============================================================ | | | 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: 23:05:02 on 23-Mar-05 ============================================================ 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_2.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_2_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/lytle/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>ASP SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =CYS SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =CYS SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) = end SEGMNT: 67 residues were inserted into segment " " CHAIN> end SEGMENT> chain CHAIN> sequece SEQUENCE> ZIN SEQUence-element (terminate with END) = end SEGMNT: 1 residues were inserted into segment " " CHAIN> end SEGMENT>end Status of internal molecular topology database: -> NATOM= 1046(MAXA= 40000) NBOND= 1057(MAXB= 40000) -> NTHETA= 1903(MAXT= 80000) NGRP= 70(MAXGRP= 40000) -> NPHI= 1607(MAXP= 80000) NIMPHI= 559(MAXIMP= 40000) -> NNB= 258(MAXNB= 40000) CNSsolve> CNSsolve>patch ZINC PATCH> reference=1=( resid 18 ) PATCH> reference=2=( resid 21 ) PATCH> reference=3=( resid 34 ) PATCH> reference=4=( resid 40 ) PATCH> reference=5=( resid 68 ) PATCH>end Status of internal molecular topology database: -> NATOM= 1042(MAXA= 40000) NBOND= 1057(MAXB= 40000) -> NTHETA= 1909(MAXT= 80000) NGRP= 70(MAXGRP= 40000) -> NPHI= 1607(MAXP= 80000) NIMPHI= 563(MAXIMP= 40000) -> NNB= 258(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 Structures from CYANA 23-03-2005 COOR>REMARK model 2 COOR>ATOM 1210 N ASP A 1 1.325 0.000 0.000 1.00 0.00 %READC-ERR: atom 1 ASP HN not found in molecular structure %READC-ERR: atom 1 ASP 2HB not found in molecular structure %READC-ERR: atom 1 ASP 3HB not found in molecular structure %READC-ERR: atom 1 ASP QB not found in molecular structure %READC-ERR: atom 2 PRO 2HB not found in molecular structure %READC-ERR: atom 2 PRO 3HB not found in molecular structure %READC-ERR: atom 2 PRO QB not found in molecular structure %READC-ERR: atom 2 PRO 2HG not found in molecular structure %READC-ERR: atom 2 PRO 3HG not found in molecular structure %READC-ERR: atom 2 PRO QG not found in molecular structure %READC-ERR: atom 2 PRO 2HD not found in molecular structure %READC-ERR: atom 2 PRO 3HD not found in molecular structure %READC-ERR: atom 2 PRO QD not found in molecular structure %READC-ERR: atom 3 ASN 2HB not found in molecular structure %READC-ERR: atom 3 ASN 3HB not found in molecular structure %READC-ERR: atom 3 ASN QB not found in molecular structure %READC-ERR: atom 3 ASN 1HD2 not found in molecular structure %READC-ERR: atom 3 ASN 2HD2 not found in molecular structure %READC-ERR: atom 3 ASN QD2 not found in molecular structure %READC-ERR: atom 4 ALA QB not found in molecular structure %READC-ERR: atom 4 ALA 1HB not found in molecular structure %READC-ERR: atom 4 ALA 2HB not found in molecular structure %READC-ERR: atom 4 ALA 3HB not found in molecular structure %READC-ERR: atom 5 GLU 2HB not found in molecular structure %READC-ERR: atom 5 GLU 3HB not found in molecular structure %READC-ERR: atom 5 GLU QB not found in molecular structure %READC-ERR: atom 5 GLU 2HG not found in molecular structure %READC-ERR: atom 5 GLU 3HG not found in molecular structure %READC-ERR: atom 5 GLU QG not found in molecular structure %READC-ERR: atom 6 PHE 2HB not found in molecular structure %READC-ERR: atom 6 PHE 3HB not found in molecular structure %READC-ERR: atom 6 PHE QB not found in molecular structure %READC-ERR: atom 6 PHE QD not found in molecular structure %READC-ERR: atom 6 PHE QE not found in molecular structure %READC-ERR: atom 6 PHE QR not found in molecular structure %READC-ERR: atom 7 ASP 2HB not found in molecular structure %READC-ERR: atom 7 ASP 3HB not found in molecular structure %READC-ERR: atom 7 ASP QB not found in molecular structure %READC-ERR: atom 8 PRO 2HB not found in molecular structure %READC-ERR: atom 8 PRO 3HB not found in molecular structure %READC-ERR: atom 8 PRO QB not found in molecular structure %READC-ERR: atom 8 PRO 2HG not found in molecular structure %READC-ERR: atom 8 PRO 3HG not found in molecular structure %READC-ERR: atom 8 PRO QG not found in molecular structure %READC-ERR: atom 8 PRO 2HD not found in molecular structure %READC-ERR: atom 8 PRO 3HD not found in molecular structure %READC-ERR: atom 8 PRO QD not found in molecular structure %READC-ERR: atom 9 ASP 2HB not found in molecular structure %READC-ERR: atom 9 ASP 3HB not found in molecular structure %READC-ERR: atom 9 ASP QB not found in molecular structure %READC-ERR: atom 10 LEU 2HB not found in molecular structure %READC-ERR: atom 10 LEU 3HB not found in molecular structure %READC-ERR: atom 10 LEU QB not found in molecular structure %READC-ERR: atom 10 LEU QD1 not found in molecular structure %READC-ERR: atom 10 LEU QD2 not found in molecular structure %READC-ERR: atom 10 LEU 1HD1 not found in molecular structure %READC-ERR: atom 10 LEU 2HD1 not found in molecular structure %READC-ERR: atom 10 LEU 3HD1 not found in molecular structure %READC-ERR: atom 10 LEU 1HD2 not found in molecular structure %READC-ERR: atom 10 LEU 2HD2 not found in molecular structure %READC-ERR: atom 10 LEU 3HD2 not found in molecular structure %READC-ERR: atom 10 LEU QQD not found in molecular structure %READC-ERR: atom 11 PRO 2HB not found in molecular structure %READC-ERR: atom 11 PRO 3HB not found in molecular structure %READC-ERR: atom 11 PRO QB not found in molecular structure %READC-ERR: atom 11 PRO 2HG not found in molecular structure %READC-ERR: atom 11 PRO 3HG not found in molecular structure %READC-ERR: atom 11 PRO QG not found in molecular structure %READC-ERR: atom 11 PRO 2HD not found in molecular structure %READC-ERR: atom 11 PRO 3HD not found in molecular structure %READC-ERR: atom 11 PRO QD not found in molecular structure %READC-ERR: atom 12 GLY 1HA not found in molecular structure %READC-ERR: atom 12 GLY 2HA not found in molecular structure %READC-ERR: atom 12 GLY QA not found in molecular structure %READC-ERR: atom 13 GLY 1HA not found in molecular structure %READC-ERR: atom 13 GLY 2HA not found in molecular structure %READC-ERR: atom 13 GLY QA not found in molecular structure %READC-ERR: atom 14 GLY 1HA not found in molecular structure %READC-ERR: atom 14 GLY 2HA not found in molecular structure %READC-ERR: atom 14 GLY QA 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 QB not found in molecular structure %READC-ERR: atom 15 LEU QD1 not found in molecular structure %READC-ERR: atom 15 LEU QD2 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 15 LEU QQD not found in molecular structure %READC-ERR: atom 16 HIS 2HB not found in molecular structure %READC-ERR: atom 16 HIS 3HB not found in molecular structure %READC-ERR: atom 16 HIS QB not found in molecular structure %READC-ERR: atom 17 ARG 2HB not found in molecular structure %READC-ERR: atom 17 ARG 3HB not found in molecular structure %READC-ERR: atom 17 ARG QB not found in molecular structure %READC-ERR: atom 17 ARG 2HG not found in molecular structure %READC-ERR: atom 17 ARG 3HG not found in molecular structure %READC-ERR: atom 17 ARG QG not found in molecular structure %READC-ERR: atom 17 ARG 2HD not found in molecular structure %READC-ERR: atom 17 ARG 3HD not found in molecular structure %READC-ERR: atom 17 ARG QD not found in molecular structure %READC-ERR: atom 17 ARG 1HH1 not found in molecular structure %READC-ERR: atom 17 ARG 2HH1 not found in molecular structure %READC-ERR: atom 17 ARG QH1 not found in molecular structure %READC-ERR: atom 17 ARG 1HH2 not found in molecular structure %READC-ERR: atom 17 ARG 2HH2 not found in molecular structure %READC-ERR: atom 17 ARG QH2 not found in molecular structure %READC-ERR: atom 18 CYS 2HB not found in molecular structure %READC-ERR: atom 18 CYS 3HB not found in molecular structure %READC-ERR: atom 18 CYS QB not found in molecular structure %READC-ERR: atom 19 LEU 2HB not found in molecular structure %READC-ERR: atom 19 LEU 3HB not found in molecular structure %READC-ERR: atom 19 LEU QB not found in molecular structure %READC-ERR: atom 19 LEU QD1 not found in molecular structure %READC-ERR: atom 19 LEU QD2 not found in molecular structure %READC-ERR: atom 19 LEU 1HD1 not found in molecular structure %READC-ERR: atom 19 LEU 2HD1 not found in molecular structure %READC-ERR: atom 19 LEU 3HD1 not found in molecular structure %READC-ERR: atom 19 LEU 1HD2 not found in molecular structure %READC-ERR: atom 19 LEU 2HD2 not found in molecular structure %READC-ERR: atom 19 LEU 3HD2 not found in molecular structure %READC-ERR: atom 19 LEU QQD not found in molecular structure %READC-ERR: atom 20 ALA QB not found in molecular structure %READC-ERR: atom 20 ALA 1HB not found in molecular structure %READC-ERR: atom 20 ALA 2HB not found in molecular structure %READC-ERR: atom 20 ALA 3HB not found in molecular structure %READC-ERR: atom 21 CYS 2HB not found in molecular structure %READC-ERR: atom 21 CYS 3HB not found in molecular structure %READC-ERR: atom 21 CYS QB not found in molecular structure %READC-ERR: atom 22 ALA QB not found in molecular structure %READC-ERR: atom 22 ALA 1HB not found in molecular structure %READC-ERR: atom 22 ALA 2HB not found in molecular structure %READC-ERR: atom 22 ALA 3HB not found in molecular structure %READC-ERR: atom 23 ARG 2HB not found in molecular structure %READC-ERR: atom 23 ARG 3HB not found in molecular structure %READC-ERR: atom 23 ARG QB not found in molecular structure %READC-ERR: atom 23 ARG 2HG not found in molecular structure %READC-ERR: atom 23 ARG 3HG not found in molecular structure %READC-ERR: atom 23 ARG QG not found in molecular structure %READC-ERR: atom 23 ARG 2HD not found in molecular structure %READC-ERR: atom 23 ARG 3HD not found in molecular structure %READC-ERR: atom 23 ARG QD not found in molecular structure %READC-ERR: atom 23 ARG 1HH1 not found in molecular structure %READC-ERR: atom 23 ARG 2HH1 not found in molecular structure %READC-ERR: atom 23 ARG QH1 not found in molecular structure %READC-ERR: atom 23 ARG 1HH2 not found in molecular structure %READC-ERR: atom 23 ARG 2HH2 not found in molecular structure %READC-ERR: atom 23 ARG QH2 not found in molecular structure %READC-ERR: atom 24 TYR 2HB not found in molecular structure %READC-ERR: atom 24 TYR 3HB not found in molecular structure %READC-ERR: atom 24 TYR QB not found in molecular structure %READC-ERR: atom 24 TYR QD not found in molecular structure %READC-ERR: atom 24 TYR QE not found in molecular structure %READC-ERR: atom 24 TYR QR not found in molecular structure %READC-ERR: atom 25 PHE 2HB not found in molecular structure %READC-ERR: atom 25 PHE 3HB not found in molecular structure %READC-ERR: atom 25 PHE QB not found in molecular structure %READC-ERR: atom 25 PHE QD not found in molecular structure %READC-ERR: atom 25 PHE QE not found in molecular structure %READC-ERR: atom 25 PHE QR not found in molecular structure %READC-ERR: atom 26 ILE QG2 not found in molecular structure %READC-ERR: atom 26 ILE 1HG2 not found in molecular structure %READC-ERR: atom 26 ILE 2HG2 not found in molecular structure %READC-ERR: atom 26 ILE 3HG2 not found in molecular structure %READC-ERR: atom 26 ILE 2HG1 not found in molecular structure %READC-ERR: atom 26 ILE 3HG1 not found in molecular structure %READC-ERR: atom 26 ILE QG1 not found in molecular structure %READC-ERR: atom 26 ILE QD1 not found in molecular structure %READC-ERR: atom 26 ILE 1HD1 not found in molecular structure %READC-ERR: atom 26 ILE 2HD1 not found in molecular