============================================================ | | | 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: 22:40:19 on 19-Jan-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_9.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_9_cns.pdb"; DEFINE>) CNSsolve> CNSsolve> checkversion 1.1 Program version= 1.1 File version= 1.1 CNSsolve> CNSsolve> evaluate ($log_level=verbose) Assuming literal string "VERBOSE" EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string) CNSsolve> evaluate ($par_nonbonded="PROLSQ") EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string) CNSsolve> CNSsolve> !@generateProtonsJFD.inp CNSsolve> CNSsolve>{===========================================================================} CNSsolve>{ things below this line do not need to be changed } CNSsolve>{===========================================================================} CNSsolve> CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003 CNSsolve>remarks by jfd to include a fes residue CNSsolve> CNSsolve>!@generate_tmoc.inp CNSsolve> CNSsolve>topology reset end CNSsolve>structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000) -> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000) -> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000) -> NNB= 0(MAXNB= 40000) CNSsolve> CNSsolve>topology RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro ASSFIL: file /u/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>! 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 14-JAN-06 1PDB COOR>EXPDTA NMR, 20 STRUCTURES COOR>REMARK model 9 COOR>ATOM 1 N GLY A 1 16.339 -10.334 -58.951 1.00 11.23 %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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 16.479750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.4798 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -9.796500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.79650 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -57.523000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -57.5230 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 17.464071 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.4641 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -11.211000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.2110 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -53.528214 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -53.5282 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 20.686857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.6869 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -7.766357 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.76636 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -51.627214 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -51.6272 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 17.291929 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.2919 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -9.803071 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.80307 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -46.302643 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -46.3026 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 20.579286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.5793 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -7.887929 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.88793 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -44.093571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -44.0936 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 19.394500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.3945 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -11.688786 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.6888 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -39.316786 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -39.3168 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 23.791429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.7914 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -8.936143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.93614 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -36.926643 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.9266 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 24.302000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.3020 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -12.049200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.0492 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -33.475300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.4753 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 22.172500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.1725 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -10.526300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.5263 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -29.997000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.9970 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 25.377625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.3776 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -11.965375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.9654 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -26.467250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.4673 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 24.324250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.3243 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -12.444500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.4445 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -22.416375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.4164 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 22.209750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.2098 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -9.071250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.07125 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -21.257250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.2573 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 24.200667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.2007 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.689444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.68944 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -17.640000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.6400 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 27.415375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.4154 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -13.273375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.2734 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -17.495875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.4959 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 26.582600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.5826 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -13.646400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.6464 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -12.824300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.8243 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 31.046500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.0465 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -15.399000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.3990 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -15.848600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.8486 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 33.424800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 33.4248 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -12.553200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.5532 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -12.640000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.6400 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 36.607929 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.6079 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -13.806929 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.8069 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -16.045714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.0457 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 40.686333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.6863 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -13.100556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.1006 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -12.116333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.1163 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 43.923222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 43.9232 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -10.504444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.5044 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -14.731222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.7312 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 49.965588 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 49.9656 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -10.655118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.6551 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -12.320647 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.3206 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 48.981000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.9810 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -6.676000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.67600 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -13.419111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.4191 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = 52.567667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 52.5677 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -6.701778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.70178 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -16.474222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.4742 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 51.982250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 51.9823 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -2.113250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.11325 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -13.667750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.6678 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 50.211500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 50.2115 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 1.237625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.23763 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -14.652125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.6521 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 46.423706 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.4237 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -1.517176 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.51718 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -16.721412 