============================================================
| |
| 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: volkman
Program started at: 02:07:21 on 28-Dec-04
============================================================
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_5.pdb";
DEFINE>
DEFINE>{* output coordinate file *}
DEFINE>{===>} coordinate_outfile="1xxx_5_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/volkman/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>MET
SEQUence-element (terminate with END) =ALA
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =GLN
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =ALA
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =TRP
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =TRP
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =GLN
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =CYS
SEQUence-element (terminate with END) = end
SEGMNT: 102 residues were inserted into segment " "
CHAIN> end
SEGMENT>end
Status of internal molecular topology database:
-> NATOM= 1677(MAXA= 40000) NBOND= 1701(MAXB= 40000)
-> NTHETA= 3064(MAXT= 80000) NGRP= 104(MAXGRP= 40000)
-> NPHI= 2502(MAXP= 80000) NIMPHI= 926(MAXIMP= 40000)
-> NNB= 648(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 28-12-2004
COOR>REMARK model 5
COOR>ATOM 7817 N MET A 1 1.325 0.000 0.000 1.00 0.00
%READC-ERR: atom 1 MET HN not found in molecular structure
%READC-ERR: atom 1 MET 2HB not found in molecular structure
%READC-ERR: atom 1 MET 3HB not found in molecular structure
%READC-ERR: atom 1 MET QB not found in molecular structure
%READC-ERR: atom 1 MET 2HG not found in molecular structure
%READC-ERR: atom 1 MET 3HG not found in molecular structure
%READC-ERR: atom 1 MET QG not found in molecular structure
%READC-ERR: atom 1 MET QE not found in molecular structure
%READC-ERR: atom 1 MET 1HE not found in molecular structure
%READC-ERR: atom 1 MET 2HE not found in molecular structure
%READC-ERR: atom 1 MET 3HE not found in molecular structure
%READC-ERR: atom 2 ALA QB not found in molecular structure
%READC-ERR: atom 2 ALA 1HB not found in molecular structure
%READC-ERR: atom 2 ALA 2HB not found in molecular structure
%READC-ERR: atom 2 ALA 3HB not found in molecular structure
%READC-ERR: atom 3 ASP 2HB not found in molecular structure
%READC-ERR: atom 3 ASP 3HB not found in molecular structure
%READC-ERR: atom 3 ASP QB not found in molecular structure
%READC-ERR: atom 4 THR QG2 not found in molecular structure
%READC-ERR: atom 4 THR 1HG2 not found in molecular structure
%READC-ERR: atom 4 THR 2HG2 not found in molecular structure
%READC-ERR: atom 4 THR 3HG2 not found in molecular structure
%READC-ERR: atom 5 GLY 1HA not found in molecular structure
%READC-ERR: atom 5 GLY 2HA not found in molecular structure
%READC-ERR: atom 5 GLY QA not found in molecular structure
%READC-ERR: atom 6 GLU 2HB not found in molecular structure
%READC-ERR: atom 6 GLU 3HB not found in molecular structure
%READC-ERR: atom 6 GLU QB not found in molecular structure
%READC-ERR: atom 6 GLU 2HG not found in molecular structure
%READC-ERR: atom 6 GLU 3HG not found in molecular structure
%READC-ERR: atom 6 GLU QG not found in molecular structure
%READC-ERR: atom 7 VAL QG1 not found in molecular structure
%READC-ERR: atom 7 VAL QG2 not found in molecular structure
%READC-ERR: atom 7 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 7 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 7 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 7 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 7 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 7 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 7 VAL QQG not found in molecular structure
%READC-ERR: atom 8 GLN 2HB not found in molecular structure
%READC-ERR: atom 8 GLN 3HB not found in molecular structure
%READC-ERR: atom 8 GLN QB not found in molecular structure
%READC-ERR: atom 8 GLN 2HG not found in molecular structure
%READC-ERR: atom 8 GLN 3HG not found in molecular structure
%READC-ERR: atom 8 GLN QG not found in molecular structure
%READC-ERR: atom 8 GLN 1HE2 not found in molecular structure
%READC-ERR: atom 8 GLN 2HE2 not found in molecular structure
%READC-ERR: atom 8 GLN QE2 not found in molecular structure
%READC-ERR: atom 9 PHE 2HB not found in molecular structure
%READC-ERR: atom 9 PHE 3HB not found in molecular structure
%READC-ERR: atom 9 PHE QB not found in molecular structure
%READC-ERR: atom 9 PHE QD not found in molecular structure
%READC-ERR: atom 9 PHE QE not found in molecular structure
%READC-ERR: atom 9 PHE QR not found in molecular structure
%READC-ERR: atom 10 MET 2HB not found in molecular structure
%READC-ERR: atom 10 MET 3HB not found in molecular structure
%READC-ERR: atom 10 MET QB not found in molecular structure
%READC-ERR: atom 10 MET 2HG not found in molecular structure
%READC-ERR: atom 10 MET 3HG not found in molecular structure
%READC-ERR: atom 10 MET QG not found in molecular structure
%READC-ERR: atom 10 MET QE not found in molecular structure
%READC-ERR: atom 10 MET 1HE not found in molecular structure
%READC-ERR: atom 10 MET 2HE not found in molecular structure
%READC-ERR: atom 10 MET 3HE not found in molecular structure
%READC-ERR: atom 11 LYS 2HB not found in molecular structure
%READC-ERR: atom 11 LYS 3HB not found in molecular structure
%READC-ERR: atom 11 LYS QB not found in molecular structure
%READC-ERR: atom 11 LYS 2HG not found in molecular structure