structure %READC-ERR: atom 26 ILE 3HD1 not found in molecular structure %READC-ERR: atom 27 ASP 2HB not found in molecular structure %READC-ERR: atom 27 ASP 3HB not found in molecular structure %READC-ERR: atom 27 ASP QB not found in molecular structure %READC-ERR: atom 28 SER 2HB not found in molecular structure %READC-ERR: atom 28 SER 3HB not found in molecular structure %READC-ERR: atom 28 SER QB not found in molecular structure %READC-ERR: atom 29 THR QG2 not found in molecular structure %READC-ERR: atom 29 THR 1HG2 not found in molecular structure %READC-ERR: atom 29 THR 2HG2 not found in molecular structure %READC-ERR: atom 29 THR 3HG2 not found in molecular structure %READC-ERR: atom 30 ASN 2HB not found in molecular structure %READC-ERR: atom 30 ASN 3HB not found in molecular structure %READC-ERR: atom 30 ASN QB not found in molecular structure %READC-ERR: atom 30 ASN 1HD2 not found in molecular structure %READC-ERR: atom 30 ASN 2HD2 not found in molecular structure %READC-ERR: atom 30 ASN QD2 not found in molecular structure %READC-ERR: atom 31 LEU 2HB not found in molecular structure %READC-ERR: atom 31 LEU 3HB not found in molecular structure %READC-ERR: atom 31 LEU QB not found in molecular structure %READC-ERR: atom 31 LEU QD1 not found in molecular structure %READC-ERR: atom 31 LEU QD2 not found in molecular structure %READC-ERR: atom 31 LEU 1HD1 not found in molecular structure %READC-ERR: atom 31 LEU 2HD1 not found in molecular structure %READC-ERR: atom 31 LEU 3HD1 not found in molecular structure %READC-ERR: atom 31 LEU 1HD2 not found in molecular structure %READC-ERR: atom 31 LEU 2HD2 not found in molecular structure %READC-ERR: atom 31 LEU 3HD2 not found in molecular structure %READC-ERR: atom 31 LEU QQD not found in molecular structure %READC-ERR: atom 32 LYS 2HB not found in molecular structure %READC-ERR: atom 32 LYS 3HB not found in molecular structure %READC-ERR: atom 32 LYS QB not found in molecular structure %READC-ERR: atom 32 LYS 2HG not found in molecular structure %READC-ERR: atom 32 LYS 3HG not found in molecular structure %READC-ERR: atom 32 LYS QG not found in molecular structure %READC-ERR: atom 32 LYS 2HD not found in molecular structure %READC-ERR: atom 32 LYS 3HD not found in molecular structure %READC-ERR: atom 32 LYS QD not found in molecular structure %READC-ERR: atom 32 LYS 2HE not found in molecular structure %READC-ERR: atom 32 LYS 3HE not found in molecular structure %READC-ERR: atom 32 LYS QE not found in molecular structure %READC-ERR: atom 32 LYS 1HZ not found in molecular structure %READC-ERR: atom 32 LYS 2HZ not found in molecular structure %READC-ERR: atom 32 LYS 3HZ not found in molecular structure %READC-ERR: atom 32 LYS QZ not found in molecular structure %READC-ERR: atom 33 THR QG2 not found in molecular structure %READC-ERR: atom 33 THR 1HG2 not found in molecular structure %READC-ERR: atom 33 THR 2HG2 not found in molecular structure %READC-ERR: atom 33 THR 3HG2 not found in molecular structure %READC-ERR: atom 34 HIS 2HB not found in molecular structure %READC-ERR: atom 34 HIS 3HB not found in molecular structure %READC-ERR: atom 34 HIS QB not found in molecular structure %READC-ERR: atom 35 PHE 2HB not found in molecular structure %READC-ERR: atom 35 PHE 3HB not found in molecular structure %READC-ERR: atom 35 PHE QB not found in molecular structure %READC-ERR: atom 35 PHE QD not found in molecular structure %READC-ERR: atom 35 PHE QE not found in molecular structure %READC-ERR: atom 35 PHE QR not found in molecular structure %READC-ERR: atom 36 ARG 2HB not found in molecular structure %READC-ERR: atom 36 ARG 3HB not found in molecular structure %READC-ERR: atom 36 ARG QB not found in molecular structure %READC-ERR: atom 36 ARG 2HG not found in molecular structure %READC-ERR: atom 36 ARG 3HG not found in molecular structure %READC-ERR: atom 36 ARG QG not found in molecular structure %READC-ERR: atom 36 ARG 2HD not found in molecular structure %READC-ERR: atom 36 ARG 3HD not found in molecular structure %READC-ERR: atom 36 ARG QD not found in molecular structure %READC-ERR: atom 36 ARG 1HH1 not found in molecular structure %READC-ERR: atom 36 ARG 2HH1 not found in molecular structure %READC-ERR: atom 36 ARG QH1 not found in molecular structure %READC-ERR: atom 36 ARG 1HH2 not found in molecular structure %READC-ERR: atom 36 ARG 2HH2 not found in molecular structure %READC-ERR: atom 36 ARG QH2 not found in molecular structure %READC-ERR: atom 37 SER 2HB not found in molecular structure %READC-ERR: atom 37 SER 3HB not found in molecular structure %READC-ERR: atom 37 SER QB not found in molecular structure %READC-ERR: atom 38 LYS 2HB not found in molecular structure %READC-ERR: atom 38 LYS 3HB not found in molecular structure %READC-ERR: atom 38 LYS QB not found in molecular structure %READC-ERR: atom 38 LYS 2HG not found in molecular structure %READC-ERR: atom 38 LYS 3HG not found in molecular structure %READC-ERR: atom 38 LYS QG not found in molecular structure %READC-ERR: atom 38 LYS 2HD not found in molecular structure %READC-ERR: atom 38 LYS 3HD not found in molecular structure %READC-ERR: atom 38 LYS QD not found in molecular structure %READC-ERR: atom 38 LYS 2HE not found in molecular structure %READC-ERR: atom 38 LYS 3HE not found in molecular structure %READC-ERR: atom 38 LYS QE not found in molecular structure %READC-ERR: atom 38 LYS 1HZ not found in molecular structure %READC-ERR: atom 38 LYS 2HZ not found in molecular structure %READC-ERR: atom 38 LYS 3HZ not found in molecular structure %READC-ERR: atom 38 LYS QZ not found in molecular structure %READC-ERR: atom 39 ASP 2HB not found in molecular structure %READC-ERR: atom 39 ASP 3HB not found in molecular structure %READC-ERR: atom 39 ASP QB not found in molecular structure %READC-ERR: atom 40 HIS 2HB not found in molecular structure %READC-ERR: atom 40 HIS 3HB not found in molecular structure %READC-ERR: atom 40 HIS QB not found in molecular structure %READC-ERR: atom 41 LYS 2HB not found in molecular structure %READC-ERR: atom 41 LYS 3HB not found in molecular structure %READC-ERR: atom 41 LYS QB not found in molecular structure %READC-ERR: atom 41 LYS 2HG not found in molecular structure %READC-ERR: atom 41 LYS 3HG not found in molecular structure %READC-ERR: atom 41 LYS QG not found in molecular structure %READC-ERR: atom 41 LYS 2HD not found in molecular structure %READC-ERR: atom 41 LYS 3HD not found in molecular structure %READC-ERR: atom 41 LYS QD not found in molecular structure %READC-ERR: atom 41 LYS 2HE not found in molecular structure %READC-ERR: atom 41 LYS 3HE not found in molecular structure %READC-ERR: atom 41 LYS QE not found in molecular structure %READC-ERR: atom 41 LYS 1HZ not found in molecular structure %READC-ERR: atom 41 LYS 2HZ not found in molecular structure %READC-ERR: atom 41 LYS 3HZ not found in molecular structure %READC-ERR: atom 41 LYS QZ not found in molecular structure %READC-ERR: atom 42 LYS 2HB not found in molecular structure %READC-ERR: atom 42 LYS 3HB not found in molecular structure %READC-ERR: atom 42 LYS QB not found in molecular structure %READC-ERR: atom 42 LYS 2HG not found in molecular structure %READC-ERR: atom 42 LYS 3HG not found in molecular structure %READC-ERR: atom 42 LYS QG not found in molecular structure %READC-ERR: atom 42 LYS 2HD not found in molecular structure %READC-ERR: atom 42 LYS 3HD not found in molecular structure %READC-ERR: atom 42 LYS QD not found in molecular structure %READC-ERR: atom 42 LYS 2HE not found in molecular structure %READC-ERR: atom 42 LYS 3HE not found in molecular structure %READC-ERR: atom 42 LYS QE not found in molecular structure %READC-ERR: atom 42 LYS 1HZ not found in molecular structure %READC-ERR: atom 42 LYS 2HZ not found in molecular structure %READC-ERR: atom 42 LYS 3HZ not found in molecular structure %READC-ERR: atom 42 LYS QZ not found in molecular structure %READC-ERR: atom 43 ARG 2HB not found in molecular structure %READC-ERR: atom 43 ARG 3HB not found in molecular structure %READC-ERR: atom 43 ARG QB not found in molecular structure %READC-ERR: atom 43 ARG 2HG not found in molecular structure %READC-ERR: atom 43 ARG 3HG not found in molecular structure %READC-ERR: atom 43 ARG QG not found in molecular structure %READC-ERR: atom 43 ARG 2HD not found in molecular structure %READC-ERR: atom 43 ARG 3HD not found in molecular structure %READC-ERR: atom 43 ARG QD not found in molecular structure %READC-ERR: atom 43 ARG 1HH1 not found in molecular structure %READC-ERR: atom 43 ARG 2HH1 not found in molecular structure %READC-ERR: atom 43 ARG QH1 not found in molecular structure %READC-ERR: atom 43 ARG 1HH2 not found in molecular structure %READC-ERR: atom 43 ARG 2HH2 not found in molecular structure %READC-ERR: atom 43 ARG QH2 not found in molecular structure %READC-ERR: atom 44 LEU 2HB not found in molecular structure %READC-ERR: atom 44 LEU 3HB not found in molecular structure %READC-ERR: atom 44 LEU QB not found in molecular structure %READC-ERR: atom 44 LEU QD1 not found in molecular structure %READC-ERR: atom 44 LEU QD2 not found in molecular structure %READC-ERR: atom 44 LEU 1HD1 not found in molecular structure %READC-ERR: atom 44 LEU 2HD1 not found in molecular structure %READC-ERR: atom 44 LEU 3HD1 not found in molecular structure %READC-ERR: atom 44 LEU 1HD2 not found in molecular structure %READC-ERR: atom 44 LEU 2HD2 not found in molecular structure %READC-ERR: atom 44 LEU 3HD2 not found in molecular structure %READC-ERR: atom 44 LEU QQD not found in molecular structure %READC-ERR: atom 45 LYS 2HB not found in molecular structure %READC-ERR: atom 45 LYS 3HB not found in molecular structure %READC-ERR: atom 45 LYS QB not found in molecular structure %READC-ERR: atom 45 LYS 2HG not found in molecular structure %READC-ERR: atom 45 LYS 3HG not found in molecular structure %READC-ERR: atom 45 LYS QG not found in molecular structure %READC-ERR: atom 45 LYS 2HD not found in molecular structure %READC-ERR: atom 45 LYS 3HD not found in molecular structure %READC-ERR: atom 45 LYS QD not found in molecular structure %READC-ERR: atom 45 LYS 2HE not found in molecular structure %READC-ERR: atom 45 LYS 3HE not found in molecular structure %READC-ERR: atom 45 LYS QE not found in molecular structure %READC-ERR: atom 45 LYS 1HZ not found in molecular structure %READC-ERR: atom 45 LYS 2HZ not found in molecular structure %READC-ERR: atom 45 LYS 3HZ not found in molecular structure %READC-ERR: atom 45 LYS QZ not found in molecular structure %READC-ERR: atom 46 GLN 2HB not found in molecular structure %READC-ERR: atom 46 GLN 3HB not found in molecular structure %READC-ERR: atom 46 GLN QB not found in molecular structure %READC-ERR: atom 46 GLN 2HG not found in molecular structure %READC-ERR: atom 46 GLN 3HG not found in molecular structure %READC-ERR: atom 46 GLN QG not found in molecular structure %READC-ERR: atom 46 GLN 1HE2 not found in molecular structure %READC-ERR: atom 46 GLN 2HE2 not found in molecular structure %READC-ERR: atom 46 GLN QE2 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 QB not found in molecular structure %READC-ERR: atom 47 LEU QD1 not found in molecular structure %READC-ERR: atom 47 LEU QD2 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 47 LEU QQD not found in molecular structure %READC-ERR: atom 48 SER 2HB not found in molecular structure %READC-ERR: atom 48 SER 3HB not found in molecular structure %READC-ERR: atom 48 SER QB not found in molecular structure %READC-ERR: atom 49 VAL QG1 not found in molecular structure %READC-ERR: atom 49 VAL QG2 not found in molecular structure %READC-ERR: atom 49 VAL 1HG1 not found in molecular structure %READC-ERR: atom 49 VAL 2HG1 not found in molecular structure %READC-ERR: atom 49 VAL 3HG1 not found in molecular structure %READC-ERR: atom 49 VAL 1HG2 not found in molecular structure %READC-ERR: atom 49 VAL 2HG2 not found in molecular structure %READC-ERR: atom 49 VAL 3HG2 not found in molecular structure %READC-ERR: atom 49 VAL QQG not found in molecular structure %READC-ERR: atom 50 GLU 2HB not found in molecular structure %READC-ERR: atom 50 GLU 3HB not found in molecular structure %READC-ERR: atom 50 GLU QB not found in molecular structure %READC-ERR: atom 50 GLU 2HG not found in molecular structure %READC-ERR: atom 50 GLU 3HG not found in molecular structure %READC-ERR: atom 50 GLU QG not found in molecular structure %READC-ERR: atom 51 PRO 2HB not found in molecular structure %READC-ERR: atom 51 PRO 3HB not found in molecular structure %READC-ERR: atom 51 PRO QB not found in molecular structure %READC-ERR: atom 51 PRO 2HG not found in molecular structure %READC-ERR: atom 51 PRO 3HG not found in molecular structure %READC-ERR: atom 51 PRO QG not found in molecular structure %READC-ERR: atom 51 PRO 2HD not found in molecular structure %READC-ERR: atom 51 PRO 3HD not found in molecular structure %READC-ERR: atom 51 PRO QD not found in molecular structure %READC-ERR: atom 52 TYR 2HB not found in molecular structure %READC-ERR: atom 52 TYR 3HB not found in molecular structure %READC-ERR: atom 52 TYR QB not found in molecular structure %READC-ERR: atom 52 TYR QD not found in molecular structure %READC-ERR: atom 52 TYR QE not found in molecular structure %READC-ERR: atom 52 TYR QR not found in molecular structure %READC-ERR: atom 53 SER 2HB not found in molecular structure %READC-ERR: atom 53 SER 3HB not found in molecular structure %READC-ERR: atom 53 SER QB not found in molecular structure %READC-ERR: atom 54 GLN 2HB not found in molecular structure %READC-ERR: atom 54 GLN 3HB not found in molecular structure %READC-ERR: atom 54 GLN QB not found in molecular structure %READC-ERR: atom 54 GLN 2HG not found in molecular structure %READC-ERR: atom 54 GLN 3HG not found in molecular structure %READC-ERR: atom 54 GLN QG not found in molecular structure %READC-ERR: atom 54 GLN 1HE2 not found in molecular structure %READC-ERR: atom 54 GLN 2HE2 not found in molecular structure %READC-ERR: atom 54 GLN QE2 not found in molecular structure %READC-ERR: atom 55 GLU 2HB not found in molecular structure %READC-ERR: atom 55 GLU 3HB not found in molecular structure %READC-ERR: atom 55 GLU QB not found in molecular structure %READC-ERR: atom 55 GLU 2HG not found in molecular structure %READC-ERR: atom 55 GLU 3HG not found in molecular structure %READC-ERR: atom 55 GLU QG not found in molecular structure %READC-ERR: atom 56 GLU 2HB not found in molecular structure %READC-ERR: atom 56 GLU 3HB not found in molecular structure %READC-ERR: atom 56 GLU QB not found in molecular structure %READC-ERR: atom 56 GLU 2HG not found in molecular structure %READC-ERR: atom 56 GLU 3HG not found in molecular structure %READC-ERR: atom 56 GLU QG not found in molecular structure %READC-ERR: atom 57 ALA QB not found in molecular structure %READC-ERR: atom 57 ALA 1HB not found in molecular structure %READC-ERR: atom 57 ALA 2HB not found in molecular structure %READC-ERR: atom 57 ALA 3HB not found in molecular structure %READC-ERR: atom 58 GLU 2HB not found in molecular structure %READC-ERR: atom 58 GLU 3HB not found in molecular structure %READC-ERR: atom 58 GLU QB not found in molecular structure %READC-ERR: atom 58 GLU 2HG not found in molecular structure %READC-ERR: atom 58 GLU 3HG not found in molecular structure %READC-ERR: atom 58 GLU QG not found in molecular structure %READC-ERR: atom 59 ARG 2HB not found in molecular structure %READC-ERR: atom 59 ARG 3HB not found in molecular structure %READC-ERR: atom 59 ARG QB not found in molecular structure %READC-ERR: atom 59 ARG 2HG not found in molecular structure %READC-ERR: atom 59 ARG 3HG not found in molecular structure %READC-ERR: atom 59 ARG QG not found in molecular structure %READC-ERR: atom 59 ARG 2HD not found in molecular structure %READC-ERR: atom 59 ARG 3HD not found in molecular structure %READC-ERR: atom 59 ARG QD not found in molecular structure %READC-ERR: atom 59 ARG 1HH1 not found in molecular structure %READC-ERR: atom 59 ARG 2HH1 not found in molecular structure %READC-ERR: atom 59 ARG QH1 not found in molecular structure %READC-ERR: atom 59 ARG 1HH2 not found in molecular structure %READC-ERR: atom 59 ARG 2HH2 not found in molecular structure %READC-ERR: atom 59 ARG QH2 not found in molecular structure %READC-ERR: atom 60 ALA QB not found in molecular structure %READC-ERR: atom 60 ALA 1HB not found in molecular structure %READC-ERR: atom 60 ALA 2HB not found in molecular structure %READC-ERR: atom 60 ALA 3HB not found in molecular structure %READC-ERR: atom 61 ALA QB not found in molecular structure %READC-ERR: atom 61 ALA 1HB not found in molecular structure %READC-ERR: atom 61 ALA 2HB not found in molecular structure %READC-ERR: atom 61 ALA 3HB not found in molecular structure %READC-ERR: atom 62 GLY 1HA not found in molecular structure %READC-ERR: atom 62 GLY 2HA not found in molecular structure %READC-ERR: atom 62 GLY QA not found in molecular structure %READC-ERR: atom 63 MET 2HB not found in molecular structure %READC-ERR: atom 63 MET 3HB not found in molecular structure %READC-ERR: atom 63 MET QB not found in molecular structure %READC-ERR: atom 63 MET 2HG not found in molecular structure %READC-ERR: atom 63 MET 3HG not found in molecular structure %READC-ERR: atom 63 MET QG not found in molecular structure %READC-ERR: atom 63 MET QE not found in molecular structure %READC-ERR: atom 63 MET 1HE not found in molecular structure %READC-ERR: atom 63 MET 2HE not found in molecular structure %READC-ERR: atom 63 MET 3HE not found in molecular structure %READC-ERR: atom 64 GLY 1HA not found in molecular structure %READC-ERR: atom 64 GLY 2HA not found in molecular structure %READC-ERR: atom 64 GLY QA not found in molecular structure %READC-ERR: atom 65 SER 2HB not found in molecular structure %READC-ERR: atom 65 SER 3HB not found in molecular structure %READC-ERR: atom 65 SER QB not found in molecular structure %READC-ERR: atom 66 TYR 2HB not found in molecular structure %READC-ERR: atom 66 TYR 3HB not found in molecular structure %READC-ERR: atom 66 TYR QB not found in molecular structure %READC-ERR: atom 66 TYR QD not found in molecular structure %READC-ERR: atom 66 TYR QE not found in molecular structure %READC-ERR: atom 66 TYR QR not found in molecular structure %READC-ERR: atom 67 VAL QG1 not found in molecular structure %READC-ERR: atom 67 VAL QG2 not found in molecular structure %READC-ERR: atom 67 VAL 1HG1 not found in molecular structure %READC-ERR: atom 67 VAL 2HG1 not found in molecular structure %READC-ERR: atom 67 VAL 3HG1 not found in molecular structure %READC-ERR: atom 67 VAL 1HG2 not found in molecular structure %READC-ERR: atom 67 VAL 2HG2 not found in molecular structure %READC-ERR: atom 67 VAL 3HG2 not found in molecular structure %READC-ERR: atom 67 VAL QQG not found in molecular structure %READC-ERR: atom 67 VAL 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 ( $log_level = verbose ) then CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end CNSsolve> end if CNSsolve> CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1042 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 326 atoms have been selected out of 1042 CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 512 atoms have been selected out of 1042 SHOW: sum over selected elements = 512.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 512.000 (real) CNSsolve> CNSsolve> !evaluate ($tobuild=0) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 530 atoms have been selected out of 1042 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 512 atoms have been selected out of 1042 SHOW: sum over selected elements = 512.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 512.000 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 67 atoms have been selected out of 1042 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 2.968111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.96811 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -0.297778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.297778 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -1.717333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.71733 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 15.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 0.464250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.464250 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -1.496500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.49650 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -4.093875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.09388 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 29.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 2.681300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.68130 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -3.918500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.91850 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -7.128500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.12850 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 43.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 5.209571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.20957 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -4.502286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.50229 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -4.086000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.08600 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 53.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 6.694727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.69473 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -8.275545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.27555 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -3.826727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.82673 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 68.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 9.577667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.57767 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -4.874667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.87467 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -3.816500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.81650 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 88.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 10.001300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.0013 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -4.159600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.15960 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 1.583400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.58340 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 12.145250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.1453 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -0.833625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.833625 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 0.814375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.814375 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 114.