============================================================ | | | 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: lytle Program started at: 11:00:07 on 4-Feb-06 ============================================================ 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_6.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_6_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/francis/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>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) =CYS SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =CYS SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =TRP SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =TRP SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =TRP SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =CYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) = end SEGMNT: 173 residues were inserted into segment " " CHAIN> end SEGMENT>end Status of internal molecular topology database: -> NATOM= 2794(MAXA= 40000) NBOND= 2828(MAXB= 40000) -> NTHETA= 5113(MAXT= 80000) NGRP= 175(MAXGRP= 40000) -> NPHI= 4293(MAXP= 80000) NIMPHI= 1491(MAXIMP= 40000) -> NNB= 984(MAXNB= 40000) CNSsolve> 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 45 ) CNSsolve>! reference=2=( resid 64 ) CNSsolve>! end CNSsolve> CNSsolve> CNSsolve>! turn peptide from trans to cis CNSsolve>!patch CISP reference=nil=( resid 80 ) end CNSsolve> CNSsolve>coor @&coordinate_infile COOR>HEADER STRUCTURE FROM CYANA 2.1 04-FEB-06 1PDB COOR>EXPDTA NMR, 20 STRUCTURES COOR>REMARK model 6 COOR>ATOM 1 N GLY A 1 46.065 32.684 1.601 1.00 11.41 %READC-ERR: atom 1 GLY H not found in molecular structure %READC-ERR: atom 1 GLY 2HA not found in molecular structure %READC-ERR: atom 1 GLY 3HA not found in molecular structure %READC-ERR: atom 2 HIS H not found in molecular structure %READC-ERR: atom 2 HIS 2HB not found in molecular structure %READC-ERR: atom 2 HIS 3HB not found in molecular structure %READC-ERR: atom 3 HIS H 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 4 HIS H 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 5 HIS H 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 6 HIS H 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 7 HIS H 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 8 LEU H not found in molecular structure %READC-ERR: atom 8 LEU 2HB not found in molecular structure %READC-ERR: atom 8 LEU 3HB not found in molecular structure %READC-ERR: atom 8 LEU 1HD1 not found in molecular structure %READC-ERR: atom 8 LEU 2HD1 not found in molecular structure %READC-ERR: atom 8 LEU 3HD1 not found in molecular structure %READC-ERR: atom 8 LEU 1HD2 not found in molecular structure %READC-ERR: atom 8 LEU 2HD2 not found in molecular structure %READC-ERR: atom 8 LEU 3HD2 not found in molecular structure %READC-ERR: atom 9 GLU H not found in molecular structure %READC-ERR: atom 9 GLU 2HB not found in molecular structure %READC-ERR: atom 9 GLU 3HB not found in molecular structure %READC-ERR: atom 9 GLU 2HG not found in molecular structure %READC-ERR: atom 9 GLU 3HG not found in molecular structure %READC-ERR: atom 10 CYS H not found in molecular structure %READC-ERR: atom 10 CYS 2HB not found in molecular structure %READC-ERR: atom 10 CYS 3HB not found in molecular structure %READC-ERR: atom 11 SER H not found in molecular structure %READC-ERR: atom 11 SER 2HB not found in molecular structure %READC-ERR: atom 11 SER 3HB not found in molecular structure %READC-ERR: atom 12 SER H not found in molecular structure %READC-ERR: atom 12 SER 2HB not found in molecular structure %READC-ERR: atom 12 SER 3HB not found in molecular structure %READC-ERR: atom 13 ASP H not found in molecular structure %READC-ERR: atom 13 ASP 2HB not found in molecular structure %READC-ERR: atom 13 ASP 3HB not found in molecular structure %READC-ERR: atom 14 SER H not found in molecular structure %READC-ERR: atom 14 SER 2HB not found in molecular structure %READC-ERR: atom 14 SER 3HB not found in molecular structure %READC-ERR: atom 15 LEU H not found in molecular structure %READC-ERR: atom 15 LEU 2HB not found in molecular structure %READC-ERR: atom 15 LEU 3HB not found in molecular structure %READC-ERR: atom 15 LEU 1HD1 not found in molecular structure %READC-ERR: atom 15 LEU 2HD1 not found in molecular structure %READC-ERR: atom 15 LEU 3HD1 not found in molecular structure %READC-ERR: atom 15 LEU 1HD2 not found in molecular structure %READC-ERR: atom 15 LEU 2HD2 not found in molecular structure %READC-ERR: atom 15 LEU 3HD2 not found in molecular structure %READC-ERR: atom 16 GLN H not found in molecular structure %READC-ERR: atom 16 GLN 2HB not found in molecular structure %READC-ERR: atom 16 GLN 3HB not found in molecular structure %READC-ERR: atom 16 GLN 2HG not found in molecular structure %READC-ERR: atom 16 GLN 3HG not found in molecular structure %READC-ERR: atom 16 GLN 1HE2 not found in molecular structure %READC-ERR: atom 16 GLN 2HE2 not found in molecular structure %READC-ERR: atom 17 LEU H not found in molecular structure %READC-ERR: atom 17 LEU 2HB not found in molecular structure %READC-ERR: atom 17 LEU 3HB not found in molecular structure %READC-ERR: atom 17 LEU 1HD1 not found in molecular structure %READC-ERR: atom 17 LEU 2HD1 not found in molecular structure %READC-ERR: atom 17 LEU 3HD1 not found in molecular structure %READC-ERR: atom 17 LEU 1HD2 not found in molecular structure %READC-ERR: atom 17 LEU 2HD2 not found in molecular structure %READC-ERR: atom 17 LEU 3HD2 not found in molecular structure %READC-ERR: atom 18 HIS H not found in molecular structure %READC-ERR: atom 18 HIS 2HB not found in molecular structure %READC-ERR: atom 18 HIS 3HB not found in molecular structure %READC-ERR: atom 19 ASN H not found in molecular structure %READC-ERR: atom 19 ASN 2HB not found in molecular structure %READC-ERR: atom 19 ASN 3HB not found in molecular structure %READC-ERR: atom 19 ASN 1HD2 not found in molecular structure %READC-ERR: atom 19 ASN 2HD2 not found in molecular structure %READC-ERR: atom 20 VAL H not found in molecular structure %READC-ERR: atom 20 VAL 1HG1 not found in molecular structure %READC-ERR: atom 20 VAL 2HG1 not found in molecular structure %READC-ERR: atom 20 VAL 3HG1 not found in molecular structure %READC-ERR: atom 20 VAL 1HG2 not found in molecular structure %READC-ERR: atom 20 VAL 2HG2 not found in molecular structure %READC-ERR: atom 20 VAL 3HG2 not found in molecular structure %READC-ERR: atom 21 PHE H not found in molecular structure %READC-ERR: atom 21 PHE 2HB not found in molecular structure %READC-ERR: atom 21 PHE 3HB not found in molecular structure %READC-ERR: atom 22 VAL H not found in molecular structure %READC-ERR: atom 22 VAL 1HG1 not found in molecular structure %READC-ERR: atom 22 VAL 2HG1 not found in molecular structure %READC-ERR: atom 22 VAL 3HG1 not found in molecular structure %READC-ERR: atom 22 VAL 1HG2 not found in molecular structure %READC-ERR: atom 22 VAL 2HG2 not found in molecular structure %READC-ERR: atom 22 VAL 3HG2 not found in molecular structure %READC-ERR: atom 23 TYR H not found in molecular structure %READC-ERR: atom 23 TYR 2HB not found in molecular structure %READC-ERR: atom 23 TYR 3HB not found in molecular structure %READC-ERR: atom 24 GLY H not found in molecular structure %READC-ERR: atom 24 GLY 2HA not found in molecular structure %READC-ERR: atom 24 GLY 3HA not found in molecular structure %READC-ERR: atom 25 SER H not found in molecular structure %READC-ERR: atom 25 SER 2HB not found in molecular structure %READC-ERR: atom 25 SER 3HB not found in molecular structure %READC-ERR: atom 26 PHE H not found in molecular structure %READC-ERR: atom 26 PHE 2HB not found in molecular structure %READC-ERR: atom 26 PHE 3HB not found in molecular structure %READC-ERR: atom 27 GLN H not found in molecular structure %READC-ERR: atom 27 GLN 2HB not found in molecular structure %READC-ERR: atom 27 GLN 3HB not found in molecular structure %READC-ERR: atom 27 GLN 2HG not found in molecular structure %READC-ERR: atom 27 GLN 3HG not found in molecular structure %READC-ERR: atom 27 GLN 1HE2 not found in molecular structure %READC-ERR: atom 27 GLN 2HE2 not found in molecular structure %READC-ERR: atom 28 ASP H not found in molecular structure %READC-ERR: atom 28 ASP 2HB not found in molecular structure %READC-ERR: atom 28 ASP 3HB not found in molecular structure %READC-ERR: atom 29 PRO 2HB not found in molecular structure %READC-ERR: atom 29 PRO 3HB not found in molecular structure %READC-ERR: atom 29 PRO 2HG not found in molecular structure %READC-ERR: atom 29 PRO 3HG not found in molecular structure %READC-ERR: atom 29 PRO 2HD not found in molecular structure %READC-ERR: atom 29 PRO 3HD not found in molecular structure %READC-ERR: atom 30 ASP H not found in molecular structure %READC-ERR: atom 30 ASP 2HB not found in molecular structure %READC-ERR: atom 30 ASP 3HB not found in molecular structure %READC-ERR: atom 31 VAL H not found in molecular structure %READC-ERR: atom 31 VAL 1HG1 not found in molecular structure %READC-ERR: atom 31 VAL 2HG1 not found in molecular structure %READC-ERR: atom 31 VAL 3HG1 not found in molecular structure %READC-ERR: atom 31 VAL 1HG2 not found in molecular structure %READC-ERR: atom 31 VAL 2HG2 not found in molecular structure %READC-ERR: atom 31 VAL 3HG2 not found in molecular structure %READC-ERR: atom 32 ILE H not found in molecular structure %READC-ERR: atom 32 ILE 1HG2 not found in molecular structure %READC-ERR: atom 32 ILE 2HG2 not found in molecular structure %READC-ERR: atom 32 ILE 3HG2 not found in molecular structure %READC-ERR: atom 32 ILE 2HG1 not found in molecular structure %READC-ERR: atom 32 ILE 3HG1 not found in molecular structure %READC-ERR: atom 32 ILE 1HD1 not found in molecular structure %READC-ERR: atom 32 ILE 2HD1 not found in molecular structure %READC-ERR: atom 32 ILE 3HD1 not found in molecular structure %READC-ERR: atom 33 ASN H not found in molecular structure %READC-ERR: atom 33 ASN 2HB not found in molecular structure %READC-ERR: atom 33 ASN 3HB not found in molecular structure %READC-ERR: atom 33 ASN 1HD2 not found in molecular structure %READC-ERR: atom 33 ASN 2HD2 not found in molecular structure %READC-ERR: atom 34 VAL H not found in molecular structure %READC-ERR: atom 34 VAL 1HG1 not found in molecular structure %READC-ERR: atom 34 VAL 2HG1 not found in molecular structure %READC-ERR: atom 34 VAL 3HG1 not found in molecular structure %READC-ERR: atom 34 VAL 1HG2 not found in molecular structure %READC-ERR: atom 34 VAL 2HG2 not found in molecular structure %READC-ERR: atom 34 VAL 3HG2 not found in molecular structure %READC-ERR: atom 35 MET H not found in molecular structure %READC-ERR: atom 35 MET 2HB not found in molecular structure %READC-ERR: atom 35 MET 3HB not found in molecular structure %READC-ERR: atom 35 MET 2HG not found in molecular structure %READC-ERR: atom 35 MET 3HG not found in molecular structure %READC-ERR: atom 35 MET 1HE not found in molecular structure %READC-ERR: atom 35 MET 2HE not found in molecular structure %READC-ERR: atom 35 MET 3HE not found in molecular structure %READC-ERR: atom 36 LEU H not found in molecular structure %READC-ERR: atom 36 LEU 2HB not found in molecular structure %READC-ERR: atom 36 LEU 3HB not found in molecular structure %READC-ERR: atom 36 LEU 1HD1 not found in molecular structure %READC-ERR: atom 36 LEU 2HD1 not found in molecular structure %READC-ERR: atom 36 LEU 3HD1 not found in molecular structure %READC-ERR: atom 36 LEU 1HD2 not found in molecular structure %READC-ERR: atom 36 LEU 2HD2 not found in molecular structure %READC-ERR: atom 36 LEU 3HD2 not found in molecular structure %READC-ERR: atom 37 ASP H not found in molecular structure %READC-ERR: atom 37 ASP 2HB not found in molecular structure %READC-ERR: atom 37 ASP 3HB not found in molecular structure %READC-ERR: atom 38 ARG H not found in molecular structure %READC-ERR: atom 38 ARG 2HB not found in molecular structure %READC-ERR: atom 38 ARG 3HB not found in molecular structure %READC-ERR: atom 38 ARG 2HG not found in molecular structure %READC-ERR: atom 38 ARG 3HG not found in molecular structure %READC-ERR: atom 38 ARG 2HD not found in molecular structure %READC-ERR: atom 38 ARG 3HD not found in molecular structure %READC-ERR: atom 38 ARG 1HH1 not found in molecular structure %READC-ERR: atom 38 ARG 2HH1 not found in molecular structure %READC-ERR: atom 38 ARG 1HH2 not found in molecular structure %READC-ERR: atom 38 ARG 2HH2 not found in molecular structure %READC-ERR: atom 39 THR H 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 PRO 2HB not found in molecular structure %READC-ERR: atom 40 PRO 3HB not found in molecular structure %READC-ERR: atom 40 PRO 2HG not found in molecular structure %READC-ERR: atom 40 PRO 3HG not found in molecular structure %READC-ERR: atom 40 PRO 2HD not found in molecular structure %READC-ERR: atom 40 PRO 3HD not found in molecular structure %READC-ERR: atom 41 GLU H not found in molecular structure %READC-ERR: atom 41 GLU 2HB not found in molecular structure %READC-ERR: atom 41 GLU 3HB not found in molecular structure %READC-ERR: atom 41 GLU 2HG not found in molecular structure %READC-ERR: atom 41 GLU 3HG not found in molecular structure %READC-ERR: atom 42 ILE H not found in molecular structure %READC-ERR: atom 42 ILE 1HG2 not found in molecular structure %READC-ERR: atom 42 ILE 2HG2 not found in molecular structure %READC-ERR: atom 42 ILE 3HG2 not found in molecular structure %READC-ERR: atom 42 ILE 2HG1 not found in molecular structure %READC-ERR: atom 42 ILE 3HG1 not found in molecular structure %READC-ERR: atom 42 ILE 1HD1 not found in molecular structure %READC-ERR: atom 42 ILE 2HD1 not found in molecular structure %READC-ERR: atom 42 ILE 3HD1 not found in molecular structure %READC-ERR: atom 43 VAL H 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 44 SER H not found in molecular structure %READC-ERR: atom 44 SER 2HB not found in molecular structure %READC-ERR: atom 44 SER 3HB not found in molecular structure %READC-ERR: atom 45 ALA H not found in molecular structure %READC-ERR: atom 45 ALA 1HB not found in molecular structure %READC-ERR: atom 45 ALA 2HB not found in molecular structure %READC-ERR: atom 45 ALA 3HB not found in molecular structure %READC-ERR: atom 46 THR H 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 LEU H not found in molecular structure %READC-ERR: atom 47 LEU 2HB not found in molecular structure %READC-ERR: atom 47 LEU 3HB not found in molecular structure %READC-ERR: atom 47 LEU 1HD1 not found in molecular structure %READC-ERR: atom 47 LEU 2HD1 not found in molecular structure %READC-ERR: atom 47 LEU 3HD1 not found in molecular structure %READC-ERR: atom 47 LEU 1HD2 not found in molecular structure %READC-ERR: atom 47 LEU 2HD2 not found in molecular structure %READC-ERR: atom 47 LEU 3HD2 not found in molecular structure %READC-ERR: atom 48 PRO 2HB not found in molecular structure %READC-ERR: atom 48 PRO 3HB not found in molecular structure %READC-ERR: atom 48 PRO 2HG not found in molecular structure %READC-ERR: atom 48 PRO 3HG not found in molecular structure %READC-ERR: atom 48 PRO 2HD not found in molecular structure %READC-ERR: atom 48 PRO 3HD not found in molecular structure %READC-ERR: atom 49 GLY H not found in molecular structure %READC-ERR: atom 49 GLY 2HA not found in molecular structure %READC-ERR: atom 49 GLY 3HA not found in molecular structure %READC-ERR: atom 50 PHE H not found in molecular structure %READC-ERR: atom 50 PHE 2HB not found in molecular structure %READC-ERR: atom 50 PHE 3HB not found in molecular structure %READC-ERR: atom 51 GLN H not found in molecular structure %READC-ERR: atom 51 GLN 2HB not found in molecular structure %READC-ERR: atom 51 GLN 3HB not found in molecular structure %READC-ERR: atom 51 GLN 2HG not found in molecular structure %READC-ERR: atom 51 GLN 3HG not found in molecular structure %READC-ERR: atom 51 GLN 1HE2 not found in molecular structure %READC-ERR: atom 51 GLN 2HE2 not found in molecular structure %READC-ERR: atom 52 ARG H not found in molecular structure %READC-ERR: atom 52 ARG 2HB not found in molecular structure %READC-ERR: atom 52 ARG 3HB not found in molecular structure %READC-ERR: atom 52 ARG 2HG not found in molecular structure %READC-ERR: atom 52 ARG 3HG not found in molecular structure %READC-ERR: atom 52 ARG 2HD not found in molecular structure %READC-ERR: atom 52 ARG 3HD not found in molecular structure %READC-ERR: atom 52 ARG 1HH1 not found in molecular structure %READC-ERR: atom 52 ARG 2HH1 not found in molecular structure %READC-ERR: atom 52 ARG 1HH2 not found in molecular structure %READC-ERR: atom 52 ARG 2HH2 not found in molecular structure %READC-ERR: atom 53 PHE H not found in molecular structure %READC-ERR: atom 53 PHE 2HB not found in molecular structure %READC-ERR: atom 53 PHE 3HB not found in molecular structure %READC-ERR: atom 54 ARG H 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 2HG not found in molecular structure %READC-ERR: atom 54 ARG 3HG 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 1HH1 not found in molecular structure %READC-ERR: atom 54 ARG 2HH1 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 55 LEU H not found in molecular structure %READC-ERR: atom 55 LEU 2HB not found in molecular structure %READC-ERR: atom 55 LEU 3HB not found in molecular structure %READC-ERR: atom 55 LEU 1HD1 not found in molecular structure %READC-ERR: atom 55 LEU 2HD1 not found in molecular structure %READC-ERR: atom 55 LEU 3HD1 not found in molecular structure %READC-ERR: atom 55 LEU 1HD2 not found in molecular structure %READC-ERR: atom 55 LEU 2HD2 not found in molecular structure %READC-ERR: atom 55 LEU 3HD2 not found in molecular structure %READC-ERR: atom 56 LYS H not found in molecular structure %READC-ERR: atom 56 LYS 2HB not found in molecular structure %READC-ERR: atom 56 LYS 3HB not found in molecular structure %READC-ERR: atom 56 LYS 2HG not found in molecular structure %READC-ERR: atom 56 LYS 3HG not found in molecular structure %READC-ERR: atom 56 LYS 2HD not found in molecular structure %READC-ERR: atom 56 LYS 3HD not found in molecular structure %READC-ERR: atom 56 LYS 2HE not found in molecular structure %READC-ERR: atom 56 LYS 3HE not found in molecular structure %READC-ERR: atom 56 LYS 1HZ not found in molecular structure %READC-ERR: atom 56 LYS 2HZ not found in molecular structure %READC-ERR: atom 56 LYS 3HZ not found in molecular structure %READC-ERR: atom 57 GLY H not found in molecular structure %READC-ERR: atom 57 GLY 2HA not found in molecular structure %READC-ERR: atom 57 GLY 3HA not found in molecular structure %READC-ERR: atom 58 ARG H not found in molecular structure %READC-ERR: atom 58 ARG 2HB not found in molecular structure %READC-ERR: atom 58 ARG 3HB not found in molecular structure %READC-ERR: atom 58 ARG 2HG not found in molecular structure %READC-ERR: atom 58 ARG 3HG not found in molecular structure %READC-ERR: atom 58 ARG 2HD not found in molecular structure %READC-ERR: atom 58 ARG 3HD not found in molecular structure %READC-ERR: atom 58 ARG 1HH1 not found in molecular structure %READC-ERR: atom 58 ARG 2HH1 not found in molecular structure %READC-ERR: atom 58 ARG 1HH2 not found in molecular structure %READC-ERR: atom 58 ARG 2HH2 not found in molecular structure %READC-ERR: atom 59 LEU H not found in molecular structure %READC-ERR: atom 59 LEU 2HB not found in molecular structure %READC-ERR: atom 59 LEU 3HB not found in molecular structure %READC-ERR: atom 59 LEU 1HD1 not found in molecular structure %READC-ERR: atom 59 LEU 2HD1 not found in molecular structure %READC-ERR: atom 59 LEU 3HD1 not found in molecular structure %READC-ERR: atom 59 LEU 1HD2 not found in molecular structure %READC-ERR: atom 59 LEU 2HD2 not found in molecular structure %READC-ERR: atom 59 LEU 3HD2 not found in molecular structure %READC-ERR: atom 60 TYR H not found in molecular structure %READC-ERR: atom 60 TYR 2HB not found in molecular structure %READC-ERR: atom 60 TYR 3HB not found in molecular structure %READC-ERR: atom 61 PRO 2HB not found in molecular structure %READC-ERR: atom 61 PRO 3HB not found in molecular structure %READC-ERR: atom 61 PRO 2HG not found in molecular structure %READC-ERR: atom 61 PRO 3HG not found in molecular structure %READC-ERR: atom 61 PRO 2HD not found in molecular structure %READC-ERR: atom 61 PRO 3HD not found in molecular structure %READC-ERR: atom 62 CYS H not found in molecular structure %READC-ERR: atom 62 CYS 2HB not found in molecular structure %READC-ERR: atom 62 CYS 3HB not found in molecular structure %READC-ERR: atom 63 ILE H not found in molecular structure %READC-ERR: atom 63 ILE 1HG2 not found in molecular structure %READC-ERR: atom 63 ILE 2HG2 not found in molecular structure %READC-ERR: atom 63 ILE 3HG2 not found in molecular structure %READC-ERR: atom 63 ILE 2HG1 not found in molecular structure %READC-ERR: atom 63 ILE 3HG1 not found in molecular structure %READC-ERR: atom 63 ILE 1HD1 not found in molecular structure %READC-ERR: atom 63 ILE 2HD1 not found in molecular structure %READC-ERR: atom 63 ILE 3HD1 not found in molecular structure %READC-ERR: atom 64 VAL H not found in molecular structure %READC-ERR: atom 64 VAL 1HG1 not found in molecular structure %READC-ERR: atom 64 VAL 2HG1 not found in molecular structure %READC-ERR: atom 64 VAL 3HG1 not found in molecular structure %READC-ERR: atom 64 VAL 1HG2 not found in molecular structure %READC-ERR: atom 64 VAL 2HG2 not found in molecular structure %READC-ERR: atom 64 VAL 3HG2 not found in molecular structure %READC-ERR: atom 65 PRO 2HB not found in molecular structure %READC-ERR: atom 65 PRO 3HB not found in molecular structure %READC-ERR: atom 65 PRO 2HG not found in molecular structure %READC-ERR: atom 65 PRO 3HG not found in molecular structure %READC-ERR: atom 65 PRO 2HD not found in molecular structure %READC-ERR: atom 65 PRO 3HD not found in molecular structure %READC-ERR: atom 66 SER H not found in molecular structure %READC-ERR: atom 66 SER 2HB not found in molecular structure %READC-ERR: atom 66 SER 3HB not found in molecular structure %READC-ERR: atom 67 GLU H not found in molecular structure %READC-ERR: atom 67 GLU 2HB not found in molecular structure %READC-ERR: atom 67 GLU 3HB not found in molecular structure %READC-ERR: atom 67 GLU 2HG not found in molecular structure %READC-ERR: atom 67 GLU 3HG not found in molecular structure %READC-ERR: atom 68 LYS H not found in molecular structure %READC-ERR: atom 68 LYS 2HB not found in molecular structure %READC-ERR: atom 68 LYS 3HB not found in molecular structure %READC-ERR: atom 68 LYS 2HG not found in molecular structure %READC-ERR: atom 68 LYS 3HG not found in molecular structure %READC-ERR: atom 68 LYS 2HD not found in molecular structure %READC-ERR: atom 68 LYS 3HD not found in molecular structure %READC-ERR: atom 68 LYS 2HE not found in molecular structure %READC-ERR: atom 68 LYS 3HE not found in molecular structure %READC-ERR: atom 68 LYS 1HZ not found in molecular structure %READC-ERR: atom 68 LYS 2HZ not found in molecular structure %READC-ERR: atom 68 LYS 3HZ not found in molecular structure %READC-ERR: atom 69 GLY H not found in molecular structure %READC-ERR: atom 69 GLY 2HA not found in molecular structure %READC-ERR: atom 69 GLY 3HA not found in molecular structure %READC-ERR: atom 70 GLU H not found in molecular structure %READC-ERR: atom 70 GLU 2HB not found in molecular structure %READC-ERR: atom 70 GLU 3HB not found in molecular structure %READC-ERR: atom 70 GLU 2HG not found in molecular structure %READC-ERR: atom 70 GLU 3HG not found in molecular structure %READC-ERR: atom 71 VAL H not found in molecular structure %READC-ERR: atom 71 VAL 1HG1 not found in molecular structure %READC-ERR: atom 71 VAL 2HG1 not found in molecular structure %READC-ERR: atom 71 VAL 3HG1 not found in molecular structure %READC-ERR: atom 71 VAL 1HG2 not found in molecular structure %READC-ERR: atom 71 VAL 2HG2 not found in molecular structure %READC-ERR: atom 71 VAL 3HG2 not found in molecular structure %READC-ERR: atom 72 HIS H not found in molecular structure %READC-ERR: atom 72 HIS 2HB not found in molecular structure %READC-ERR: atom 72 HIS 3HB not found in molecular structure %READC-ERR: atom 73 GLY H not found in molecular structure %READC-ERR: atom 73 GLY 2HA not found in molecular structure %READC-ERR: atom 73 GLY 3HA not found in molecular structure %READC-ERR: atom 74 LYS H 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 2HG not found in molecular structure %READC-ERR: atom 74 LYS 3HG 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 2HE not found in molecular structure %READC-ERR: atom 74 LYS 3HE 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 75 VAL H 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 76 LEU H not found in molecular structure %READC-ERR: atom 76 LEU 2HB not found in molecular structure %READC-ERR: atom 76 LEU 3HB not found in molecular structure %READC-ERR: atom 76 LEU 1HD1 not found in molecular structure %READC-ERR: atom 76 LEU 2HD1 not found in molecular structure %READC-ERR: atom 76 LEU 3HD1 not found in molecular structure %READC-ERR: atom 76 LEU 1HD2 not found in molecular structure %READC-ERR: atom 76 LEU 2HD2 not found in molecular structure %READC-ERR: atom 76 LEU 3HD2 not found in molecular structure %READC-ERR: atom 77 MET H not found in molecular structure %READC-ERR: atom 77 MET 2HB not found in molecular structure %READC-ERR: atom 77 MET 3HB not found in molecular structure %READC-ERR: atom 77 MET 2HG not found in molecular structure %READC-ERR: atom 77 MET 3HG not found in molecular structure %READC-ERR: atom 77 MET 1HE not found in molecular structure %READC-ERR: atom 77 MET 2HE not found in molecular structure %READC-ERR: atom 77 MET 3HE not found in molecular structure %READC-ERR: atom 78 GLY H not found in molecular structure %READC-ERR: atom 78 GLY 2HA not found in molecular structure %READC-ERR: atom 78 GLY 3HA not found in molecular structure %READC-ERR: atom 79 VAL H not found in molecular structure %READC-ERR: atom 79 VAL 1HG1 not found in molecular structure %READC-ERR: atom 79 VAL 2HG1 not found in molecular structure %READC-ERR: atom 79 VAL 3HG1 not found in molecular structure %READC-ERR: atom 79 VAL 1HG2 not found in molecular structure %READC-ERR: atom 79 VAL 2HG2 not found in molecular structure %READC-ERR: atom 79 VAL 3HG2 not found in molecular structure %READC-ERR: atom 80 THR H not found in molecular structure %READC-ERR: atom 80 THR 1HG2 not found in molecular structure %READC-ERR: atom 80 THR 2HG2 not found in molecular structure %READC-ERR: atom 80 THR 3HG2 not found in molecular structure %READC-ERR: atom 81 SER H not found in molecular structure %READC-ERR: atom 81 SER 2HB not found in molecular structure %READC-ERR: atom 81 SER 3HB not found in molecular structure %READC-ERR: atom 82 ASP H not found in molecular structure %READC-ERR: atom 82 ASP 2HB not found in molecular structure %READC-ERR: atom 82 ASP 3HB not found in molecular structure %READC-ERR: atom 83 GLU H not found in molecular structure %READC-ERR: atom 83 GLU 2HB not found in molecular structure %READC-ERR: atom 83 GLU 3HB not found in molecular structure %READC-ERR: atom 83 GLU 2HG not found in molecular structure %READC-ERR: atom 83 GLU 3HG not found in molecular structure %READC-ERR: atom 84 LEU H not found in molecular structure %READC-ERR: atom 84 LEU 2HB not found in molecular structure %READC-ERR: atom 84 LEU 3HB not found in molecular structure %READC-ERR: atom 84 LEU 1HD1 not found in molecular structure %READC-ERR: atom 84 LEU 2HD1 not found in molecular structure %READC-ERR: atom 84 LEU 3HD1 not found in molecular structure %READC-ERR: atom 84 LEU 1HD2 not found in molecular structure %READC-ERR: atom 84 LEU 2HD2 not found in molecular structure %READC-ERR: atom 84 LEU 3HD2 not found in molecular structure %READC-ERR: atom 85 GLU H not found in molecular structure %READC-ERR: atom 85 GLU 2HB not found in molecular structure %READC-ERR: atom 85 GLU 3HB not found in molecular structure %READC-ERR: atom 85 GLU 2HG not found in molecular structure %READC-ERR: atom 85 GLU 3HG not found in molecular structure %READC-ERR: atom 86 ASN H not found in molecular structure %READC-ERR: atom 86 ASN 2HB not found in molecular structure %READC-ERR: atom 86 ASN 3HB not found in molecular structure %READC-ERR: atom 86 ASN 1HD2 not found in molecular structure %READC-ERR: atom 86 ASN 2HD2 not found in molecular structure %READC-ERR: atom 87 LEU H not found in molecular structure %READC-ERR: atom 87 LEU 2HB not found in molecular structure %READC-ERR: atom 87 LEU 3HB not found in molecular structure %READC-ERR: atom 87 LEU 1HD1 not found in molecular structure %READC-ERR: atom 87 LEU 2HD1 not found in molecular structure %READC-ERR: atom 87 LEU 3HD1 not found in molecular structure %READC-ERR: atom 87 LEU 1HD2 not found in molecular structure %READC-ERR: atom 87 LEU 2HD2 not found in molecular structure %READC-ERR: atom 87 LEU 3HD2 not found in molecular structure %READC-ERR: atom 88 ASP H not found in molecular structure %READC-ERR: atom 88 ASP 2HB not found in molecular structure %READC-ERR: atom 88 ASP 3HB not found in molecular structure %READC-ERR: atom 89 ALA H not found in molecular structure %READC-ERR: atom 89 ALA 1HB not found in molecular structure %READC-ERR: atom 89 ALA 2HB not found in molecular structure %READC-ERR: atom 89 ALA 3HB not found in molecular structure %READC-ERR: atom 90 VAL H not found in molecular structure %READC-ERR: atom 90 VAL 1HG1 not found in molecular structure %READC-ERR: atom 90 VAL 2HG1 not found in molecular structure %READC-ERR: atom 90 VAL 3HG1 not found in molecular structure %READC-ERR: atom 90 VAL 1HG2 not found in molecular structure %READC-ERR: atom 90 VAL 2HG2 not found in molecular structure %READC-ERR: atom 90 VAL 3HG2 not found in molecular structure %READC-ERR: atom 91 GLU H not found in molecular structure %READC-ERR: atom 91 GLU 2HB not found in molecular structure %READC-ERR: atom 91 GLU 3HB not found in molecular structure %READC-ERR: atom 91 GLU 2HG not found in molecular structure %READC-ERR: atom 91 GLU 3HG not found in molecular structure %READC-ERR: atom 92 GLY H not found in molecular structure %READC-ERR: atom 92 GLY 2HA not found in molecular structure %READC-ERR: atom 92 GLY 3HA not found in molecular structure %READC-ERR: atom 93 ASN H not found in molecular structure %READC-ERR: atom 93 ASN 2HB not found in molecular structure %READC-ERR: atom 93 ASN 3HB not found in molecular structure %READC-ERR: atom 93 ASN 1HD2 not found in molecular structure %READC-ERR: atom 93 ASN 2HD2 not found in molecular structure %READC-ERR: atom 94 GLU H not found in molecular structure %READC-ERR: atom 94 GLU 2HB not found in molecular structure %READC-ERR: atom 94 GLU 3HB not found in molecular structure %READC-ERR: atom 94 GLU 2HG not found in molecular structure %READC-ERR: atom 94 GLU 3HG not found in molecular structure %READC-ERR: atom 95 TYR H not found in molecular structure %READC-ERR: atom 95 TYR 2HB not found in molecular structure %READC-ERR: atom 95 TYR 3HB not found in molecular structure %READC-ERR: atom 96 GLU H not found in molecular structure %READC-ERR: atom 96 GLU 2HB not found in molecular structure %READC-ERR: atom 96 GLU 3HB not found in molecular structure %READC-ERR: atom 96 GLU 2HG not found in molecular structure %READC-ERR: atom 96 GLU 3HG not found in molecular structure %READC-ERR: atom 97 ARG H not found in molecular structure %READC-ERR: atom 97 ARG 2HB not found in molecular structure %READC-ERR: atom 97 ARG 3HB not found in molecular structure %READC-ERR: atom 97 ARG 2HG not found in molecular structure %READC-ERR: atom 97 ARG 3HG not found in molecular structure %READC-ERR: atom 97 ARG 2HD not found in molecular structure %READC-ERR: atom 97 ARG 3HD not found in molecular structure %READC-ERR: atom 97 ARG 1HH1 not found in molecular structure %READC-ERR: atom 97 ARG 2HH1 not found in molecular structure %READC-ERR: atom 97 ARG 1HH2 not found in molecular structure %READC-ERR: atom 97 ARG 2HH2 not found in molecular structure %READC-ERR: atom 98 VAL H not found in molecular structure %READC-ERR: atom 98 VAL 1HG1 not found in molecular structure %READC-ERR: atom 98 VAL 2HG1 not found in molecular structure %READC-ERR: atom 98 VAL 3HG1 not found in molecular structure %READC-ERR: atom 98 VAL 1HG2 not found in molecular structure %READC-ERR: atom 98 VAL 2HG2 not found in molecular structure %READC-ERR: atom 98 VAL 3HG2 not found in molecular structure %READC-ERR: atom 99 THR H not found in molecular structure %READC-ERR: atom 99 THR 1HG2 not found in molecular structure %READC-ERR: atom 99 THR 2HG2 not found in molecular structure %READC-ERR: atom 99 THR 3HG2 not found in molecular structure %READC-ERR: atom 100 VAL H not found in molecular structure %READC-ERR: atom 100 VAL 1HG1 not found in molecular structure %READC-ERR: atom 100 VAL 2HG1 not found in molecular structure %READC-ERR: atom 100 VAL 3HG1 not found in molecular structure %READC-ERR: atom 100 VAL 1HG2 not found in molecular structure %READC-ERR: atom 100 VAL 2HG2 not found in molecular structure %READC-ERR: atom 100 VAL 3HG2 not found in molecular structure %READC-ERR: atom 101 GLY H not found in molecular structure %READC-ERR: atom 101 GLY 2HA not found in molecular structure %READC-ERR: atom 101 GLY 3HA not found in molecular structure %READC-ERR: atom 102 ILE H not found in molecular structure %READC-ERR: atom 102 ILE 1HG2 not found in molecular structure %READC-ERR: atom 102 ILE 2HG2 not found in molecular structure %READC-ERR: atom 102 ILE 3HG2 not found in molecular structure %READC-ERR: atom 102 ILE 2HG1 not found in molecular structure %READC-ERR: atom 102 ILE 3HG1 not found in molecular structure %READC-ERR: atom 102 ILE 1HD1 not found in molecular structure %READC-ERR: atom 102 ILE 2HD1 not found in molecular structure %READC-ERR: atom 102 ILE 3HD1 not found in molecular structure %READC-ERR: atom 103 VAL H not found in molecular structure %READC-ERR: atom 103 VAL 1HG1 not found in molecular structure %READC-ERR: atom 103 VAL 2HG1 not found in molecular structure %READC-ERR: atom 103 VAL 3HG1 not found in molecular structure %READC-ERR: atom 103 VAL 1HG2 not found in molecular structure %READC-ERR: atom 103 VAL 2HG2 not found in molecular structure %READC-ERR: atom 103 VAL 3HG2 not found in molecular structure %READC-ERR: atom 104 ARG H not found in molecular structure %READC-ERR: atom 104 ARG 2HB not found in molecular structure %READC-ERR: atom 104 ARG 3HB not found in molecular structure %READC-ERR: atom 104 ARG 2HG not found in molecular structure %READC-ERR: atom 104 ARG 3HG not found in molecular structure %READC-ERR: atom 104 ARG 2HD not found in molecular structure %READC-ERR: atom 104 ARG 3HD not found in molecular structure %READC-ERR: atom 104 ARG 1HH1 not found in molecular structure %READC-ERR: atom 104 ARG 2HH1 not found in molecular structure %READC-ERR: atom 104 ARG 1HH2 not found in molecular structure %READC-ERR: atom 104 ARG 2HH2 not found in molecular structure %READC-ERR: atom 105 GLU H not found in molecular structure %READC-ERR: atom 105 GLU 2HB not found in molecular structure %READC-ERR: atom 105 GLU 3HB not found in molecular structure %READC-ERR: atom 105 GLU 2HG not found in molecular structure %READC-ERR: atom 105 GLU 3HG not found in molecular structure %READC-ERR: atom 106 ASP H not found in molecular structure %READC-ERR: atom 106 ASP 2HB not found in molecular structure %READC-ERR: atom 106 ASP 3HB not found in molecular structure %READC-ERR: atom 107 ASN H not found in molecular structure %READC-ERR: atom 107 ASN 2HB not found in molecular structure %READC-ERR: atom 107 ASN 3HB not found in molecular structure %READC-ERR: atom 107 ASN 1HD2 not found in molecular structure %READC-ERR: atom 107 ASN 2HD2 not found in molecular structure %READC-ERR: atom 108 SER H not found in molecular structure %READC-ERR: atom 108 SER 2HB not found in molecular structure %READC-ERR: atom 108 SER 3HB not found in molecular structure %READC-ERR: atom 109 GLU H not found in molecular structure %READC-ERR: atom 109 GLU 2HB not found in molecular structure %READC-ERR: atom 109 GLU 3HB not found in molecular structure %READC-ERR: atom 109 GLU 2HG not found in molecular structure %READC-ERR: atom 109 GLU 3HG not found in molecular structure %READC-ERR: atom 110 LYS H not found in molecular structure %READC-ERR: atom 110 LYS 2HB not found in molecular structure %READC-ERR: atom 110 LYS 3HB not found in molecular structure %READC-ERR: atom 110 LYS 2HG not found in molecular structure %READC-ERR: atom 110 LYS 3HG not found in molecular structure %READC-ERR: atom 110 LYS 2HD not found in molecular structure %READC-ERR: atom 110 LYS 3HD not found in molecular structure %READC-ERR: atom 110 LYS 2HE not found in molecular structure %READC-ERR: atom 110 LYS 3HE not found in molecular structure %READC-ERR: atom 110 LYS 1HZ not found in molecular structure %READC-ERR: atom 110 LYS 2HZ not found in molecular structure %READC-ERR: atom 110 LYS 3HZ not found in molecular structure %READC-ERR: atom 111 MET H not found in molecular structure %READC-ERR: atom 111 MET 2HB not found in molecular structure %READC-ERR: atom 111 MET 3HB not found in molecular structure %READC-ERR: atom 111 MET 2HG not found in molecular structure %READC-ERR: atom 111 MET 3HG not found in molecular structure %READC-ERR: atom 111 MET 1HE not found in molecular structure %READC-ERR: atom 111 MET 2HE not found in molecular structure %READC-ERR: atom 111 MET 3HE not found in molecular structure %READC-ERR: atom 112 ALA H not found in molecular structure %READC-ERR: atom 112 ALA 1HB not found in molecular structure %READC-ERR: atom 112 ALA 2HB not found in molecular structure %READC-ERR: atom 112 ALA 3HB not found in molecular structure %READC-ERR: atom 113 VAL H not found in molecular structure %READC-ERR: atom 113 VAL 1HG1 not found in molecular structure %READC-ERR: atom 113 VAL 2HG1 not found in molecular structure %READC-ERR: atom 113 VAL 3HG1 not found in molecular structure %READC-ERR: atom 113 VAL 1HG2 not found in