%READC-ERR: atom 11 LYS 3HG not found in molecular structure
%READC-ERR: atom 11 LYS QG not found in molecular structure
%READC-ERR: atom 11 LYS 2HD not found in molecular structure
%READC-ERR: atom 11 LYS 3HD not found in molecular structure
%READC-ERR: atom 11 LYS QD not found in molecular structure
%READC-ERR: atom 11 LYS 2HE not found in molecular structure
%READC-ERR: atom 11 LYS 3HE not found in molecular structure
%READC-ERR: atom 11 LYS QE not found in molecular structure
%READC-ERR: atom 11 LYS 1HZ not found in molecular structure
%READC-ERR: atom 11 LYS 2HZ not found in molecular structure
%READC-ERR: atom 11 LYS 3HZ not found in molecular structure
%READC-ERR: atom 11 LYS QZ not found in molecular structure
%READC-ERR: atom 12 PRO 2HB not found in molecular structure
%READC-ERR: atom 12 PRO 3HB not found in molecular structure
%READC-ERR: atom 12 PRO QB not found in molecular structure
%READC-ERR: atom 12 PRO 2HG not found in molecular structure
%READC-ERR: atom 12 PRO 3HG not found in molecular structure
%READC-ERR: atom 12 PRO QG not found in molecular structure
%READC-ERR: atom 12 PRO 2HD not found in molecular structure
%READC-ERR: atom 12 PRO 3HD not found in molecular structure
%READC-ERR: atom 12 PRO QD not found in molecular structure
%READC-ERR: atom 13 PHE 2HB not found in molecular structure
%READC-ERR: atom 13 PHE 3HB not found in molecular structure
%READC-ERR: atom 13 PHE QB not found in molecular structure
%READC-ERR: atom 13 PHE QD not found in molecular structure
%READC-ERR: atom 13 PHE QE not found in molecular structure
%READC-ERR: atom 13 PHE QR not found in molecular structure
%READC-ERR: atom 14 ILE QG2 not found in molecular structure
%READC-ERR: atom 14 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 14 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 14 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 14 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 14 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 14 ILE QG1 not found in molecular structure
%READC-ERR: atom 14 ILE QD1 not found in molecular structure
%READC-ERR: atom 14 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 14 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 14 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 15 SER 2HB not found in molecular structure
%READC-ERR: atom 15 SER 3HB not found in molecular structure
%READC-ERR: atom 15 SER QB not found in molecular structure
%READC-ERR: atom 16 GLU 2HB not found in molecular structure
%READC-ERR: atom 16 GLU 3HB not found in molecular structure
%READC-ERR: atom 16 GLU QB not found in molecular structure
%READC-ERR: atom 16 GLU 2HG not found in molecular structure
%READC-ERR: atom 16 GLU 3HG not found in molecular structure
%READC-ERR: atom 16 GLU QG not found in molecular structure
%READC-ERR: atom 17 LYS 2HB not found in molecular structure
%READC-ERR: atom 17 LYS 3HB not found in molecular structure
%READC-ERR: atom 17 LYS QB not found in molecular structure
%READC-ERR: atom 17 LYS 2HG not found in molecular structure
%READC-ERR: atom 17 LYS 3HG not found in molecular structure
%READC-ERR: atom 17 LYS QG not found in molecular structure
%READC-ERR: atom 17 LYS 2HD not found in molecular structure
%READC-ERR: atom 17 LYS 3HD not found in molecular structure
%READC-ERR: atom 17 LYS QD not found in molecular structure
%READC-ERR: atom 17 LYS 2HE not found in molecular structure
%READC-ERR: atom 17 LYS 3HE not found in molecular structure
%READC-ERR: atom 17 LYS QE not found in molecular structure
%READC-ERR: atom 17 LYS 1HZ not found in molecular structure
%READC-ERR: atom 17 LYS 2HZ not found in molecular structure
%READC-ERR: atom 17 LYS 3HZ not found in molecular structure
%READC-ERR: atom 17 LYS QZ not found in molecular structure
%READC-ERR: atom 18 SER 2HB not found in molecular structure
%READC-ERR: atom 18 SER 3HB not found in molecular structure
%READC-ERR: atom 18 SER QB not found in molecular structure
%READC-ERR: atom 19 SER 2HB not found in molecular structure
%READC-ERR: atom 19 SER 3HB not found in molecular structure
%READC-ERR: atom 19 SER QB not found in molecular structure
%READC-ERR: atom 20 LYS 2HB not found in molecular structure
%READC-ERR: atom 20 LYS 3HB not found in molecular structure
%READC-ERR: atom 20 LYS QB not found in molecular structure
%READC-ERR: atom 20 LYS 2HG not found in molecular structure
%READC-ERR: atom 20 LYS 3HG not found in molecular structure
%READC-ERR: atom 20 LYS QG not found in molecular structure
%READC-ERR: atom 20 LYS 2HD not found in molecular structure
%READC-ERR: atom 20 LYS 3HD not found in molecular structure
%READC-ERR: atom 20 LYS QD not found in molecular structure
%READC-ERR: atom 20 LYS 2HE not found in molecular structure
%READC-ERR: atom 20 LYS 3HE not found in molecular structure
%READC-ERR: atom 20 LYS QE not found in molecular structure
%READC-ERR: atom 20 LYS 1HZ not found in molecular structure
%READC-ERR: atom 20 LYS 2HZ not found in molecular structure
%READC-ERR: atom 20 LYS 3HZ not found in molecular structure
%READC-ERR: atom 20 LYS QZ not found in molecular structure
%READC-ERR: atom 21 SER 2HB not found in molecular structure
%READC-ERR: atom 21 SER 3HB not found in molecular structure
%READC-ERR: atom 21 SER QB not found in molecular structure
%READC-ERR: atom 22 LEU 2HB not found in molecular structure
%READC-ERR: atom 22 LEU 3HB not found in molecular structure
