============================================================ | | | 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: 21:03:08 on 8-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_13.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_13_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 08-03-2005 COOR>REMARK model 13 COOR>ATOM 1450 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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 2.828556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.82856 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -0.068556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.685556E-01 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -0.570000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.570000 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 0.622875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.622875 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -2.261375 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.26138 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -3.645625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.64563 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 3.088600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.08860 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -4.361900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.36190 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -6.760400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.76040 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 6.196143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.19614 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -3.684143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.68414 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -4.348286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.34829 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 8.211818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.21182 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -6.780545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.78055 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -6.138455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.13845 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 12.620833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 12.6208 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -1.565722 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.56572 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -5.787833 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.78783 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 13.231100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.2311 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -4.142300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.14230 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -1.962200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.96220 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 15.020375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.0204 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -0.525625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.525625 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -1.082500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.08250 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 16.966900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.9669 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -2.499400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.49940 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 2.115100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.11510 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 18.160182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.1602 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -5.004182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.00418 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -0.917182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.917182 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 20.972625 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.9726 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -3.448500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.44850 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -3.996375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.99638 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 18.791600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.7916 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -3.002600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.00260 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -7.094200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.09420 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 16.524400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.5244 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -4.388200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.38820 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -5.399600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.39960 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 17.956200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.9562 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -7.235400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.23540 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -5.331800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.33180 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 15.493727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 15.4937 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -8.801455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.80145 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -7.486364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.48636 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 18.858800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.8588 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -7.276000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -7.27600 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -10.255133 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.2551 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 21.536429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.5364 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -9.497286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.49729 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -6.070786 