molecular structure %READC-ERR: atom 113 VAL 2HG2 not found in molecular structure %READC-ERR: atom 113 VAL 3HG2 not found in molecular structure %READC-ERR: atom 114 LYS H not found in molecular structure %READC-ERR: atom 114 LYS 2HB not found in molecular structure %READC-ERR: atom 114 LYS 3HB not found in molecular structure %READC-ERR: atom 114 LYS 2HG not found in molecular structure %READC-ERR: atom 114 LYS 3HG not found in molecular structure %READC-ERR: atom 114 LYS 2HD not found in molecular structure %READC-ERR: atom 114 LYS 3HD not found in molecular structure %READC-ERR: atom 114 LYS 2HE not found in molecular structure %READC-ERR: atom 114 LYS 3HE not found in molecular structure %READC-ERR: atom 114 LYS 1HZ not found in molecular structure %READC-ERR: atom 114 LYS 2HZ not found in molecular structure %READC-ERR: atom 114 LYS 3HZ not found in molecular structure %READC-ERR: atom 115 THR H not found in molecular structure %READC-ERR: atom 115 THR 1HG2 not found in molecular structure %READC-ERR: atom 115 THR 2HG2 not found in molecular structure %READC-ERR: atom 115 THR 3HG2 not found in molecular structure %READC-ERR: atom 116 TYR H not found in molecular structure %READC-ERR: atom 116 TYR 2HB not found in molecular structure %READC-ERR: atom 116 TYR 3HB not found in molecular structure %READC-ERR: atom 117 MET H not found in molecular structure %READC-ERR: atom 117 MET 2HB not found in molecular structure %READC-ERR: atom 117 MET 3HB not found in molecular structure %READC-ERR: atom 117 MET 2HG not found in molecular structure %READC-ERR: atom 117 MET 3HG not found in molecular structure %READC-ERR: atom 117 MET 1HE not found in molecular structure %READC-ERR: atom 117 MET 2HE not found in molecular structure %READC-ERR: atom 117 MET 3HE not found in molecular structure %READC-ERR: atom 118 TRP H not found in molecular structure %READC-ERR: atom 118 TRP 2HB not found in molecular structure %READC-ERR: atom 118 TRP 3HB not found in molecular structure %READC-ERR: atom 119 ILE H 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 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 ASN H not found in molecular structure %READC-ERR: atom 120 ASN 2HB not found in molecular structure %READC-ERR: atom 120 ASN 3HB not found in molecular structure %READC-ERR: atom 120 ASN 1HD2 not found in molecular structure %READC-ERR: atom 120 ASN 2HD2 not found in molecular structure %READC-ERR: atom 121 LYS H 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 2HG not found in molecular structure %READC-ERR: atom 121 LYS 3HG 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 2HE not found in molecular structure %READC-ERR: atom 121 LYS 3HE 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 122 ALA H not found in molecular structure %READC-ERR: atom 122 ALA 1HB not found in molecular structure %READC-ERR: atom 122 ALA 2HB not found in molecular structure %READC-ERR: atom 122 ALA 3HB not found in molecular structure %READC-ERR: atom 123 ASP H not found in molecular structure %READC-ERR: atom 123 ASP 2HB not found in molecular structure %READC-ERR: atom 123 ASP 3HB not found in molecular structure %READC-ERR: atom 124 PRO 2HB not found in molecular structure %READC-ERR: atom 124 PRO 3HB not found in molecular structure %READC-ERR: atom 124 PRO 2HG not found in molecular structure %READC-ERR: atom 124 PRO 3HG not found in molecular structure %READC-ERR: atom 124 PRO 2HD not found in molecular structure %READC-ERR: atom 124 PRO 3HD not found in molecular structure %READC-ERR: atom 125 ASP H not found in molecular structure %READC-ERR: atom 125 ASP 2HB not found in molecular structure %READC-ERR: atom 125 ASP 3HB not found in molecular structure %READC-ERR: atom 126 MET H not found in molecular structure %READC-ERR: atom 126 MET 2HB not found in molecular structure %READC-ERR: atom 126 MET 3HB not found in molecular structure %READC-ERR: atom 126 MET 2HG not found in molecular structure %READC-ERR: atom 126 MET 3HG not found in molecular structure %READC-ERR: atom 126 MET 1HE not found in molecular structure %READC-ERR: atom 126 MET 2HE not found in molecular structure %READC-ERR: atom 126 MET 3HE not found in molecular structure %READC-ERR: atom 127 PHE H not found in molecular structure %READC-ERR: atom 127 PHE 2HB not found in molecular structure %READC-ERR: atom 127 PHE 3HB not found in molecular structure %READC-ERR: atom 128 GLY H not found in molecular structure %READC-ERR: atom 128 GLY 2HA not found in molecular structure %READC-ERR: atom 128 GLY 3HA not found in molecular structure %READC-ERR: atom 129 GLU H not found in molecular structure %READC-ERR: atom 129 GLU 2HB not found in molecular structure %READC-ERR: atom 129 GLU 3HB not found in molecular structure %READC-ERR: atom 129 GLU 2HG not found in molecular structure %READC-ERR: atom 129 GLU 3HG not found in molecular structure %READC-ERR: atom 130 TRP H not found in molecular structure %READC-ERR: atom 130 TRP 2HB not found in molecular structure %READC-ERR: atom 130 TRP 3HB not found in molecular structure %READC-ERR: atom 131 ASN H not found in molecular structure %READC-ERR: atom 131 ASN 2HB not found in molecular structure %READC-ERR: atom 131 ASN 3HB not found in molecular structure %READC-ERR: atom 131 ASN 1HD2 not found in molecular structure %READC-ERR: atom 131 ASN 2HD2 not found in molecular structure %READC-ERR: atom 132 PHE H not found in molecular structure %READC-ERR: atom 132 PHE 2HB not found in molecular structure %READC-ERR: atom 132 PHE 3HB not found in molecular structure %READC-ERR: atom 133 GLU H not found in molecular structure %READC-ERR: atom 133 GLU 2HB not found in molecular structure %READC-ERR: atom 133 GLU 3HB not found in molecular structure %READC-ERR: atom 133 GLU 2HG not found in molecular structure %READC-ERR: atom 133 GLU 3HG not found in molecular structure %READC-ERR: atom 134 GLU H not found in molecular structure %READC-ERR: atom 134 GLU 2HB not found in molecular structure %READC-ERR: atom 134 GLU 3HB not found in molecular structure %READC-ERR: atom 134 GLU 2HG not found in molecular structure %READC-ERR: atom 134 GLU 3HG not found in molecular structure %READC-ERR: atom 135 TRP H not found in molecular structure %READC-ERR: atom 135 TRP 2HB not found in molecular structure %READC-ERR: atom 135 TRP 3HB not found in molecular structure %READC-ERR: atom 136 LYS H not found in molecular structure %READC-ERR: atom 136 LYS 2HB not found in molecular structure %READC-ERR: atom 136 LYS 3HB not found in molecular structure %READC-ERR: atom 136 LYS 2HG not found in molecular structure %READC-ERR: atom 136 LYS 3HG not found in molecular structure %READC-ERR: atom 136 LYS 2HD not found in molecular structure %READC-ERR: atom 136 LYS 3HD not found in molecular structure %READC-ERR: atom 136 LYS 2HE not found in molecular structure %READC-ERR: atom 136 LYS 3HE not found in molecular structure %READC-ERR: atom 136 LYS 1HZ not found in molecular structure %READC-ERR: atom 136 LYS 2HZ not found in molecular structure %READC-ERR: atom 136 LYS 3HZ not found in molecular structure %READC-ERR: atom 137 ARG H not found in molecular structure %READC-ERR: atom 137 ARG 2HB not found in molecular structure %READC-ERR: atom 137 ARG 3HB not found in molecular structure %READC-ERR: atom 137 ARG 2HG not found in molecular structure %READC-ERR: atom 137 ARG 3HG not found in molecular structure %READC-ERR: atom 137 ARG 2HD not found in molecular structure %READC-ERR: atom 137 ARG 3HD not found in molecular structure %READC-ERR: atom 137 ARG 1HH1 not found in molecular structure %READC-ERR: atom 137 ARG 2HH1 not found in molecular structure %READC-ERR: atom 137 ARG 1HH2 not found in molecular structure %READC-ERR: atom 137 ARG 2HH2 not found in molecular structure %READC-ERR: atom 138 LEU H not found in molecular structure %READC-ERR: atom 138 LEU 2HB not found in molecular structure %READC-ERR: atom 138 LEU 3HB not found in molecular structure %READC-ERR: atom 138 LEU 1HD1 not found in molecular structure %READC-ERR: atom 138 LEU 2HD1 not found in molecular structure %READC-ERR: atom 138 LEU 3HD1 not found in molecular structure %READC-ERR: atom 138 LEU 1HD2 not found in molecular structure %READC-ERR: atom 138 LEU 2HD2 not found in molecular structure %READC-ERR: atom 138 LEU 3HD2 not found in molecular structure %READC-ERR: atom 139 HIS H not found in molecular structure %READC-ERR: atom 139 HIS 2HB not found in molecular structure %READC-ERR: atom 139 HIS 3HB not found in molecular structure %READC-ERR: atom 140 LYS H not found in molecular structure %READC-ERR: atom 140 LYS 2HB not found in molecular structure %READC-ERR: atom 140 LYS 3HB not found in molecular structure %READC-ERR: atom 140 LYS 2HG not found in molecular structure %READC-ERR: atom 140 LYS 3HG not found in molecular structure %READC-ERR: atom 140 LYS 2HD not found in molecular structure %READC-ERR: atom 140 LYS 3HD not found in molecular structure %READC-ERR: atom 140 LYS 2HE not found in molecular structure %READC-ERR: atom 140 LYS 3HE not found in molecular structure %READC-ERR: atom 140 LYS 1HZ not found in molecular structure %READC-ERR: atom 140 LYS 2HZ not found in molecular structure %READC-ERR: atom 140 LYS 3HZ not found in molecular structure %READC-ERR: atom 141 LYS H not found in molecular structure %READC-ERR: atom 141 LYS 2HB not found in molecular structure %READC-ERR: atom 141 LYS 3HB not found in molecular structure %READC-ERR: atom 141 LYS 2HG not found in molecular structure %READC-ERR: atom 141 LYS 3HG not found in molecular structure %READC-ERR: atom 141 LYS 2HD not found in molecular structure %READC-ERR: atom 141 LYS 3HD not found in molecular structure %READC-ERR: atom 141 LYS 2HE not found in molecular structure %READC-ERR: atom 141 LYS 3HE not found in molecular structure %READC-ERR: atom 141 LYS 1HZ not found in molecular structure %READC-ERR: atom 141 LYS 2HZ not found in molecular structure %READC-ERR: atom 141 LYS 3HZ not found in molecular structure %READC-ERR: atom 142 LYS H not found in molecular structure %READC-ERR: atom 142 LYS 2HB not found in molecular structure %READC-ERR: atom 142 LYS 3HB not found in molecular structure %READC-ERR: atom 142 LYS 2HG not found in molecular structure %READC-ERR: atom 142 LYS 3HG not found in molecular structure %READC-ERR: atom 142 LYS 2HD not found in molecular structure %READC-ERR: atom 142 LYS 3HD not found in molecular structure %READC-ERR: atom 142 LYS 2HE not found in molecular structure %READC-ERR: atom 142 LYS 3HE not found in molecular structure %READC-ERR: atom 142 LYS 1HZ not found in molecular structure %READC-ERR: atom 142 LYS 2HZ not found in molecular structure %READC-ERR: atom 142 LYS 3HZ not found in molecular structure %READC-ERR: atom 143 PHE H not found in molecular structure %READC-ERR: atom 143 PHE 2HB not found in molecular structure %READC-ERR: atom 143 PHE 3HB not found in molecular structure %READC-ERR: atom 144 ILE H not found in molecular structure %READC-ERR: atom 144 ILE 1HG2 not found in molecular structure %READC-ERR: atom 144 ILE 2HG2 not found in molecular structure %READC-ERR: atom 144 ILE 3HG2 not found in molecular structure %READC-ERR: atom 144 ILE 2HG1 not found in molecular structure %READC-ERR: atom 144 ILE 3HG1 not found in molecular structure %READC-ERR: atom 144 ILE 1HD1 not found in molecular structure %READC-ERR: atom 144 ILE 2HD1 not found in molecular structure %READC-ERR: atom 144 ILE 3HD1 not found in molecular structure %READC-ERR: atom 145 GLU H not found in molecular structure %READC-ERR: atom 145 GLU 2HB not found in molecular structure %READC-ERR: atom 145 GLU 3HB not found in molecular structure %READC-ERR: atom 145 GLU 2HG not found in molecular structure %READC-ERR: atom 145 GLU 3HG not found in molecular structure %READC-ERR: atom 146 THR H not found in molecular structure %READC-ERR: atom 146 THR 1HG2 not found in molecular structure %READC-ERR: atom 146 THR 2HG2 not found in molecular structure %READC-ERR: atom 146 THR 3HG2 not found in molecular structure %READC-ERR: atom 147 PHE H not found in molecular structure %READC-ERR: atom 147 PHE 2HB not found in molecular structure %READC-ERR: atom 147 PHE 3HB not found in molecular structure %READC-ERR: atom 148 LYS H not found in molecular structure %READC-ERR: atom 148 LYS 2HB not found in molecular structure %READC-ERR: atom 148 LYS 3HB not found in molecular structure %READC-ERR: atom 148 LYS 2HG not found in molecular structure %READC-ERR: atom 148 LYS 3HG not found in molecular structure %READC-ERR: atom 148 LYS 2HD not found in molecular structure %READC-ERR: atom 148 LYS 3HD not found in molecular structure %READC-ERR: atom 148 LYS 2HE not found in molecular structure %READC-ERR: atom 148 LYS 3HE not found in molecular structure %READC-ERR: atom 148 LYS 1HZ not found in molecular structure %READC-ERR: atom 148 LYS 2HZ not found in molecular structure %READC-ERR: atom 148 LYS 3HZ not found in molecular structure %READC-ERR: atom 149 LYS H not found in molecular structure %READC-ERR: atom 149 LYS 2HB not found in molecular structure %READC-ERR: atom 149 LYS 3HB not found in molecular structure %READC-ERR: atom 149 LYS 2HG not found in molecular structure %READC-ERR: atom 149 LYS 3HG not found in molecular structure %READC-ERR: atom 149 LYS 2HD not found in molecular structure %READC-ERR: atom 149 LYS 3HD not found in molecular structure %READC-ERR: atom 149 LYS 2HE not found in molecular structure %READC-ERR: atom 149 LYS 3HE not found in molecular structure %READC-ERR: atom 149 LYS 1HZ not found in molecular structure %READC-ERR: atom 149 LYS 2HZ not found in molecular structure %READC-ERR: atom 149 LYS 3HZ not found in molecular structure %READC-ERR: atom 150 ILE H not found in molecular structure %READC-ERR: atom 150 ILE 1HG2 not found in molecular structure %READC-ERR: atom 150 ILE 2HG2 not found in molecular structure %READC-ERR: atom 150 ILE 3HG2 not found in molecular structure %READC-ERR: atom 150 ILE 2HG1 not found in molecular structure %READC-ERR: atom 150 ILE 3HG1 not found in molecular structure %READC-ERR: atom 150 ILE 1HD1 not found in molecular structure %READC-ERR: atom 150 ILE 2HD1 not found in molecular structure %READC-ERR: atom 150 ILE 3HD1 not found in molecular structure %READC-ERR: atom 151 MET H not found in molecular structure %READC-ERR: atom 151 MET 2HB not found in molecular structure %READC-ERR: atom 151 MET 3HB not found in molecular structure %READC-ERR: atom 151 MET 2HG not found in molecular structure %READC-ERR: atom 151 MET 3HG not found in molecular structure %READC-ERR: atom 151 MET 1HE not found in molecular structure %READC-ERR: atom 151 MET 2HE not found in molecular structure %READC-ERR: atom 151 MET 3HE not found in molecular structure %READC-ERR: atom 152 GLU H not found in molecular structure %READC-ERR: atom 152 GLU 2HB not found in molecular structure %READC-ERR: atom 152 GLU 3HB not found in molecular structure %READC-ERR: atom 152 GLU 2HG not found in molecular structure %READC-ERR: atom 152 GLU 3HG not found in molecular structure %READC-ERR: atom 153 CYS H not found in molecular structure %READC-ERR: atom 153 CYS 2HB not found in molecular structure %READC-ERR: atom 153 CYS 3HB not found in molecular structure %READC-ERR: atom 154 LYS H not found in molecular structure %READC-ERR: atom 154 LYS 2HB not found in molecular structure %READC-ERR: atom 154 LYS 3HB not found in molecular structure %READC-ERR: atom 154 LYS 2HG not found in molecular structure %READC-ERR: atom 154 LYS 3HG not found in molecular structure %READC-ERR: atom 154 LYS 2HD not found in molecular structure %READC-ERR: atom 154 LYS 3HD not found in molecular structure %READC-ERR: atom 154 LYS 2HE not found in molecular structure %READC-ERR: atom 154 LYS 3HE not found in molecular structure %READC-ERR: atom 154 LYS 1HZ not found in molecular structure %READC-ERR: atom 154 LYS 2HZ not found in molecular structure %READC-ERR: atom 154 LYS 3HZ not found in molecular structure %READC-ERR: atom 155 LYS H not found in molecular structure %READC-ERR: atom 155 LYS 2HB not found in molecular structure %READC-ERR: atom 155 LYS 3HB not found in molecular structure %READC-ERR: atom 155 LYS 2HG not found in molecular structure %READC-ERR: atom 155 LYS 3HG not found in molecular structure %READC-ERR: atom 155 LYS 2HD not found in molecular structure %READC-ERR: atom 155 LYS 3HD not found in molecular structure %READC-ERR: atom 155 LYS 2HE not found in molecular structure %READC-ERR: atom 155 LYS 3HE not found in molecular structure %READC-ERR: atom 155 LYS 1HZ not found in molecular structure %READC-ERR: atom 155 LYS 2HZ not found in molecular structure %READC-ERR: atom 155 LYS 3HZ not found in molecular structure %READC-ERR: atom 156 LYS H not found in molecular structure %READC-ERR: atom 156 LYS 2HB not found in molecular structure %READC-ERR: atom 156 LYS 3HB not found in molecular structure %READC-ERR: atom 156 LYS 2HG not found in molecular structure %READC-ERR: atom 156 LYS 3HG not found in molecular structure %READC-ERR: atom 156 LYS 2HD not found in molecular structure %READC-ERR: atom 156 LYS 3HD not found in molecular structure %READC-ERR: atom 156 LYS 2HE not found in molecular structure %READC-ERR: atom 156 LYS 3HE not found in molecular structure %READC-ERR: atom 156 LYS 1HZ not found in molecular structure %READC-ERR: atom 156 LYS 2HZ not found in molecular structure %READC-ERR: atom 156 LYS 3HZ not found in molecular structure %READC-ERR: atom 157 PRO 2HB not found in molecular structure %READC-ERR: atom 157 PRO 3HB not found in molecular structure %READC-ERR: atom 157 PRO 2HG not found in molecular structure %READC-ERR: atom 157 PRO 3HG not found in molecular structure %READC-ERR: atom 157 PRO 2HD not found in molecular structure %READC-ERR: atom 157 PRO 3HD not found in molecular structure %READC-ERR: atom 158 GLN H not found in molecular structure %READC-ERR: atom 158 GLN 2HB not found in molecular structure %READC-ERR: atom 158 GLN 3HB not found in molecular structure %READC-ERR: atom 158 GLN 2HG not found in molecular structure %READC-ERR: atom 158 GLN 3HG not found in molecular structure %READC-ERR: atom 158 GLN 1HE2 not found in molecular structure %READC-ERR: atom 158 GLN 2HE2 not found in molecular structure %READC-ERR: atom 159 GLY H not found in molecular structure %READC-ERR: atom 159 GLY 2HA not found in molecular structure %READC-ERR: atom 159 GLY 3HA not found in molecular structure %READC-ERR: atom 160 GLN H not found in molecular structure %READC-ERR: atom 160 GLN 2HB not found in molecular structure %READC-ERR: atom 160 GLN 3HB not found in molecular structure %READC-ERR: atom 160 GLN 2HG not found in molecular structure %READC-ERR: atom 160 GLN 3HG not found in molecular structure %READC-ERR: atom 160 GLN 1HE2 not found in molecular structure %READC-ERR: atom 160 GLN 2HE2 not found in molecular structure %READC-ERR: atom 161 GLY H not found in molecular structure %READC-ERR: atom 161 GLY 2HA not found in molecular structure %READC-ERR: atom 161 GLY 3HA not found in molecular structure %READC-ERR: atom 162 ASN H not found in molecular