============================================================ | | | 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: 22:39:34 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_8.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_8_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 8 COOR>ATOM 1 N GLY A 1 2.906 -27.732 -33.284 1.00 42.14 %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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 4.658750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.65875 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -27.627250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.6273 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -33.426500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.4265 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 6.543214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.54321 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -31.064571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.0646 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -36.600429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.6004 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 10.313929 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.3139 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -29.285357 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.2854 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -32.657500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.6575 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 13.391929 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.3919 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -31.768429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.7684 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -35.858857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -35.8589 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 17.571500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.5715 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -26.862714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.8627 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -35.023714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -35.0237 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 19.327571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.3276 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -31.435929 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.4359 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -39.890071 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -39.8901 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 22.116357 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.1164 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -26.460571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.4606 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -38.446143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -38.4461 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 26.721900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.7219 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -29.911800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.9118 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -39.602300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -39.6023 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 27.579500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.5795 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -29.386600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.3866 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -34.432400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -34.4324 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 32.185375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.1854 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -30.163375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.1634 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -36.468125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.4681 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 35.242625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 35.2426 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -27.595000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.5950 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -35.504875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -35.5049 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 39.310375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.3104 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -27.986000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.9860 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -36.293750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.2938 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 38.902889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.9029 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -30.095667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.0957 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -31.821444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.8214 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 42.576625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.5766 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -26.944250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.9443 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -31.568625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.5686 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 41.215400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 41.2154 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -23.166000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.1660 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -33.151400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.1514 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 41.496200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 41.4962 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -21.802400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.8024 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -28.157400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.1574 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 40.329400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.3294 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -17.548200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.5482 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -27.832500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.8325 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 44.956714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.9567 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -18.095143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.0951 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -26.873714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.8737 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 44.728667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.7287 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -15.036111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.0361 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -22.133444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.1334 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 48.197556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.1976 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -11.773667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.7737 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -22.869444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.8694 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 49.807235 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 49.8072 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -8.771765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.77176 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -17.328882 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.3289 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 50.576889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 50.5769 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -6.078778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.07878 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -20.734778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.7348 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = 54.624056 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 54.6241 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -2.675722 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.67572 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -19.865278 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.8653 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 51.507000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 51.5070 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -0.988750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.988750 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -21.003250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.0033 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 53.230625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 53.2306 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -1.114500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.11450 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -24.223875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.2239 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 50.492412 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 50.4924 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -3.168235 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.16824 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -26.900118 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.9001 