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.07079 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 25.455000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.4550 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -12.470750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.4708 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -8.171625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.17163 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 23.457909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.4579 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -15.290455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.2905 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -5.201273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.20127 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 26.791143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.7911 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -16.914286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.9143 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -7.574000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.57400 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 29.166125 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.1661 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -14.410625 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -14.4106 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -6.366125 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.36613 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 27.318571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.3186 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -13.323143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -13.3231 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -3.381429 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.38143 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 29.791714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.7917 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -9.175000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.17500 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -4.131714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.13171 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 24.713316 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.7133 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -6.601895 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.60189 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -2.165368 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.16537 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 26.508722 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.5087 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -6.537944 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.53794 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -8.281333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.28133 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 24.934545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.9345 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -0.526545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.526545 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -8.864273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.86427 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 21.865900 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 21.8659 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -2.035600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -2.03560 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -11.194100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.1941 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 20.979222 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.9792 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -5.498111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.49811 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -13.853000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.8530 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 23.067818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 23.0678 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -3.150364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.15036 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -16.234818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.2348 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 26.827700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.8277 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -3.430100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -3.43010 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -13.865200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -13.8652 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 24.942727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.9427 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -8.128545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.12855 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -12.661545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.6615 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 24.014182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 24.0142 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -8.912727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -8.91273 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -17.316636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.3166 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 28.363545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.3635 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -6.479636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.47964 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -17.483273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.4833 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 29.945867 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.9459 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -9.681267 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.68127 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -12.810067 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.8101 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = 26.957056 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 26.9571 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -12.205056 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.2051 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1042 