERR: atom 83 VAL QQG not found in molecular structure %READC-ERR: atom 84 ALA QB not found in molecular structure %READC-ERR: atom 84 ALA 1HB not found in molecular structure %READC-ERR: atom 84 ALA 2HB not found in molecular structure %READC-ERR: atom 84 ALA 3HB not found in molecular structure %READC-ERR: atom 85 SER 2HB not found in molecular structure %READC-ERR: atom 85 SER 3HB not found in molecular structure %READC-ERR: atom 85 SER QB not found in molecular structure %READC-ERR: atom 86 ASP 2HB not found in molecular structure %READC-ERR: atom 86 ASP 3HB not found in molecular structure %READC-ERR: atom 86 ASP QB not found in molecular structure %READC-ERR: atom 87 TRP 2HB not found in molecular structure %READC-ERR: atom 87 TRP 3HB not found in molecular structure %READC-ERR: atom 87 TRP QB not found in molecular structure %READC-ERR: atom 88 ALA QB not found in molecular structure %READC-ERR: atom 88 ALA 1HB not found in molecular structure %READC-ERR: atom 88 ALA 2HB not found in molecular structure %READC-ERR: atom 88 ALA 3HB not found in molecular structure %READC-ERR: atom 89 ILE QG2 not found in molecular structure %READC-ERR: atom 89 ILE 1HG2 not found in molecular structure %READC-ERR: atom 89 ILE 2HG2 not found in molecular structure %READC-ERR: atom 89 ILE 3HG2 not found in molecular structure %READC-ERR: atom 89 ILE 2HG1 not found in molecular structure %READC-ERR: atom 89 ILE 3HG1 not found in molecular structure %READC-ERR: atom 89 ILE QG1 not found in molecular structure %READC-ERR: atom 89 ILE QD1 not found in molecular structure %READC-ERR: atom 89 ILE 1HD1 not found in molecular structure %READC-ERR: atom 89 ILE 2HD1 not found in molecular structure %READC-ERR: atom 89 ILE 3HD1 not found in molecular structure %READC-ERR: atom 90 GLN 2HB not found in molecular structure %READC-ERR: atom 90 GLN 3HB not found in molecular structure %READC-ERR: atom 90 GLN QB not found in molecular structure %READC-ERR: atom 90 GLN 2HG not found in molecular structure %READC-ERR: atom 90 GLN 3HG not found in molecular structure %READC-ERR: atom 90 GLN QG not found in molecular structure %READC-ERR: atom 90 GLN 1HE2 not found in molecular structure %READC-ERR: atom 90 GLN 2HE2 not found in molecular structure %READC-ERR: atom 90 GLN QE2 not found in molecular structure %READC-ERR: atom 91 ALA QB not found in molecular structure %READC-ERR: atom 91 ALA 1HB not found in molecular structure %READC-ERR: atom 91 ALA 2HB not found in molecular structure %READC-ERR: atom 91 ALA 3HB not found in molecular structure %READC-ERR: atom 92 MET 2HB not found in molecular structure %READC-ERR: atom 92 MET 3HB not found in molecular structure %READC-ERR: atom 92 MET QB not found in molecular structure %READC-ERR: atom 92 MET 2HG not found in molecular structure %READC-ERR: atom 92 MET 3HG not found in molecular structure %READC-ERR: atom 92 MET QG not found in molecular structure %READC-ERR: atom 92 MET QE not found in molecular structure %READC-ERR: atom 92 MET 1HE not found in molecular structure %READC-ERR: atom 92 MET 2HE not found in molecular structure %READC-ERR: atom 92 MET 3HE not found in molecular structure %READC-ERR: atom 93 PRO 2HB not found in molecular structure %READC-ERR: atom 93 PRO 3HB not found in molecular structure %READC-ERR: atom 93 PRO QB not found in molecular structure %READC-ERR: atom 93 PRO 2HG not found in molecular structure %READC-ERR: atom 93 PRO 3HG not found in molecular structure %READC-ERR: atom 93 PRO QG not found in molecular structure %READC-ERR: atom 93 PRO 2HD not found in molecular structure %READC-ERR: atom 93 PRO 3HD not found in molecular structure %READC-ERR: atom 93 PRO QD not found in molecular structure %READC-ERR: atom 94 THR QG2 not found in molecular structure %READC-ERR: atom 94 THR 1HG2 not found in molecular structure %READC-ERR: atom 94 THR 2HG2 not found in molecular structure %READC-ERR: atom 94 THR 3HG2 not found in molecular structure %READC-ERR: atom 95 PHE 2HB not found in molecular structure %READC-ERR: atom 95 PHE 3HB not found in molecular structure %READC-ERR: atom 95 PHE QB not found in molecular structure %READC-ERR: atom 95 PHE QD not found in molecular structure %READC-ERR: atom 95 PHE QE not found in molecular structure %READC-ERR: atom 95 PHE QR not found in molecular structure %READC-ERR: atom 96 MET 2HB not found in molecular structure %READC-ERR: atom 96 MET 3HB not found in molecular structure %READC-ERR: atom 96 MET QB not found in molecular structure %READC-ERR: atom 96 MET 2HG not found in molecular structure %READC-ERR: atom 96 MET 3HG not found in molecular structure %READC-ERR: atom 96 MET QG not found in molecular structure %READC-ERR: atom 96 MET QE not found in molecular structure %READC-ERR: atom 96 MET 1HE not found in molecular structure %READC-ERR: atom 96 MET 2HE not found in molecular structure %READC-ERR: atom 96 MET 3HE not found in molecular structure %READC-ERR: atom 97 PHE 2HB not found in molecular structure %READC-ERR: atom 97 PHE 3HB not found in molecular structure %READC-ERR: atom 97 PHE QB not found in molecular structure %READC-ERR: atom 97 PHE QD not found in molecular structure %READC-ERR: atom 97 PHE QE not found in molecular structure %READC-ERR: atom 97 PHE QR not found in molecular structure %READC-ERR: atom 98 LEU 2HB not found in molecular structure %READC-ERR: atom 98 LEU 3HB not found in molecular structure %READC-ERR: atom 98 LEU QB not found in molecular structure %READC-ERR: atom 98 LEU QD1 not found in molecular structure %READC-ERR: atom 98 LEU QD2 not found in molecular structure %READC-ERR: atom 98 LEU 1HD1 not found in molecular structure %READC-ERR: atom 98 LEU 2HD1 not found in molecular structure %READC-ERR: atom 98 LEU 3HD1 not found in molecular structure %READC-ERR: atom 98 LEU 1HD2 not found in molecular structure %READC-ERR: atom 98 LEU 2HD2 not found in molecular structure %READC-ERR: atom 98 LEU 3HD2 not found in molecular structure %READC-ERR: atom 98 LEU QQD not found in molecular structure %READC-ERR: atom 99 LYS 2HB not found in molecular structure %READC-ERR: atom 99 LYS 3HB not found in molecular structure %READC-ERR: atom 99 LYS QB not found in molecular structure %READC-ERR: atom 99 LYS 2HG not found in molecular structure %READC-ERR: atom 99 LYS 3HG not found in molecular structure %READC-ERR: atom 99 LYS QG not found in molecular structure %READC-ERR: atom 99 LYS 2HD not found in molecular structure %READC-ERR: atom 99 LYS 3HD not found in molecular structure %READC-ERR: atom 99 LYS QD not found in molecular structure %READC-ERR: atom 99 LYS 2HE not found in molecular structure %READC-ERR: atom 99 LYS 3HE not found in molecular structure %READC-ERR: atom 99 LYS QE not found in molecular structure %READC-ERR: atom 99 LYS 1HZ not found in molecular structure %READC-ERR: atom 99 LYS 2HZ not found in molecular structure %READC-ERR: atom 99 LYS 3HZ not found in molecular structure %READC-ERR: atom 99 LYS QZ not found in molecular structure %READC-ERR: atom 100 GLU 2HB not found in molecular structure %READC-ERR: atom 100 GLU 3HB not found in molecular structure %READC-ERR: atom 100 GLU QB not found in molecular structure %READC-ERR: atom 100 GLU 2HG not found in molecular structure %READC-ERR: atom 100 GLU 3HG not found in molecular structure %READC-ERR: atom 100 GLU QG not found in molecular structure %READC-ERR: atom 101 GLY 1HA not found in molecular structure %READC-ERR: atom 101 GLY 2HA not found in molecular structure %READC-ERR: atom 101 GLY QA not found in molecular structure %READC-ERR: atom 102 LYS 2HB not found in molecular structure %READC-ERR: atom 102 LYS 3HB not found in molecular structure %READC-ERR: atom 102 LYS QB not found in molecular structure %READC-ERR: atom 102 LYS 2HG not found in molecular structure %READC-ERR: atom 102 LYS 3HG not found in molecular structure %READC-ERR: atom 102 LYS QG not found in molecular structure %READC-ERR: atom 102 LYS 2HD not found in molecular structure %READC-ERR: atom 102 LYS 3HD not found in molecular structure %READC-ERR: atom 102 LYS QD not found in molecular structure %READC-ERR: atom 102 LYS 2HE not found in molecular structure %READC-ERR: atom 102 LYS 3HE not found in molecular structure %READC-ERR: atom 102 LYS QE not found in molecular structure %READC-ERR: atom 102 LYS 1HZ not found in molecular structure %READC-ERR: atom 102 LYS 2HZ not found in molecular structure %READC-ERR: atom 102 LYS 3HZ not found in molecular structure %READC-ERR: atom 102 LYS QZ not found in molecular structure %READC-ERR: atom 103 ILE QG2 not found in molecular structure %READC-ERR: atom 103 ILE 1HG2 not found in molecular structure %READC-ERR: atom 103 ILE 2HG2 not found in molecular structure %READC-ERR: atom 103 ILE 3HG2 not found in molecular structure %READC-ERR: atom 103 ILE 2HG1 not found in molecular structure %READC-ERR: atom 103 ILE 3HG1 not found in molecular structure %READC-ERR: atom 103 ILE QG1 not found in molecular structure %READC-ERR: atom 103 ILE QD1 not found in molecular structure %READC-ERR: atom 103 ILE 1HD1 not found in molecular structure %READC-ERR: atom 103 ILE 2HD1 not found in molecular structure %READC-ERR: atom 103 ILE 3HD1 not found in molecular structure %READC-ERR: atom 104 LEU 2HB not found in molecular structure %READC-ERR: atom 104 LEU 3HB not found in molecular structure %READC-ERR: atom 104 LEU QB not found in molecular structure %READC-ERR: atom 104 LEU QD1 not found in molecular structure %READC-ERR: atom 104 LEU QD2 not found in molecular structure %READC-ERR: atom 104 LEU 1HD1 not found in molecular structure %READC-ERR: atom 104 LEU 2HD1 not found in molecular structure %READC-ERR: atom 104 LEU 3HD1 not found in molecular structure %READC-ERR: atom 104 LEU 1HD2 not found in molecular structure %READC-ERR: atom 104 LEU 2HD2 not found in molecular structure %READC-ERR: atom 104 LEU 3HD2 not found in molecular structure %READC-ERR: atom 104 LEU QQD not found in molecular structure %READC-ERR: atom 105 ASP 2HB not found in molecular structure %READC-ERR: atom 105 ASP 3HB not found in molecular structure %READC-ERR: atom 105 ASP QB not found in molecular structure %READC-ERR: atom 106 LYS 2HB not found in molecular structure %READC-ERR: atom 106 LYS 3HB not found in molecular structure %READC-ERR: atom 106 LYS QB not found in molecular structure %READC-ERR: atom 106 LYS 2HG not found in molecular structure %READC-ERR: atom 106 LYS 3HG not found in molecular structure %READC-ERR: atom 106 LYS QG not found in molecular structure %READC-ERR: atom 106 LYS 2HD not found in molecular structure %READC-ERR: atom 106 LYS 3HD not found in molecular structure %READC-ERR: atom 106 LYS QD not found in molecular structure %READC-ERR: atom 106 LYS 2HE not found in molecular structure %READC-ERR: atom 106 LYS 3HE not found in molecular structure %READC-ERR: atom 106 LYS QE not found in molecular structure %READC-ERR: atom 106 LYS 1HZ not found in molecular structure %READC-ERR: atom 106 LYS 2HZ not found in molecular structure %READC-ERR: atom 106 LYS 3HZ not found in molecular structure %READC-ERR: atom 106 LYS QZ not found in molecular structure %READC-ERR: atom 107 VAL QG1 not found in molecular structure %READC-ERR: atom 107 VAL QG2 not found in molecular structure %READC-ERR: atom 107 VAL 1HG1 not found in molecular structure %READC-ERR: atom 107 VAL 2HG1 not found in molecular structure %READC-ERR: atom 107 VAL 3HG1 not found in molecular structure %READC-ERR: atom 107 VAL 1HG2 not found in molecular structure %READC-ERR: atom 107 VAL 2HG2 not found in molecular structure %READC-ERR: atom 107 VAL 3HG2 not found in molecular structure %READC-ERR: atom 107 VAL QQG not found in molecular structure %READC-ERR: atom 108 VAL QG1 not found in molecular structure %READC-ERR: atom 108 VAL QG2 not found in molecular structure %READC-ERR: atom 108 VAL 1HG1 