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.7214 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 48.816700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.8167 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -1.724100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.72410 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -9.791300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.79130 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 46.389222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.3892 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 1.651778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.65178 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.584000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.58400 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 42.815000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.8150 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 1.166375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.16638 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -9.265000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.26500 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 42.953889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.9539 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 5.609778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.60978 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -10.759111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.7591 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 44.366111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.3661 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 3.548222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.54822 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -14.441111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.4411 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 41.108600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 41.1086 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 0.447900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.447900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -14.058200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.0582 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 37.936556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.9366 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 3.791667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.79167 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -12.959556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.9596 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 39.975556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.9756 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 5.716000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.71600 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -17.072778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.0728 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 40.223556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.2236 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 1.114889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.11489 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -19.215889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.2159 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 36.423800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.4238 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 0.794200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.794200 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -17.904300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.9043 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 33.397111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 33.3971 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 3.100000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.10000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -15.148556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.1486 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 32.183000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.1830 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 0.920462 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.920462 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -12.403077 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.4031 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 37.615000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.6150 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.297300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.297300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -10.453200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.4532 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 37.730125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.7301 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -4.343125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.34313 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -10.064500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.0645 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 38.274600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.2746 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -5.861800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.86180 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -5.109400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.10940 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 42.910700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.9107 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -5.278300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.27830 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -6.672300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.67230 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 44.457111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.4571 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.150667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.15067 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -4.417778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.41778 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 48.362625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.3626 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -8.708875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.70887 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -3.444125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.44413 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = 49.739500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 49.7395 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -11.936000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.9360 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -5.937500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.93750 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 53.223400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 53.2234 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -13.924500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.9245 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -6.438200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.43820 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 53.289400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 53.2894 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -15.150500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.1505 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -11.693600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.6936 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 55.194625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 55.1946 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -18.098250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.0983 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -10.163500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.1635 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 57.612500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 57.6125 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -18.540000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.5400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -13.756750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.7568 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 55.837588 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 55.8376 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -16.585235 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.5852 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -15.898529 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.8985 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 61.234900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 61.2349 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -12.375600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.3756 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -14.204000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.2040 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 58.764308 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 58.7643 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -6.670615 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.67062 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -13.796538 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.7965 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 63.047412 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 63.0474 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -8.497647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.49765 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -17.921765 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.9218 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 61.662538 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 61.6625 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -1.737385 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.73738 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -15.272231 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.2722 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 63.207900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 63.2079 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.849500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.849500 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -21.467200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.4672 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 61.605600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 61.6056 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 3.574000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.57400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -20.098600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.0986 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 62.725000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 62.7250 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 