SHOW: average of selected elements = -14.834556 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.8346 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 32.194071 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 32.1941 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -9.869286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -9.86929 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -20.015857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -20.0159 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 34.228667 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.2287 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -12.513778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -12.5138 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -15.495000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.4950 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 35.726545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 35.7265 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -16.435727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.4357 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -18.636818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -18.6368 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 36.676500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 36.6765 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -17.102500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -17.1025 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -14.327100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.3271 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = 31.119600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 31.1196 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -16.136933 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -16.1369 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 15 atoms have been selected out of 1042 SHOW: average of selected elements = -12.151133 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.1511 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 29.837636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.8376 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -18.064545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.0645 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -16.510182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -16.5102 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 34.801636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.8016 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -21.197545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.1975 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -15.834636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.8346 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 34.252643 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.2526 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -20.505714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -20.5057 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -9.751571 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.75157 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 29.042545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 29.0425 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -21.578273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.5783 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -12.177727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.1777 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 30.956091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.9561 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -25.830000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.8300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -15.796455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -15.7965 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 34.086455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 34.0865 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -26.045727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.0457 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -12.081545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.0815 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 30.419727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 30.4197 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -25.340091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -25.3401 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -8.466364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.46636 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 27.436778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 27.4368 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -27.398667 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -27.3987 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -11.433444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -11.4334 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = 28.470700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 28.4707 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -30.478100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.4781 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -14.133300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.1333 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 25.630909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 25.6309 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -29.226091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.2261 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -17.223364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -17.2234 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = 22.968250 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 22.9683 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -31.551500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.5515 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1042 SHOW: average of selected elements = -14.874250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -14.8743 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = 18.695895 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.6959 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -29.873368 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.8734 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -12.847316 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -12.8473 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = 20.414111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.4141 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -31.834444 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -31.8344 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -8.501778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -8.50178 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 17.126455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.1265 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -32.875455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -32.8755 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -5.365636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.36564 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 19.709091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.7091 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -28.174182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -28.1742 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -4.735818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.73582 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 16.645636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.6456 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -26.108091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.1081 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -7.902364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.90236 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 13.564286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.5643 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -29.168143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -29.1681 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -7.367286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.36729 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = 10.959000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.9590 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -30.312545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -30.3125 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1042 SHOW: average of selected elements = -3.992818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.99282 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = 9.043071 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.04307 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -26.793357 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -26.7934 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1042 SHOW: average of selected elements = -7.080786 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -7.08079 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 8.638143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.63814 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -24.112000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -24.1120 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -2.266286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.26629 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = 5.231000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.23100 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -23.856857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -23.8569 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1042 SHOW: average of selected elements = -2.882000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.88200 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = 2.878400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.87840 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -21.669800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -21.6698 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -4.182000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.18200 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -0.496600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.496600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -19.781000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.7810 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1042 SHOW: average of selected elements = -5.495100 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -5.49510 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -3.730000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.73000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -19.977200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -19.9772 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1042 SHOW: average of selected elements = -6.734400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.73440 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -6.946556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.94656 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -18.682778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.6828 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -6.234444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.23444 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -11.399895 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -11.3999 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -18.913526 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -18.9135 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1042 SHOW: average of selected elements = -10.531737 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -10.5317 (real) CNSsolve> CNSsolve> do (x=$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 $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -12.397000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -12.3970 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -15.697333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -15.6973 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1042 SHOW: average of selected elements = -9.870778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -9.87078 (real) CNSsolve> CNSsolve> do (x=$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 " -67 -VAL -HN " and " -67 -VAL -OT2 " only 0.06 A apart NBONDS: found 40063 intra-atom interactions NBONDS: found 9 nonbonded violations NBONDS: found 37365 intra-atom interactions NBONDS: found 34704 intra-atom interactions NBONDS: found 32564 intra-atom interactions NBONDS: found 32030 intra-atom interactions --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =300947.227 grad(E)=648.846 E(BOND)=65310.654 E(ANGL)=140005.735 | | E(VDW )=95630.838 | ------------------------------------------------------------------------------- NBONDS: found 32464 intra-atom interactions NBONDS: found 32736 intra-atom interactions NBONDS: found 