not found in molecular structure %READC-ERR: atom 108 VAL 2HG1 not found in molecular structure %READC-ERR: atom 108 VAL 3HG1 not found in molecular structure %READC-ERR: atom 108 VAL 1HG2 not found in molecular structure %READC-ERR: atom 108 VAL 2HG2 not found in molecular structure %READC-ERR: atom 108 VAL 3HG2 not found in molecular structure %READC-ERR: atom 108 VAL QQG not found in molecular structure %READC-ERR: atom 109 GLY 1HA not found in molecular structure %READC-ERR: atom 109 GLY 2HA not found in molecular structure %READC-ERR: atom 109 GLY QA not found in molecular structure %READC-ERR: atom 110 ALA QB not found in molecular structure %READC-ERR: atom 110 ALA 1HB not found in molecular structure %READC-ERR: atom 110 ALA 2HB not found in molecular structure %READC-ERR: atom 110 ALA 3HB not found in molecular structure %READC-ERR: atom 111 LYS 2HB not found in molecular structure %READC-ERR: atom 111 LYS 3HB not found in molecular structure %READC-ERR: atom 111 LYS QB not found in molecular structure %READC-ERR: atom 111 LYS 2HG not found in molecular structure %READC-ERR: atom 111 LYS 3HG not found in molecular structure %READC-ERR: atom 111 LYS QG not found in molecular structure %READC-ERR: atom 111 LYS 2HD not found in molecular structure %READC-ERR: atom 111 LYS 3HD not found in molecular structure %READC-ERR: atom 111 LYS QD not found in molecular structure %READC-ERR: atom 111 LYS 2HE not found in molecular structure %READC-ERR: atom 111 LYS 3HE not found in molecular structure %READC-ERR: atom 111 LYS QE not found in molecular structure %READC-ERR: atom 111 LYS 1HZ not found in molecular structure %READC-ERR: atom 111 LYS 2HZ not found in molecular structure %READC-ERR: atom 111 LYS 3HZ not found in molecular structure %READC-ERR: atom 111 LYS QZ not found in molecular structure %READC-ERR: atom 112 LYS 2HB not found in molecular structure %READC-ERR: atom 112 LYS 3HB not found in molecular structure %READC-ERR: atom 112 LYS QB not found in molecular structure %READC-ERR: atom 112 LYS 2HG not found in molecular structure %READC-ERR: atom 112 LYS 3HG not found in molecular structure %READC-ERR: atom 112 LYS QG not found in molecular structure %READC-ERR: atom 112 LYS 2HD not found in molecular structure %READC-ERR: atom 112 LYS 3HD not found in molecular structure %READC-ERR: atom 112 LYS QD not found in molecular structure %READC-ERR: atom 112 LYS 2HE not found in molecular structure %READC-ERR: atom 112 LYS 3HE not found in molecular structure %READC-ERR: atom 112 LYS QE not found in molecular structure %READC-ERR: atom 112 LYS 1HZ not found in molecular structure %READC-ERR: atom 112 LYS 2HZ not found in molecular structure %READC-ERR: atom 112 LYS 3HZ not found in molecular structure %READC-ERR: atom 112 LYS QZ not found in molecular structure %READC-ERR: atom 113 ASP 2HB not found in molecular structure %READC-ERR: atom 113 ASP 3HB not found in molecular structure %READC-ERR: atom 113 ASP QB not found in molecular structure %READC-ERR: atom 114 GLU 2HB not found in molecular structure %READC-ERR: atom 114 GLU 3HB not found in molecular structure %READC-ERR: atom 114 GLU QB not found in molecular structure %READC-ERR: atom 114 GLU 2HG not found in molecular structure %READC-ERR: atom 114 GLU 3HG not found in molecular structure %READC-ERR: atom 114 GLU QG not found in molecular structure %READC-ERR: atom 115 LEU 2HB not found in molecular structure %READC-ERR: atom 115 LEU 3HB not found in molecular structure %READC-ERR: atom 115 LEU QB not found in molecular structure %READC-ERR: atom 115 LEU QD1 not found in molecular structure %READC-ERR: atom 115 LEU QD2 not found in molecular structure %READC-ERR: atom 115 LEU 1HD1 not found in molecular structure %READC-ERR: atom 115 LEU 2HD1 not found in molecular structure %READC-ERR: atom 115 LEU 3HD1 not found in molecular structure %READC-ERR: atom 115 LEU 1HD2 not found in molecular structure %READC-ERR: atom 115 LEU 2HD2 not found in molecular structure %READC-ERR: atom 115 LEU 3HD2 not found in molecular structure %READC-ERR: atom 115 LEU QQD not found in molecular structure %READC-ERR: atom 116 GLN 2HB not found in molecular structure %READC-ERR: atom 116 GLN 3HB not found in molecular structure %READC-ERR: atom 116 GLN QB not found in molecular structure %READC-ERR: atom 116 GLN 2HG not found in molecular structure %READC-ERR: atom 116 GLN 3HG not found in molecular structure %READC-ERR: atom 116 GLN QG not found in molecular structure %READC-ERR: atom 116 GLN 1HE2 not found in molecular structure %READC-ERR: atom 116 GLN 2HE2 not found in molecular structure %READC-ERR: atom 116 GLN QE2 not found in molecular structure %READC-ERR: atom 117 SER 2HB not found in molecular structure %READC-ERR: atom 117 SER 3HB not found in molecular structure %READC-ERR: atom 117 SER QB not found in molecular structure %READC-ERR: atom 118 THR QG2 not found in molecular structure %READC-ERR: atom 118 THR 1HG2 not found in molecular structure %READC-ERR: atom 118 THR 2HG2 not found in molecular structure %READC-ERR: atom 118 THR 3HG2 not found in molecular structure %READC-ERR: atom 119 ILE QG2 not found in molecular structure %READC-ERR: atom 119 ILE 1HG2 not found in molecular structure %READC-ERR: atom 119 ILE 2HG2 not found in molecular structure %READC-ERR: atom 119 ILE 3HG2 not found in molecular structure %READC-ERR: atom 119 ILE 2HG1 not found in molecular structure %READC-ERR: atom 119 ILE 3HG1 not found in molecular structure %READC-ERR: atom 119 ILE QG1 not found in molecular structure %READC-ERR: atom 119 ILE QD1 not found in molecular structure %READC-ERR: atom 119 ILE 1HD1 not found in molecular structure %READC-ERR: atom 119 ILE 2HD1 not found in molecular structure %READC-ERR: atom 119 ILE 3HD1 not found in molecular structure %READC-ERR: atom 120 ALA QB not found in molecular structure %READC-ERR: atom 120 ALA 1HB not found in molecular structure %READC-ERR: atom 120 ALA 2HB not found in molecular structure %READC-ERR: atom 120 ALA 3HB not found in molecular structure %READC-ERR: atom 121 LYS 2HB not found in molecular structure %READC-ERR: atom 121 LYS 3HB not found in molecular structure %READC-ERR: atom 121 LYS QB not found in molecular structure %READC-ERR: atom 121 LYS 2HG not found in molecular structure %READC-ERR: atom 121 LYS 3HG not found in molecular structure %READC-ERR: atom 121 LYS QG not found in molecular structure %READC-ERR: atom 121 LYS 2HD not found in molecular structure %READC-ERR: atom 121 LYS 3HD not found in molecular structure %READC-ERR: atom 121 LYS QD not found in molecular structure %READC-ERR: atom 121 LYS 2HE not found in molecular structure %READC-ERR: atom 121 LYS 3HE not found in molecular structure %READC-ERR: atom 121 LYS QE not found in molecular structure %READC-ERR: atom 121 LYS 1HZ not found in molecular structure %READC-ERR: atom 121 LYS 2HZ not found in molecular structure %READC-ERR: atom 121 LYS 3HZ not found in molecular structure %READC-ERR: atom 121 LYS QZ not found in molecular structure %READC-ERR: atom 122 HIS 2HB not found in molecular structure %READC-ERR: atom 122 HIS 3HB not found in molecular structure %READC-ERR: atom 122 HIS QB not found in molecular structure %READC-ERR: atom 123 LEU 2HB not found in molecular structure %READC-ERR: atom 123 LEU 3HB not found in molecular structure %READC-ERR: atom 123 LEU QB not found in molecular structure %READC-ERR: atom 123 LEU QD1 not found in molecular structure %READC-ERR: atom 123 LEU QD2 not found in molecular structure %READC-ERR: atom 123 LEU 1HD1 not found in molecular structure %READC-ERR: atom 123 LEU 2HD1 not found in molecular structure %READC-ERR: atom 123 LEU 3HD1 not found in molecular structure %READC-ERR: atom 123 LEU 1HD2 not found in molecular structure %READC-ERR: atom 123 LEU 2HD2 not found in molecular structure %READC-ERR: atom 123 LEU 3HD2 not found in molecular structure %READC-ERR: atom 123 LEU QQD not found in molecular structure %READC-ERR: atom 124 ALA QB not found in molecular structure %READC-ERR: atom 124 ALA 1HB not found in molecular structure %READC-ERR: atom 124 ALA 2HB not found in molecular structure %READC-ERR: atom 124 ALA 3HB not found in molecular structure %READC-ERR: atom 124 ALA O not found in molecular structure COOR>END CNSsolve>parameter @TOPPAR:parallhdg5.3.pro end PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end SHOW: sum over selected elements = 2.000000 CNSsolve> CNSsolve> if ( $log_level = verbose ) then CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end CNSsolve> end if CNSsolve> CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1960 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 619 atoms have been selected out of 1960 CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 983 atoms have been selected out of 1960 SHOW: sum over selected elements = 983.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 983.000 (real) CNSsolve> CNSsolve> !evaluate ($tobuild=0) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 977 atoms have been selected out of 1960 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 983 atoms have been selected out of 1960 SHOW: sum over selected elements = 983.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 983.000 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 124 atoms have been selected out of 1960 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 2.914111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.91411 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 0.650556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.650556 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -1.909444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.90944 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 20.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 4.480200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.48020 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -2.435600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.43560 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -2.314600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.31460 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 27.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 6.928267 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.92827 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -5.368267 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.36827 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -1.700800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.70080 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 45.