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 12.158400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.1584 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -0.249600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.249600 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 5.129500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.12950 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 126.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 13.823000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.8230 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -3.871273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.87127 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 5.308091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.30809 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 145.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 17.587125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.5871 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -4.710625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.71063 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 3.458000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.45800 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 159.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 17.082200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.0822 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -6.600800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.60080 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 0.171400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.171400 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 166.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 14.150800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.1508 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -6.472600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.47260 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -0.244000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.244000 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 173.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 13.332800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.3328 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -8.601600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.60160 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 1.780800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.78080 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 180.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 13.100636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.1006 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -10.889273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.8893 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -1.162455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.16245 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 199.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 17.019800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.0198 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -11.836467 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.8365 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -0.833133 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.833133 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 217.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 14.855286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.8553 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -12.445286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.4453 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 4.658429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.65843 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 241.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 18.670375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.6704 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -15.535000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.5350 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 7.364875 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.36488 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 251.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 15.033000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.0330 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -16.986818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.9868 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 8.834636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.83464 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 270.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 18.424143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.4241 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -18.818286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.8183 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 11.196143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.1961 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 280.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 20.096500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.0965 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -15.635625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.6356 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 11.779000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.7790 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 290.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 17.060143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.0601 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -13.576143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.5761 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 11.660429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.6604 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 300.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 20.576214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.5762 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -10.934071 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.9341 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 10.939929 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.9399 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 324.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 15.855737 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.8557 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -8.353053 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.35305 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 6.735579 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.73558 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 345.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 21.609333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.6093 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -10.603556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -10.6036 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 4.471944 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.47194 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 365.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 22.285091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.2851 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -6.398273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.39827 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 0.315727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.315727 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 384.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 21.776100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.7761 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -9.005100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.00510 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -2.032000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.03200 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 396.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 20.997556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.9976 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -13.688111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.6881 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -2.318556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.31856 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 407.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 24.806545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.8065 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -13.458455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.4585 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -3.546000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.54600 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 421.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 25.801700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.8017 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -11.530400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -11.5304 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 0.332400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.332400 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 22.141545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.1415 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -14.655545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.6555 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 2.304364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.30436 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 454.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 24.745545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.7455 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -17.329000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.3290 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -0.672727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.672727 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 476.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 27.844273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.8443 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -15.705545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.7055 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 1.306455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.30645 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 490.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 25.355600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.3556 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -15.681333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.6813 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 6.747067 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.74707 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 507.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 23.570556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.5706 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -19.141778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.1418 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 4.417556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.41756 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 527.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 30.990214 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.9902 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -19.765000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.7650 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 3.565929 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.56593 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 551.