32702 intra-atom interactions NBONDS: found 32659 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =97918.982 grad(E)=344.105 E(BOND)=14526.425 E(ANGL)=34754.380 | | E(VDW )=48638.176 | ------------------------------------------------------------------------------- NBONDS: found 32720 intra-atom interactions NBONDS: found 32781 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =82239.499 grad(E)=316.641 E(BOND)=12672.233 E(ANGL)=25626.461 | | E(VDW )=43940.805 | ------------------------------------------------------------------------------- NBONDS: found 32761 intra-atom interactions --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =80291.313 grad(E)=310.905 E(BOND)=12463.058 E(ANGL)=24732.324 | | E(VDW )=43095.931 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =80173.209 grad(E)=310.827 E(BOND)=12504.167 E(ANGL)=24712.748 | | E(VDW )=42956.294 | ------------------------------------------------------------------------------- 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)=369978.412 E(kin)=475.307 temperature=311.439 | | Etotal =369503.105 grad(E)=810.546 E(BOND)=12504.167 E(ANGL)=24712.748 | | E(IMPR)=332286.191 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=237379.845 E(kin)=39506.934 temperature=25886.450 | | Etotal =197872.911 grad(E)=424.807 E(BOND)=24372.074 E(ANGL)=78828.349 | | E(IMPR)=94672.488 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.61368 -14.74433 -9.71859 velocity [A/ps] : 1.06641 -1.47216 -1.08298 ang. mom. [amu A/ps] : -31322.46148-123720.90490 36640.64089 kin. ener. [Kcal/mol] : 54.78959 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 1536 NBONDS: found 32387 intra-atom interactions NBONDS: found 32442 intra-atom interactions NBONDS: found 32447 intra-atom interactions NBONDS: found 32454 intra-atom interactions NBONDS: found 32523 intra-atom interactions NBONDS: found 32518 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =177843.470 grad(E)=422.894 E(BOND)=29225.539 E(ANGL)=50824.235 | | E(IMPR)=72868.670 E(VDW )=24925.026 | ------------------------------------------------------------------------------- NBONDS: found 32690 intra-atom interactions NBONDS: found 32659 intra-atom interactions NBONDS: found 32052 intra-atom interactions NBONDS: found 32600 intra-atom interactions --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =105958.190 grad(E)=293.568 E(BOND)=14485.942 E(ANGL)=19207.341 | | E(IMPR)=46101.052 E(VDW )=26163.856 | ------------------------------------------------------------------------------- NBONDS: found 32647 intra-atom interactions NBONDS: found 32661 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =89048.007 grad(E)=278.754 E(BOND)=12909.751 E(ANGL)=16291.654 | | E(IMPR)=34585.601 E(VDW )=25261.001 | ------------------------------------------------------------------------------- NBONDS: found 32700 intra-atom interactions NBONDS: found 32706 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =76880.759 grad(E)=274.493 E(BOND)=10949.912 E(ANGL)=12724.557 | | E(IMPR)=27568.546 E(VDW )=25637.744 | ------------------------------------------------------------------------------- NBONDS: found 32684 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =77903.167 grad(E)=399.045 E(BOND)=11120.087 E(ANGL)=11434.398 | | E(IMPR)=30075.958 E(VDW )=25272.724 | ------------------------------------------------------------------------------- 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)=75824.009 E(kin)=479.554 temperature=314.222 | | Etotal =75344.454 grad(E)=271.934 E(BOND)=11160.811 E(ANGL)=11635.266 | | E(IMPR)=27150.081 E(VDW )=25398.297 | ------------------------------------------------------------------------------- NBONDS: found 32711 intra-atom interactions NBONDS: found 32703 intra-atom interactions NBONDS: found 32667 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=72941.276 E(kin)=2560.479 temperature=1677.723 | | Etotal =70380.797 grad(E)=281.744 E(BOND)=11851.242 E(ANGL)=8751.176 | | E(IMPR)=25498.216 E(VDW )=24280.164 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.63314 -14.73969 -9.71412 velocity [A/ps] : 0.41625 -0.12413 0.08860 ang. mom. [amu A/ps] : 18487.82958 48710.76082 63256.98768 kin. ener. [Kcal/mol] : 2.40483 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 31489 intra-atom interactions NBONDS: found 31852 intra-atom interactions NBONDS: found 31827 intra-atom interactions NBONDS: found 31755 intra-atom interactions NBONDS: found 31820 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =36071.827 grad(E)=344.741 E(BOND)=3620.748 E(ANGL)=7820.117 | | E(IMPR)=24621.729 E(VDW )=9.233 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =26961.683 grad(E)=170.087 E(BOND)=2118.525 E(ANGL)=8683.677 | | E(IMPR)=16158.546 E(VDW )=0.936 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =26961.682 grad(E)=170.087 E(BOND)=2118.522 E(ANGL)=8683.681 | | E(IMPR)=16158.543 E(VDW )=0.936 | ------------------------------------------------------------------------------- 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)=26672.535 E(kin)=469.612 temperature=307.708 | | Etotal =26202.922 grad(E)=103.263 E(BOND)=2118.522 E(ANGL)=8683.681 | | E(IMPR)=15399.783 E(VDW )=0.936 | ------------------------------------------------------------------------------- NBONDS: found 31840 intra-atom interactions NBONDS: found 31864 intra-atom interactions NBONDS: found 31846 intra-atom interactions NBONDS: found 31827 intra-atom interactions NBONDS: found 31826 intra-atom interactions NBONDS: found 31838 intra-atom interactions NBONDS: found 31870 intra-atom interactions NBONDS: found 31861 intra-atom interactions NBONDS: found 31881 intra-atom interactions NBONDS: found 31857 intra-atom interactions NBONDS: found 31868 intra-atom interactions NBONDS: found 31864 intra-atom interactions NBONDS: found 31873 intra-atom interactions NBONDS: found 31871 intra-atom interactions NBONDS: found 31880 intra-atom interactions NBONDS: found 31890 intra-atom interactions NBONDS: found 31867 intra-atom interactions NBONDS: found 31825 intra-atom interactions NBONDS: found 31805 intra-atom interactions NBONDS: found 31802 intra-atom interactions NBONDS: found 31794 intra-atom interactions NBONDS: found 31791 intra-atom interactions NBONDS: found 31800 intra-atom interactions NBONDS: found 31795 intra-atom interactions NBONDS: found 31795 intra-atom interactions NBONDS: found 31818 intra-atom interactions NBONDS: found 31834 intra-atom interactions NBONDS: found 31829 intra-atom interactions NBONDS: found 31809 intra-atom interactions NBONDS: found 31816 intra-atom interactions NBONDS: found 31819 intra-atom interactions NBONDS: found 31830 intra-atom interactions NBONDS: found 31857 intra-atom interactions NBONDS: found 31842 intra-atom interactions NBONDS: found 31824 intra-atom interactions NBONDS: found 31795 intra-atom interactions NBONDS: found 31807 intra-atom interactions NBONDS: found 31841 intra-atom interactions NBONDS: found 31861 intra-atom interactions NBONDS: found 31852 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=9843.317 E(kin)=3937.467 temperature=2579.978 | | Etotal =5905.850 grad(E)=192.169 E(BOND)=1250.285 E(ANGL)=1265.870 | | E(IMPR)=3388.721 E(VDW )=0.973 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.63564 -14.75084 -9.70859 velocity [A/ps] : -0.00470 1.08318 0.21877 ang. mom. [amu A/ps] : 2125.55885 8587.92007 -8422.01403 kin. ener. [Kcal/mol] : 14.94342 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 31841 intra-atom interactions POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> flags exclude * include bond angl impr dihe vdw end CNSsolve> CNSsolve> {- return masses to something sensible -} CNSsolve> do (mass=refy) (store1) SELRPN: 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)=4687.240 E(kin)=443.225 temperature=290.418 | | Etotal =4244.015 grad(E)=97.301 E(BOND)=762.584 E(ANGL)=1489.544 | | E(DIHE)=46.055 E(IMPR)=1875.847 E(VDW )=69.984 | ------------------------------------------------------------------------------- NBONDS: found 31834 intra-atom interactions NBONDS: found 31819 intra-atom interactions NBONDS: found 31813 intra-atom interactions NBONDS: found 31807 intra-atom interactions NBONDS: found 31829 intra-atom interactions NBONDS: found 31829 intra-atom interactions NBONDS: found 31835 intra-atom interactions NBONDS: found 31838 intra-atom interactions NBONDS: found 31836 intra-atom interactions NBONDS: found 31821 intra-atom interactions NBONDS: found 31820 intra-atom interactions NBONDS: found 31796 intra-atom interactions NBONDS: found 31803 intra-atom interactions NBONDS: found 31809 intra-atom interactions NBONDS: found 31798 intra-atom interactions NBONDS: found 31791 intra-atom interactions NBONDS: found 31806 intra-atom interactions NBONDS: found 31823 intra-atom interactions NBONDS: found 31837 intra-atom interactions NBONDS: found 31799 intra-atom interactions NBONDS: found 31779 intra-atom interactions NBONDS: found 31759 intra-atom interactions NBONDS: found 31759 intra-atom interactions NBONDS: found 31761 intra-atom interactions NBONDS: found 31765 intra-atom interactions NBONDS: found 31778 intra-atom interactions NBONDS: found 31814 intra-atom interactions NBONDS: found 31836 intra-atom interactions NBONDS: found 31848 intra-atom interactions NBONDS: found 31850 intra-atom interactions NBONDS: found 31856 intra-atom interactions NBONDS: found 31833 intra-atom interactions NBONDS: found 31815 intra-atom interactions NBONDS: found 31815 intra-atom interactions NBONDS: found 31817 intra-atom interactions NBONDS: found 31818 intra-atom interactions NBONDS: found 31808 intra-atom interactions NBONDS: found 31797 intra-atom interactions NBONDS: found 31790 intra-atom interactions NBONDS: found 31778 intra-atom interactions NBONDS: found 31775 intra-atom interactions NBONDS: found 31788 intra-atom interactions NBONDS: found 31790 intra-atom interactions NBONDS: found 31796 intra-atom interactions NBONDS: found 31817 intra-atom interactions NBONDS: found 31823 intra-atom interactions NBONDS: found 31816 intra-atom interactions NBONDS: found 31811 intra-atom interactions NBONDS: found 31804 intra-atom interactions NBONDS: found 31767 intra-atom interactions NBONDS: found 31751 intra-atom interactions NBONDS: found 31756 intra-atom interactions NBONDS: found 31752 intra-atom interactions NBONDS: found 31753 intra-atom interactions NBONDS: found 31796 intra-atom interactions NBONDS: found 31807 intra-atom interactions NBONDS: found 31802 intra-atom interactions NBONDS: found 31817 intra-atom interactions NBONDS: found 31842 intra-atom interactions NBONDS: found 31856 intra-atom interactions NBONDS: found 31843 intra-atom interactions NBONDS: found 31811 intra-atom interactions NBONDS: found 31803 intra-atom interactions NBONDS: found 31798 intra-atom interactions NBONDS: found 31806 intra-atom interactions NBONDS: found 31799 intra-atom interactions NBONDS: found 31797 intra-atom interactions NBONDS: found 31790 intra-atom interactions NBONDS: found 31782 intra-atom interactions NBONDS: found 31779 intra-atom interactions NBONDS: found 31782 intra-atom interactions NBONDS: found 31791 intra-atom interactions NBONDS: found 31812 intra-atom interactions NBONDS: found 31835 intra-atom interactions NBONDS: found 31835 intra-atom interactions NBONDS: found 31792 intra-atom interactions NBONDS: found 31776 intra-atom interactions NBONDS: found 31792 intra-atom interactions NBONDS: found 31805 intra-atom interactions NBONDS: found 31806 intra-atom interactions NBONDS: found 31808 intra-atom interactions NBONDS: found 31825 intra-atom interactions NBONDS: found 31865 intra-atom interactions NBONDS: found 31842 intra-atom interactions NBONDS: found 31798 intra-atom interactions NBONDS: found 31772 intra-atom interactions NBONDS: found 31749 intra-atom interactions NBONDS: found 31755 intra-atom interactions NBONDS: found 31766 intra-atom interactions NBONDS: found 31781 intra-atom interactions NBONDS: found 31824 intra-atom interactions NBONDS: found 31829 intra-atom interactions NBONDS: found 31830 intra-atom interactions NBONDS: found 31814 intra-atom interactions NBONDS: found 31798 intra-atom interactions NBONDS: found 31781 intra-atom interactions NBONDS: found 31769 intra-atom interactions NBONDS: found 31761 intra-atom interactions NBONDS: found 31791 intra-atom interactions NBONDS: found 31803 intra-atom interactions NBONDS: found 31784 intra-atom interactions NBONDS: found 31765 intra-atom interactions NBONDS: found 31747 intra-atom interactions NBONDS: found 31760 intra-atom interactions NBONDS: found 31780 intra-atom interactions NBONDS: found 31792 intra-atom interactions NBONDS: found 31813 intra-atom interactions NBONDS: found 31815 intra-atom interactions NBONDS: found 31824 intra-atom interactions NBONDS: found 31824 intra-atom interactions NBONDS: found 31799 intra-atom interactions NBONDS: found 31785 intra-atom interactions NBONDS: found 31772 intra-atom interactions NBONDS: found 31750 intra-atom interactions NBONDS: found 31743 intra-atom interactions NBONDS: found 31741 intra-atom interactions NBONDS: found 31757 intra-atom interactions NBONDS: found 31778 intra-atom