3.627500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.62750 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -25.573750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.5738 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 61.707462 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 61.7075 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 0.013385 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.133846E-01 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -28.780462 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.7805 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 59.998600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 59.9986 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -2.745600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.74560 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -25.108400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.1084 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = 56.338111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.3381 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -1.120889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.12089 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -24.631389 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.6314 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 57.657375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 57.6574 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -3.190875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.19088 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -18.965000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.9650 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 57.040250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 57.0403 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -7.289000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.28900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -20.525875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.5259 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 56.006500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.0065 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -10.534500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.5345 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -18.028400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.0284 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 58.820222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 58.8202 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -13.591000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.5910 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -19.695111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.6951 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 58.637500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 58.6375 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -17.256125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.2561 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -19.130750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.1308 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 62.036875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 62.0369 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -18.022000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.0220 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -16.011625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.0116 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 64.024000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 64.0240 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -22.196700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.1967 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -15.873200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.8732 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 65.466800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 65.4668 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -20.290600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.2906 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -11.396300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.3963 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 61.296250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 61.2963 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -16.954750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.9548 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -11.353250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.3533 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 59.698200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 59.6982 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -14.776500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.7765 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -8.728500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.72850 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 56.303889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.3039 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -11.683778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.6838 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -10.991556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.9916 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 56.297714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.2977 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -10.721214 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.7212 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -6.273857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.27386 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 51.871250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 51.8713 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -7.842750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.84275 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -7.743750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.74375 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 48.571000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.5710 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -6.237200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.23720 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -7.253800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.25380 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 45.381889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 45.3819 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.816111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.81611 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.042333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.04233 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 42.537200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.5372 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -6.908500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.90850 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -11.186800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.1868 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 39.588556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.5886 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -10.414111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.4141 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -8.699556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.69956 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 35.793500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 35.7935 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -9.366500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.36650 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -11.562750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.5628 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 36.814222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.8142 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.080556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.08056 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -14.932778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.9328 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 32.756900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.7569 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -8.300200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.30020 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -16.697300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.6973 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 32.160375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.1604 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -10.813500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.8135 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -20.212500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.2125 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 32.476222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.4762 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -6.889000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.88900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -21.783667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.7837 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 35.665400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 35.6654 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -5.620400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.62040 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -18.817300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.8173 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 37.973800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.9738 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -10.891900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.8919 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -20.085000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.0850 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 37.265000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.2650 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -9.835600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.83560 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -25.154900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.1549 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 38.644667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.6447 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -4.766222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.76622 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -23.392889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.3929 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 41.681500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 41.6815 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -6.544200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.54420 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -20.886500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.8865 