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 29.517556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.5176 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -19.547778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.5478 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 8.738000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.73800 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 31.395000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.3950 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -23.904364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.9044 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 10.272455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.2725 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 584.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 29.173300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.1733 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -22.580500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -22.5805 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 13.433300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.4333 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 596.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 24.344800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.3448 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -20.577067 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.5771 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 10.704533 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.7045 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 613.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 26.162636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.1626 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -24.312182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.3122 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 7.911000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.91100 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 635.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 27.093727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.0937 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -26.734818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.7348 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 13.428636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.4286 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 657.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 23.514429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.5144 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -24.403714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.4037 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 16.389000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.3890 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 681.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 21.140818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.1408 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -24.624273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.6243 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 10.882000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.8820 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 700.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 21.652818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.6528 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -30.311000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.3110 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 12.069455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.0695 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 722.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 22.080727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.0807 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -28.423818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.4238 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 16.784364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.7844 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 739.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 18.158182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.1582 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -25.051727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.0517 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 15.605000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.6050 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 758.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 16.145333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.1453 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -29.096667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.0967 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 14.115222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.1152 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 769.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 14.325800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.3258 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -27.138700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.1387 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 11.080300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.0803 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 785.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 16.488091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.4881 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -27.778000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.7780 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 7.334636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.33464 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 800.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 16.049125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.0491 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -32.130875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.1309 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 7.782500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.78250 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 814.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 17.930421 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.9304 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -36.174842 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.1748 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 5.661895 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.66189 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 835.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 20.678222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.6782 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -30.919111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.9191 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 3.255222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.25522 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 846.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 24.170455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.1705 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -30.146636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.1466 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 0.195091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.195091 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 863.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 27.323909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.3239 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -33.234545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -33.2345 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 1.711091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.71109 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 878.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 23.598636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.5986 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -36.959545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.9595 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 1.116545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 1.11655 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 893.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 21.468286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.4683 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -35.178714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.1787 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -2.178143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.17814 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 903.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 23.592000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.5920 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -32.705091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.7051 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -4.957455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.95745 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 918.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 24.675286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.6753 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -36.725429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -36.7254 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -8.393929 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.39393 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 942.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 28.085286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.0853 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -35.143857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -35.1439 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -9.636857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.63686 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 952.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 30.044857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.0449 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -37.825429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.8254 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -10.967714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.9677 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 962.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 30.132800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.1328 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -38.319800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -38.3198 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -14.220600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.2206 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 969.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 32.129500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.1295 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -37.490600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -37.4906 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -17.584200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.5842 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 986.