structure %READC-ERR: atom 162 ASN 2HB not found in molecular structure %READC-ERR: atom 162 ASN 3HB not found in molecular structure %READC-ERR: atom 162 ASN 1HD2 not found in molecular structure %READC-ERR: atom 162 ASN 2HD2 not found in molecular structure %READC-ERR: atom 163 ASP H not found in molecular structure %READC-ERR: atom 163 ASP 2HB not found in molecular structure %READC-ERR: atom 163 ASP 3HB not found in molecular structure %READC-ERR: atom 164 ASP H not found in molecular structure %READC-ERR: atom 164 ASP 2HB not found in molecular structure %READC-ERR: atom 164 ASP 3HB not found in molecular structure %READC-ERR: atom 165 ILE H not found in molecular structure %READC-ERR: atom 165 ILE 1HG2 not found in molecular structure %READC-ERR: atom 165 ILE 2HG2 not found in molecular structure %READC-ERR: atom 165 ILE 3HG2 not found in molecular structure %READC-ERR: atom 165 ILE 2HG1 not found in molecular structure %READC-ERR: atom 165 ILE 3HG1 not found in molecular structure %READC-ERR: atom 165 ILE 1HD1 not found in molecular structure %READC-ERR: atom 165 ILE 2HD1 not found in molecular structure %READC-ERR: atom 165 ILE 3HD1 not found in molecular structure %READC-ERR: atom 166 SER H not found in molecular structure %READC-ERR: atom 166 SER 2HB not found in molecular structure %READC-ERR: atom 166 SER 3HB not found in molecular structure %READC-ERR: atom 167 HIS H not found in molecular structure %READC-ERR: atom 167 HIS 2HB not found in molecular structure %READC-ERR: atom 167 HIS 3HB not found in molecular structure %READC-ERR: atom 168 VAL H not found in molecular structure %READC-ERR: atom 168 VAL 1HG1 not found in molecular structure %READC-ERR: atom 168 VAL 2HG1 not found in molecular structure %READC-ERR: atom 168 VAL 3HG1 not found in molecular structure %READC-ERR: atom 168 VAL 1HG2 not found in molecular structure %READC-ERR: atom 168 VAL 2HG2 not found in molecular structure %READC-ERR: atom 168 VAL 3HG2 not found in molecular structure %READC-ERR: atom 169 LEU H not found in molecular structure %READC-ERR: atom 169 LEU 2HB not found in molecular structure %READC-ERR: atom 169 LEU 3HB not found in molecular structure %READC-ERR: atom 169 LEU 1HD1 not found in molecular structure %READC-ERR: atom 169 LEU 2HD1 not found in molecular structure %READC-ERR: atom 169 LEU 3HD1 not found in molecular structure %READC-ERR: atom 169 LEU 1HD2 not found in molecular structure %READC-ERR: atom 169 LEU 2HD2 not found in molecular structure %READC-ERR: atom 169 LEU 3HD2 not found in molecular structure %READC-ERR: atom 170 ARG H not found in molecular structure %READC-ERR: atom 170 ARG 2HB not found in molecular structure %READC-ERR: atom 170 ARG 3HB not found in molecular structure %READC-ERR: atom 170 ARG 2HG not found in molecular structure %READC-ERR: atom 170 ARG 3HG not found in molecular structure %READC-ERR: atom 170 ARG 2HD not found in molecular structure %READC-ERR: atom 170 ARG 3HD not found in molecular structure %READC-ERR: atom 170 ARG 1HH1 not found in molecular structure %READC-ERR: atom 170 ARG 2HH1 not found in molecular structure %READC-ERR: atom 170 ARG 1HH2 not found in molecular structure %READC-ERR: atom 170 ARG 2HH2 not found in molecular structure %READC-ERR: atom 171 GLU H not found in molecular structure %READC-ERR: atom 171 GLU 2HB not found in molecular structure %READC-ERR: atom 171 GLU 3HB not found in molecular structure %READC-ERR: atom 171 GLU 2HG not found in molecular structure %READC-ERR: atom 171 GLU 3HG not found in molecular structure %READC-ERR: atom 172 ASP H not found in molecular structure %READC-ERR: atom 172 ASP 2HB not found in molecular structure %READC-ERR: atom 172 ASP 3HB not found in molecular structure %READC-ERR: atom 173 GLN H not found in molecular structure %READC-ERR: atom 173 GLN 2HB not found in molecular structure %READC-ERR: atom 173 GLN 3HB not found in molecular structure %READC-ERR: atom 173 GLN 2HG not found in molecular structure %READC-ERR: atom 173 GLN 3HG not found in molecular structure %READC-ERR: atom 173 GLN 1HE2 not found in molecular structure %READC-ERR: atom 173 GLN 2HE2 not found in molecular structure %READC-ERR: atom 173 GLN 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 ( $log_level = verbose ) then CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end CNSsolve> end if CNSsolve> CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 2794 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 1047 atoms have been selected out of 2794 CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 1383 atoms have been selected out of 2794 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 1383 atoms have been selected out of 2794 SHOW: sum over selected elements = 1383.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 1383.00 (real) CNSsolve> CNSsolve> !evaluate ($tobuild=0) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 1411 atoms have been selected out of 2794 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 1383 atoms have been selected out of 2794 SHOW: sum over selected elements = 1383.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 1383.00 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 173 atoms have been selected out of 2794 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 45.330000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 45.3300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 31.752500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 31.7525 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 0.403750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.403750 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 10.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 47.531143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.5311 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 31.615786 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 31.6158 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -3.480357 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.48036 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 28.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 41.894286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 41.8943 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 28.866143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 28.8661 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -5.182000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.18200 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 46.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 46.196357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.1964 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 24.857000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.8570 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -5.963357 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.96336 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 64.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 40.884357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.8844 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 25.621786 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.6218 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -9.470000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.47000 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 82.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 42.390714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.3907 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 21.017714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.0177 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -11.418143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.4181 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 100.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 40.935357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.9354 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 22.780357 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.7804 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -17.034857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.0349 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 118.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 39.647000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.6470 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 17.656500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.6565 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -15.326700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.3267 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 137.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 39.188900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.1889 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 15.141400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.1414 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -20.319600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.3196 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 152.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 34.707125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.7071 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 13.903750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.9038 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -19.437250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.4373 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 163.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 34.974000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.9740 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 10.455750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.4558 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -21.516500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.5165 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 174.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 30.432875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.4329 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 9.566125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.56613 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -23.191500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.1915 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 185.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 32.656667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.6567 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 5.710333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.71033 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -22.829667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.8297 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 197.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 30.463000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.4630 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 4.902000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.90200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -18.381875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.3819 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 208.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 32.486400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.4864 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 0.723700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.723700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -18.032900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.0329 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 227.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 27.286000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.2860 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 0.628200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.628200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -16.630900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.6309 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 26.893800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.8938 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -3.459600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.45960 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -15.157700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.1577 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 263.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 23.207214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.2072 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -2.378286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.37829 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -18.215357 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.2154 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 281.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 19.354111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.3541 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -4.074444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.07444 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -14.425889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.4259 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 295.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 16.840444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.8404 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -7.233889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.23389 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -16.919778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.9198 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 311.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 11.454235 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.4542 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -9.100941 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.10094 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -13.784412 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.7844 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 331.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 13.014000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.0140 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -12.314778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.3148 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -16.278667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.2787 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 347.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = 8.850556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.85056 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -13.573222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.5732 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -18.275667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.2757 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 368.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 10.855750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.8558 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -17.336250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.3363 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -18.413000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.4130 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 375.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 12.028875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.0289 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -16.402375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.4024 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -21.910000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.9100 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 386.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 15.071706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.0717 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -14.656000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.6560 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -21.659824 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.6598 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 406.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 13.881900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.8819 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -17.471600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.4716 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -14.746500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.7465 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 423.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 17.327111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.3271 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -20.928000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.9280 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -15.734444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.7344 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 435.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 20.714500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.7145 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -19.566625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.5666 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -15.717125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.7171 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 449.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 21.338000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.3380 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -23.255444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.2554 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -18.510556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.5106 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 461.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 19.053111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.0531 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -20.466444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.4664 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -21.340556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.3406 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 477.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 21.469200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.4692 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -16.961200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.9612 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -20.010700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.0107 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 496.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 25.436889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.4369 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -19.582111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.5821 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -20.006889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.0069 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 510.