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 47.549800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.5498 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -1.174500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.17450 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -20.509200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.5092 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 44.661667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.6617 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 0.945667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.945667 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -23.517111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.5171 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 42.265625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.2656 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -0.715125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.715125 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -25.760375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.7604 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 42.988222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.9882 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 3.175333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.17533 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -28.226556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.2266 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 47.075000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.0750 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 1.268222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.26822 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -28.617111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.6171 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 45.239100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 45.2391 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -2.810700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.81070 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -29.321200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.3212 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 42.161889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.1619 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -0.953222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.953222 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -32.348444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.3484 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 46.483000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.4830 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 0.927333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.927333 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -34.017000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -34.0170 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 48.758000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.7580 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -3.578000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.57800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -33.276111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.2761 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 45.488700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 45.4887 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -5.032300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.03230 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -35.057500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -35.0575 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 42.082000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.0820 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -4.264333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.26433 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -36.474222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.4742 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 38.509692 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.5097 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -5.493154 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.49315 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -34.920538 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -34.9205 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 40.383700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.3837 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -4.249500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.24950 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -29.478400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.4784 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 40.494375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.4944 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -7.770750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.77075 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -27.480250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.4803 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 37.120800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.1208 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -8.243500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.24350 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -23.256600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.2566 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 40.676000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.6760 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -5.971600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.97160 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -21.473400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.4734 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 40.255333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.2553 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -8.314000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.31400 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -17.433778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.4338 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 41.582125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 41.5821 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -6.120000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.12000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -14.286250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.2863 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = 44.779167 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.7792 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -8.842500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.84250 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -13.289000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.2890 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 47.382200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.3822 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -9.216800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.21680 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -10.235100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.2351 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 711.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 51.833200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 51.8332 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -11.301900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.3019 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -12.460700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.4607 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 51.924500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 51.9245 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -12.787125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.7871 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -8.928375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.92837 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 56.274250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.2742 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -12.882250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.8823 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -8.964000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.96400 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 57.147529 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 57.1475 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -12.242176 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.2422 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -12.473941 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.4739 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 58.063700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 58.0637 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -6.045700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.04570 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -9.710400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.71040 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 56.252077 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.2521 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -1.790769 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.79077 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -14.152385 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.1524 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 61.986941 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 61.9869 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -3.293118 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.29312 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -13.236706 