%READC-ERR: atom 22 LEU QB not found in molecular structure
%READC-ERR: atom 22 LEU QD1 not found in molecular structure
%READC-ERR: atom 22 LEU QD2 not found in molecular structure
%READC-ERR: atom 22 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 22 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 22 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 22 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 22 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 22 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 22 LEU QQD not found in molecular structure
%READC-ERR: atom 23 GLU 2HB not found in molecular structure
%READC-ERR: atom 23 GLU 3HB not found in molecular structure
%READC-ERR: atom 23 GLU QB not found in molecular structure
%READC-ERR: atom 23 GLU 2HG not found in molecular structure
%READC-ERR: atom 23 GLU 3HG not found in molecular structure
%READC-ERR: atom 23 GLU QG not found in molecular structure
%READC-ERR: atom 24 ILE QG2 not found in molecular structure
%READC-ERR: atom 24 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 24 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 24 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 24 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 24 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 24 ILE QG1 not found in molecular structure
%READC-ERR: atom 24 ILE QD1 not found in molecular structure
%READC-ERR: atom 24 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 24 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 24 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 25 PRO 2HB not found in molecular structure
%READC-ERR: atom 25 PRO 3HB not found in molecular structure
%READC-ERR: atom 25 PRO QB not found in molecular structure
%READC-ERR: atom 25 PRO 2HG not found in molecular structure
%READC-ERR: atom 25 PRO 3HG not found in molecular structure
%READC-ERR: atom 25 PRO QG not found in molecular structure
%READC-ERR: atom 25 PRO 2HD not found in molecular structure
%READC-ERR: atom 25 PRO 3HD not found in molecular structure
%READC-ERR: atom 25 PRO QD not found in molecular structure
%READC-ERR: atom 26 LEU 2HB not found in molecular structure
%READC-ERR: atom 26 LEU 3HB not found in molecular structure
%READC-ERR: atom 26 LEU QB not found in molecular structure
%READC-ERR: atom 26 LEU QD1 not found in molecular structure
%READC-ERR: atom 26 LEU QD2 not found in molecular structure
%READC-ERR: atom 26 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 26 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 26 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 26 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 26 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 26 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 26 LEU QQD not found in molecular structure
%READC-ERR: atom 27 GLY 1HA not found in molecular structure
%READC-ERR: atom 27 GLY 2HA not found in molecular structure
%READC-ERR: atom 27 GLY QA not found in molecular structure
%READC-ERR: atom 28 PHE 2HB not found in molecular structure
%READC-ERR: atom 28 PHE 3HB not found in molecular structure
%READC-ERR: atom 28 PHE QB not found in molecular structure
%READC-ERR: atom 28 PHE QD not found in molecular structure
%READC-ERR: atom 28 PHE QE not found in molecular structure
%READC-ERR: atom 28 PHE QR not found in molecular structure
%READC-ERR: atom 29 ASN 2HB not found in molecular structure
%READC-ERR: atom 29 ASN 3HB not found in molecular structure
%READC-ERR: atom 29 ASN QB not found in molecular structure
%READC-ERR: atom 29 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 29 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 29 ASN QD2 not found in molecular structure
%READC-ERR: atom 30 GLU 2HB not found in molecular structure
%READC-ERR: atom 30 GLU 3HB not found in molecular structure
%READC-ERR: atom 30 GLU QB not found in molecular structure
%READC-ERR: atom 30 GLU 2HG not found in molecular structure
%READC-ERR: atom 30 GLU 3HG not found in molecular structure
%READC-ERR: atom 30 GLU QG not found in molecular structure
%READC-ERR: atom 31 TYR 2HB not found in molecular structure
%READC-ERR: atom 31 TYR 3HB not found in molecular structure
%READC-ERR: atom 31 TYR QB not found in molecular structure
%READC-ERR: atom 31 TYR QD not found in molecular structure
%READC-ERR: atom 31 TYR QE not found in molecular structure
%READC-ERR: atom 31 TYR QR not found in molecular structure
%READC-ERR: atom 32 PHE 2HB not found in molecular structure
%READC-ERR: atom 32 PHE 3HB not found in molecular structure
%READC-ERR: atom 32 PHE QB not found in molecular structure
%READC-ERR: atom 32 PHE QD not found in molecular structure
%READC-ERR: atom 32 PHE QE not found in molecular structure
%READC-ERR: atom 32 PHE QR not found in molecular structure
%READC-ERR: atom 33 PRO 2HB not found in molecular structure
%READC-ERR: atom 33 PRO 3HB not found in molecular structure
%READC-ERR: atom 33 PRO QB not found in molecular structure
%READC-ERR: atom 33 PRO 2HG not found in molecular structure
%READC-ERR: atom 33 PRO 3HG not found in molecular structure
%READC-ERR: atom 33 PRO QG not found in molecular structure
%READC-ERR: atom 33 PRO 2HD not found in molecular structure
%READC-ERR: atom 33 PRO 3HD not found in molecular structure
%READC-ERR: atom 33 PRO QD not found in molecular structure
%READC-ERR: atom 34 ALA QB not found in molecular structure