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 6.176867 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.17687 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -5.399667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.39967 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -8.643600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.64360 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 4.652733 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.65273 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -10.274067 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.2741 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -8.307200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.30720 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 6.503400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.50340 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -9.464867 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.46487 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -13.931533 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.9315 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 3.398000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.39800 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -13.027867 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.0279 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -14.796267 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.7963 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 6.314133 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.31413 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -16.178267 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.1783 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -18.684733 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.6847 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 1.380818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.38082 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -16.546909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.5469 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -18.899182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.8992 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 2.087364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.08736 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -19.831545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.8315 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -23.163909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.1639 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -1.526300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.52630 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -19.285800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.2858 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -24.807700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.8077 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -1.416286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.41629 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -20.928143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.9281 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -28.358714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.3587 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -0.059778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.597778E-01 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -23.931444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.9314 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -30.617667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.6177 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 1.359182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.35918 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -22.937455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.9375 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -34.505364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -34.5054 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 4.892273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.89227 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -23.647273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.6473 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -35.448455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -35.4485 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 6.197200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.19720 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -28.075800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.0758 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -36.012800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.0128 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 4.250000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.25000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -27.944182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.9442 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -38.663636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -38.6636 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 5.602900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.60290 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -29.716400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.7164 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -42.506200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -42.5062 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 3.065636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.06564 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -27.166364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.1664 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -45.162818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -45.1628 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 2.462000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.46200 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -30.407000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.4070 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -47.776429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -47.7764 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 1.934444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.93444 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -29.277333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.2773 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -51.508667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -51.5087 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -1.246667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.24667 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -32.310200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.3102 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -52.071133 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -52.0711 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -0.422091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.422091 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -29.185455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.1855 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -56.526455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -56.5265 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 3.216700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.21670 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -28.403900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.4039 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -59.113800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -59.1138 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -0.012909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.129091E-01 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -24.993727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.9937 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -60.218727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -60.2187 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -0.246273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.246273 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -24.977636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.9776 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -55.438000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -55.4380 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 6.554545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.55455 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = -25.807273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.8073 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = -54.224000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -54.2240 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 5.315100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.31510 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -22.179500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.1795 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -57.592000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -57.5920 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 1.170091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.17009 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -19.991182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.9912 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -56.383455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -56.3835 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 2.730818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.73082 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -21.335273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.3353 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -51.259818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -51.2598 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 7.227545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.22755 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -20.712727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.7127 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -53.304182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -53.3042 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 5.225818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.22582 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -15.928364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.9284 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -55.404909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -55.4049 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 2.865091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.86509 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -16.419909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.4199 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -50.286182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -50.2862 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 6.799571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.79957 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -16.998429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.9984 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -49.547714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -49.5477 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 9.496500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.49650 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -15.254600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.2546 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -52.209300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -52.2093 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 5.697455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.69745 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -11.563182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.5632 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -52.064636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -52.0646 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 6.528222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.52822 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -12.449333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.4493 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -47.886889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -47.8869 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.130364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1304 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -11.501909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.5019 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -48.149909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -48.1499 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 9.373000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.37300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -15.985636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.9856 