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.2367 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 61.452077 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 61.4521 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 3.699769 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.69977 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -14.373923 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.3739 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 63.820700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 63.8207 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 3.226800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.22680 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -18.454500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.4545 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 62.039100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 62.0391 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 6.759600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.75960 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -21.170600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.1706 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 66.452000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 66.4520 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 5.572250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.57225 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -22.841500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.8415 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 69.493615 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 69.4936 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 1.007308 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.00731 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -24.820769 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.8208 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 65.670100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 65.6701 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.680100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.680100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -22.333300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.3333 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = 62.334778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 62.3348 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -0.120278 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.120278 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -25.185667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.1857 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 59.901750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 59.9018 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -0.868875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.868875 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -19.605125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.6051 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 60.037000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 60.0370 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -5.618500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.61850 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -19.086500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.0865 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 57.802500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 57.8025 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -7.565200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.56520 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -16.353600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.3536 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 61.155444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 61.1554 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.204556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.20456 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -13.884667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.8847 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 61.059875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 61.0599 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -12.428000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.4280 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -12.002250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.0023 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 60.439500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 60.4395 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -10.815375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.8154 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -7.594625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.59463 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 62.210300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 62.2103 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -13.663300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.6633 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -3.889800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.88980 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 58.594600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 58.5946 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -11.634600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.6346 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -1.757800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.75780 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 56.442500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.4425 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -9.696500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.69650 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -6.160000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.16000 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 53.064500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 53.0645 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -7.754400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.75440 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -6.568100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.56810 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 52.729778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 52.7298 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -6.988667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.98867 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -11.605444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.6054 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 48.813643 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.8136 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -4.854929 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.85493 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -9.575929 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.57593 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 47.289500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.2895 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -4.788750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.78875 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -14.720750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.7208 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 44.985500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.9855 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -4.427200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.42720 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -17.221400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.2214 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 44.482556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.4826 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.410778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.41078 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -19.005667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.0057 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 44.229600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.2296 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -8.351000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.35100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -23.479600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.4796 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 40.671778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.6718 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -12.181778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.1818 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -22.642111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.6421 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 40.626500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 40.6265 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -13.418000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.4180 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -27.172500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.1725 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 43.941444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 43.9414 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -13.624222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.6242 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -28.406556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.4066 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 43.068000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 43.0680 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -14.886500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.8865 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -32.460700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.4607 