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 42.819444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.8194 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.262889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.26289 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -25.636000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.6360 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = 42.296167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.2962 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -5.619000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.61900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -27.114500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.1145 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 44.389667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.3897 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -3.095667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.09567 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -24.701111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.7011 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 46.990100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.9901 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -7.245100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.24510 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -24.704600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.7046 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 46.988750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.9888 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -6.910750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.91075 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -28.555250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.5553 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 48.566667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.5667 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -3.508778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.50878 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -29.765333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.7653 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 52.115600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 52.1156 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -5.367900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.36790 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -28.601400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.6014 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = 51.857500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 51.8575 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -7.115278 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.11528 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -24.872500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.8725 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 49.419900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 49.4199 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -13.979400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.9794 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -26.392800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.3928 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 44.382923 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.3829 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -13.455231 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.4552 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -22.923077 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.9231 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 48.443111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.4431 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -17.100778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.1008 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -21.388222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.3882 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 46.455100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.4551 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -19.928600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.9286 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -18.397800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.3978 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 49.270889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 49.2709 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -18.308444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.3084 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -15.384333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.3843 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 49.658500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 49.6585 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -18.886000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.8860 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -11.759000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.7590 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 48.871500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.8715 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -16.489600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.4896 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -8.760300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.76030 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 50.455000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 50.4550 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -17.280667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.2807 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -4.769556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.76956 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 46.114385 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.1144 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -14.464308 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.4643 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -1.339000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.33900 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 51.510100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 51.5101 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -11.274300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.2743 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -1.375100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.37510 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 48.422000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.4220 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -12.432111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.4321 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 2.866889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.86689 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 48.009889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.0099 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -16.693333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.6933 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 1.858111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.85811 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 50.226250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 50.2263 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -20.465125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.4651 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 0.542750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.542750 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 46.334800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.3348 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -20.234000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.2340 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.620100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.620100 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 46.838600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.8386 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -22.097600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.0976 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -4.679500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.67950 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 44.245222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.2452 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -17.905778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.9058 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -7.253889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.25389 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = 43.826833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 43.8268 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -18.737833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.7378 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -11.223667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.2237 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 44.660000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.6600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -15.400889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.4009 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -13.033111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.0331 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 43.861100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 43.8611 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -14.983200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.9832 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -17.549100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.5491 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 49.101300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 49.1013 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -13.022600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.0226 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -17.366600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.3666 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = 47.833833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.8338 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -9.856444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.85644 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -20.071222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.0712 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 53.552556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 53.5526 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -13.703111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.7031 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -21.945556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.9456 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = 56.793286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.7933 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = -9.271143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.27114 