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -46.344273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -46.3443 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 12.962727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.9627 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -19.421091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.4211 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -45.172727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -45.1727 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 11.590300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.5903 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -22.079900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.0799 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -47.871400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -47.8714 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 12.823700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.8237 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -25.781400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.7814 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -46.149400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -46.1494 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 13.224300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.2243 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -28.133400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.1334 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -49.832300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -49.8323 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 12.869900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.8699 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -31.926300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.9263 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -47.207800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -47.2078 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 12.387333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.3873 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -33.212111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.2121 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -52.371056 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -52.3711 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 11.374455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.3745 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -37.910182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.9102 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -48.365364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -48.3654 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 10.422429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.4224 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -41.270000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.2700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -49.258714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -49.2587 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 7.806667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.80667 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -43.545333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -43.5453 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -47.461111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -47.4611 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 10.543682 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.5437 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = -44.640318 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -44.6403 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = -51.805864 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -51.8059 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 13.103875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.1039 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -44.602000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -44.6020 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -48.051875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -48.0519 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 15.379600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.3796 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -45.286400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -45.2864 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -45.464200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -45.4642 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 17.492000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.4920 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -43.143500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -43.1435 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -44.358875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -44.3589 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 15.175750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.1758 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -40.749375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.7494 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -45.605875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -45.6059 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1960 SHOW: average of selected elements = 10.662214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.6622 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1960 SHOW: average of selected elements = -43.785571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -43.7856 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1960 SHOW: average of selected elements = -43.439500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -43.4395 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 16.117167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.1172 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -42.715056 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -42.7151 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -38.782667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -38.7827 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 15.479545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.4795 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -37.751909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.7519 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -41.390273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -41.3903 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 11.284857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.2849 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -37.772857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.7729 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -41.068143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -41.0681 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 11.014875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.0149 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -37.587625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.5876 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -37.575625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -37.5756 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 16.211667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.2117 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -35.132333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.1323 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -36.459167 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.4592 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 11.923667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.9237 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -31.744389 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.7444 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -41.607500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -41.6075 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 9.599286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.59929 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -32.477857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.4779 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -37.669571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -37.6696 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 11.624700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.6247 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -31.994200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.9942 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -33.930200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.9302 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 14.362727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.3627 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -29.264636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.2646 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -36.526818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.5268 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 10.259286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.2593 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -27.595714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.5957 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -36.959143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.9591 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 8.753091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.75309 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -27.822000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.8220 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -32.697455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.6975 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 14.078273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.0783 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -26.548818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.5488 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -32.200455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.2005 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 13.314545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.3145 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -24.017273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.0173 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -36.641364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.6414 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 10.104750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.1048 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -21.064500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.0645 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -35.462875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -35.4629 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 10.572300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.5723 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -17.824100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.8241 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -37.680500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -37.6805 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 11.081200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.0812 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -21.738000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.7380 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -40.220000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -40.2200 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 8.258364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.25836 