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 23.789000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.7890 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -20.730111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.7301 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -24.525000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.5250 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 526.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 21.702333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.7023 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -16.099333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.0993 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -24.915667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.9157 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 543.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 25.453600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.4536 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -14.952000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.9520 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -23.676000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.6760 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 562.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 29.078111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.0781 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -17.189778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.1898 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -23.055111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.0551 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 574.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 29.803385 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.8034 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -16.912231 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.9122 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -18.080154 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.0802 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 598.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 24.823900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.8239 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -16.352700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.3527 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -16.080900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.0809 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 612.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 24.285125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.2851 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -12.589000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.5890 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -14.665375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.6654 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 626.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 24.644500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.6445 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -12.430000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.4300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -9.424500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.42450 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 641.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 19.970700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.9707 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -13.920200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.9202 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -10.516900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.5169 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 660.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 18.185667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.1857 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -10.944778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.9448 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -7.326222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.32622 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 676.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 14.666750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.6668 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -12.293750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.2938 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -5.782000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.78200 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 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 $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = 12.331333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.3313 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -9.002833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.00283 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -7.298333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.29833 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 697.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 8.657000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.65700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -7.592800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.59280 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -6.910000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.91000 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 711.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 7.312200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.31220 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -5.415300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.41530 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -11.660900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.6609 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 730.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 5.286875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.28688 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -3.259125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.25913 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -9.224250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.22425 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 744.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 2.251500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.25150 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -2.574000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.57400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -12.233250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.2333 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 751.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 3.806529 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.80653 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -3.917059 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.91706 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -15.323000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.3230 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 771.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.438500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.438500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -9.037800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.03780 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -13.801500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.8015 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 788.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 3.262538 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.26254 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -13.905308 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.9053 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -14.257692 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.2577 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 812.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -1.758471 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.75847 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -12.481706 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.4817 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -18.046235 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.0462 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 832.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -0.983231 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.983231 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -17.208692 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.2087 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -16.222077 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.2221 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 856.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.070500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.705000E-01 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -21.531900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.5319 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -20.913900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.9139 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 875.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -4.666100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.66610 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -22.317400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.3174 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -20.212300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.2123 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 897.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -4.700750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.70075 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -20.900250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.9003 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -25.385500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.3855 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 904.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -4.245154 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.24515 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -18.033308 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.0333 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -30.360923 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.3609 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 928.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.929100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.929100 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -15.955000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.9550 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -26.760000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.7600 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 947.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = 2.887278 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.88728 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -18.238000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.2380 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -27.517556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.5176 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 968.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 2.696000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.69600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -16.540000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.5400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -21.645375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.6454 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 982.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 2.771750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.77175 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -12.241750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.2418 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -21.616250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.6163 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 993.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 4.486500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.48650 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -9.456000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.45600 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -18.898200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.8982 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1012.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 1.059444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.05944 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -6.548444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.54844 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -19.317889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.3179 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1028.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 0.886000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.886000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -3.242750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.24275 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -17.709625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.7096 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1042.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -2.022500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.02250 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -3.599500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.59950 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -13.970375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.9704 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1053.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -4.799900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.79990 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 0.180300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.180300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -13.226700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.2267 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1068.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -4.846600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.84660 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -2.039400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.03940 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -9.020500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.02050 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1090.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -0.536000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.536000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -5.098250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.09825 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -10.182000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.1820 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1097.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 1.558100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.55810 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -7.455000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.45500 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -8.116700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.11670 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1112.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 5.044556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.04456 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.231222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.23122 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -11.452333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.4523 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1128.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 6.039000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.03900 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -11.434571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.4346 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -7.420000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.42000 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1146.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 10.535000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.5350 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -12.989500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.9895 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -10.173000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.1730 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1153.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 14.094300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.0943 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -13.863300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.8633 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -10.532400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.5324 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1175.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 16.350889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.3509 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.402778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.40278 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -11.407556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.4076 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1191.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 19.070700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.0707 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -10.722300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.7223 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -14.463800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.4638 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1210.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 22.144333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.1443 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -7.234556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.23456 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -11.522667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.5227 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1227.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 25.514750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.5148 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -7.931000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.93100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -13.887250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.8873 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1234.