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = -25.921333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.9213 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 54.647100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 54.6471 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -13.630400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.6304 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -27.900800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.9008 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 59.787444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 59.7874 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -13.234444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.2344 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -28.239111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.2391 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 59.667000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 59.6670 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -15.255100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.2551 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -24.630500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.6305 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = 63.872500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 63.8725 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -13.149667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.1497 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -26.546167 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.5462 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 63.838889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 63.8389 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.174556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.17456 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -27.845778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.8458 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 67.127500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 67.1275 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -7.355375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.35538 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -27.088875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.0889 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 64.643444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 64.6434 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -4.399111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.39911 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -26.686222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.6862 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 63.271556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 63.2716 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -6.973889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.97389 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -22.869333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.8693 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 67.968647 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 67.9686 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -7.065647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.06565 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -20.675235 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.6752 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 67.043500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 67.0435 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -3.187000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.18700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -17.064500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.0645 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 67.151200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 67.1512 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.715400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.715400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -14.300500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.3005 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = 65.910143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 65.9101 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = -5.470714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.47071 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = -13.520857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.5209 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 64.404667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 64.4047 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -3.233556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.23356 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -7.672000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.67200 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 69.100882 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 69.1009 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -3.623000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.62300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -8.053412 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.05341 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 65.620800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 65.6208 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 2.272700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.27270 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -9.584800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.58480 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 64.222900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 64.2229 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 2.770100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.77010 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -5.354400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.35440 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = 71.152286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 71.1523 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = 3.515714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.51571 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = -3.255905 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.25590 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 69.857100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 69.8571 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 6.268400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.26840 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -8.455500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.45550 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 63.717923 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 63.7179 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 7.818308 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.81831 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -4.172462 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.17246 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 66.884900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 66.8849 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 6.790500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.79050 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -1.247300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.24730 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 72.652357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 72.6524 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 8.298857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.29886 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -3.330714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.33071 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 68.074600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 68.0746 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 12.279700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.2797 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -5.877100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.87710 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 66.164900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 66.1649 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 12.122000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.1220 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.664700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.664700 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 71.641900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 71.6419 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 13.209700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.2097 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 0.391800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.391800 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 72.416000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 72.4160 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 15.675647 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.6756 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -3.873176 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.87318 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 66.168100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 66.1681 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 16.897700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.8977 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -3.088500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.08850 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 66.915400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 66.9154 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 17.161200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.1612 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 2.122300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.12230 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 69.222000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 69.2220 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 21.689000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.6890 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 0.410400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.410400 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 67.220000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 67.2200 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 22.021059 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.0211 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -5.442706 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.44271 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 62.803000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 62.8030 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 20.434000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.4340 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.461600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.461600 