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 32.313000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.3130 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -39.824600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -39.8246 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -20.291000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.2910 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1042 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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 34.020444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.0204 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -40.207556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -40.2076 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -23.313222 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -23.3132 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1004.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 37.284947 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.2849 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -43.762789 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -43.7628 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -26.837053 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -26.8371 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1042 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1025.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 37.517333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 37.5173 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -41.528778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -41.5288 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -29.830111 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -29.8301 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1042 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 $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> CNSsolve> evaluate ($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: 512 atoms have been selected out of 1042 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 512 atoms have been selected out of 1042 SELRPN: 1042 atoms have been selected out of 1042 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= 1536 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 512 exclusions and 0 interactions(1-4) %atoms " -10 -LEU -HD11" and " -10 -LEU -HD21" only 0.07 A apart %atoms " -19 -LEU -HB2 " and " -19 -LEU -HD11" only 0.05 A apart %atoms " -31 -LEU -HD11" and " -31 -LEU -HD22" only 0.09 A apart %atoms " -33 -THR -HB " and " -33 -THR -HG23" only 0.09 A apart %atoms " -45 -LYS -HN " and " -45 -LYS -HE2 " only 0.10 A apart %atoms " -49 -VAL -HG11" and " -49 -VAL -HG22" only 0.04 A apart %atoms " -49 -VAL -HG12" and " -49 -VAL -HG13" only 0.02 A apart %atoms " -53 -SER -HN " and " -53 -SER -HB1 " only 0.09 A apart %atoms " -61 -ALA -CA " and " -61 -ALA -HB1 " only 0.08 A apart %atoms " -67 -VAL -HN " and " -67 -VAL -OT2 " only 0.06 A apart NBONDS: found 40565 intra-atom interactions NBONDS: found 10 nonbonded violations NBONDS: found 37788 intra-atom interactions %atoms " -31 -LEU -HB2 " and " -31 -LEU -HG " only 0.08 A apart NBONDS: found 35568 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 33942 intra-atom interactions NBONDS: found 33548 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =299962.694 grad(E)=655.919 E(BOND)=66197.270 E(ANGL)=136563.195 | | E(VDW )=97202.230 | ------------------------------------------------------------------------------- NBONDS: found 33927 intra-atom interactions NBONDS: found 34115 intra-atom interactions NBONDS: found 34071 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =99779.963 grad(E)=341.397 E(BOND)=13704.837 E(ANGL)=34537.356 | | E(VDW )=51537.770 | ------------------------------------------------------------------------------- NBONDS: found 34025 intra-atom interactions NBONDS: found 33997 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =88485.049 grad(E)=329.773 E(BOND)=12759.663 E(ANGL)=28877.335 | | E(VDW )=46848.051 | ------------------------------------------------------------------------------- NBONDS: found 33945 intra-atom interactions NBONDS: found 33966 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =86913.647 grad(E)=326.003 E(BOND)=12889.691 E(ANGL)=28088.634 | | E(VDW )=45935.322 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =86714.696 grad(E)=326.196 E(BOND)=12896.194 E(ANGL)=28091.443 | | E(VDW )=45727.059 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 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)=343543.520 E(kin)=475.307 temperature=311.439 | | Etotal =343068.213 grad(E)=794.996 E(BOND)=12896.194 E(ANGL)=28091.443 | | E(IMPR)=302080.576 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=211941.508 E(kin)=40091.718 temperature=26269.622 | | Etotal =171849.791 grad(E)=432.788 E(BOND)=27226.233 E(ANGL)=70174.833 | | E(IMPR)=74448.725 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.26713 -20.16344 2.21808 velocity [A/ps] : -1.35098 -1.09248 1.40266 ang. mom. [amu A/ps] : -36373.26352 -15422.06361 69043.78614 kin. ener. [Kcal/mol] : 61.01548 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 1536 NBONDS: found 33570 intra-atom interactions NBONDS: found 33638 intra-atom interactions NBONDS: found 33620 intra-atom interactions NBONDS: found 33616 intra-atom interactions NBONDS: found 33681 intra-atom interactions NBONDS: found 33643 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =149400.752 grad(E)=440.553 E(BOND)=30237.410 E(ANGL)=43097.406 | | E(IMPR)=50469.742 E(VDW )=25596.194 | ------------------------------------------------------------------------------- NBONDS: found 33839 intra-atom interactions NBONDS: found 33777 intra-atom interactions NBONDS: found 33780 intra-atom interactions NBONDS: found 33766 intra-atom interactions NBONDS: found 33447 intra-atom interactions NBONDS: found 33706 intra-atom interactions NBONDS: found 33675 intra-atom interactions NBONDS: found 33700 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =90805.821 grad(E)=290.735 E(BOND)=11467.111 E(ANGL)=15650.366 | | E(IMPR)=36388.790 E(VDW )=27299.555 | ------------------------------------------------------------------------------- NBONDS: found 33709 intra-atom interactions NBONDS: found 33709 intra-atom interactions NBONDS: found 33746 intra-atom interactions NBONDS: found 33727 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =75058.307 grad(E)=277.493 E(BOND)=12003.605 E(ANGL)=11683.287 | | E(IMPR)=26628.880 E(VDW )=24742.535 | ------------------------------------------------------------------------------- NBONDS: found 33743 intra-atom interactions NBONDS: found 33732 intra-atom interactions NBONDS: found 33727 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =64758.881 grad(E)=272.781 E(BOND)=11111.910 E(ANGL)=8929.346 | | E(IMPR)=20574.346 E(VDW )=24143.279 | ------------------------------------------------------------------------------- NBONDS: found 33739 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =59828.368 grad(E)=277.315 E(BOND)=11286.550 E(ANGL)=7615.883 | | E(IMPR)=17162.430 E(VDW )=23763.504 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 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)=60307.922 E(kin)=479.554 temperature=314.222 | | Etotal =59828.368 grad(E)=277.315 E(BOND)=11286.550 E(ANGL)=7615.883 | | E(IMPR)=17162.430 E(VDW )=23763.504 | ------------------------------------------------------------------------------- NBONDS: found 33716 intra-atom interactions NBONDS: found 33715 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=58771.856 E(kin)=744.916 temperature=488.097 | | Etotal =58026.941 grad(E)=269.147 E(BOND)=11099.666 E(ANGL)=6435.747 | | E(IMPR)=16897.010 E(VDW )=23594.518 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.25428 -20.16977 2.23352 velocity [A/ps] : 0.04405 0.03469 -0.26139 ang. mom. [amu A/ps] : -10719.24893 14097.76715 -17575.51949 kin. ener. [Kcal/mol] : 0.87457 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= 1536 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 1682 exclusions and 0 interactions(1-4) NBONDS: found 32535 intra-atom interactions NBONDS: found 32991 intra-atom interactions NBONDS: found 32973 intra-atom interactions NBONDS: found 32851 intra-atom interactions NBONDS: found 32957 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =17281.014 grad(E)=108.364 E(BOND)=820.973 E(ANGL)=7110.400 | | E(IMPR)=9346.903 E(VDW )=2.738 | ------------------------------------------------------------------------------- NBONDS: found 32912 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =14269.269 grad(E)=58.693 E(BOND)=532.480 E(ANGL)=4337.544 | | E(IMPR)=9398.939 E(VDW )=0.306 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =14269.267 grad(E)=58.693 E(BOND)=532.480 E(ANGL)=4337.541 | | E(IMPR)=9398.940 E(VDW )=0.306 | ------------------------------------------------------------------------------- POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 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)=14738.879 E(kin)=469.612 temperature=307.708 | | Etotal =14269.267 grad(E)=58.693 E(BOND)=532.480 E(ANGL)=4337.541 | | E(IMPR)=9398.940 E(VDW )=0.306 | ------------------------------------------------------------------------------- NBONDS: found 32925 intra-atom interactions NBONDS: found 32937 intra-atom interactions NBONDS: found 32943 intra-atom interactions NBONDS: found 32957 intra-atom interactions NBONDS: found 32933 intra-atom interactions NBONDS: found 32997 intra-atom interactions NBONDS: found 32968 intra-atom interactions NBONDS: found 33018 intra-atom interactions NBONDS: found 33051 intra-atom interactions NBONDS: found 33008 intra-atom interactions NBONDS: found 33022 intra-atom interactions NBONDS: found 33033 intra-atom interactions NBONDS: found 33034 intra-atom interactions NBONDS: found 33036 intra-atom interactions NBONDS: found 33034 intra-atom interactions NBONDS: found 32986 intra-atom interactions NBONDS: found 32939 intra-atom interactions NBONDS: found 32941 intra-atom interactions NBONDS: found 32954 intra-atom interactions NBONDS: found 32966 intra-atom interactions NBONDS: found 32961 intra-atom interactions NBONDS: found 32971 intra-atom interactions NBONDS: found 32976 intra-atom interactions NBONDS: found 32948 intra-atom interactions NBONDS: found 32939 intra-atom interactions NBONDS: found 32948 intra-atom interactions NBONDS: found 32968 intra-atom interactions NBONDS: found 32991 intra-atom interactions NBONDS: found 33007 intra-atom interactions NBONDS: found 33010 intra-atom interactions NBONDS: found 32995 intra-atom interactions NBONDS: found 32982 intra-atom interactions NBONDS: found 32962 intra-atom interactions NBONDS: found 32953 intra-atom interactions NBONDS: found 32960 intra-atom interactions NBONDS: found 32963 intra-atom interactions NBONDS: found 32968 intra-atom interactions NBONDS: found 32983 intra-atom interactions NBONDS: found 32980 intra-atom interactions NBONDS: found 32961 intra-atom interactions NBONDS: found 32952 intra-atom interactions NBONDS: found 32961 intra-atom interactions NBONDS: found 32991 intra-atom interactions NBONDS: found 32990 intra-atom interactions NBONDS: found 32994 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=6857.270 E(kin)=1563.528 temperature=1024.483 | | Etotal =5293.742 grad(E)=112.641 E(BOND)=560.057 E(ANGL)=2030.893 | | E(IMPR)=2702.655 E(VDW )=0.137 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 21.25094 -20.18375 2.23826 velocity [A/ps] : -0.17540 0.39968 0.08684 ang. mom. [amu A/ps] : 5435.62824 -72219.30224 52410.14872 kin. ener. [Kcal/mol] : 2.42354 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= 