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 24.523111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.5231 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -7.585667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.58567 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -17.324667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.3247 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1250.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 27.809100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.8091 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -7.206600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.20660 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -20.142700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.1427 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1264.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 26.282125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.2821 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -3.431500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.43150 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -22.611125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.6111 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1275.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 27.571778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.5718 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -6.532444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.53244 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -25.761889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.7619 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1287.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 24.942900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.9429 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -9.165700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.16570 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -22.877900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.8779 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1302.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 21.284000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.2840 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -4.512800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.51280 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -22.969200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.9692 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1321.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 22.796400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.7964 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -3.948400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.94840 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -27.305500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.3055 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1336.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 21.676222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.6762 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.539667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.53967 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -27.060333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.0603 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1350.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 18.811800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.8118 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -9.245600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.24560 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -24.438100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.4381 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1369.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 16.162000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.1620 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -5.478778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.47878 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -27.596000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.5960 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1381.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = 17.289833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.2898 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -8.159167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.15917 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -30.520333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.5203 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1391.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 16.794222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.7942 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -11.890444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.8904 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -28.984889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.9849 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1407.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 12.533100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.5331 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -10.801800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.8018 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -26.921300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.9213 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 12.357500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.3575 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -8.267500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.26750 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -30.807750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.8078 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1429.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 11.860111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.8601 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -11.322556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.3226 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -32.887444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.8874 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1443.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 7.174800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.17480 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -11.094300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.0943 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -30.831300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.8313 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1458.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = 7.675333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.67533 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -10.709167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.7092 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -26.397889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.3979 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1479.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 10.288100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.2881 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -3.675100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.67510 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -27.009100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.0091 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1494.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 14.732692 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.7327 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -2.507692 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.50769 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -23.131846 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.1318 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1518.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 10.329222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.3292 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -1.222556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.22256 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -21.373000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.3730 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1534.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 11.854100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.8541 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 1.732400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.73240 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -18.235100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.2351 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1548.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 10.072556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.0726 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -0.936333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.936333 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -15.215778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.2158 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1564.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 10.039000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.0390 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -1.115250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.11525 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -11.478500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.4785 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1571.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 12.009000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.0090 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -3.811800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.81180 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -9.382900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.38290 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1590.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 11.288000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.2880 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -4.224444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.22444 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -5.168556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.16856 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1606.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 17.037538 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.0375 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -6.673154 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.67315 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -3.942923 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.94292 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1630.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 11.935700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.9357 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -10.027100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.0271 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -2.388700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.38870 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1645.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 17.235778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.2358 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.621778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.62178 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -0.038444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.384444E-01 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1657.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 16.780667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.7807 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -5.529333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.52933 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 0.921667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.921667 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1671.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 12.266375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.2664 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -4.745375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.74537 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 0.710000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.710000 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1682.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 15.544300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.5443 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -1.722700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.72270 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.800200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.800200 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 14.208000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.2080 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 1.216500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.21650 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -5.091800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.09180 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1719.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 16.164778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.1648 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -1.355556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.35556 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -8.205778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.20578 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1736.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = 15.384500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.3845 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = 0.029833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.298333E-01 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -11.726667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.7267 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1746.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 15.152000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.1520 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -3.033556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.03356 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -14.104889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.1049 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1762.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 15.389200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.3892 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -2.459500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.45950 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -18.139500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.1395 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1784.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 11.159500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.1595 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -6.168100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.16810 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -18.475100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.4751 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1798.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = 12.287556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.2876 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -8.487500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.48750 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -22.049778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.0498 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1819.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 5.807000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.80700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -5.279444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.27944 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -22.261556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.2616 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1836.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = 2.293619 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.29362 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = -9.146952 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.14695 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = -26.447095 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.4471 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1860.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 3.795900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.79590 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -4.192900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.19290 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -27.651500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.6515 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1879.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -1.318333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.31833 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -5.346222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.34622 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -27.640222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.6402 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1893.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.763500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.763500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -3.906100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.90610 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -23.981100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.9811 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1915.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -4.813667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.81367 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -6.553833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.55383 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -25.368000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.3680 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1925.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -4.314556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.31456 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -10.605556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.6056 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -26.321667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.3217 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1937.