%READC-ERR: atom 34 ALA 1HB not found in molecular structure
%READC-ERR: atom 34 ALA 2HB not found in molecular structure
%READC-ERR: atom 34 ALA 3HB not found in molecular structure
%READC-ERR: atom 35 PRO 2HB not found in molecular structure
%READC-ERR: atom 35 PRO 3HB not found in molecular structure
%READC-ERR: atom 35 PRO QB not found in molecular structure
%READC-ERR: atom 35 PRO 2HG not found in molecular structure
%READC-ERR: atom 35 PRO 3HG not found in molecular structure
%READC-ERR: atom 35 PRO QG not found in molecular structure
%READC-ERR: atom 35 PRO 2HD not found in molecular structure
%READC-ERR: atom 35 PRO 3HD not found in molecular structure
%READC-ERR: atom 35 PRO QD not found in molecular structure
%READC-ERR: atom 36 PHE 2HB not found in molecular structure
%READC-ERR: atom 36 PHE 3HB not found in molecular structure
%READC-ERR: atom 36 PHE QB not found in molecular structure
%READC-ERR: atom 36 PHE QD not found in molecular structure
%READC-ERR: atom 36 PHE QE not found in molecular structure
%READC-ERR: atom 36 PHE QR not found in molecular structure
%READC-ERR: atom 37 PRO 2HB not found in molecular structure
%READC-ERR: atom 37 PRO 3HB not found in molecular structure
%READC-ERR: atom 37 PRO QB not found in molecular structure
%READC-ERR: atom 37 PRO 2HG not found in molecular structure
%READC-ERR: atom 37 PRO 3HG not found in molecular structure
%READC-ERR: atom 37 PRO QG not found in molecular structure
%READC-ERR: atom 37 PRO 2HD not found in molecular structure
%READC-ERR: atom 37 PRO 3HD not found in molecular structure
%READC-ERR: atom 37 PRO QD not found in molecular structure
%READC-ERR: atom 38 ILE QG2 not found in molecular structure
%READC-ERR: atom 38 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 38 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 38 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 38 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 38 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 38 ILE QG1 not found in molecular structure
%READC-ERR: atom 38 ILE QD1 not found in molecular structure
%READC-ERR: atom 38 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 38 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 38 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 39 THR QG2 not found in molecular structure
%READC-ERR: atom 39 THR 1HG2 not found in molecular structure
%READC-ERR: atom 39 THR 2HG2 not found in molecular structure
%READC-ERR: atom 39 THR 3HG2 not found in molecular structure
%READC-ERR: atom 40 VAL QG1 not found in molecular structure
%READC-ERR: atom 40 VAL QG2 not found in molecular structure
%READC-ERR: atom 40 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 40 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 40 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 40 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 40 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 40 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 40 VAL QQG not found in molecular structure
%READC-ERR: atom 41 ASP 2HB not found in molecular structure
%READC-ERR: atom 41 ASP 3HB not found in molecular structure
%READC-ERR: atom 41 ASP QB not found in molecular structure
%READC-ERR: atom 42 LEU 2HB not found in molecular structure
%READC-ERR: atom 42 LEU 3HB not found in molecular structure
%READC-ERR: atom 42 LEU QB not found in molecular structure
%READC-ERR: atom 42 LEU QD1 not found in molecular structure
%READC-ERR: atom 42 LEU QD2 not found in molecular structure
%READC-ERR: atom 42 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 42 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 42 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 42 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 42 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 42 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 42 LEU QQD not found in molecular structure
%READC-ERR: atom 43 LEU 2HB not found in molecular structure
%READC-ERR: atom 43 LEU 3HB not found in molecular structure
%READC-ERR: atom 43 LEU QB not found in molecular structure
%READC-ERR: atom 43 LEU QD1 not found in molecular structure
%READC-ERR: atom 43 LEU QD2 not found in molecular structure
%READC-ERR: atom 43 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 43 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 43 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 43 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 43 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 43 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 43 LEU QQD not found in molecular structure
%READC-ERR: atom 44 ASP 2HB not found in molecular structure
%READC-ERR: atom 44 ASP 3HB not found in molecular structure
%READC-ERR: atom 44 ASP QB not found in molecular structure
%READC-ERR: atom 45 TYR 2HB not found in molecular structure
%READC-ERR: atom 45 TYR 3HB not found in molecular structure
%READC-ERR: atom 45 TYR QB not found in molecular structure
%READC-ERR: atom 45 TYR QD not found in molecular structure
%READC-ERR: atom 45 TYR QE not found in molecular structure
%READC-ERR: atom 45 TYR QR not found in molecular structure
%READC-ERR: atom 46 SER 2HB not found in molecular structure
%READC-ERR: atom 46 SER 3HB not found in molecular structure
%READC-ERR: atom 46 SER QB not found in molecular structure
%READC-ERR: atom 47 GLY 1HA not found in molecular structure
%READC-ERR: atom 47 GLY 2HA not found in molecular structure