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 45.322625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 45.3226 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -18.177125 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.1771 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -33.598375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.5984 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 46.687111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.6871 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -15.459000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.4590 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -36.123444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -36.1234 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 46.434800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.4348 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -11.642400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.6424 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -31.756200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -31.7562 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 48.857600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.8576 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -15.810800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.8108 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -29.593900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.5939 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 52.525800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 52.5258 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -16.315300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.3153 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -33.028900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.0289 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 51.219333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 51.2193 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -10.771333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.7713 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -33.339667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -33.3397 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 50.988900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 50.9889 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -10.259600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.2596 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -29.542400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.5424 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 54.536444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 54.5364 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -13.327000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.3270 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -29.134444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.1344 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = 56.504833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.5048 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -11.445333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.4453 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -32.810833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.8108 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 55.713778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 55.7138 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -7.527778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.52778 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -32.170333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.1703 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 57.713500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 57.7135 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -7.280900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.28090 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -27.899700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -27.8997 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 60.345750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 60.3458 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -10.711000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.7110 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -30.140000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -30.1400 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 62.130111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 62.1301 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -8.248111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.24811 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -32.499333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -32.4993 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 64.530800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 64.5308 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -6.907200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.90720 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -28.535300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -28.5353 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = 61.182278 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 61.1823 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -7.469278 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.46928 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -25.278667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -25.2787 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1479.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 61.309200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 61.3092 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -14.177500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.1775 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -23.718500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.7185 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 55.745308 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 55.7453 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -16.796615 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.7966 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -24.992462 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -24.9925 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 56.873333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.8733 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -16.805000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.8050 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -20.780667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.7807 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 53.497300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 53.4973 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -19.314400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.3144 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -19.144600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.1446 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 52.712556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 52.7126 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -16.403000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.4030 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -16.058111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.0581 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 50.174250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 50.1743 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -16.164000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.1640 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -13.391750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.3918 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 47.044600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.0446 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -13.809600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.8096 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -13.415800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.4158 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 44.810889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.8109 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -13.067000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.0670 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.731000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.73100 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 39.296000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.2960 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -11.921231 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.9212 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -12.092692 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.0927 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 42.012200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.0122 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -6.663200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.66320 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -9.836100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.83610 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 36.944222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.9442 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -8.240333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.24033 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.158444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.15844 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 37.996000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.9960 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -12.381000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.3810 