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -8.030375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.03037 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -11.459375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.4594 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -24.388875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.3889 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1951.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -7.231333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.23133 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -15.231000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.2310 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -26.437444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.4374 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1963.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -3.735889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.73589 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -14.238000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.2380 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -22.667889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.6679 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1980.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -8.685529 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.68553 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -14.681588 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.6816 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -18.432529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.4325 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2000.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -5.449000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.44900 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -17.414500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.4145 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -17.152000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.1520 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2007.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -5.991500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.99150 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -19.625700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.6257 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -13.256900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.2569 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2022.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = 0.752238 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.752238 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = -21.713905 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.7139 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = -13.658143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.6581 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2046.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -3.249444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.24944 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -24.569444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.5694 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.655333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.65533 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2060.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 1.391588 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.39159 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -24.491118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.4911 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -8.139471 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.13947 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2080.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.384200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.384200 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -18.000600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.0006 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -8.663900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.66390 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2095.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -5.842300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.84230 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -20.720800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.7208 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -7.424900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.42490 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2110.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = -3.205238 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.20524 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = -20.934048 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.9340 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = -0.921810 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.921810 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2134.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.518000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.518000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -15.893600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.8936 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -3.758800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.75880 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2156.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -7.576385 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.57638 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -15.677231 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.6772 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -5.075154 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.07515 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2180.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -7.787500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.78750 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -18.010200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.0102 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -1.581800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.58180 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2199.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -2.098071 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.09807 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -16.479571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.4796 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 1.748857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.74886 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2217.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -4.191400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.19140 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -11.802600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.8026 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.772400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.772400 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2239.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -9.272900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.27290 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -13.121700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.1217 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 1.077200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.07720 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2261.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -6.244800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.24480 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -14.411700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.4117 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 6.057100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.05710 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2283.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -2.508235 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.50824 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -11.241000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.2410 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 4.880588 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.88059 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2303.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -7.692600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.69260 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -8.435400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.43540 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 2.366600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.36660 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2322.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -10.263900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.2639 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -10.685000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.6850 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 6.218100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.21810 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2337.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -7.712900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.71290 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -6.843900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.84390 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 8.837500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.83750 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2351.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -4.554176 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.55418 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -4.415118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.41512 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 5.012765 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.01276 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2371.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -12.011800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.0118 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -4.515100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.51510 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 3.798800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.79880 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2393.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -11.941800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.9418 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -2.545600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.54560 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 8.897600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.89760 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2415.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -7.076400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.07640 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.317400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.317400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 7.106100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.10610 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2434.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.440889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.44089 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 0.001778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.177778E-02 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 2.605222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.60522 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2451.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -13.562600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.5626 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 1.244200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.24420 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 4.097800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.09780 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2466.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -10.942750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.9428 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 4.717375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.71738 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 7.361375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.36138 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2477.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -7.930600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.93060 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 5.758700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.75870 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 3.814100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.81410 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2499.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -12.871700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.8717 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 5.480700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.48070 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 0.029100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.291000E-01 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2521.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -15.095200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -15.0952 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 8.793000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.79300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 3.847500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.84750 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2543.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -18.912500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.9125 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 7.033500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.03350 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 3.544000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.54400 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2557.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -18.249300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -18.2493 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 10.011200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.0112 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.307900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.307900 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2574.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -21.208750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -21.2088 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 11.373000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.3730 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -2.260500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.26050 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2581.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -20.769900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.7699 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 8.680100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.68010 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -5.355200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.35520 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2598.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -23.227000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.2270 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 9.919500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.91950 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -8.423750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.42375 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2605.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -26.928667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -26.9287 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 9.154111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.15411 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.337111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.33711 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2619.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -29.441556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -29.4416 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 10.026111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.0261 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -12.830556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.8306 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2631.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -30.170000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -30.1700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 14.403556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.4036 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -11.526000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.5260 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2643.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -34.221800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -34.2218 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 13.496700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.4967 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -14.544200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.5442 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2662.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -36.211000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -36.2110 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 16.886875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.8869 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -13.759625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.7596 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2673.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -39.651786 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -39.6518 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 15.449929 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.4499 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -15.673786 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.6738 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2691.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -42.300667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -42.3007 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 19.749111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.7491 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -13.563111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.5631 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2707.