%READC-ERR: atom 47 GLY QA not found in molecular structure
%READC-ERR: atom 48 ARG 2HB not found in molecular structure
%READC-ERR: atom 48 ARG 3HB not found in molecular structure
%READC-ERR: atom 48 ARG QB not found in molecular structure
%READC-ERR: atom 48 ARG 2HG not found in molecular structure
%READC-ERR: atom 48 ARG 3HG not found in molecular structure
%READC-ERR: atom 48 ARG QG not found in molecular structure
%READC-ERR: atom 48 ARG 2HD not found in molecular structure
%READC-ERR: atom 48 ARG 3HD not found in molecular structure
%READC-ERR: atom 48 ARG QD not found in molecular structure
%READC-ERR: atom 48 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 48 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 48 ARG QH1 not found in molecular structure
%READC-ERR: atom 48 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 48 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 48 ARG QH2 not found in molecular structure
%READC-ERR: atom 49 SER 2HB not found in molecular structure
%READC-ERR: atom 49 SER 3HB not found in molecular structure
%READC-ERR: atom 49 SER QB not found in molecular structure
%READC-ERR: atom 50 TRP 2HB not found in molecular structure
%READC-ERR: atom 50 TRP 3HB not found in molecular structure
%READC-ERR: atom 50 TRP QB not found in molecular structure
%READC-ERR: atom 51 THR QG2 not found in molecular structure
%READC-ERR: atom 51 THR 1HG2 not found in molecular structure
%READC-ERR: atom 51 THR 2HG2 not found in molecular structure
%READC-ERR: atom 51 THR 3HG2 not found in molecular structure
%READC-ERR: atom 52 VAL QG1 not found in molecular structure
%READC-ERR: atom 52 VAL QG2 not found in molecular structure
%READC-ERR: atom 52 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 52 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 52 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 52 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 52 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 52 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 52 VAL QQG not found in molecular structure
%READC-ERR: atom 53 ARG 2HB not found in molecular structure
%READC-ERR: atom 53 ARG 3HB not found in molecular structure
%READC-ERR: atom 53 ARG QB not found in molecular structure
%READC-ERR: atom 53 ARG 2HG not found in molecular structure
%READC-ERR: atom 53 ARG 3HG not found in molecular structure
%READC-ERR: atom 53 ARG QG not found in molecular structure
%READC-ERR: atom 53 ARG 2HD not found in molecular structure
%READC-ERR: atom 53 ARG 3HD not found in molecular structure
%READC-ERR: atom 53 ARG QD not found in molecular structure
%READC-ERR: atom 53 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 53 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 53 ARG QH1 not found in molecular structure
%READC-ERR: atom 53 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 53 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 53 ARG QH2 not found in molecular structure
%READC-ERR: atom 54 MET 2HB not found in molecular structure
%READC-ERR: atom 54 MET 3HB not found in molecular structure
%READC-ERR: atom 54 MET QB not found in molecular structure
%READC-ERR: atom 54 MET 2HG not found in molecular structure
%READC-ERR: atom 54 MET 3HG not found in molecular structure
%READC-ERR: atom 54 MET QG not found in molecular structure
%READC-ERR: atom 54 MET QE not found in molecular structure
%READC-ERR: atom 54 MET 1HE not found in molecular structure
%READC-ERR: atom 54 MET 2HE not found in molecular structure
%READC-ERR: atom 54 MET 3HE not found in molecular structure
%READC-ERR: atom 55 LYS 2HB not found in molecular structure
%READC-ERR: atom 55 LYS 3HB not found in molecular structure
%READC-ERR: atom 55 LYS QB not found in molecular structure
%READC-ERR: atom 55 LYS 2HG not found in molecular structure
%READC-ERR: atom 55 LYS 3HG not found in molecular structure
%READC-ERR: atom 55 LYS QG not found in molecular structure
%READC-ERR: atom 55 LYS 2HD not found in molecular structure
%READC-ERR: atom 55 LYS 3HD not found in molecular structure
%READC-ERR: atom 55 LYS QD not found in molecular structure
%READC-ERR: atom 55 LYS 2HE not found in molecular structure
%READC-ERR: atom 55 LYS 3HE not found in molecular structure
%READC-ERR: atom 55 LYS QE not found in molecular structure
%READC-ERR: atom 55 LYS 1HZ not found in molecular structure
%READC-ERR: atom 55 LYS 2HZ not found in molecular structure
%READC-ERR: atom 55 LYS 3HZ not found in molecular structure
%READC-ERR: atom 55 LYS QZ not found in molecular structure
%READC-ERR: atom 56 LYS 2HB not found in molecular structure
%READC-ERR: atom 56 LYS 3HB not found in molecular structure
%READC-ERR: atom 56 LYS QB not found in molecular structure
%READC-ERR: atom 56 LYS 2HG not found in molecular structure
%READC-ERR: atom 56 LYS 3HG not found in molecular structure
%READC-ERR: atom 56 LYS QG not found in molecular structure
%READC-ERR: atom 56 LYS 2HD not found in molecular structure
%READC-ERR: atom 56 LYS 3HD not found in molecular structure
%READC-ERR: atom 56 LYS QD not found in molecular structure
%READC-ERR: atom 56 LYS 2HE not found in molecular structure
%READC-ERR: atom 56 LYS 3HE not found in molecular structure
%READC-ERR: atom 56 LYS QE not found in molecular structure
%READC-ERR: atom 56 LYS 1HZ not found in molecular structure
%READC-ERR: atom 56 LYS 2HZ not found in molecular structure