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 64.436200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 64.4362 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 25.668800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.6688 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 1.583600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.58360 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 66.035100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 66.0351 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 26.246100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 26.2461 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -3.628700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.62870 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 61.806222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 61.8062 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 23.942889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.9429 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -5.376444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.37644 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 60.618000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 60.6180 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 29.002300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 29.0023 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -2.670300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.67030 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 62.146625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 62.1466 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 30.795125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 30.7951 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -5.912250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.91225 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 61.591900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 61.5919 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 27.390500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 27.3905 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -9.125500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.12550 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 57.037300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 57.0373 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 26.381200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 26.3812 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -5.823900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.82390 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 55.668600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 55.6686 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 31.373100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 31.3731 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -8.405100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.40510 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 52.167125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 52.1671 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 32.159500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 32.1595 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -6.853375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.85338 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 49.695700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 49.6957 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 28.049500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 28.0495 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -8.024700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.02470 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 46.273000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.2730 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 27.246000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 27.2460 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -8.433750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.43375 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 44.119500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.1195 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 23.713500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.7135 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -7.649300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.64930 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 40.553500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.5535 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 23.089500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.0895 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -8.350750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.35075 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 37.616333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.6163 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 21.283333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.2833 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -6.872333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.87233 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 35.076778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 35.0768 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 18.838556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.8386 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -8.305889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.30589 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 30.537444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.5374 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 19.128889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.1289 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -7.446222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.44622 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 27.841000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.8410 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 15.904300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.9043 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -6.539200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.53920 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 23.816375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.8164 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 17.403250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.4033 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -6.483500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.48350 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 20.815786 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.8158 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 13.149286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.1493 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -5.907643 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.90764 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 17.052333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.0523 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 14.928556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.9286 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -8.058333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.05833 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 13.673700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.6737 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 13.782100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.7821 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -4.724100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.72410 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 8.628308 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.62831 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 15.732385 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.7324 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -6.485462 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.48546 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 6.479400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.47940 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 14.002800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.0028 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -2.750400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.75040 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 2.990000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.99000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 16.335556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.3356 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -2.958778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.95878 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -0.303333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.303333 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 16.840667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.8407 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -5.343889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.34389 (real) CNSsolve> CNSsolve> do (x=$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 " -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 " -94 -GLU -HB1 " and " -94 -GLU -CG " only 0.09 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 -HG11" and " -168 -VAL -HG23" only 0.03 A apart NBONDS: found 161018 intra-atom interactions NBONDS: found 14 nonbonded violations %atoms " -58 -ARG -HG1 " and " -58 -ARG -HD2 " only 0.07 A apart %atoms " -60 -TYR -HD1 " and " -60 -TYR -HD2 " only 0.09 A apart %atoms " -112 -ALA -HN " and " -112 -ALA -HA " only 0.09 A apart %atoms " -127 -PHE -HA " and " -127 -PHE -HB1 " only 0.07 A apart %atoms " -132 -PHE -HA " and " -132 -PHE -HD1 " only 0.09 A apart %atoms " -154 -LYS -HA " and " -154 -LYS -HG1 " only 0.10 A apart NBONDS: found 160370 intra-atom interactions NBONDS: found 6 nonbonded violations NBONDS: found 147303 intra-atom interactions NBONDS: found 151871 intra-atom interactions NBONDS: found 144583 intra-atom interactions NBONDS: found 149238 intra-atom interactions NBONDS: found 149380 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =0.10E+07 grad(E)=681.157 E(BOND)=235999.556 E(ANGL)=429745.445 | | E(VDW )=336824.542 | ------------------------------------------------------------------------------- NBONDS: found 148909 intra-atom interactions NBONDS: found 149583 intra-atom interactions NBONDS: found 149700 intra-atom interactions NBONDS: found 149886 intra-atom interactions NBONDS: found 149847 intra-atom interactions NBONDS: found 149902 intra-atom interactions NBONDS: found 149965 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =263682.829 grad(E)=342.423 E(BOND)=38130.499 E(ANGL)=92547.771 | | E(VDW )=133004.559 | ------------------------------------------------------------------------------- NBONDS: found 149961 intra-atom interactions NBONDS: found 149968 intra-atom interactions NBONDS: found 150006 intra-atom interactions NBONDS: found 149979 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =210450.852 