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -46.929100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -46.9291 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 20.266800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.2668 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -15.350800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.3508 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2726.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -45.376923 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -45.3769 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 24.934769 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.9348 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -13.699615 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.6996 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2750.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -51.569300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -51.5693 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 25.329100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.3291 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -15.544700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.5447 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2765.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -51.677889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -51.6779 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 28.529778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 28.5298 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -18.984889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.9849 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2777.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -55.126222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -55.1262 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 30.606556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 30.6066 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -17.908778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.9088 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 2794 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 $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 1383 atoms have been selected out of 2794 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 1383 atoms have been selected out of 2794 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 1383 atoms have been selected out of 2794 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 1383 atoms have been selected out of 2794 CNSsolve> CNSsolve> evaluate ($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: 1383 atoms have been selected out of 2794 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 1383 atoms have been selected out of 2794 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 1383 atoms have been selected out of 2794 SELRPN: 2794 atoms have been selected out of 2794 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= 4149 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 1383 exclusions and 0 interactions(1-4) %atoms " -7 -HIS -HN " and " -7 -HIS -HB1 " only 0.09 A apart %atoms " -16 -GLN -CB " and " -16 -GLN -HE22" only 0.06 A apart %atoms " -31 -VAL -HN " and " -31 -VAL -HG23" only 0.08 A apart %atoms " -54 -ARG -HA " and " -54 -ARG -HH22" only 0.07 A apart %atoms " -59 -LEU -HN " and " -59 -LEU -HB2 " only 0.03 A apart %atoms " -62 -CYS -HN " and " -62 -CYS -HB1 " only 0.07 A apart %atoms " -68 -LYS -HN " and " -68 -LYS -HZ2 " only 0.06 A apart %atoms " -74 -LYS -HE1 " and " -74 -LYS -HZ3 " only 0.10 A apart %atoms " -136 -LYS -HB2 " and " -136 -LYS -HD1 " only 0.06 A apart %atoms " -143 -PHE -HE1 " and " -143 -PHE -HZ " only 0.05 A apart %atoms " -144 -ILE -HB " and " -144 -ILE -HG22" only 0.07 A apart %atoms " -148 -LYS -HE1 " and " -148 -LYS -HE2 " only 0.07 A apart %atoms " -159 -GLY -HN " and " -159 -GLY -HA2 " only 0.05 A apart %atoms " -168 -VAL -CB " and " -168 -VAL -HG12" only 0.09 A apart %atoms " -168 -VAL -HG11" and " -168 -VAL -HG23" only 0.03 A apart NBONDS: found 159635 intra-atom interactions NBONDS: found 15 nonbonded violations %atoms " -53 -PHE -HE2 " and " -53 -PHE -HZ " only 0.09 A apart %atoms " -95 -TYR -HB2 " and " -95 -TYR -CG " only 0.09 A apart %atoms " -115 -THR -HA " and " -115 -THR -HG1 " only 0.09 A apart NBONDS: found 158952 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 145925 intra-atom interactions %atoms " -31 -VAL -HA " and " -31 -VAL -HB " only 0.02 A apart NBONDS: found 151493 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 146871 intra-atom interactions NBONDS: found 148560 intra-atom interactions NBONDS: found 148954 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =731542.448 grad(E)=575.442 E(BOND)=111825.947 E(ANGL)=344455.231 | | E(VDW )=275261.270 | ------------------------------------------------------------------------------- NBONDS: found 149695 intra-atom interactions NBONDS: found 149419 intra-atom interactions NBONDS: found 149096 intra-atom interactions NBONDS: found 149446 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =252548.715 grad(E)=329.519 E(BOND)=38109.280 E(ANGL)=86933.207 | | E(VDW )=127506.228 | ------------------------------------------------------------------------------- NBONDS: found 149399 intra-atom interactions NBONDS: found 149431 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =206583.031 grad(E)=310.049 E(BOND)=35797.507 E(ANGL)=61218.528 | | E(VDW )=109566.996 | ------------------------------------------------------------------------------- NBONDS: found 149438 intra-atom interactions NBONDS: found 149408 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =201265.467 grad(E)=306.390 E(BOND)=34751.908 E(ANGL)=58234.910 | | E(VDW )=108278.650 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0006 ----------------------- | Etotal =200987.396 grad(E)=306.341 E(BOND)=34867.347 E(ANGL)=58208.137 | | E(VDW )=107911.912 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 1383 atoms have been selected out of 2794 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 1383 atoms have been selected out of 2794 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 1383 atoms have been selected out of 2794 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)=828832.211 E(kin)=1260.215 temperature=305.697 | | Etotal =827571.995 grad(E)=555.316 E(BOND)=34867.347 E(ANGL)=58208.137 | | E(IMPR)=734496.511 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=540540.891 E(kin)=81598.726 temperature=19793.852 | | Etotal =458942.165 grad(E)=336.457 E(BOND)=57710.116 E(ANGL)=168913.018 | | E(IMPR)=232319.031 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.78606 -5.09552 -13.12426 velocity [A/ps] : -0.69064 -0.24794 0.77269 ang. mom. [amu A/ps] :-294402.71047 444025.30120 187173.49877 kin. ener. [Kcal/mol] : 37.53340 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 4149 NBONDS: found 148283 intra-atom interactions NBONDS: found 148163 intra-atom interactions NBONDS: found 148519 intra-atom interactions NBONDS: found 148928 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =459994.125 grad(E)=337.583 E(BOND)=48415.053 E(ANGL)=110737.448 | | E(IMPR)=226595.756 E(VDW )=74245.868 | ------------------------------------------------------------------------------- NBONDS: found 148930 intra-atom interactions NBONDS: found 148980 intra-atom interactions NBONDS: found 148870 intra-atom interactions NBONDS: found 148848 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =307365.175 grad(E)=263.029 E(BOND)=33156.573 E(ANGL)=61414.301 | | E(IMPR)=135004.943 E(VDW )=77789.359 | ------------------------------------------------------------------------------- NBONDS: found 148877 intra-atom interactions NBONDS: found 148946 intra-atom interactions NBONDS: found 149040 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =237415.316 grad(E)=256.563 E(BOND)=31949.876 E(ANGL)=38293.676 | | E(IMPR)=95782.151 E(VDW )=71389.613 | ------------------------------------------------------------------------------- NBONDS: found 148933 intra-atom interactions NBONDS: found 148938 intra-atom interactions --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =205819.607 grad(E)=252.486 E(BOND)=31618.428 E(ANGL)=30532.000 | | E(IMPR)=75427.331 E(VDW )=68241.847 | ------------------------------------------------------------------------------- NBONDS: found 148880 intra-atom interactions NBONDS: found 148941 intra-atom interactions NBONDS: found 148916 intra-atom interactions --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =189867.946 grad(E)=244.988 E(BOND)=30281.669 E(ANGL)=24176.605 | | E(IMPR)=68157.929 E(VDW )=67251.743 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 1383 atoms have been selected out of 2794 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 1383 atoms have been selected out of 2794 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 1383 atoms have been selected out of 2794 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)=191081.352 E(kin)=1213.406 temperature=294.342 | | Etotal =189867.946 grad(E)=244.988 E(BOND)=30281.669 E(ANGL)=24176.605 | | E(IMPR)=68157.929 E(VDW )=67251.743 | ------------------------------------------------------------------------------- NBONDS: found 148905 intra-atom interactions NBONDS: found 148929 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=186749.091 E(kin)=3278.495 temperature=795.283 | | Etotal =183470.596 grad(E)=249.511 E(BOND)=31437.577 E(ANGL)=23388.816 | | E(IMPR)=61999.917 E(VDW )=66644.287 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.78418 -5.07946 -13.10887 velocity [A/ps] : 0.04244 0.10833 -0.00861 ang. mom. [amu A/ps] : -68595.91252 -48677.72787 -37070.61141 kin. ener. [Kcal/mol] : 0.44989 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= 4149 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 4550 exclusions and 0 interactions(1-4) NBONDS: found 145764 intra-atom interactions NBONDS: found 146616 intra-atom interactions NBONDS: found 146539 intra-atom interactions NBONDS: found 146570 intra-atom interactions NBONDS: found 146606 intra-atom interactions NBONDS: found 146580 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =52016.864 grad(E)=41.842 E(BOND)=1833.956 E(ANGL)=14750.472 | | E(IMPR)=35424.822 E(VDW )=7.614 | ------------------------------------------------------------------------------- NBONDS: found 146616 intra-atom interactions NBONDS: found 146568 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =48122.839 grad(E)=195.872 E(BOND)=1931.914 E(ANGL)=13273.928 | | E(IMPR)=32916.632 E(VDW )=0.365 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =44987.663 grad(E)=36.328 E(BOND)=1928.108 E(ANGL)=13256.502 | | E(IMPR)=29802.692 E(VDW )=0.362 | ------------------------------------------------------------------------------- POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 1383 atoms have been selected out of 2794 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 1383 atoms have been selected out of 2794 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 1383 atoms have been selected out of 2794 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)=46261.791 E(kin)=1274.131 temperature=309.073 | | Etotal =44987.660 grad(E)=36.328 E(BOND)=1928.109 E(ANGL)=13256.508 | | E(IMPR)=29802.680 E(VDW )=0.362 | ------------------------------------------------------------------------------- NBONDS: found 146570 intra-atom interactions NBONDS: found 146575 intra-atom interactions NBONDS: found 146584 intra-atom interactions NBONDS: found 146608 intra-atom interactions NBONDS: found 146572 intra-atom interactions NBONDS: found 146478 intra-atom interactions NBONDS: found 146455 intra-atom interactions NBONDS: found 146480 intra-atom interactions NBONDS: found 146492 intra-atom interactions NBONDS: found 146576 intra-atom interactions NBONDS: found 146617 intra-atom interactions NBONDS: found 146578 intra-atom interactions NBONDS: found 146516 intra-atom interactions NBONDS: found 146525 intra-atom interactions NBONDS: found 146588 intra-atom interactions NBONDS: found 146597 intra-atom interactions NBONDS: found 146609 intra-atom interactions NBONDS: found 146578 intra-atom interactions NBONDS: found 146600 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=2628.360 E(kin)=1339.135 temperature=324.841 | | Etotal =1289.225 grad(E)=34.605 E(BOND)=316.609 E(ANGL)=876.513 | | E(IMPR)=96.103 E(VDW )=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 5.78152 -5.08269 -13.10849 velocity [A/ps] : 0.02975 0.06173 -0.07801 ang. mom. [amu A/ps] : -20792.18216 -87406.15262 -21812.37606 kin. ener. [Kcal/mol] : 0.35638 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= 4149 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 4550 exclusions and 0 interactions(1-4) NBONDS: found 146614 intra-atom interactions NBONDS: found 146597 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0012 ----------------------- | Etotal =133.457 grad(E)=2.772 E(BOND)=0.736 E(ANGL)=37.657 | | E(DIHE)=54.195 E(IMPR)=1.486 E(VDW )=39.382 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0012 ----------------------- | Etotal =104.395 grad(E)=2.690 E(BOND)=0.601 E(ANGL)=37.101 | | E(DIHE)=30.627 E(IMPR)=1.876 E(VDW )=34.189 | ------------------------------------------------------------------------------- NBONDS: found 146636 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0008 ----------------------- | Etotal =92.799 grad(E)=2.622 E(BOND)=0.574 E(ANGL)=36.950 | | E(DIHE)=17.920 E(IMPR)=1.568 E(VDW )=35.787 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0011 ----------------------- | Etotal =86.235 grad(E)=2.588 E(BOND)=0.561 E(ANGL)=36.842 | | E(DIHE)=14.758 E(IMPR)=1.485 E(VDW )=32.589 | ------------------------------------------------------------------------------- NBONDS: found 146617 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0008 ----------------------- | Etotal =82.193 grad(E)=2.567 E(BOND)=0.521 E(ANGL)=36.698 | | E(DIHE)=11.501 E(IMPR)=1.484 E(VDW )=31.988 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0011 ----------------------- | Etotal =81.836 grad(E)=2.564 E(BOND)=0.513 E(ANGL)=36.698 | | E(DIHE)=11.492 E(IMPR)=1.476 E(VDW )=31.657 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0011 ----------------------- | Etotal =81.821 grad(E)=2.564 E(BOND)=0.512 E(ANGL)=36.695 | | E(DIHE)=11.506 E(IMPR)=1.482 E(VDW )=31.626 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0007 ----------------------- | Etotal =81.820 grad(E)=2.564 E(BOND)=0.513 E(ANGL)=36.695 | | E(DIHE)=11.501 E(IMPR)=1.481 E(VDW )=31.630 | ------------------------------------------------------------------------------- POWELL: Gradient converged. Normal termination 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: 1383 atoms have been selected out of 2794 CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 1383 atoms have been selected out of 2794 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 1383 atoms have been selected out of 2794 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 1383 atoms have been selected out of 2794 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$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)=1348.326 E(kin)=1266.506 temperature=307.223 | | Etotal =81.820 grad(E)=2.564 E(BOND)=0.513 E(ANGL)=36.695 | | E(DIHE)=11.502 E(IMPR)=1.481 E(VDW )=31.630 | ------------------------------------------------------------------------------- NBONDS: found 146581 intra-atom interactions NBONDS: found 146604 intra-atom interactions NBONDS: found 146550 intra-atom interactions NBONDS: found 146511 intra-atom interactions NBONDS: found 146482 intra-atom interactions NBONDS: found 146526 intra-atom interactions NBONDS: found 146484 intra-atom interactions NBONDS: found 146579 intra-atom interactions NBONDS: found 146568 intra-atom interactions NBONDS: found 146629 intra-atom interactions NBONDS: found 146639 intra-atom interactions NBONDS: found 146580 intra-atom interactions NBONDS: found 146539 intra-atom interactions NBONDS: found 146547 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=2514.286 E(kin)=1372.540 temperature=332.945 | | Etotal =1141.746 grad(E)=32.321 E(BOND)=194.728 E(ANGL)=725.870 | | E(DIHE)=69.011 E(IMPR)=108.808 E(VDW )=43.329 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52154 -4.28411 -13.25520 velocity [A/ps] : -0.09935 -0.08508 -0.53007 ang. mom. [amu A/ps] : -11034.54344 3153.79910 2464.58972 kin. ener. [Kcal/mol] : 0.50727 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= 4149 --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =106.642 grad(E)=2.760 E(BOND)=0.571 E(ANGL)=38.015 | | E(DIHE)=33.468 E(IMPR)=1.743 E(VDW )=32.845 | ------------------------------------------------------------------------------- NBONDS: found 146578 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =88.867 grad(E)=2.571 E(BOND)=0.502 E(ANGL)=36.753 | | E(DIHE)=18.442 E(IMPR)=1.534 E(VDW )=31.636 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0009 ----------------------- | Etotal =83.640 grad(E)=2.587 E(BOND)=0.523 E(ANGL)=36.775 | | E(DIHE)=13.053 E(IMPR)=1.507 E(VDW )=31.782 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0008 ----------------------- | Etotal =81.905 grad(E)=2.565 E(BOND)=0.515 E(ANGL)=36.703 | | E(DIHE)=11.577 E(IMPR)=1.480 E(VDW )=31.631 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0008 ----------------------- | Etotal =81.835 grad(E)=2.564 E(BOND)=0.513 E(ANGL)=36.697 | | E(DIHE)=11.508 E(IMPR)=1.481 E(VDW )=31.635 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0011 ----------------------- | Etotal =81.826 grad(E)=2.564 E(BOND)=0.513 E(ANGL)=36.689 | | E(DIHE)=11.512 E(IMPR)=1.480 E(VDW )=31.631 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0008 ----------------------- | Etotal =81.825 grad(E)=2.564 E(BOND)=0.513 E(ANGL)=36.690 | | E(DIHE)=11.511 E(IMPR)=1.480 E(VDW )=31.631 | ------------------------------------------------------------------------------- POWELL: Gradient converged. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> print thres=0.02 bonds (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.020: 0 RMS deviation= 0.001 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 0 RMS deviation= 0.276 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end SELRPN: 0 atoms have been selected out of 2794 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 2794 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 2794 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: 1411 atoms have been selected out of 2794 SHOW: average of selected elements = 38.630999 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 1047 atoms have been selected out of 2794 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: 1383 atoms have been selected out of 2794 SHOW: sum over selected elements = 1383.000000 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_6_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 1630904 current use = 0 bytes HEAP: maximum overhead = 904 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 1630904 bytes Maximum dynamic memory overhead: 904 bytes Program started at: 11:00:07 on 4-Feb-06 Program stopped at: 11:00:48 on 4-Feb-06 CPU time used: 40.9900 seconds ============================================================