%READC-ERR: atom 56 LYS 3HZ not found in molecular structure
%READC-ERR: atom 56 LYS QZ not found in molecular structure
%READC-ERR: atom 57 ARG 2HB not found in molecular structure
%READC-ERR: atom 57 ARG 3HB not found in molecular structure
%READC-ERR: atom 57 ARG QB not found in molecular structure
%READC-ERR: atom 57 ARG 2HG not found in molecular structure
%READC-ERR: atom 57 ARG 3HG not found in molecular structure
%READC-ERR: atom 57 ARG QG not found in molecular structure
%READC-ERR: atom 57 ARG 2HD not found in molecular structure
%READC-ERR: atom 57 ARG 3HD not found in molecular structure
%READC-ERR: atom 57 ARG QD not found in molecular structure
%READC-ERR: atom 57 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 57 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 57 ARG QH1 not found in molecular structure
%READC-ERR: atom 57 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 57 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 57 ARG QH2 not found in molecular structure
%READC-ERR: atom 58 GLY 1HA not found in molecular structure
%READC-ERR: atom 58 GLY 2HA not found in molecular structure
%READC-ERR: atom 58 GLY QA not found in molecular structure
%READC-ERR: atom 59 GLU 2HB not found in molecular structure
%READC-ERR: atom 59 GLU 3HB not found in molecular structure
%READC-ERR: atom 59 GLU QB not found in molecular structure
%READC-ERR: atom 59 GLU 2HG not found in molecular structure
%READC-ERR: atom 59 GLU 3HG not found in molecular structure
%READC-ERR: atom 59 GLU QG not found in molecular structure
%READC-ERR: atom 60 LYS 2HB not found in molecular structure
%READC-ERR: atom 60 LYS 3HB not found in molecular structure
%READC-ERR: atom 60 LYS QB not found in molecular structure
%READC-ERR: atom 60 LYS 2HG not found in molecular structure
%READC-ERR: atom 60 LYS 3HG not found in molecular structure
%READC-ERR: atom 60 LYS QG not found in molecular structure
%READC-ERR: atom 60 LYS 2HD not found in molecular structure
%READC-ERR: atom 60 LYS 3HD not found in molecular structure
%READC-ERR: atom 60 LYS QD not found in molecular structure
%READC-ERR: atom 60 LYS 2HE not found in molecular structure
%READC-ERR: atom 60 LYS 3HE not found in molecular structure
%READC-ERR: atom 60 LYS QE not found in molecular structure
%READC-ERR: atom 60 LYS 1HZ not found in molecular structure
%READC-ERR: atom 60 LYS 2HZ not found in molecular structure
%READC-ERR: atom 60 LYS 3HZ not found in molecular structure
%READC-ERR: atom 60 LYS QZ not found in molecular structure
%READC-ERR: atom 61 VAL QG1 not found in molecular structure
%READC-ERR: atom 61 VAL QG2 not found in molecular structure
%READC-ERR: atom 61 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 61 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 61 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 61 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 61 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 61 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 61 VAL QQG not found in molecular structure
%READC-ERR: atom 62 PHE 2HB not found in molecular structure
%READC-ERR: atom 62 PHE 3HB not found in molecular structure
%READC-ERR: atom 62 PHE QB not found in molecular structure
%READC-ERR: atom 62 PHE QD not found in molecular structure
%READC-ERR: atom 62 PHE QE not found in molecular structure
%READC-ERR: atom 62 PHE QR not found in molecular structure
%READC-ERR: atom 63 LEU 2HB not found in molecular structure
%READC-ERR: atom 63 LEU 3HB not found in molecular structure
%READC-ERR: atom 63 LEU QB not found in molecular structure
%READC-ERR: atom 63 LEU QD1 not found in molecular structure
%READC-ERR: atom 63 LEU QD2 not found in molecular structure
%READC-ERR: atom 63 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 63 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 63 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 63 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 63 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 63 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 63 LEU QQD not found in molecular structure
%READC-ERR: atom 64 THR QG2 not found in molecular structure
%READC-ERR: atom 64 THR 1HG2 not found in molecular structure
%READC-ERR: atom 64 THR 2HG2 not found in molecular structure
%READC-ERR: atom 64 THR 3HG2 not found in molecular structure
%READC-ERR: atom 65 VAL QG1 not found in molecular structure
%READC-ERR: atom 65 VAL QG2 not found in molecular structure
%READC-ERR: atom 65 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 65 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 65 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 65 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 65 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 65 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 65 VAL QQG not found in molecular structure
%READC-ERR: atom 66 GLY 1HA not found in molecular structure
%READC-ERR: atom 66 GLY 2HA not found in molecular structure
%READC-ERR: atom 66 GLY QA not found in molecular structure
%READC-ERR: atom 67 TRP 2HB not found in molecular structure
%READC-ERR: atom 67 TRP 3HB not found in molecular structure
%READC-ERR: atom 67 TRP QB not found in molecular structure
%READC-ERR: atom 68 GLU 2HB not found in molecular structure
%READC-ERR: atom 68 GLU 3HB not found in molecular structure
%READC-ERR: atom 68 GLU QB not found in molecular structure
%READC-ERR: atom 68 GLU 2HG not found in molecular structure