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -8.041333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.04133 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 41.128250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 41.1283 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -14.438875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.4389 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -5.285625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.28563 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 39.457400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.4574 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -16.682700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.6827 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -8.865900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.86590 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 44.615400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.6154 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -18.065400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.0654 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -9.585500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.58550 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 43.317778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 43.3178 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -16.485444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.4854 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -14.861111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.8611 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = 46.375833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.3758 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -18.462500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.4625 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -17.275000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.2750 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 47.940667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.9407 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -15.414111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.4141 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -19.120000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.1200 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 50.632800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 50.6328 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -16.173600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.1736 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -22.124200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -22.1242 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 53.787900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 53.7879 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -12.226000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.2260 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -19.661700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.6617 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = 55.009778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 55.0098 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -10.645833 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.6458 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 2794 SHOW: average of selected elements = -23.712944 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.7129 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 60.273000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 60.2730 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -11.706222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.7062 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -19.399444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.3994 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = 65.024143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 65.0241 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = -7.494048 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.49405 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = -21.276238 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.2762 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 65.558900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 65.5589 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -12.489200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.4892 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -21.901000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -21.9010 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 68.617000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 68.6170 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.762889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.76289 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -20.036556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.0366 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 66.406700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 66.4067 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -10.933500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.9335 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -15.808900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.8089 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = 70.353667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 70.3537 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -7.742167 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.74217 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 6 atoms have been selected out of 2794 SHOW: average of selected elements = -14.789833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.7898 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 71.668000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 71.6680 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -5.658000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.65800 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -17.938222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.9382 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 72.380250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 72.3803 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -1.919250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.91925 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = -16.313250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.3133 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 69.907778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 69.9078 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -0.868111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.868111 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -19.228111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -19.2281 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 66.396778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 66.3968 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -2.853889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.85389 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -16.403889 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.4039 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 67.905118 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 67.9051 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -1.781529 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.78153 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -11.398000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.3980 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 64.561250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 64.5613 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 2.005750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.00575 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = -11.171500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.1715 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 63.639900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 63.6399 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 5.067900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.06790 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -8.419000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.41900 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = 59.279000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 59.2790 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = 1.387667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.38767 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = -9.305857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.30586 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 57.540222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 57.5402 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 8.330444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.33044 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = -9.265444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.26544 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 55.366588 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 55.3666 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 3.748765 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.74876 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = -4.914294 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.91429 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 56.409000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 56.4090 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 10.036500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.0365 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -2.973600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.97360 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 52.786000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 52.7860 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 