1536 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 1682 exclusions and 0 interactions(1-4) NBONDS: found 32987 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =3906.182 grad(E)=68.516 E(BOND)=32.867 E(ANGL)=2131.107 | | E(DIHE)=38.421 E(IMPR)=1663.432 E(VDW )=40.355 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =3906.182 grad(E)=68.516 E(BOND)=32.867 E(ANGL)=2131.107 | | E(DIHE)=38.421 E(IMPR)=1663.432 E(VDW )=40.355 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =3906.182 grad(E)=68.516 E(BOND)=32.867 E(ANGL)=2131.107 | | E(DIHE)=38.421 E(IMPR)=1663.432 E(VDW )=40.355 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =3906.182 grad(E)=68.516 E(BOND)=32.867 E(ANGL)=2131.107 | | E(DIHE)=38.421 E(IMPR)=1663.432 E(VDW )=40.355 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =3906.182 grad(E)=68.516 E(BOND)=32.867 E(ANGL)=2131.107 | | E(DIHE)=38.421 E(IMPR)=1663.432 E(VDW )=40.355 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =3906.182 grad(E)=68.516 E(BOND)=32.867 E(ANGL)=2131.107 | | E(DIHE)=38.421 E(IMPR)=1663.432 E(VDW )=40.355 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0000 ----------------------- | Etotal =3906.182 grad(E)=68.516 E(BOND)=32.867 E(ANGL)=2131.107 | | E(DIHE)=38.421 E(IMPR)=1663.432 E(VDW )=40.355 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0000 ----------------------- | Etotal =3906.182 grad(E)=68.516 E(BOND)=32.867 E(ANGL)=2131.107 | | E(DIHE)=38.421 E(IMPR)=1663.432 E(VDW )=40.355 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0000 ----------------------- | Etotal =3906.182 grad(E)=68.516 E(BOND)=32.867 E(ANGL)=2131.107 | | E(DIHE)=38.421 E(IMPR)=1663.432 E(VDW )=40.355 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0000 ----------------------- | Etotal =3906.182 grad(E)=68.516 E(BOND)=32.867 E(ANGL)=2131.107 | | E(DIHE)=38.421 E(IMPR)=1663.432 E(VDW )=40.355 | ------------------------------------------------------------------------------- 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: 512 atoms have been selected out of 1042 CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 512 atoms have been selected out of 1042 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$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)=4349.407 E(kin)=443.225 temperature=290.418 | | Etotal =3906.182 grad(E)=68.516 E(BOND)=32.867 E(ANGL)=2131.107 | | E(DIHE)=38.421 E(IMPR)=1663.432 E(VDW )=40.355 | ------------------------------------------------------------------------------- NBONDS: found 33003 intra-atom interactions NBONDS: found 33012 intra-atom interactions NBONDS: found 33010 intra-atom interactions NBONDS: found 33004 intra-atom interactions NBONDS: found 32977 intra-atom interactions NBONDS: found 32974 intra-atom interactions NBONDS: found 32968 intra-atom interactions NBONDS: found 32965 intra-atom interactions NBONDS: found 32967 intra-atom interactions NBONDS: found 32973 intra-atom interactions NBONDS: found 33004 intra-atom interactions NBONDS: found 33003 intra-atom interactions NBONDS: found 33014 intra-atom interactions NBONDS: found 32975 intra-atom interactions NBONDS: found 32961 intra-atom interactions NBONDS: found 32935 intra-atom interactions NBONDS: found 32949 intra-atom interactions NBONDS: found 32947 intra-atom interactions NBONDS: found 32933 intra-atom interactions NBONDS: found 32950 intra-atom interactions NBONDS: found 32938 intra-atom interactions NBONDS: found 32994 intra-atom interactions NBONDS: found 33037 intra-atom interactions NBONDS: found 33068 intra-atom interactions NBONDS: found 33057 intra-atom interactions NBONDS: found 33024 intra-atom interactions NBONDS: found 32988 intra-atom interactions NBONDS: found 32934 intra-atom interactions NBONDS: found 32903 intra-atom interactions NBONDS: found 32885 intra-atom interactions NBONDS: found 32870 intra-atom interactions NBONDS: found 32870 intra-atom interactions NBONDS: found 32880 intra-atom interactions NBONDS: found 32917 intra-atom interactions NBONDS: found 32959 intra-atom interactions NBONDS: found 32985 intra-atom interactions NBONDS: found 33037 intra-atom interactions NBONDS: found 33072 intra-atom interactions NBONDS: found 33071 intra-atom interactions NBONDS: found 33033 intra-atom interactions NBONDS: found 33002 intra-atom interactions NBONDS: found 32950 intra-atom interactions NBONDS: found 32912 intra-atom interactions NBONDS: found 32888 intra-atom interactions NBONDS: found 32871 intra-atom interactions NBONDS: found 32865 intra-atom interactions NBONDS: found 32863 intra-atom interactions NBONDS: found 32877 intra-atom interactions NBONDS: found 32902 intra-atom interactions NBONDS: found 32929 intra-atom interactions NBONDS: found 32974 intra-atom interactions NBONDS: found 32997 intra-atom interactions NBONDS: found 33024 intra-atom interactions NBONDS: found 33022 intra-atom interactions NBONDS: found 33003 intra-atom interactions NBONDS: found 32998 intra-atom interactions NBONDS: found 32979 intra-atom interactions NBONDS: found 32972 intra-atom interactions NBONDS: found 32939 intra-atom interactions NBONDS: found 32919 intra-atom interactions NBONDS: found 32923 intra-atom interactions NBONDS: found 32922 intra-atom interactions NBONDS: found 32929 intra-atom interactions NBONDS: found 32934 intra-atom interactions NBONDS: found 32951 intra-atom interactions NBONDS: found 32956 intra-atom interactions NBONDS: found 32982 intra-atom interactions NBONDS: found 32991 intra-atom interactions NBONDS: found 32994 intra-atom interactions NBONDS: found 32998 intra-atom interactions NBONDS: found 32998 intra-atom interactions NBONDS: found 32965 intra-atom interactions NBONDS: found 32952 intra-atom interactions NBONDS: found 32935 intra-atom interactions NBONDS: found 32933 intra-atom interactions NBONDS: found 32929 intra-atom interactions NBONDS: found 32910 intra-atom interactions NBONDS: found 32912 intra-atom interactions NBONDS: found 32908 intra-atom interactions NBONDS: found 32920 intra-atom interactions NBONDS: found 32919 intra-atom interactions NBONDS: found 32924 intra-atom interactions NBONDS: found 32928 intra-atom interactions NBONDS: found 32945 intra-atom interactions NBONDS: found 32938 intra-atom interactions NBONDS: found 32932 intra-atom interactions NBONDS: found 32925 intra-atom interactions NBONDS: found 32921 intra-atom interactions NBONDS: found 32917 intra-atom interactions NBONDS: found 32904 intra-atom interactions NBONDS: found 32918 intra-atom interactions NBONDS: found 32929 intra-atom interactions NBONDS: found 32928 intra-atom interactions NBONDS: found 32948 intra-atom interactions NBONDS: found 32946 intra-atom interactions NBONDS: found 32951 intra-atom interactions NBONDS: found 32959 intra-atom interactions NBONDS: found 32948 intra-atom interactions NBONDS: found 32954 intra-atom interactions NBONDS: found 32959 intra-atom interactions NBONDS: found 32936 intra-atom interactions NBONDS: found 32934 intra-atom interactions NBONDS: found 32952 intra-atom interactions NBONDS: found 32948 intra-atom interactions NBONDS: found 32941 intra-atom interactions NBONDS: found 32980 intra-atom interactions NBONDS: found 32980 intra-atom interactions NBONDS: found 32974 intra-atom interactions NBONDS: found 32979 intra-atom interactions NBONDS: found 33002 intra-atom interactions NBONDS: found 32982 intra-atom interactions NBONDS: found 32939 intra-atom interactions NBONDS: found 32912 intra-atom interactions NBONDS: found 32898 intra-atom interactions NBONDS: found 32905 intra-atom interactions NBONDS: found 32920 intra-atom interactions NBONDS: found 32940 intra-atom interactions NBONDS: found 32950 intra-atom interactions NBONDS: found 32985 intra-atom interactions NBONDS: found 32989 intra-atom interactions NBONDS: found 32977 intra-atom interactions NBONDS: found 32955 intra-atom interactions NBONDS: found 32955 intra-atom interactions NBONDS: found 32931 intra-atom interactions NBONDS: found 32889 intra-atom interactions NBONDS: found 32870 intra-atom interactions NBONDS: found 32880 intra-atom interactions NBONDS: found 32877 intra-atom interactions NBONDS: found 32896 intra-atom interactions NBONDS: found 32913 intra-atom interactions NBONDS: found 32936 intra-atom interactions NBONDS: found 32957 intra-atom interactions NBONDS: found 32973 intra-atom interactions NBONDS: found 32991 intra-atom interactions NBONDS: found 33001 intra-atom interactions NBONDS: found 32958 intra-atom interactions NBONDS: found 32926 intra-atom interactions NBONDS: found 32895 intra-atom interactions NBONDS: found 32898 intra-atom interactions NBONDS: found 32928 intra-atom interactions NBONDS: found 32934 intra-atom interactions NBONDS: found 32941 intra-atom interactions NBONDS: found 32946 intra-atom interactions NBONDS: found 32939 intra-atom interactions NBONDS: found 32938 intra-atom interactions NBONDS: found 32937 intra-atom interactions NBONDS: found 32939 intra-atom interactions NBONDS: found 32951 intra-atom interactions NBONDS: found 32960 intra-atom interactions NBONDS: found 32958 intra-atom interactions NBONDS: found 32953 intra-atom interactions NBONDS: found 32912 intra-atom interactions NBONDS: found 32915 intra-atom interactions NBONDS: found 32935 intra-atom interactions NBONDS: found 32851 intra-atom interactions NBONDS: found 32834 intra-atom interactions NBONDS: found 32844 intra-atom interactions NBONDS: found 32873 intra-atom interactions NBONDS: found 32970 intra-atom interactions NBONDS: found 32992 intra-atom interactions NBONDS: found 32916 intra-atom interactions NBONDS: found 32890 intra-atom interactions NBONDS: found 32871 intra-atom interactions NBONDS: found 32835 intra-atom interactions NBONDS: found 32828 intra-atom interactions NBONDS: found 32865 intra-atom interactions NBONDS: found 32929 intra-atom interactions NBONDS: found 32887 intra-atom interactions NBONDS: found 32845 intra-atom interactions NBONDS: found 32877 intra-atom interactions NBONDS: found 32944 intra-atom interactions NBONDS: found 32971 intra-atom interactions NBONDS: found 32922 intra-atom interactions NBONDS: found 32888 intra-atom interactions NBONDS: found 32884 intra-atom interactions NBONDS: found 32865 intra-atom interactions NBONDS: found 32846 intra-atom interactions NBONDS: found 32827 intra-atom interactions NBONDS: found 32851 intra-atom interactions NBONDS: found 32917 intra-atom interactions NBONDS: found 32919 intra-atom interactions NBONDS: found 32883 intra-atom interactions NBONDS: found 32862 intra-atom interactions NBONDS: found 32913 intra-atom interactions NBONDS: found 32953 intra-atom interactions NBONDS: found 32929 intra-atom interactions NBONDS: found 32903 intra-atom interactions NBONDS: found 32890 intra-atom interactions NBONDS: found 32894 intra-atom interactions NBONDS: found 32882 intra-atom interactions NBONDS: found 32871 intra-atom interactions NBONDS: found 32882 intra-atom interactions NBONDS: found 32916 intra-atom interactions NBONDS: found 32952 intra-atom interactions NBONDS: found 32950 intra-atom interactions NBONDS: found 32938 intra-atom interactions NBONDS: found 32922 intra-atom interactions NBONDS: found 32929 intra-atom interactions NBONDS: found 32946 intra-atom interactions NBONDS: found 32939 intra-atom interactions NBONDS: found 32907 intra-atom interactions NBONDS: found 32876 intra-atom interactions NBONDS: found 32850 intra-atom interactions NBONDS: found 32858 intra-atom interactions NBONDS: found 32890 intra-atom interactions NBONDS: found 32927 intra-atom interactions NBONDS: found 32954 intra-atom interactions NBONDS: found 32993 intra-atom