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -21.946091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.9461 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -43.886727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -43.8867 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 9.620000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.62000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -25.827167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.8272 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -41.901556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -41.9016 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 7.182364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.18236 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -27.285273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.2853 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -47.662636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -47.6626 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 7.063273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.06327 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -32.611455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.6115 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -47.446909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -47.4469 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 7.620100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.62010 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -32.742400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.7424 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -51.695100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -51.6951 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 5.995600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.99560 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -37.038000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.0380 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -51.922100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -51.9221 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 9.094273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.09427 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -38.160909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.1609 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -55.019091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -55.0191 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 5.642100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.64210 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -41.105300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.1053 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -55.255200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -55.2552 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 2.863182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.86318 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -37.913909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.9139 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -56.735545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -56.7355 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 5.792455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.79245 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -33.959727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.9597 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -57.454818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -57.4548 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 9.336545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.33655 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -38.298091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.2981 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -59.704636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -59.7046 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 8.937222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.93722 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -34.731111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.7311 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -62.559000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -62.5590 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 9.243300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.24330 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -31.647100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.6471 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -59.482900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -59.4829 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 12.218143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.2181 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -33.523429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.5234 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -58.079000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -58.0790 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 13.841889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.8419 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -34.585222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.5852 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -61.281111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -61.2811 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 13.181800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.1818 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -29.892100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.8921 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -62.360400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -62.3604 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = 14.094636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.0946 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = -27.451364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.4514 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1960 SHOW: average of selected elements = -57.885909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -57.8859 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 17.854714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.8547 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -32.263286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.2633 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -59.990000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -59.9900 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 16.367818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.3678 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -34.067455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.0675 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -56.954182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -56.9542 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 18.291727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.2917 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -38.414364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.4144 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -59.488091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -59.4881 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 19.543000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.5430 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -38.258143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.2581 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -55.086286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -55.0863 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 17.005500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.0055 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -39.089500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.0895 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -52.254600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -52.2546 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = 17.918375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.9184 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -38.182375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.1824 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1960 SHOW: average of selected elements = -48.877625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -48.8776 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 17.832182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.8322 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -34.226545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.2265 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -51.054818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -51.0548 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 18.640333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.6403 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -33.295833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.2958 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -46.410056 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -46.4101 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 17.700700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.7007 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -27.464300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.4643 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -49.996700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -49.9967 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = 17.864778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.8648 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -25.421278 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.4213 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1960 SHOW: average of selected elements = -45.051667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -45.0517 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 16.209091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.2091 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -21.788091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.7881 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -48.997364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -48.9974 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 17.107000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.1070 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -17.008727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.0087 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -46.543091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -46.5431 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 14.306273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.3063 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -14.582909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.5829 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -48.174364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -48.1744 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 14.535600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.5356 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -17.875000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.8750 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -51.557800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -51.5578 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 18.201455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.2015 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -16.155364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.1554 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -51.928091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -51.9281 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 