interactions NBONDS: found 31804 intra-atom interactions NBONDS: found 31832 intra-atom interactions NBONDS: found 31839 intra-atom interactions NBONDS: found 31861 intra-atom interactions NBONDS: found 31854 intra-atom interactions NBONDS: found 31837 intra-atom interactions NBONDS: found 31814 intra-atom interactions NBONDS: found 31805 intra-atom interactions NBONDS: found 31795 intra-atom interactions NBONDS: found 31782 intra-atom interactions NBONDS: found 31769 intra-atom interactions NBONDS: found 31759 intra-atom interactions NBONDS: found 31743 intra-atom interactions NBONDS: found 31732 intra-atom interactions NBONDS: found 31740 intra-atom interactions NBONDS: found 31760 intra-atom interactions NBONDS: found 31773 intra-atom interactions NBONDS: found 31808 intra-atom interactions NBONDS: found 31809 intra-atom interactions NBONDS: found 31823 intra-atom interactions NBONDS: found 31823 intra-atom interactions NBONDS: found 31803 intra-atom interactions NBONDS: found 31776 intra-atom interactions NBONDS: found 31745 intra-atom interactions NBONDS: found 31726 intra-atom interactions NBONDS: found 31711 intra-atom interactions NBONDS: found 31707 intra-atom interactions NBONDS: found 31717 intra-atom interactions NBONDS: found 31705 intra-atom interactions NBONDS: found 31729 intra-atom interactions NBONDS: found 31752 intra-atom interactions NBONDS: found 31775 intra-atom interactions NBONDS: found 31789 intra-atom interactions NBONDS: found 31790 intra-atom interactions NBONDS: found 31792 intra-atom interactions NBONDS: found 31788 intra-atom interactions NBONDS: found 31787 intra-atom interactions NBONDS: found 31774 intra-atom interactions NBONDS: found 31769 intra-atom interactions NBONDS: found 31763 intra-atom interactions NBONDS: found 31758 intra-atom interactions NBONDS: found 31747 intra-atom interactions NBONDS: found 31751 intra-atom interactions NBONDS: found 31761 intra-atom interactions NBONDS: found 31773 intra-atom interactions NBONDS: found 31774 intra-atom interactions NBONDS: found 31761 intra-atom interactions NBONDS: found 31760 intra-atom interactions NBONDS: found 31755 intra-atom interactions NBONDS: found 31752 intra-atom interactions NBONDS: found 31754 intra-atom interactions NBONDS: found 31751 intra-atom interactions NBONDS: found 31744 intra-atom interactions NBONDS: found 31741 intra-atom interactions NBONDS: found 31737 intra-atom interactions NBONDS: found 31747 intra-atom interactions NBONDS: found 31778 intra-atom interactions NBONDS: found 31793 intra-atom interactions NBONDS: found 31822 intra-atom interactions NBONDS: found 31824 intra-atom interactions NBONDS: found 31812 intra-atom interactions NBONDS: found 31798 intra-atom interactions NBONDS: found 31769 intra-atom interactions NBONDS: found 31726 intra-atom interactions NBONDS: found 31704 intra-atom interactions NBONDS: found 31694 intra-atom interactions NBONDS: found 31694 intra-atom interactions NBONDS: found 31736 intra-atom interactions NBONDS: found 31770 intra-atom interactions NBONDS: found 31803 intra-atom interactions NBONDS: found 31834 intra-atom interactions NBONDS: found 31861 intra-atom interactions NBONDS: found 31886 intra-atom interactions NBONDS: found 31880 intra-atom interactions NBONDS: found 31834 intra-atom interactions NBONDS: found 31805 intra-atom interactions NBONDS: found 31775 intra-atom interactions NBONDS: found 31761 intra-atom interactions NBONDS: found 31752 intra-atom interactions NBONDS: found 31752 intra-atom interactions NBONDS: found 31751 intra-atom interactions NBONDS: found 31770 intra-atom interactions NBONDS: found 31789 intra-atom interactions NBONDS: found 31808 intra-atom interactions NBONDS: found 31836 intra-atom interactions NBONDS: found 31858 intra-atom interactions NBONDS: found 31875 intra-atom interactions NBONDS: found 31842 intra-atom interactions NBONDS: found 31813 intra-atom interactions NBONDS: found 31778 intra-atom interactions NBONDS: found 31812 intra-atom interactions NBONDS: found 31831 intra-atom interactions NBONDS: found 31833 intra-atom interactions NBONDS: found 31842 intra-atom interactions NBONDS: found 31825 intra-atom interactions NBONDS: found 31805 intra-atom interactions NBONDS: found 31768 intra-atom interactions NBONDS: found 31748 intra-atom interactions NBONDS: found 31747 intra-atom interactions NBONDS: found 31721 intra-atom interactions NBONDS: found 31724 intra-atom interactions NBONDS: found 31734 intra-atom interactions NBONDS: found 31754 intra-atom interactions NBONDS: found 31791 intra-atom interactions NBONDS: found 31814 intra-atom interactions NBONDS: found 31826 intra-atom interactions NBONDS: found 31840 intra-atom interactions NBONDS: found 31835 intra-atom interactions NBONDS: found 31810 intra-atom interactions NBONDS: found 31781 intra-atom interactions NBONDS: found 31765 intra-atom interactions NBONDS: found 31757 intra-atom interactions NBONDS: found 31757 intra-atom interactions NBONDS: found 31753 intra-atom interactions NBONDS: found 31756 intra-atom interactions NBONDS: found 31771 intra-atom interactions NBONDS: found 31805 intra-atom interactions NBONDS: found 31829 intra-atom interactions NBONDS: found 31846 intra-atom interactions NBONDS: found 31857 intra-atom interactions NBONDS: found 31834 intra-atom interactions NBONDS: found 31802 intra-atom interactions NBONDS: found 31759 intra-atom interactions NBONDS: found 31728 intra-atom interactions NBONDS: found 31725 intra-atom interactions NBONDS: found 31732 intra-atom interactions NBONDS: found 31733 intra-atom interactions NBONDS: found 31734 intra-atom interactions NBONDS: found 31740 intra-atom interactions NBONDS: found 31770 intra-atom interactions NBONDS: found 31803 intra-atom interactions NBONDS: found 31819 intra-atom interactions NBONDS: found 31823 intra-atom interactions NBONDS: found 31818 intra-atom interactions NBONDS: found 31805 intra-atom interactions NBONDS: found 31771 intra-atom interactions NBONDS: found 31736 intra-atom interactions NBONDS: found 31715 intra-atom interactions NBONDS: found 31719 intra-atom interactions NBONDS: found 31730 intra-atom interactions NBONDS: found 31741 intra-atom interactions NBONDS: found 31757 intra-atom interactions NBONDS: found 31792 intra-atom interactions NBONDS: found 31832 intra-atom interactions NBONDS: found 31845 intra-atom interactions NBONDS: found 31869 intra-atom interactions NBONDS: found 31870 intra-atom interactions NBONDS: found 31852 intra-atom interactions NBONDS: found 31836 intra-atom interactions NBONDS: found 31814 intra-atom interactions