%READC-ERR: atom 68 GLU 3HG not found in molecular structure
%READC-ERR: atom 68 GLU QG not found in molecular structure
%READC-ERR: atom 69 ASN 2HB not found in molecular structure
%READC-ERR: atom 69 ASN 3HB not found in molecular structure
%READC-ERR: atom 69 ASN QB not found in molecular structure
%READC-ERR: atom 69 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 69 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 69 ASN QD2 not found in molecular structure
%READC-ERR: atom 70 PHE 2HB not found in molecular structure
%READC-ERR: atom 70 PHE 3HB not found in molecular structure
%READC-ERR: atom 70 PHE QB not found in molecular structure
%READC-ERR: atom 70 PHE QD not found in molecular structure
%READC-ERR: atom 70 PHE QE not found in molecular structure
%READC-ERR: atom 70 PHE QR not found in molecular structure
%READC-ERR: atom 71 VAL QG1 not found in molecular structure
%READC-ERR: atom 71 VAL QG2 not found in molecular structure
%READC-ERR: atom 71 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 71 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 71 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 71 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 71 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 71 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 71 VAL QQG not found in molecular structure
%READC-ERR: atom 72 LYS 2HB not found in molecular structure
%READC-ERR: atom 72 LYS 3HB not found in molecular structure
%READC-ERR: atom 72 LYS QB not found in molecular structure
%READC-ERR: atom 72 LYS 2HG not found in molecular structure
%READC-ERR: atom 72 LYS 3HG not found in molecular structure
%READC-ERR: atom 72 LYS QG not found in molecular structure
%READC-ERR: atom 72 LYS 2HD not found in molecular structure
%READC-ERR: atom 72 LYS 3HD not found in molecular structure
%READC-ERR: atom 72 LYS QD not found in molecular structure
%READC-ERR: atom 72 LYS 2HE not found in molecular structure
%READC-ERR: atom 72 LYS 3HE not found in molecular structure
%READC-ERR: atom 72 LYS QE not found in molecular structure
%READC-ERR: atom 72 LYS 1HZ not found in molecular structure
%READC-ERR: atom 72 LYS 2HZ not found in molecular structure
%READC-ERR: atom 72 LYS 3HZ not found in molecular structure
%READC-ERR: atom 72 LYS QZ not found in molecular structure
%READC-ERR: atom 73 ASP 2HB not found in molecular structure
%READC-ERR: atom 73 ASP 3HB not found in molecular structure
%READC-ERR: atom 73 ASP QB not found in molecular structure
%READC-ERR: atom 74 ASN 2HB not found in molecular structure
%READC-ERR: atom 74 ASN 3HB not found in molecular structure
%READC-ERR: atom 74 ASN QB not found in molecular structure
%READC-ERR: atom 74 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 74 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 74 ASN QD2 not found in molecular structure
%READC-ERR: atom 75 ASN 2HB not found in molecular structure
%READC-ERR: atom 75 ASN 3HB not found in molecular structure
%READC-ERR: atom 75 ASN QB not found in molecular structure
%READC-ERR: atom 75 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 75 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 75 ASN QD2 not found in molecular structure
%READC-ERR: atom 76 LEU 2HB not found in molecular structure
%READC-ERR: atom 76 LEU 3HB not found in molecular structure
%READC-ERR: atom 76 LEU QB not found in molecular structure
%READC-ERR: atom 76 LEU QD1 not found in molecular structure
%READC-ERR: atom 76 LEU QD2 not found in molecular structure
%READC-ERR: atom 76 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 76 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 76 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 76 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 76 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 76 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 76 LEU QQD not found in molecular structure
%READC-ERR: atom 77 GLU 2HB not found in molecular structure
%READC-ERR: atom 77 GLU 3HB not found in molecular structure
%READC-ERR: atom 77 GLU QB not found in molecular structure
%READC-ERR: atom 77 GLU 2HG not found in molecular structure
%READC-ERR: atom 77 GLU 3HG not found in molecular structure
%READC-ERR: atom 77 GLU QG not found in molecular structure
%READC-ERR: atom 78 ASP 2HB not found in molecular structure
%READC-ERR: atom 78 ASP 3HB not found in molecular structure
%READC-ERR: atom 78 ASP QB not found in molecular structure
%READC-ERR: atom 79 GLY 1HA not found in molecular structure
%READC-ERR: atom 79 GLY 2HA not found in molecular structure
%READC-ERR: atom 79 GLY QA not found in molecular structure
%READC-ERR: atom 80 LYS 2HB not found in molecular structure
%READC-ERR: atom 80 LYS 3HB not found in molecular structure
%READC-ERR: atom 80 LYS QB not found in molecular structure
%READC-ERR: atom 80 LYS 2HG not found in molecular structure
%READC-ERR: atom 80 LYS 3HG not found in molecular structure
%READC-ERR: atom 80 LYS QG not found in molecular structure
%READC-ERR: atom 80 LYS 2HD not found in molecular structure
%READC-ERR: atom 80 LYS 3HD not found in molecular structure
%READC-ERR: atom 80 LYS QD not found in molecular structure
%READC-ERR: atom 80 LYS 2HE not found in molecular structure
%READC-ERR: atom 80 LYS 3HE not found in molecular structure
%READC-ERR: atom 80 LYS QE not found in molecular structure
%READC-ERR: atom 80 LYS 1HZ not found in molecular structure