20.171636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.1716 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -20.730545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.7305 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -52.755455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -52.7555 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 21.399000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.3990 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -20.160364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.1604 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -48.093273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -48.0933 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 22.457400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.4574 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -24.115800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.1158 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -47.613200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -47.6132 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 23.093909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.0939 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -28.041182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.0412 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -50.935091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -50.9351 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 23.177700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.1777 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -31.340400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.3404 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -48.544300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -48.5443 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 23.193000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.1930 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -34.758600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -34.7586 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -51.059100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -51.0591 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = 21.689800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.6898 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -36.913600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.9136 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1960 SHOW: average of selected elements = -48.460800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -48.4608 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 21.414429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.4144 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -38.651143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.6511 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -45.166000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -45.1660 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 24.949455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.9495 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -36.921727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.9217 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -43.559636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -43.5596 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 22.614000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.6140 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -37.635000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.6350 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -37.988455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -37.9885 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = 27.402100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.4021 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -35.483800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.4838 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1960 SHOW: average of selected elements = -38.374300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -38.3743 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 26.517545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.5175 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -32.750818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.7508 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -42.204182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -42.2042 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 21.750455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.7505 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -32.395636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.3956 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -40.043455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -40.0435 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 24.201636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.2016 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -31.857545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.8575 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -36.358818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.3588 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = 26.742444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.7424 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -28.924333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.9243 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1960 SHOW: average of selected elements = -39.378333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -39.3783 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 23.135818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.1358 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -27.747727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.7477 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -41.438727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -41.4387 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 21.644818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.6448 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -27.037000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.0370 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -37.263727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -37.2637 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = 25.012857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.0129 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -24.742857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.7429 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1960 SHOW: average of selected elements = -36.759429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.7594 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 25.943727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.9437 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -23.579364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.5794 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -40.956727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -40.9567 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = 20.885133 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.8851 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -21.494533 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.4945 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1960 SHOW: average of selected elements = -40.483333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -40.4833 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = 23.043091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.0431 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -21.444545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.4445 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1960 SHOW: average of selected elements = -34.721636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -34.7216 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 6 atoms have been selected out of 1960 SHOW: average of selected elements = 24.121833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.1218 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 1960 SHOW: average of selected elements = -17.694833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.6948 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 1960 SHOW: average of selected elements = -34.587833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -34.5878 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1960 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) CNSsolve> evaluate ($ave_x=$result) CNSsolve> show ave(y) (byres(id $id) and known) CNSsolve> evaluate ($ave_y=$result) CNSsolve> show ave(z) (byres(id $id) and known) CNSsolve> evaluate ($ave_z=$result) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) CNSsolve> do (y=$ave_y) (byres(id $id) and store1) CNSsolve> do (z=$ave_z) (byres(id $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> CNSsolve> evaluate ($bath=300.0) EVALUATE: symbol $BATH set to 300.000 (real) CNSsolve> evaluate ($nstep=500) EVALUATE: symbol $NSTEP set to 500.000 (real) CNSsolve> evaluate ($timestep=0.0005) EVALUATE: symbol $TIMESTEP set to 0.500000E-03 (real) CNSsolve> CNSsolve> do (refy=mass) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 983 atoms have been selected out of 1960 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 983 atoms have been selected out of 1960 SELRPN: 1960 atoms have been selected out of 1960 IGROup> end CNSsolve> CNSsolve> {- turn on initial energy terms -} CNSsolve> flags exclude * include bond angle vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2949 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 983 exclusions and 0 interactions(1-4) %atoms " -1 -MET -HE3 " and " -1 -MET -HT3 " only 0.09 A apart %atoms " -7 -HIS -HB1 " and " -7 -HIS -HE1 " only 0.08 A apart %atoms " -21 -CYS -HN " and " -21 -CYS -HB1 " only 0.07 A apart %atoms " -24 -VAL -HG22" and " -24 -VAL -HG23" only 0.08 A apart %atoms " -27 -TRP -HE1 " and " -27 -TRP -HZ2 " only 0.10 A apart %atoms " -31 -LEU -HB2 " and " -31 -LEU -HD23" only 0.06 A apart %atoms " -33 -LYS -HB2 " and " -33 -LYS -HZ1 " only 0.10 A apart %atoms " -42 -VAL -HN " and " -42 -VAL -HB " only 0.06 A apart %atoms " -52 -PRO -HB1 " and " -52 -PRO -HG2 " only 0.10 A apart %atoms " -53 -CYS -HA " and " -53 -CYS -HB1 " only 0.08 A apart %atoms " -54 -ARG -HD2 " and " -54 -ARG -HH22" only 0.10 A apart %atoms " -60 -PHE -HN " and " -60 -PHE -HB1 " only 0.09 A apart %atoms " -66 -LYS -HG2 " and " -66 -LYS -HD1 " only 0.10 A apart %atoms " -71 -LEU -HG " and " -71 -LEU -HD13" only 0.06 A apart %atoms " -75 -VAL -HA " and " -75 -VAL -HG22" only 0.08 A apart %atoms " -80 -LEU -HA " and " -80 -LEU -HB1 " only 0.07 A apart %atoms " -99 -LYS -HD1 " and " -99 -LYS -HZ3 " only 0.09 A apart %atoms " -111 -LYS -CB " and " -111 -LYS -HD2 " only 0.08 A apart %atoms " -121 -LYS -HG1 " and " -121 -LYS -HG2 " only 0.09 A apart NBONDS: found 119572 intra-atom interactions NBONDS: found 19 nonbonded violations %atoms " -75 -VAL -HA " and " -75 -VAL -HG11" only 0.09 A apart NBONDS: found 118359 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 110998 intra-atom interactions NBONDS: found 107144 intra-atom interactions NBONDS: found 108855 intra-atom interactions NBONDS: found 109606 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =494525.372 grad(E)=575.486 E(BOND)=68308.831 E(ANGL)=234051.098 | | E(VDW )=192165.443 | ------------------------------------------------------------------------------- NBONDS: found 110456 intra-atom interactions NBONDS: found 110613 intra-atom interactions NBONDS: found 110581 intra-atom interactions --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =185818.904 grad(E)=352.067 E(BOND)=32563.639 E(ANGL)=64983.015 | | E(VDW )=88272.250 | ------------------------------------------------------------------------------- NBONDS: found 110510 intra-atom interactions NBONDS: found 110540 intra-atom interactions NBONDS: found 110579 intra-atom interactions --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =156562.007 grad(E)=312.832 E(BOND)=24586.918 E(ANGL)=48036.519 | | E(VDW )=83938.570 | ------------------------------------------------------------------------------- NBONDS: found 110595 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =154721.052 grad(E)=312.851 E(BOND)=24591.853 E(ANGL)=47572.919 | | E(VDW )=82556.280 | ------------------------------------------------------------------------------- NBONDS: found 110566 intra-atom interactions NBONDS: found 110599 intra-atom interactions --------------- cycle= 50 ------ stepsize= -0.0002 ----------------------- | Etotal =153394.783 grad(E)=311.130 E(BOND)=24306.080 E(ANGL)=46844.378 | | E(VDW )=82244.325 | ------------------------------------------------------------------------------- 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)=577377.966 E(kin)=907.693 temperature=309.781 | | Etotal =576470.273 grad(E)=578.195 E(BOND)=24306.080 E(ANGL)=46844.378 | | E(IMPR)=505319.815 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=374509.845 E(kin)=60989.243 temperature=20814.638 | | Etotal =313520.602 grad(E)=368.462 E(BOND)=45542.046 E(ANGL)=114372.452 | | E(IMPR)=153606.104 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.09543 -27.09739 -43.70010 velocity [A/ps] : -0.08062 -1.24169 -0.23149 ang. mom. [amu A/ps] :-237545.87168 101807.55346 -38633.71979 kin. ener. [Kcal/mol] : 37.63484 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2949 NBONDS: found 110045 intra-atom interactions NBONDS: found 109759 intra-atom interactions NBONDS: found 109927 intra-atom interactions NBONDS: found 109914 intra-atom interactions NBONDS: found 110186 intra-atom interactions NBONDS: found 110055 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =288145.063 grad(E)=372.350 E(BOND)=40918.180 E(ANGL)=76980.642 | | E(IMPR)=121441.071 E(VDW )=48805.170 | ------------------------------------------------------------------------------- NBONDS: found 110323 intra-atom interactions NBONDS: found 110442 intra-atom interactions NBONDS: found 110417 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =185225.070 grad(E)=264.237 E(BOND)=25142.434 E(ANGL)=32484.451 | | E(IMPR)=77114.237 E(VDW )=50483.946 | ------------------------------------------------------------------------------- NBONDS: found 110474 intra-atom interactions NBONDS: found 110507 intra-atom interactions NBONDS: found 110550 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =156942.397 grad(E)=257.323 E(BOND)=22102.488 E(ANGL)=24307.583 | | E(IMPR)=61676.536 E(VDW )=48855.790 | ------------------------------------------------------------------------------- NBONDS: found 110486 intra-atom interactions NBONDS: found 110485 intra-atom interactions NBONDS: found 110515 intra-atom interactions --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =143293.479 grad(E)=258.082 E(BOND)=22281.361 E(ANGL)=22838.154 | | E(IMPR)=50122.553 E(VDW )=48051.411 | ------------------------------------------------------------------------------- NBONDS: found 110511 intra-atom interactions NBONDS: found 110481 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =125632.987 grad(E)=251.893 E(BOND)=20947.277 E(ANGL)=16602.192 | | E(IMPR)=41020.027 E(VDW )=47063.491 | ------------------------------------------------------------------------------- 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)=126494.116 E(kin)=861.129 temperature=293.889 | | Etotal =125632.987 grad(E)=251.893 E(BOND)=20947.277 E(ANGL)=16602.192 | | E(IMPR)=41020.027 E(VDW )=47063.491 | ------------------------------------------------------------------------------- NBONDS: found 110545 intra-atom interactions NBONDS: found 110510 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=123067.304 E(kin)=2788.973 temperature=951.831 | | Etotal =120278.331 grad(E)=253.546 E(BOND)=21327.745 E(ANGL)=14575.530 | | E(IMPR)=37579.539 E(VDW )=46795.517 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.09503 -27.09303 -43.69218 velocity [A/ps] : -0.01535 -0.26839 0.22972 ang. mom. [amu A/ps] : -14445.36997 22998.58299 -2851.15841 kin. ener. [Kcal/mol] : 2.93777 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 108256 intra-atom interactions NBONDS: found 108840 intra-atom interactions NBONDS: found 108821 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =40316.860 grad(E)=48.967 E(BOND)=1775.644 E(ANGL)=11002.845 | | E(IMPR)=27533.515 E(VDW )=4.856 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =40300.988 grad(E)=48.865 E(BOND)=1771.356 E(ANGL)=10997.518 | | E(IMPR)=27527.293 E(VDW )=4.820 | ------------------------------------------------------------------------------- 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)=41167.662 E(kin)=866.676 temperature=295.783 | | Etotal =40300.985 grad(E)=48.865 E(BOND)=1771.356 E(ANGL)=10997.517 | | E(IMPR)=27527.293 E(VDW )=4.820 | ------------------------------------------------------------------------------- NBONDS: found 108785 intra-atom interactions NBONDS: found 108777 intra-atom interactions NBONDS: found 108751 intra-atom interactions NBONDS: found 108783 intra-atom interactions NBONDS: found 108841 intra-atom interactions NBONDS: found 108876 intra-atom interactions NBONDS: found 108913 intra-atom interactions NBONDS: found 108904 intra-atom interactions NBONDS: found 108844 intra-atom interactions NBONDS: found 108818 intra-atom interactions NBONDS: found 108821 intra-atom interactions NBONDS: found 108818 intra-atom interactions NBONDS: found 108755 intra-atom interactions NBONDS: found 108807 intra-atom interactions NBONDS: found 108846 intra-atom interactions NBONDS: found 108883 intra-atom interactions NBONDS: found 108873 intra-atom interactions NBONDS: found 108827 intra-atom interactions NBONDS: found 108812 intra-atom interactions NBONDS: found 108815 intra-atom interactions NBONDS: found 108810 intra-atom interactions NBONDS: found 108787 intra-atom interactions NBONDS: found 108817 intra-atom interactions NBONDS: found 108808 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=2452.085 E(kin)=675.251 temperature=230.452 | | Etotal =1776.834 grad(E)=36.108 E(BOND)=155.054 E(ANGL)=1375.696 | | E(IMPR)=242.942 E(VDW )=3.142 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.09731 -27.08642 -43.69105 velocity [A/ps] : -0.06019 -0.01529 0.21300 ang. mom. [amu A/ps] : -3774.64030 51221.20575 12726.89278 kin. ener. [Kcal/mol] : 1.15655 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 108815 intra-atom interactions 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)=1450.779 E(kin)=884.125 temperature=301.737 | | Etotal =566.654 grad(E)=21.406 E(BOND)=17.654 E(ANGL)=347.631 | | E(DIHE)=82.976 E(IMPR)=28.029 E(VDW )=90.365 | ------------------------------------------------------------------------------- NBONDS: found 108814 intra-atom interactions NBONDS: found 108823 intra-atom interactions NBONDS: found 108824 intra-atom interactions NBONDS: found 108804 intra-atom interactions NBONDS: found 108795 intra-atom interactions NBONDS: found 108786 intra-atom interactions NBONDS: found 108794 intra-atom interactions NBONDS: found 108788 intra-atom interactions NBONDS: found 108805 intra-atom interactions NBONDS: found 108820 intra-atom interactions NBONDS: found 108817 intra-atom interactions NBONDS: found 108795 intra-atom interactions NBONDS: found 108782 intra-atom interactions NBONDS: found 108793 intra-atom interactions NBONDS: found 108804 intra-atom interactions NBONDS: found 108813 intra-atom interactions NBONDS: found 108784 intra-atom interactions NBONDS: found 108769 intra-atom interactions NBONDS: found 108766 intra-atom interactions NBONDS: found 108774 intra-atom interactions NBONDS: found 108813 intra-atom interactions NBONDS: found 108811 intra-atom interactions NBONDS: found 108821 intra-atom interactions NBONDS: found 108828 intra-atom interactions NBONDS: found 108820 intra-atom interactions NBONDS: found 108810 intra-atom interactions NBONDS: found 108804 intra-atom interactions NBONDS: found 108791 intra-atom interactions NBONDS: found 108766 intra-atom interactions NBONDS: found 108802 intra-atom interactions NBONDS: found 108792 intra-atom interactions NBONDS: found 108814 intra-atom interactions NBONDS: found 108817 intra-atom interactions NBONDS: found 108815 intra-atom interactions NBONDS: found 108845 intra-atom interactions NBONDS: found 108823 intra-atom interactions NBONDS: found 108798 intra-atom interactions NBONDS: found 108793 intra-atom interactions NBONDS: found 108774 intra-atom interactions NBONDS: found 108795 intra-atom interactions NBONDS: found 108830 intra-atom interactions NBONDS: found 108839 intra-atom interactions NBONDS: found 108848 intra-atom interactions NBONDS: found 108859 intra-atom interactions NBONDS: found 108829 intra-atom interactions NBONDS: found 108828 intra-atom interactions NBONDS: found 108825 intra-atom interactions NBONDS: found 108818 intra-atom interactions NBONDS: found 108812 intra-atom interactions NBONDS: found 108813 intra-atom interactions NBONDS: found 108836 intra-atom interactions NBONDS: found 108854 intra-atom interactions NBONDS: found 108880 intra-atom interactions NBONDS: found 108870 intra-atom interactions NBONDS: found 108877 intra-atom interactions NBONDS: found 108857 intra-atom interactions NBONDS: found 108853 intra-atom interactions NBONDS: found 108850 intra-atom interactions NBONDS: found 108832 intra-atom interactions NBONDS: found 108810 intra-atom interactions NBONDS: found 108796 intra-atom interactions NBONDS: found 108804 intra-atom interactions NBONDS: found 108811 intra-atom interactions NBONDS: found 108840 intra-atom interactions NBONDS: found 108846 intra-atom interactions NBONDS: found 108848 intra-atom interactions NBONDS: found 108858 intra-atom interactions NBONDS: found 108845 intra-atom interactions NBONDS: found 108838 intra-atom interactions NBONDS: found 108817 intra-atom interactions NBONDS: found 108785 intra-atom interactions NBONDS: found 108806 intra-atom interactions NBONDS: found 108831 intra-atom interactions NBONDS: found 108847 intra-atom interactions NBONDS: found 108846 intra-atom interactions NBONDS: found 108840 intra-atom interactions NBONDS: found 108853 intra-atom interactions NBONDS: found 108859 intra-atom interactions NBONDS: found 108850 intra-atom interactions NBONDS: found 108829 intra-atom interactions NBONDS: found 108805 intra-atom interactions NBONDS: found 108770 intra-atom interactions NBONDS: found 108739 intra-atom interactions NBONDS: found 108768 intra-atom interactions NBONDS: found 108790 intra-atom interactions NBONDS: found 108813 intra-atom interactions NBONDS: found 108809 intra-atom interactions NBONDS: found 108815 intra-atom interactions NBONDS: found 108839 intra-atom interactions NBONDS: found 108832 intra-atom interactions NBONDS: found 108825 intra-atom interactions NBONDS: found 108810 intra-atom interactions NBONDS: found 108794 intra-atom interactions NBONDS: found 108756 intra-atom interactions NBONDS: found 108769 intra-atom interactions NBONDS: found 108782 intra-atom interactions NBONDS: found 108805 intra-atom interactions NBONDS: found 108812 intra-atom interactions NBONDS: found 108813 intra-atom interactions NBONDS: found 108826 intra-atom interactions NBONDS: found 108799 intra-atom interactions NBONDS: found 108765 intra-atom interactions NBONDS: found 108745 intra-atom interactions NBONDS: found 108737 intra-atom interactions NBONDS: found 108750 intra-atom interactions NBONDS: found 108765 intra-atom interactions NBONDS: found 108799 intra-atom