NBONDS: found 31771 intra-atom interactions NBONDS: found 31760 intra-atom interactions NBONDS: found 31752 intra-atom interactions NBONDS: found 31742 intra-atom interactions NBONDS: found 31751 intra-atom interactions NBONDS: found 31760 intra-atom interactions NBONDS: found 31779 intra-atom interactions NBONDS: found 31800 intra-atom interactions NBONDS: found 31814 intra-atom interactions NBONDS: found 31824 intra-atom interactions NBONDS: found 31824 intra-atom interactions NBONDS: found 31819 intra-atom interactions NBONDS: found 31801 intra-atom interactions NBONDS: found 31794 intra-atom interactions NBONDS: found 31772 intra-atom interactions NBONDS: found 31746 intra-atom interactions NBONDS: found 31720 intra-atom interactions NBONDS: found 31721 intra-atom interactions NBONDS: found 31723 intra-atom interactions NBONDS: found 31726 intra-atom interactions NBONDS: found 31746 intra-atom interactions NBONDS: found 31754 intra-atom interactions NBONDS: found 31773 intra-atom interactions NBONDS: found 31796 intra-atom interactions NBONDS: found 31802 intra-atom interactions NBONDS: found 31810 intra-atom interactions NBONDS: found 31805 intra-atom interactions NBONDS: found 31800 intra-atom interactions NBONDS: found 31810 intra-atom interactions NBONDS: found 31803 intra-atom interactions NBONDS: found 31771 intra-atom interactions NBONDS: found 31769 intra-atom interactions NBONDS: found 31759 intra-atom interactions NBONDS: found 31758 intra-atom interactions NBONDS: found 31769 intra-atom interactions NBONDS: found 31785 intra-atom interactions NBONDS: found 31790 intra-atom interactions NBONDS: found 31775 intra-atom interactions NBONDS: found 31770 intra-atom interactions NBONDS: found 31775 intra-atom interactions NBONDS: found 31778 intra-atom interactions NBONDS: found 31774 intra-atom interactions NBONDS: found 31747 intra-atom interactions NBONDS: found 31728 intra-atom interactions NBONDS: found 31726 intra-atom interactions NBONDS: found 31749 intra-atom interactions NBONDS: found 31778 intra-atom interactions NBONDS: found 31815 intra-atom interactions NBONDS: found 31837 intra-atom interactions NBONDS: found 31866 intra-atom interactions NBONDS: found 31879 intra-atom interactions NBONDS: found 31872 intra-atom interactions NBONDS: found 31846 intra-atom interactions NBONDS: found 31831 intra-atom interactions NBONDS: found 31806 intra-atom interactions NBONDS: found 31762 intra-atom interactions NBONDS: found 31730 intra-atom interactions NBONDS: found 31682 intra-atom interactions NBONDS: found 31653 intra-atom interactions NBONDS: found 31673 intra-atom interactions NBONDS: found 31733 intra-atom interactions NBONDS: found 31774 intra-atom interactions NBONDS: found 31815 intra-atom interactions NBONDS: found 31824 intra-atom interactions NBONDS: found 31843 intra-atom interactions NBONDS: found 31843 intra-atom interactions NBONDS: found 31818 intra-atom interactions NBONDS: found 31780 intra-atom interactions NBONDS: found 31751 intra-atom interactions NBONDS: found 31733 intra-atom interactions NBONDS: found 31706 intra-atom interactions NBONDS: found 31693 intra-atom interactions NBONDS: found 31726 intra-atom interactions NBONDS: found 31759 intra-atom interactions NBONDS: found 31786 intra-atom interactions NBONDS: found 31819 intra-atom interactions NBONDS: found 31823 intra-atom interactions NBONDS: found 31855 intra-atom interactions NBONDS: found 31875 intra-atom interactions NBONDS: found 31896 intra-atom interactions NBONDS: found 31872 intra-atom interactions NBONDS: found 31859 intra-atom interactions NBONDS: found 31822 intra-atom interactions NBONDS: found 31808 intra-atom interactions NBONDS: found 31760 intra-atom interactions NBONDS: found 31718 intra-atom interactions NBONDS: found 31691 intra-atom interactions NBONDS: found 31707 intra-atom interactions NBONDS: found 31711 intra-atom interactions NBONDS: found 31728 intra-atom interactions NBONDS: found 31762 intra-atom interactions NBONDS: found 31795 intra-atom interactions NBONDS: found 31820 intra-atom interactions NBONDS: found 31830 intra-atom interactions NBONDS: found 31826 intra-atom interactions NBONDS: found 31800 intra-atom interactions NBONDS: found 31782 intra-atom interactions NBONDS: found 31753 intra-atom interactions NBONDS: found 31719 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=65230.852 E(kin)=17352.747 temperature=11370.182 | | Etotal =47878.105 grad(E)=392.123 E(BOND)=40684.573 E(ANGL)=2461.342 | | E(DIHE)=3.686 E(IMPR)=4618.241 E(VDW )=110.263 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 18.90382 -14.71945 -9.65590 velocity [A/ps] : 1.54523 -6.61056 -0.80550 ang. mom. [amu A/ps] : 19304.19991 25172.88481 -24478.42671 kin. ener. [Kcal/mol] : 30.49901 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 31741 intra-atom interactions NBONDS: found 31769 intra-atom interactions NBONDS: found 31760 intra-atom interactions NBONDS: found 31810 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =4170.551 grad(E)=76.914 E(BOND)=174.979 E(ANGL)=2215.274 | | E(DIHE)=3.685 E(IMPR)=1715.123 E(VDW )=61.489 | ------------------------------------------------------------------------------- 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. ( 17 NE | 17 HE ) 1.071 0.980 0.091 8.291 1000.000 ( 23 NE | 23 HE ) 1.072 0.980 0.092 8.455 1000.000 ( 36 NE | 36 HE ) 1.176 0.980 0.196 38.333 1000.000 ( 43 NE | 43 HE ) 1.319 0.980 0.339 115.104 1000.000 ( 59 NE | 59 HE ) 1.043 0.980 0.063 4.022 1000.000 Number of violations greater 0.020: 5 RMS deviation= 0.018 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 CD | 17 NE | 17 HE ) 60.018 118.099 -58.081 513.801 500.000 ( 17 HE | 17 NE | 17 CZ ) 140.048 119.249 20.799 65.887 500.000 ( 23 CD | 23 NE | 23 HE ) 62.984 118.099 -55.114 462.653 500.000 ( 23 HE | 23 NE | 23 CZ ) 144.109 119.249 24.861 94.134 500.000 ( 36 CD | 36 NE | 36 HE ) 98.095 118.099 -20.003 60.943 500.000 ( 36 HE | 36 NE | 36 CZ ) 137.841 119.249 18.592 52.648 500.000 ( 43 CD | 43 NE | 43 HE ) 67.668 118.099 -50.430 387.356 500.000 ( 43 HE | 43 NE | 43 CZ ) 139.853 119.249 20.604 64.660 500.000 ( 59 CD | 59 NE | 59 HE ) 70.319 118.099 -47.779 347.699 500.000 ( 59 HE | 59 NE | 59 CZ ) 146.520 119.249 27.271 113.276 500.000 Number of violations greater 5.000: 10 RMS deviation= 3.526 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_13_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: 21:03:08 on 8-Mar-05 Program stopped at: 21:03:18 on 8-Mar-05 CPU time used: 9.7400 seconds ============================================================