grad(E)=315.507 E(BOND)=35522.006 E(ANGL)=63458.336 | | E(VDW )=111470.510 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0011 ----------------------- | Etotal =208472.802 grad(E)=312.784 E(BOND)=34918.485 E(ANGL)=62515.397 | | E(VDW )=111038.919 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0007 ----------------------- | Etotal =208148.565 grad(E)=312.554 E(BOND)=34983.588 E(ANGL)=62453.711 | | E(VDW )=110711.267 | ------------------------------------------------------------------------------- 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)=901311.572 E(kin)=1260.215 temperature=305.697 | | Etotal =900051.356 grad(E)=599.009 E(BOND)=34983.588 E(ANGL)=62453.711 | | E(IMPR)=802614.058 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=578859.329 E(kin)=94083.938 temperature=22822.459 | | Etotal =484775.391 grad(E)=344.952 E(BOND)=58935.686 E(ANGL)=186285.359 | | E(IMPR)=239554.346 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 48.36082 -2.17241 -14.13623 velocity [A/ps] : -1.51780 1.81659 1.61455 ang. mom. [amu A/ps] :-453134.49249-689299.88341-264187.11898 kin. ener. [Kcal/mol] : 271.39279 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 4149 NBONDS: found 149120 intra-atom interactions NBONDS: found 148963 intra-atom interactions NBONDS: found 149154 intra-atom interactions NBONDS: found 149684 intra-atom interactions NBONDS: found 149493 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =486957.095 grad(E)=344.249 E(BOND)=48318.503 E(ANGL)=113706.385 | | E(IMPR)=247604.654 E(VDW )=77327.554 | ------------------------------------------------------------------------------- NBONDS: found 149750 intra-atom interactions NBONDS: found 149760 intra-atom interactions NBONDS: found 149680 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =323029.520 grad(E)=264.650 E(BOND)=36510.707 E(ANGL)=62316.129 | | E(IMPR)=145477.193 E(VDW )=78725.490 | ------------------------------------------------------------------------------- NBONDS: found 149656 intra-atom interactions NBONDS: found 149703 intra-atom interactions NBONDS: found 149732 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =250985.793 grad(E)=258.591 E(BOND)=33712.717 E(ANGL)=44150.287 | | E(IMPR)=98296.220 E(VDW )=74826.570 | ------------------------------------------------------------------------------- NBONDS: found 149672 intra-atom interactions NBONDS: found 149662 intra-atom interactions NBONDS: found 149629 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =208802.111 grad(E)=252.114 E(BOND)=34338.712 E(ANGL)=31296.191 | | E(IMPR)=74484.415 E(VDW )=68682.793 | ------------------------------------------------------------------------------- NBONDS: found 149616 intra-atom interactions NBONDS: found 149625 intra-atom interactions NBONDS: found 149688 intra-atom interactions --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =183070.111 grad(E)=249.690 E(BOND)=31948.315 E(ANGL)=23947.239 | | E(IMPR)=60336.166 E(VDW )=66838.391 | ------------------------------------------------------------------------------- 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)=184283.517 E(kin)=1213.406 temperature=294.342 | | Etotal =183070.111 grad(E)=249.690 E(BOND)=31948.315 E(ANGL)=23947.239 | | E(IMPR)=60336.166 E(VDW )=66838.391 | ------------------------------------------------------------------------------- NBONDS: found 149623 intra-atom interactions NBONDS: found 149589 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=178666.295 E(kin)=3133.644 temperature=760.145 | | Etotal =175532.651 grad(E)=245.490 E(BOND)=31383.132 E(ANGL)=22072.479 | | E(IMPR)=55821.665 E(VDW )=66255.376 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 48.38854 -2.17081 -14.13707 velocity [A/ps] : -0.22721 -0.11051 -0.08887 ang. mom. [amu A/ps] : -21705.45404 18650.69600 27925.28179 kin. ener. [Kcal/mol] : 2.37125 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 146469 intra-atom interactions NBONDS: found 147302 intra-atom interactions NBONDS: found 147298 intra-atom interactions NBONDS: found 147312 intra-atom interactions NBONDS: found 147377 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =48146.269 grad(E)=36.058 E(BOND)=1319.741 E(ANGL)=11945.206 | | E(IMPR)=34881.221 E(VDW )=0.102 | ------------------------------------------------------------------------------- NBONDS: found 147370 intra-atom interactions NBONDS: found 147447 intra-atom interactions NBONDS: found 147464 intra-atom interactions NBONDS: found 147467 intra-atom interactions NBONDS: found 147437 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =31903.968 grad(E)=52.801 E(BOND)=1522.485 E(ANGL)=12290.273 | | E(IMPR)=18065.693 E(VDW )=25.517 | ------------------------------------------------------------------------------- NBONDS: found 147391 intra-atom interactions NBONDS: found 147421 intra-atom interactions NBONDS: found 147454 intra-atom interactions NBONDS: found 147379 intra-atom interactions NBONDS: found 147465 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0005 ----------------------- | Etotal =5672.468 grad(E)=30.366 E(BOND)=273.682 E(ANGL)=4410.529 | | E(IMPR)=982.416 E(VDW )=5.842 | ------------------------------------------------------------------------------- NBONDS: found 147483 intra-atom interactions NBONDS: found 147421 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =37.109 grad(E)=2.189 E(BOND)=0.049 E(ANGL)=35.870 | | E(IMPR)=1.190 E(VDW )=0.000 | ------------------------------------------------------------------------------- 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=$nstep Cartesian Dynamics> timestep=$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)=1311.241 E(kin)=1274.131 temperature=309.073 | | Etotal =37.109 grad(E)=2.189 E(BOND)=0.049 E(ANGL)=35.870 | | E(IMPR)=1.190 E(VDW )=0.000 | ------------------------------------------------------------------------------- NBONDS: found 147409 intra-atom interactions NBONDS: found 147335 intra-atom interactions NBONDS: found 147246 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=2189.735 E(kin)=1384.014 temperature=335.728 | | Etotal =805.720 grad(E)=27.998 E(BOND)=173.721 E(ANGL)=511.793 | | E(IMPR)=119.797 E(VDW )=0.408 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 48.39092 -2.16935 -14.14102 velocity [A/ps] : -0.00825 0.06012 -0.04291 ang. mom. [amu A/ps] : -59731.64921 -16718.48044 -1615.96020 kin. ener. [Kcal/mol] : 0.18258 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 147233 intra-atom interactions NBONDS: found 147324 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0009 ----------------------- | Etotal =135.406 grad(E)=2.998 E(BOND)=0.776 E(ANGL)=39.152 | | E(DIHE)=48.548 E(IMPR)=1.812 E(VDW )=45.118 | ------------------------------------------------------------------------------- NBONDS: found 147340 intra-atom interactions --------------- cycle= 100 ------ stepsize= -0.0005 ----------------------- | Etotal =97.371 grad(E)=2.710 E(BOND)=0.750 E(ANGL)=37.291 | | E(DIHE)=19.727 E(IMPR)=1.655 E(VDW )=37.948 | ------------------------------------------------------------------------------- NBONDS: found 147338 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =86.313 grad(E)=2.611 E(BOND)=0.539 E(ANGL)=36.873 | | E(DIHE)=13.836 E(IMPR)=1.700 E(VDW )=33.365 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =84.432 grad(E)=2.572 E(BOND)=0.520 E(ANGL)=36.735 | | E(DIHE)=12.155 E(IMPR)=1.613 E(VDW )=33.409 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0007 ----------------------- | Etotal =84.260 grad(E)=2.563 E(BOND)=0.515 E(ANGL)=36.712 | | E(DIHE)=12.255 E(IMPR)=1.584 E(VDW )=33.194 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0005 ----------------------- | Etotal =84.257 grad(E)=2.563 E(BOND)=0.514 E(ANGL)=36.713 | | E(DIHE)=12.280 E(IMPR)=1.585 E(VDW )=33.165 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0016 ----------------------- | Etotal =84.257 grad(E)=2.563 E(BOND)=0.514 E(ANGL)=36.713 | | E(DIHE)=12.284 E(IMPR)=1.585 E(VDW )=33.161 | ------------------------------------------------------------------------------- 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)=1350.762 E(kin)=1266.506 temperature=307.223 | | Etotal =84.257 grad(E)=2.563 E(BOND)=0.514 E(ANGL)=36.713 | | E(DIHE)=12.285 E(IMPR)=1.585 E(VDW )=33.159 | ------------------------------------------------------------------------------- NBONDS: found 147203 intra-atom interactions NBONDS: found 147204 intra-atom interactions NBONDS: found 147202 intra-atom interactions NBONDS: found 147220 intra-atom interactions NBONDS: found 147203 intra-atom interactions NBONDS: found 147243 intra-atom interactions NBONDS: found 147283 intra-atom interactions NBONDS: found 147294 intra-atom interactions NBONDS: found 147258 intra-atom interactions NBONDS: found 147301 intra-atom interactions NBONDS: found 147204 intra-atom interactions NBONDS: found 147214 intra-atom interactions NBONDS: found 147308 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=2520.597 E(kin)=1385.463 temperature=336.079 | | Etotal =1135.134 grad(E)=32.742 E(BOND)=192.584 E(ANGL)=733.933 | | E(DIHE)=54.786 E(IMPR)=109.082 E(VDW )=44.749 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 47.40847 -1.75382 -13.99557 velocity [A/ps] : 0.23044 -0.17041 -0.62462 ang. mom. [amu A/ps] : 5200.79826 -1310.85251 12917.48618 kin. ener. [Kcal/mol] : 0.80374 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= 0.0001 ----------------------- | Etotal =103.456 grad(E)=2.685 E(BOND)=0.682 E(ANGL)=37.873 | | E(DIHE)=25.288 E(IMPR)=1.621 E(VDW )=37.991 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0006 ----------------------- | Etotal =87.219 grad(E)=2.612 E(BOND)=0.559 E(ANGL)=36.938 | | E(DIHE)=14.297 E(IMPR)=1.725 E(VDW )=33.699 | ------------------------------------------------------------------------------- NBONDS: found 147323 intra-atom interactions --------------- cycle= 150 ------ stepsize= -0.0003 ----------------------- | Etotal =82.196 grad(E)=2.558 E(BOND)=0.506 E(ANGL)=36.740 | | E(DIHE)=10.952 E(IMPR)=1.582 E(VDW )=32.416 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =81.709 grad(E)=2.552 E(BOND)=0.512 E(ANGL)=36.711 | | E(DIHE)=10.132 E(IMPR)=1.587 E(VDW )=32.767 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0006 ----------------------- | Etotal =81.658 grad(E)=2.552 E(BOND)=0.509 E(ANGL)=36.702 | | E(DIHE)=10.220 E(IMPR)=1.583 E(VDW )=32.643 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0007 ----------------------- | Etotal =81.655 grad(E)=2.552 E(BOND)=0.510 E(ANGL)=36.702 | | E(DIHE)=10.199 E(IMPR)=1.584 E(VDW )=32.660 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0017 ----------------------- | Etotal =81.655 grad(E)=2.552 E(BOND)=0.510 E(ANGL)=36.702 | | E(DIHE)=10.200 E(IMPR)=1.584 E(VDW )=32.659 | ------------------------------------------------------------------------------- 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 = 37.631942 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_9_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: 22:40:19 on 19-Jan-06 Program stopped at: 22:41:00 on 19-Jan-06 CPU time used: 41.0800 seconds ============================================================