interactions NBONDS: found 108827 intra-atom interactions NBONDS: found 108825 intra-atom interactions NBONDS: found 108810 intra-atom interactions NBONDS: found 108796 intra-atom interactions NBONDS: found 108770 intra-atom interactions NBONDS: found 108756 intra-atom interactions NBONDS: found 108739 intra-atom interactions NBONDS: found 108764 intra-atom interactions NBONDS: found 108786 intra-atom interactions NBONDS: found 108805 intra-atom interactions NBONDS: found 108822 intra-atom interactions NBONDS: found 108823 intra-atom interactions NBONDS: found 108825 intra-atom interactions NBONDS: found 108819 intra-atom interactions NBONDS: found 108810 intra-atom interactions NBONDS: found 108799 intra-atom interactions NBONDS: found 108778 intra-atom interactions NBONDS: found 108753 intra-atom interactions NBONDS: found 108752 intra-atom interactions NBONDS: found 108763 intra-atom interactions NBONDS: found 108790 intra-atom interactions NBONDS: found 108806 intra-atom interactions NBONDS: found 108827 intra-atom interactions NBONDS: found 108844 intra-atom interactions NBONDS: found 108837 intra-atom interactions NBONDS: found 108828 intra-atom interactions NBONDS: found 108792 intra-atom interactions NBONDS: found 108783 intra-atom interactions NBONDS: found 108773 intra-atom interactions NBONDS: found 108758 intra-atom interactions NBONDS: found 108778 intra-atom interactions NBONDS: found 108802 intra-atom interactions NBONDS: found 108809 intra-atom interactions NBONDS: found 108814 intra-atom interactions NBONDS: found 108813 intra-atom interactions NBONDS: found 108815 intra-atom interactions NBONDS: found 108792 intra-atom interactions NBONDS: found 108766 intra-atom interactions NBONDS: found 108734 intra-atom interactions NBONDS: found 108719 intra-atom interactions NBONDS: found 108743 intra-atom interactions NBONDS: found 108765 intra-atom interactions NBONDS: found 108799 intra-atom interactions NBONDS: found 108809 intra-atom interactions NBONDS: found 108812 intra-atom interactions NBONDS: found 108814 intra-atom interactions NBONDS: found 108799 intra-atom interactions NBONDS: found 108773 intra-atom interactions NBONDS: found 108746 intra-atom interactions NBONDS: found 108735 intra-atom interactions NBONDS: found 108753 intra-atom interactions NBONDS: found 108779 intra-atom interactions NBONDS: found 108808 intra-atom interactions NBONDS: found 108803 intra-atom interactions NBONDS: found 108818 intra-atom interactions NBONDS: found 108807 intra-atom interactions NBONDS: found 108793 intra-atom interactions NBONDS: found 108776 intra-atom interactions NBONDS: found 108756 intra-atom interactions NBONDS: found 108737 intra-atom interactions NBONDS: found 108722 intra-atom interactions NBONDS: found 108751 intra-atom interactions NBONDS: found 108768 intra-atom interactions NBONDS: found 108800 intra-atom interactions NBONDS: found 108800 intra-atom interactions NBONDS: found 108812 intra-atom interactions NBONDS: found 108812 intra-atom interactions NBONDS: found 108799 intra-atom interactions NBONDS: found 108781 intra-atom interactions NBONDS: found 108777 intra-atom interactions NBONDS: found 108756 intra-atom interactions NBONDS: found 108751 intra-atom interactions NBONDS: found 108769 intra-atom interactions NBONDS: found 108800 intra-atom interactions NBONDS: found 108813 intra-atom interactions NBONDS: found 108811 intra-atom interactions NBONDS: found 108811 intra-atom interactions NBONDS: found 108798 intra-atom interactions NBONDS: found 108790 intra-atom interactions NBONDS: found 108773 intra-atom interactions NBONDS: found 108750 intra-atom interactions NBONDS: found 108737 intra-atom interactions NBONDS: found 108739 intra-atom interactions NBONDS: found 108750 intra-atom interactions NBONDS: found 108771 intra-atom interactions NBONDS: found 108790 intra-atom interactions NBONDS: found 108792 intra-atom interactions NBONDS: found 108798 intra-atom interactions NBONDS: found 108811 intra-atom interactions NBONDS: found 108812 intra-atom interactions NBONDS: found 108795 intra-atom interactions NBONDS: found 108783 intra-atom interactions NBONDS: found 108760 intra-atom interactions NBONDS: found 108767 intra-atom interactions NBONDS: found 108774 intra-atom interactions NBONDS: found 108804 intra-atom interactions NBONDS: found 108821 intra-atom interactions NBONDS: found 108817 intra-atom interactions NBONDS: found 108811 intra-atom interactions NBONDS: found 108819 intra-atom interactions NBONDS: found 108804 intra-atom interactions NBONDS: found 108781 intra-atom interactions NBONDS: found 108764 intra-atom interactions NBONDS: found 108743 intra-atom interactions NBONDS: found 108744 intra-atom interactions NBONDS: found 108755 intra-atom interactions NBONDS: found 108784 intra-atom interactions NBONDS: found 108794 intra-atom interactions NBONDS: found 108809 intra-atom interactions NBONDS: found 108814 intra-atom interactions NBONDS: found 108804 intra-atom interactions NBONDS: found 108794 intra-atom interactions NBONDS: found 108771 intra-atom interactions NBONDS: found 108765 intra-atom interactions NBONDS: found 108759 intra-atom interactions NBONDS: found 108779 intra-atom interactions NBONDS: found 108799 intra-atom interactions NBONDS: found 108817 intra-atom interactions NBONDS: found 108820 intra-atom interactions NBONDS: found 108819 intra-atom interactions NBONDS: found 108803 intra-atom interactions NBONDS: found 108800 intra-atom interactions NBONDS: found 108788 intra-atom interactions NBONDS: found 108769 intra-atom interactions NBONDS: found 108749 intra-atom interactions NBONDS: found 108751 intra-atom interactions NBONDS: found 108771 intra-atom interactions NBONDS: found 108800 intra-atom interactions NBONDS: found 108812 intra-atom interactions NBONDS: found 108809 intra-atom interactions NBONDS: found 108799 intra-atom interactions NBONDS: found 108788 intra-atom interactions NBONDS: found 108775 intra-atom interactions NBONDS: found 108763 intra-atom interactions NBONDS: found 108758 intra-atom interactions NBONDS: found 108745 intra-atom interactions NBONDS: found 108743 intra-atom interactions NBONDS: found 108774 intra-atom interactions NBONDS: found 108790 intra-atom interactions NBONDS: found 108802 intra-atom interactions NBONDS: found 108800 intra-atom interactions NBONDS: found 108789 intra-atom interactions NBONDS: found 108792 intra-atom interactions NBONDS: found 108789 intra-atom interactions NBONDS: found 108782 intra-atom interactions NBONDS: found 108772 intra-atom interactions NBONDS: found 108756 intra-atom interactions NBONDS: found 108732 intra-atom interactions NBONDS: found 108728 intra-atom interactions NBONDS: found 108739 intra-atom interactions NBONDS: found 108751 intra-atom interactions NBONDS: found 108750 intra-atom interactions NBONDS: found 108776 intra-atom interactions NBONDS: found 108772 intra-atom interactions NBONDS: found 108780 intra-atom interactions NBONDS: found 108788 intra-atom interactions NBONDS: found 108779 intra-atom interactions NBONDS: found 108766 intra-atom interactions NBONDS: found 108753 intra-atom interactions NBONDS: found 108730 intra-atom interactions NBONDS: found 108712 intra-atom interactions NBONDS: found 108746 intra-atom interactions NBONDS: found 108766 intra-atom interactions NBONDS: found 108772 intra-atom interactions NBONDS: found 108787 intra-atom interactions NBONDS: found 108780 intra-atom interactions NBONDS: found 108772 intra-atom interactions NBONDS: found 108774 intra-atom interactions NBONDS: found 108772 intra-atom interactions NBONDS: found 108745 intra-atom interactions NBONDS: found 108724 intra-atom interactions NBONDS: found 108711 intra-atom interactions NBONDS: found 108763 intra-atom interactions NBONDS: found 108778 intra-atom interactions NBONDS: found 108788 intra-atom interactions NBONDS: found 108786 intra-atom interactions NBONDS: found 108779 intra-atom interactions NBONDS: found 108773 intra-atom interactions NBONDS: found 108769 intra-atom interactions NBONDS: found 108741 intra-atom interactions NBONDS: found 108729 intra-atom interactions NBONDS: found 108716 intra-atom interactions NBONDS: found 108719 intra-atom interactions NBONDS: found 108744 intra-atom interactions NBONDS: found 108752 intra-atom interactions NBONDS: found 108776 intra-atom interactions NBONDS: found 108784 intra-atom interactions NBONDS: found 108787 intra-atom interactions NBONDS: found 108775 intra-atom interactions NBONDS: found 108785 intra-atom interactions NBONDS: found 108780 intra-atom interactions NBONDS: found 108744 intra-atom interactions NBONDS: found 108737 intra-atom interactions NBONDS: found 108715 intra-atom interactions NBONDS: found 108721 intra-atom interactions NBONDS: found 108752 intra-atom interactions NBONDS: found 108766 intra-atom interactions NBONDS: found 108778 intra-atom interactions NBONDS: found 108778 intra-atom interactions NBONDS: found 108785 intra-atom interactions NBONDS: found 108789 intra-atom interactions NBONDS: found 108782 intra-atom interactions NBONDS: found 108776 intra-atom interactions NBONDS: found 108759 intra-atom interactions NBONDS: found 108741 intra-atom interactions NBONDS: found 108727 intra-atom interactions NBONDS: found 108732 intra-atom interactions NBONDS: found 108745 intra-atom interactions NBONDS: found 108761 intra-atom interactions NBONDS: found 108787 intra-atom interactions NBONDS: found 108786 intra-atom interactions NBONDS: found 108790 intra-atom interactions NBONDS: found 108764 intra-atom interactions NBONDS: found 108744 intra-atom interactions NBONDS: found 108728 intra-atom interactions NBONDS: found 108709 intra-atom interactions NBONDS: found 108708 intra-atom interactions NBONDS: found 108734 intra-atom interactions NBONDS: found 108747 intra-atom interactions NBONDS: found 108769 intra-atom interactions NBONDS: found 108776 intra-atom interactions NBONDS: found 108781 intra-atom interactions NBONDS: found 108780 intra-atom interactions NBONDS: found 108757 intra-atom interactions NBONDS: found 108740 intra-atom interactions NBONDS: found 108731 intra-atom interactions NBONDS: found 108734 intra-atom interactions NBONDS: found 108754 intra-atom interactions NBONDS: found 108777 intra-atom interactions NBONDS: found 108788 intra-atom interactions NBONDS: found 108792 intra-atom interactions NBONDS: found 108783 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=20072.825 E(kin)=10611.369 temperature=3621.488 | | Etotal =9461.456 grad(E)=134.863 E(BOND)=7887.426 E(ANGL)=364.749 | | E(DIHE)=10.297 E(IMPR)=1110.615 E(VDW )=88.369 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.49936 -26.81502 -43.38019 velocity [A/ps] : 2.27067 -0.96640 -1.43870 ang. mom. [amu A/ps] : 28443.95169 -5040.61472 46620.46088 kin. ener. [Kcal/mol] : 9.95441 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 108787 intra-atom interactions NBONDS: found 108791 intra-atom interactions NBONDS: found 108796 intra-atom interactions NBONDS: found 108806 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =487.482 grad(E)=22.979 E(BOND)=7.462 E(ANGL)=369.411 | | E(DIHE)=10.151 E(IMPR)=23.413 E(VDW )=77.045 | ------------------------------------------------------------------------------- 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 ) 1.056 0.980 0.076 5.712 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 ) 88.125 118.099 -29.974 136.838 500.000 ( 54 HE | 54 NE | 54 CZ ) 146.031 119.249 26.782 109.247 500.000 Number of violations greater 5.000: 2 RMS deviation= 1.038 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_9_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: 09:35:35 on 11-Sep-04 Program stopped at: 09:36:02 on 11-Sep-04 CPU time used: 26.8600 seconds ============================================================