interactions NBONDS: found 32991 intra-atom interactions NBONDS: found 32971 intra-atom interactions NBONDS: found 32942 intra-atom interactions NBONDS: found 32951 intra-atom interactions NBONDS: found 32946 intra-atom interactions NBONDS: found 32909 intra-atom interactions NBONDS: found 32882 intra-atom interactions NBONDS: found 32848 intra-atom interactions NBONDS: found 32832 intra-atom interactions NBONDS: found 32827 intra-atom interactions NBONDS: found 32851 intra-atom interactions NBONDS: found 32885 intra-atom interactions NBONDS: found 32922 intra-atom interactions NBONDS: found 32941 intra-atom interactions NBONDS: found 32954 intra-atom interactions NBONDS: found 32977 intra-atom interactions NBONDS: found 32978 intra-atom interactions NBONDS: found 32977 intra-atom interactions NBONDS: found 32951 intra-atom interactions NBONDS: found 32925 intra-atom interactions NBONDS: found 32888 intra-atom interactions NBONDS: found 32858 intra-atom interactions NBONDS: found 32879 intra-atom interactions NBONDS: found 32885 intra-atom interactions NBONDS: found 32900 intra-atom interactions NBONDS: found 32919 intra-atom interactions NBONDS: found 32952 intra-atom interactions NBONDS: found 32966 intra-atom interactions NBONDS: found 32973 intra-atom interactions NBONDS: found 32961 intra-atom interactions NBONDS: found 32958 intra-atom interactions NBONDS: found 32969 intra-atom interactions NBONDS: found 32955 intra-atom interactions NBONDS: found 32929 intra-atom interactions NBONDS: found 32919 intra-atom interactions NBONDS: found 32911 intra-atom interactions NBONDS: found 32897 intra-atom interactions NBONDS: found 32887 intra-atom interactions NBONDS: found 32890 intra-atom interactions NBONDS: found 32903 intra-atom interactions NBONDS: found 32915 intra-atom interactions NBONDS: found 32948 intra-atom interactions NBONDS: found 32987 intra-atom interactions NBONDS: found 33009 intra-atom interactions NBONDS: found 33031 intra-atom interactions NBONDS: found 33020 intra-atom interactions NBONDS: found 32992 intra-atom interactions NBONDS: found 32967 intra-atom interactions NBONDS: found 32935 intra-atom interactions NBONDS: found 32913 intra-atom interactions NBONDS: found 32891 intra-atom interactions NBONDS: found 32886 intra-atom interactions NBONDS: found 32885 intra-atom interactions NBONDS: found 32887 intra-atom interactions NBONDS: found 32891 intra-atom interactions NBONDS: found 32900 intra-atom interactions NBONDS: found 32921 intra-atom interactions NBONDS: found 32939 intra-atom interactions NBONDS: found 32941 intra-atom interactions NBONDS: found 32926 intra-atom interactions NBONDS: found 32913 intra-atom interactions NBONDS: found 32905 intra-atom interactions NBONDS: found 32900 intra-atom interactions NBONDS: found 32911 intra-atom interactions NBONDS: found 32943 intra-atom interactions NBONDS: found 32950 intra-atom interactions NBONDS: found 32960 intra-atom interactions NBONDS: found 32961 intra-atom interactions NBONDS: found 32983 intra-atom interactions NBONDS: found 32989 intra-atom interactions NBONDS: found 32996 intra-atom interactions NBONDS: found 32989 intra-atom interactions NBONDS: found 32960 intra-atom interactions NBONDS: found 32935 intra-atom interactions NBONDS: found 32926 intra-atom interactions NBONDS: found 32952 intra-atom interactions NBONDS: found 32981 intra-atom interactions NBONDS: found 32989 intra-atom interactions NBONDS: found 32989 intra-atom interactions NBONDS: found 32983 intra-atom interactions NBONDS: found 32954 intra-atom interactions NBONDS: found 32934 intra-atom interactions NBONDS: found 32914 intra-atom interactions NBONDS: found 32871 intra-atom interactions NBONDS: found 32861 intra-atom interactions NBONDS: found 32855 intra-atom interactions NBONDS: found 32867 intra-atom interactions NBONDS: found 32885 intra-atom interactions NBONDS: found 32912 intra-atom interactions NBONDS: found 32930 intra-atom interactions NBONDS: found 32941 intra-atom interactions NBONDS: found 32964 intra-atom interactions NBONDS: found 32977 intra-atom interactions NBONDS: found 32962 intra-atom interactions NBONDS: found 32943 intra-atom interactions NBONDS: found 32934 intra-atom interactions NBONDS: found 32916 intra-atom interactions NBONDS: found 32895 intra-atom interactions NBONDS: found 32894 intra-atom interactions NBONDS: found 32910 intra-atom interactions NBONDS: found 32918 intra-atom interactions NBONDS: found 32925 intra-atom interactions NBONDS: found 32939 intra-atom interactions NBONDS: found 32957 intra-atom interactions NBONDS: found 32976 intra-atom interactions NBONDS: found 32965 intra-atom interactions NBONDS: found 32954 intra-atom interactions NBONDS: found 32926 intra-atom interactions NBONDS: found 32900 intra-atom interactions NBONDS: found 32890 intra-atom interactions NBONDS: found 32883 intra-atom interactions NBONDS: found 32892 intra-atom interactions NBONDS: found 32906 intra-atom interactions NBONDS: found 32917 intra-atom interactions NBONDS: found 32925 intra-atom interactions NBONDS: found 32927 intra-atom interactions NBONDS: found 32908 intra-atom interactions NBONDS: found 32916 intra-atom interactions NBONDS: found 32920 intra-atom interactions NBONDS: found 32935 intra-atom interactions NBONDS: found 32943 intra-atom interactions NBONDS: found 32925 intra-atom interactions NBONDS: found 32915 intra-atom interactions NBONDS: found 32919 intra-atom interactions NBONDS: found 32922 intra-atom interactions NBONDS: found 32935 intra-atom interactions NBONDS: found 32941 intra-atom interactions NBONDS: found 32950 intra-atom interactions NBONDS: found 32950 intra-atom interactions NBONDS: found 32947 intra-atom interactions NBONDS: found 32941 intra-atom interactions NBONDS: found 32942 intra-atom interactions NBONDS: found 32931 intra-atom interactions NBONDS: found 32927 intra-atom interactions NBONDS: found 32915 intra-atom interactions NBONDS: found 32914 intra-atom interactions NBONDS: found 32930 intra-atom interactions NBONDS: found 32946 intra-atom interactions NBONDS: found 32953 intra-atom interactions NBONDS: found 32957 intra-atom interactions NBONDS: found 32952 intra-atom interactions NBONDS: found 32943 intra-atom interactions NBONDS: found 32938 intra-atom interactions NBONDS: found 32930 intra-atom interactions NBONDS: found 32907 intra-atom interactions NBONDS: found 32900 intra-atom interactions NBONDS: found 32901 intra-atom interactions NBONDS: found 32884 intra-atom interactions NBONDS: found 32862 intra-atom interactions NBONDS: found 32854 intra-atom interactions NBONDS: found 32884 intra-atom interactions NBONDS: found 32894 intra-atom interactions NBONDS: found 32923 intra-atom interactions NBONDS: found 32937 intra-atom interactions NBONDS: found 32958 intra-atom interactions NBONDS: found 32967 intra-atom interactions NBONDS: found 32955 intra-atom interactions NBONDS: found 32939 intra-atom interactions NBONDS: found 32935 intra-atom interactions NBONDS: found 32933 intra-atom interactions NBONDS: found 32927 intra-atom interactions NBONDS: found 32900 intra-atom interactions NBONDS: found 32884 intra-atom interactions NBONDS: found 32883 intra-atom interactions NBONDS: found 32908 intra-atom interactions NBONDS: found 32925 intra-atom interactions NBONDS: found 32954 intra-atom interactions NBONDS: found 32973 intra-atom interactions NBONDS: found 32979 intra-atom interactions NBONDS: found 32979 intra-atom interactions NBONDS: found 32950 intra-atom interactions NBONDS: found 32944 intra-atom interactions NBONDS: found 32947 intra-atom interactions NBONDS: found 32936 intra-atom interactions NBONDS: found 32911 intra-atom interactions NBONDS: found 32891 intra-atom interactions NBONDS: found 32878 intra-atom interactions NBONDS: found 32882 intra-atom interactions NBONDS: found 32884 intra-atom interactions NBONDS: found 32884 intra-atom interactions NBONDS: found 32885 intra-atom interactions NBONDS: found 32896 intra-atom interactions NBONDS: found 32901 intra-atom interactions NBONDS: found 32914 intra-atom interactions NBONDS: found 32935 intra-atom interactions NBONDS: found 32969 intra-atom interactions NBONDS: found 32988 intra-atom interactions NBONDS: found 33002 intra-atom interactions NBONDS: found 32992 intra-atom interactions NBONDS: found 32981 intra-atom interactions NBONDS: found 32957 intra-atom interactions NBONDS: found 32938 intra-atom interactions NBONDS: found 32924 intra-atom interactions NBONDS: found 32919 intra-atom interactions NBONDS: found 32910 intra-atom interactions NBONDS: found 32904 intra-atom interactions NBONDS: found 32909 intra-atom interactions NBONDS: found 32905 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=40995.997 E(kin)=12053.197 temperature=7897.715 | | Etotal =28942.800 grad(E)=305.537 E(BOND)=22294.197 E(ANGL)=2370.479 | | E(DIHE)=4.415 E(IMPR)=4158.759 E(VDW )=114.951 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.01939 -21.37828 0.42093 velocity [A/ps] : 0.67544 -8.14764 0.75422 ang. mom. [amu A/ps] : 30779.95641 16254.10592 27301.02869 kin. ener. [Kcal/mol] : 43.98971 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= 1536 NBONDS: found 32925 intra-atom interactions NBONDS: found 32930 intra-atom interactions NBONDS: found 32954 intra-atom interactions NBONDS: found 32956 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =3938.455 grad(E)=70.326 E(BOND)=12.332 E(ANGL)=2097.607 | | E(DIHE)=4.414 E(IMPR)=1788.011 E(VDW )=36.090 | ------------------------------------------------------------------------------- POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> print thres=0.02 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 43 NE | 43 HE ) 1.087 0.980 0.107 11.479 1000.000 Number of violations greater 0.020: 1 RMS deviation= 0.005 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 CD | 17 NE | 17 HE ) 67.930 118.099 -50.168 383.339 500.000 ( 17 HE | 17 NE | 17 CZ ) 154.004 119.249 34.755 183.978 500.000 ( 23 CD | 23 NE | 23 HE ) 72.239 118.099 -45.860 320.321 500.000 ( 23 HE | 23 NE | 23 CZ ) 142.797 119.249 23.548 84.458 500.000 ( 36 CD | 36 NE | 36 HE ) 70.350 118.099 -47.748 347.247 500.000 ( 36 HE | 36 NE | 36 CZ ) 144.173 119.249 24.924 94.617 500.000 ( 43 CD | 43 NE | 43 HE ) 90.593 118.099 -27.506 115.234 500.000 ( 43 HE | 43 NE | 43 CZ ) 143.849 119.249 24.600 92.174 500.000 ( 59 CD | 59 NE | 59 HE ) 70.230 118.099 -47.869 349.002 500.000 ( 59 HE | 59 NE | 59 CZ ) 141.571 119.249 22.322 75.894 500.000 Number of violations greater 5.000: 10 RMS deviation= 3.431 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end SELRPN: 0 atoms have been selected out of 1042 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 1042 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 1042 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: 530 atoms have been selected out of 1042 SHOW: average of selected elements = 0.000000 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 512 atoms have been selected out of 1042 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: 512 atoms have been selected out of 1042 SHOW: sum over selected elements = 512.000000 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_2_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 671720 current use = 0 bytes HEAP: maximum overhead = 752 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 671720 bytes Maximum dynamic memory overhead: 752 bytes Program started at: 23:05:02 on 23-Mar-05 Program stopped at: 23:05:14 on 23-Mar-05 CPU time used: 12.2000 seconds ============================================================