11.074700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.0747 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -7.766300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.76630 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = 50.031000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 50.0310 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = 5.998857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.99886 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 21 atoms have been selected out of 2794 SHOW: average of selected elements = -8.259429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.25943 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 51.735900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 51.7359 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 7.860300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.86030 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.680300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.680300 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 47.592077 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.5921 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 12.729385 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.7294 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = -3.711692 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.71169 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 46.415800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.4158 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 9.066900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.06690 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -5.848800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.84880 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 46.898214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.8982 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 4.000143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.00014 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = -2.828000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.82800 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 46.481000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 46.4810 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 9.583200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.58320 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 1.594400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.59440 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 41.099800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 41.0998 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 7.978600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.97860 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = -0.041000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.410000E-01 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 2794 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 2261.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 43.328300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 43.3283 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 3.164500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.16450 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 2.173100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.17310 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 45.921882 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 45.9219 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 4.467588 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.46759 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 4.426118 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.42612 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 41.870000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 41.8700 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 9.409400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.40940 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 4.564400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.56440 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 38.030100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.0301 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 5.885900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.88590 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 3.572800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.57280 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 39.292100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.2921 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 4.769000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.76900 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 8.585300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.58530 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 43.274294 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 43.2743 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 8.657824 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.65782 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 17 atoms have been selected out of 2794 SHOW: average of selected elements = 10.145294 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.1453 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 36.606100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.6061 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 10.895000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.8950 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 7.434500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.43450 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 35.089800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 35.0898 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 7.928900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.92890 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 12.306600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.3066 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 39.850700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.8507 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 9.147400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.14740 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 13.787300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.7873 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 39.918778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.9188 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 14.062000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.0620 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 12.094000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.0940 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 34.825800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.8258 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 13.616800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.6168 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 14.070900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.0709 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 38.197875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.1979 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 13.244625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.2446 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 18.511125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.5111 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 41.908600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 41.9086 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 15.107600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.1076 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 16.058000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.0580 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 36.914300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.9143 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 18.434800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.4348 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 14.426600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.4266 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 38.568700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 38.5687 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 19.122100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.1221 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 19.701300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.7013 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 36.858500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.8585 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 22.423375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.4234 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 21.145500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.1455 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 39.402900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 39.4029 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 20.936100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.9361 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 24.850100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.8501 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 42.000250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 42.0003 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 23.643250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.6433 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 23.091250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.0913 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 44.941000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 44.9410 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 25.430700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.4307 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 21.820100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.8201 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 43.422750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 43.4228 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 26.976500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 26.9765 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 4 atoms have been selected out of 2794 SHOW: average of selected elements = 17.749750 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.7498 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 43.154444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 43.1544 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 28.042444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 28.0424 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 14.090000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.0900 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 43.123889 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 43.1239 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 32.207667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 32.2077 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 13.417444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.4174 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 43.665333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 43.6653 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 34.393778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 34.3938 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 9.622111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.62211 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 47.674000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.6740 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 35.825000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 35.8250 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 8.788300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.78830 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 47.102000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.1020 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 39.191875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 39.1919 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 2794 SHOW: average of selected elements = 5.590375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.59038 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 50.754286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 50.7543 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 41.347000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 41.3470 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 2794 SHOW: average of selected elements = 4.078071 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.07807 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 48.290556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.2906 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 45.300889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 45.3009 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 4.161556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.16156 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 51.132500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 51.1325 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 48.485200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 48.4852 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 1.960500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.96050 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 47.416462 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 47.4165 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 52.114692 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 52.1147 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 13 atoms have been selected out of 2794 SHOW: average of selected elements = 5.558154 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.55815 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 48.835900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 48.8359 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 55.972600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 55.9726 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 2794 SHOW: average of selected elements = 2.137100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.13710 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 52.681778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 52.6818 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 56.871111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 56.8711 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 4.590444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.59044 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 51.148333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 51.1483 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 62.178889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 62.1789 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 2794 SHOW: average of selected elements = 4.195111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.19511 (real) CNSsolve> CNSsolve> do (x=$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 " -23 -TYR -HB2 " and " -23 -TYR -CD2 " only 0.03 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 " -132 -PHE -CG " and " -132 -PHE -HD2 " only 0.02 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 159765 intra-atom interactions NBONDS: found 15 nonbonded violations %atoms " -32 -ILE -HG21" and " -32 -ILE -HD12" only 0.08 A apart %atoms " -43 -VAL -HB " and " -43 -VAL -HG21" only 0.09 A apart %atoms " -51 -GLN -HB1 " and " -51 -GLN -HE22" only 0.07 A apart %atoms " -74 -LYS -HD1 " and " -74 -LYS -HE2 " only 0.07 A apart %atoms " -97 -ARG -HG1 " and " -97 -ARG -HD2 " only 0.07 A apart %atoms " -120 -ASN -HB1 " and " -120 -ASN -HD21" only 0.07 A apart %atoms " -135 -TRP -HB2 " and " -135 -TRP -HE1 " only 0.05 A apart %atoms " -150 -ILE -HB " and " -150 -ILE -HG21" only 0.10 A apart NBONDS: found 159359 intra-atom interactions NBONDS: found 8 nonbonded violations %atoms " -158 -GLN -HB2 " and " -158 -GLN -HG1 " only 0.06 A apart NBONDS: found 147570 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -158 -GLN -HB2 " and " -158 -GLN -HG1 " only 0.08 A apart NBONDS: found 150937 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 145603 intra-atom interactions NBONDS: found 147647 intra-atom interactions NBONDS: found 148026 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =750779.597 grad(E)=586.656 E(BOND)=117156.669 E(ANGL)=356501.963 | | E(VDW )=277120.965 | ------------------------------------------------------------------------------- NBONDS: found 148866 intra-atom interactions NBONDS: found 148806 intra-atom interactions NBONDS: found 148949 intra-atom interactions NBONDS: found 149127 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =241991.034 grad(E)=326.733 E(BOND)=39914.155 E(ANGL)=79346.996 | | E(VDW )=122729.883 | ------------------------------------------------------------------------------- NBONDS: found 149202 intra-atom interactions NBONDS: found 149252 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =199848.133 grad(E)=307.307 E(BOND)=35035.958 E(ANGL)=58004.747 | | E(VDW )=106807.428 | ------------------------------------------------------------------------------- NBONDS: found 149242 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =197629.236 grad(E)=304.517 E(BOND)=33927.984 E(ANGL)=56739.952 | | E(VDW )=106961.299 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0009 ----------------------- | Etotal =197322.809 grad(E)=304.407 E(BOND)=33977.485 E(ANGL)=56703.544 | | E(VDW )=106641.780 | ------------------------------------------------------------------------------- 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)=874030.567 E(kin)=1260.215 temperature=305.697 | | Etotal =872770.352 grad(E)=584.436 E(BOND)=33977.485 E(ANGL)=56703.544 | | E(IMPR)=782089.322 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=570804.138 E(kin)=88384.867 temperature=21440.004 | | Etotal =482419.271 grad(E)=336.153 E(BOND)=52744.567 E(ANGL)=187268.394 | | E(IMPR)=242406.310 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 48.15308 -2.25852 -14.13492 velocity [A/ps] : -0.23168 1.01017 -1.13352 ang. mom. [amu A/ps] :-786402.18307-544060.07958 15918.97412 kin. ener. [Kcal/mol] : 77.97453 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 4149 NBONDS: found 147763 intra-atom interactions NBONDS: found 147822 intra-atom interactions NBONDS: found 148162 intra-atom interactions NBONDS: found 148627 intra-atom interactions NBONDS: found 148410 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =486583.449 grad(E)=349.912 E(BOND)=52270.723 E(ANGL)=114973.235 | | E(IMPR)=245007.179 E(VDW )=74332.312 | ------------------------------------------------------------------------------- NBONDS: found 148839 intra-atom interactions NBONDS: found 148793 intra-atom interactions NBONDS: found 148791 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =313329.237 grad(E)=267.329 E(BOND)=38194.283 E(ANGL)=59617.921 | | E(IMPR)=139259.428 E(VDW )=76257.605 | ------------------------------------------------------------------------------- NBONDS: found 148858 intra-atom interactions NBONDS: found 148855 intra-atom interactions NBONDS: found 148756 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =252317.314 grad(E)=258.884 E(BOND)=33996.914 E(ANGL)=44438.991 | | E(IMPR)=100634.569 E(VDW )=73246.839 | ------------------------------------------------------------------------------- NBONDS: found 148774 intra-atom interactions NBONDS: found 148875 intra-atom interactions --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =204941.152 grad(E)=255.818 E(BOND)=33274.409 E(ANGL)=32820.663 | | E(IMPR)=69875.756 E(VDW )=68970.324 | ------------------------------------------------------------------------------- NBONDS: found 148898 intra-atom interactions NBONDS: found 148838 intra-atom interactions NBONDS: found 148846 intra-atom interactions --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =177394.336 grad(E)=246.999 E(BOND)=31256.369 E(ANGL)=24052.244 | | E(IMPR)=55455.681 E(VDW )=66630.042 | ------------------------------------------------------------------------------- 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)=178607.741 E(kin)=1213.406 temperature=294.342 | | Etotal =177394.336 grad(E)=246.999 E(BOND)=31256.369 E(ANGL)=24052.244 | | E(IMPR)=55455.681 E(VDW )=66630.042 | ------------------------------------------------------------------------------- NBONDS: found 148889 intra-atom interactions NBONDS: found 148835 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=170746.692 E(kin)=6106.600 temperature=1481.312 | | Etotal =164640.092 grad(E)=249.734 E(BOND)=32213.899 E(ANGL)=20651.839 | | E(IMPR)=46091.878 E(VDW )=65682.476 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 48.16865 -2.25378 -14.12466 velocity [A/ps] : -0.15694 -0.20790 -0.18468 ang. mom. [amu A/ps] : 136017.29253 11838.42530 -23058.82198 kin. ener. [Kcal/mol] : 3.37016 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 145709 intra-atom interactions NBONDS: found 146483 intra-atom interactions NBONDS: found 146376 intra-atom interactions NBONDS: found 146484 intra-atom interactions NBONDS: found 146468 intra-atom interactions NBONDS: found 146421 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =44546.840 grad(E)=28.239 E(BOND)=1230.316 E(ANGL)=9656.545 | | E(IMPR)=33659.979 E(VDW )=0.000 | ------------------------------------------------------------------------------- NBONDS: found 146439 intra-atom interactions NBONDS: found 146505 intra-atom interactions NBONDS: found 146425 intra-atom interactions NBONDS: found 146383 intra-atom interactions --------------- cycle= 50 ------ stepsize= -0.0003 ----------------------- | Etotal =33825.623 grad(E)=51.011 E(BOND)=1942.940 E(ANGL)=12223.516 | | E(IMPR)=19626.794 E(VDW )=32.373 | ------------------------------------------------------------------------------- NBONDS: found 146423 intra-atom interactions NBONDS: found 146520 intra-atom interactions NBONDS: found 146480 intra-atom interactions NBONDS: found 146434 intra-atom interactions NBONDS: found 146365 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0006 ----------------------- | Etotal =2563.829 grad(E)=21.024 E(BOND)=107.261 E(ANGL)=2260.305 | | E(IMPR)=193.926 E(VDW )=2.338 | ------------------------------------------------------------------------------- NBONDS: found 146358 intra-atom interactions NBONDS: found 146429 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =37.190 grad(E)=2.214 E(BOND)=0.049 E(ANGL)=35.954 | | E(IMPR)=1.187 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)=1311.322 E(kin)=1274.131 temperature=309.073 | | Etotal =37.190 grad(E)=2.214 E(BOND)=0.049 E(ANGL)=35.954 | | E(IMPR)=1.187 E(VDW )=0.000 | ------------------------------------------------------------------------------- NBONDS: found 146362 intra-atom interactions NBONDS: found 146391 intra-atom interactions NBONDS: found 146282 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=2170.451 E(kin)=1382.244 temperature=335.299 | | Etotal =788.207 grad(E)=28.011 E(BOND)=179.634 E(ANGL)=498.285 | | E(IMPR)=110.288 E(VDW )=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 48.16675 -2.25835 -14.12550 velocity [A/ps] : 0.05131 -0.10482 -0.17106 ang. mom. [amu A/ps] : -17237.01679 13741.59621 5979.85576 kin. ener. [Kcal/mol] : 1.41742 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 146232 intra-atom interactions NBONDS: found 146277 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0006 ----------------------- | Etotal =141.619 grad(E)=2.889 E(BOND)=0.828 E(ANGL)=39.430 | | E(DIHE)=59.205 E(IMPR)=1.813 E(VDW )=40.343 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =97.644 grad(E)=2.691 E(BOND)=0.636 E(ANGL)=37.386 | | E(DIHE)=23.518 E(IMPR)=1.707 E(VDW )=34.397 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =80.068 grad(E)=2.646 E(BOND)=0.589 E(ANGL)=37.073 | | E(DIHE)=7.553 E(IMPR)=1.635 E(VDW )=33.217 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =75.846 grad(E)=2.566 E(BOND)=0.464 E(ANGL)=36.771 | | E(DIHE)=6.873 E(IMPR)=1.572 E(VDW )=30.166 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0003 ----------------------- | Etotal =75.588 grad(E)=2.566 E(BOND)=0.471 E(ANGL)=36.774 | | E(DIHE)=6.363 E(IMPR)=1.568 E(VDW )=30.413 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= -0.0001 ----------------------- | Etotal =75.541 grad(E)=2.564 E(BOND)=0.467 E(ANGL)=36.769 | | E(DIHE)=6.469 E(IMPR)=1.567 E(VDW )=30.270 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0014 ----------------------- | Etotal =75.538 grad(E)=2.564 E(BOND)=0.467 E(ANGL)=36.769 | | E(DIHE)=6.476 E(IMPR)=1.567 E(VDW )=30.259 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0004 ----------------------- | Etotal =75.535 grad(E)=2.564 E(BOND)=0.467 E(ANGL)=36.767 | | E(DIHE)=6.469 E(IMPR)=1.567 E(VDW )=30.265 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= -0.0003 ----------------------- | Etotal =75.533 grad(E)=2.564 E(BOND)=0.467 E(ANGL)=36.767 | | E(DIHE)=6.475 E(IMPR)=1.567 E(VDW )=30.258 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =75.533 grad(E)=2.564 E(BOND)=0.467 E(ANGL)=36.767 | | E(DIHE)=6.475 E(IMPR)=1.567 E(VDW )=30.257 | ------------------------------------------------------------------------------- POWELL: STEP number limit. 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)=1342.039 E(kin)=1266.506 temperature=307.223 | | Etotal =75.533 grad(E)=2.564 E(BOND)=0.467 E(ANGL)=36.767 | | E(DIHE)=6.475 E(IMPR)=1.567 E(VDW )=30.257 | ------------------------------------------------------------------------------- NBONDS: found 146249 intra-atom interactions NBONDS: found 146251 intra-atom interactions NBONDS: found 146241 intra-atom interactions NBONDS: found 146151 intra-atom interactions NBONDS: found 146282 intra-atom interactions NBONDS: found 146349 intra-atom interactions NBONDS: found 146352 intra-atom interactions NBONDS: found 146365 intra-atom interactions NBONDS: found 146294 intra-atom interactions NBONDS: found 146315 intra-atom interactions NBONDS: found 146315 intra-atom interactions NBONDS: found 146322 intra-atom interactions NBONDS: found 146367 intra-atom interactions NBONDS: found 146398 intra-atom interactions NBONDS: found 146273 intra-atom interactions NBONDS: found 146311 intra-atom interactions NBONDS: found 146343 intra-atom interactions NBONDS: found 146418 intra-atom interactions NBONDS: found 146288 intra-atom interactions NBONDS: found 146242 intra-atom interactions NBONDS: found 146278 intra-atom interactions NBONDS: found 146333 intra-atom interactions NBONDS: found 146379 intra-atom interactions NBONDS: found 146281 intra-atom interactions NBONDS: found 146290 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=2481.007 E(kin)=1377.523 temperature=334.153 | | Etotal =1103.483 grad(E)=32.150 E(BOND)=187.443 E(ANGL)=710.486 | | E(DIHE)=59.345 E(IMPR)=102.347 E(VDW )=43.863 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 48.29297 -0.91097 -13.73544 velocity [A/ps] : 0.34523 -0.55065 -1.06930 ang. mom. [amu A/ps] : -9129.59545 6297.42670 3799.82538 kin. ener. [Kcal/mol] : 2.66466 CNSsolve> CNSsolve> {- some final minimisation -} CNSsolve> minimize powell POWELL> nstep=500 POWELL> drop=40.0 POWELL> nprint=50 POWELL> end POWELL: number of degrees of freedom= 4149 --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =102.111 grad(E)=2.826 E(BOND)=0.513 E(ANGL)=39.227 | | E(DIHE)=27.923 E(IMPR)=1.655 E(VDW )=32.793 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0005 ----------------------- | Etotal =81.890 grad(E)=2.632 E(BOND)=0.491 E(ANGL)=37.011 | | E(DIHE)=11.649 E(IMPR)=1.658 E(VDW )=31.080 | ------------------------------------------------------------------------------- NBONDS: found 146249 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0008 ----------------------- | Etotal =77.033 grad(E)=2.589 E(BOND)=0.481 E(ANGL)=36.936 | | E(DIHE)=6.703 E(IMPR)=1.580 E(VDW )=31.333 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =75.635 grad(E)=2.566 E(BOND)=0.468 E(ANGL)=36.770 | | E(DIHE)=6.499 E(IMPR)=1.568 E(VDW )=30.331 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0008 ----------------------- | Etotal =75.551 grad(E)=2.564 E(BOND)=0.467 E(ANGL)=36.768 | | E(DIHE)=6.453 E(IMPR)=1.567 E(VDW )=30.296 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= -0.0002 ----------------------- | Etotal =75.542 grad(E)=2.564 E(BOND)=0.467 E(ANGL)=36.768 | | E(DIHE)=6.471 E(IMPR)=1.567 E(VDW )=30.268 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =75.541 grad(E)=2.564 E(BOND)=0.467 E(ANGL)=36.768 | | E(DIHE)=6.474 E(IMPR)=1.567 E(VDW )=30.265 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0007 ----------------------- | Etotal =75.541 grad(E)=2.564 E(BOND)=0.467 E(ANGL)=36.768 | | E(DIHE)=6.474 E(IMPR)=1.567 E(VDW )=30.265 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0009 ----------------------- | Etotal =75.541 grad(E)=2.564 E(BOND)=0.467 E(ANGL)=36.768 | | E(DIHE)=6.479 E(IMPR)=1.567 E(VDW )=30.261 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0000 ----------------------- | Etotal =75.539 grad(E)=2.564 E(BOND)=0.466 E(ANGL)=36.767 | | E(DIHE)=6.500 E(IMPR)=1.567 E(VDW )=30.239 | ------------------------------------------------------------------------------- POWELL: STEP number limit. 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 = 39.262714 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_8_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: 22:39:34 on 19-Jan-06 Program stopped at: 22:40:19 on 19-Jan-06 CPU time used: 44.6200 seconds ============================================================