%READC-ERR: atom 80 LYS 2HZ not found in molecular structure
%READC-ERR: atom 80 LYS 3HZ not found in molecular structure
%READC-ERR: atom 80 LYS QZ not found in molecular structure
%READC-ERR: atom 81 TYR 2HB not found in molecular structure
%READC-ERR: atom 81 TYR 3HB not found in molecular structure
%READC-ERR: atom 81 TYR QB not found in molecular structure
%READC-ERR: atom 81 TYR QD not found in molecular structure
%READC-ERR: atom 81 TYR QE not found in molecular structure
%READC-ERR: atom 81 TYR QR not found in molecular structure
%READC-ERR: atom 82 LEU 2HB not found in molecular structure
%READC-ERR: atom 82 LEU 3HB not found in molecular structure
%READC-ERR: atom 82 LEU QB not found in molecular structure
%READC-ERR: atom 82 LEU QD1 not found in molecular structure
%READC-ERR: atom 82 LEU QD2 not found in molecular structure
%READC-ERR: atom 82 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 82 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 82 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 82 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 82 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 82 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 82 LEU QQD not found in molecular structure
%READC-ERR: atom 83 GLN 2HB not found in molecular structure
%READC-ERR: atom 83 GLN 3HB not found in molecular structure
%READC-ERR: atom 83 GLN QB not found in molecular structure
%READC-ERR: atom 83 GLN 2HG not found in molecular structure
%READC-ERR: atom 83 GLN 3HG not found in molecular structure
%READC-ERR: atom 83 GLN QG not found in molecular structure
%READC-ERR: atom 83 GLN 1HE2 not found in molecular structure
%READC-ERR: atom 83 GLN 2HE2 not found in molecular structure
%READC-ERR: atom 83 GLN QE2 not found in molecular structure
%READC-ERR: atom 84 PHE 2HB not found in molecular structure
%READC-ERR: atom 84 PHE 3HB not found in molecular structure
%READC-ERR: atom 84 PHE QB not found in molecular structure
%READC-ERR: atom 84 PHE QD not found in molecular structure
%READC-ERR: atom 84 PHE QE not found in molecular structure
%READC-ERR: atom 84 PHE QR not found in molecular structure
%READC-ERR: atom 85 ILE QG2 not found in molecular structure
%READC-ERR: atom 85 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 85 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 85 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 85 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 85 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 85 ILE QG1 not found in molecular structure
%READC-ERR: atom 85 ILE QD1 not found in molecular structure
%READC-ERR: atom 85 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 85 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 85 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 86 TYR 2HB not found in molecular structure
%READC-ERR: atom 86 TYR 3HB not found in molecular structure
%READC-ERR: atom 86 TYR QB not found in molecular structure
%READC-ERR: atom 86 TYR QD not found in molecular structure
%READC-ERR: atom 86 TYR QE not found in molecular structure
%READC-ERR: atom 86 TYR QR not found in molecular structure
%READC-ERR: atom 87 ASP 2HB not found in molecular structure
%READC-ERR: atom 87 ASP 3HB not found in molecular structure
%READC-ERR: atom 87 ASP QB not found in molecular structure
%READC-ERR: atom 88 ARG 2HB not found in molecular structure
%READC-ERR: atom 88 ARG 3HB not found in molecular structure
%READC-ERR: atom 88 ARG QB not found in molecular structure
%READC-ERR: atom 88 ARG 2HG not found in molecular structure
%READC-ERR: atom 88 ARG 3HG not found in molecular structure
%READC-ERR: atom 88 ARG QG not found in molecular structure
%READC-ERR: atom 88 ARG 2HD not found in molecular structure
%READC-ERR: atom 88 ARG 3HD not found in molecular structure
%READC-ERR: atom 88 ARG QD not found in molecular structure
%READC-ERR: atom 88 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 88 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 88 ARG QH1 not found in molecular structure
%READC-ERR: atom 88 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 88 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 88 ARG QH2 not found in molecular structure
%READC-ERR: atom 89 ASP 2HB not found in molecular structure
%READC-ERR: atom 89 ASP 3HB not found in molecular structure
%READC-ERR: atom 89 ASP QB not found in molecular structure
%READC-ERR: atom 90 ARG 2HB not found in molecular structure
%READC-ERR: atom 90 ARG 3HB not found in molecular structure
%READC-ERR: atom 90 ARG QB not found in molecular structure
%READC-ERR: atom 90 ARG 2HG not found in molecular structure
%READC-ERR: atom 90 ARG 3HG not found in molecular structure
%READC-ERR: atom 90 ARG QG not found in molecular structure
%READC-ERR: atom 90 ARG 2HD not found in molecular structure
%READC-ERR: atom 90 ARG 3HD not found in molecular structure
%READC-ERR: atom 90 ARG QD not found in molecular structure
%READC-ERR: atom 90 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 90 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 90 ARG QH1 not found in molecular structure
%READC-ERR: atom 90 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 90 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 90 ARG QH2 not found in molecular structure
%READC-ERR: atom 91 THR QG2 not found in molecular structure
%READC-ERR: atom 91 THR 1HG2 not found in molecular structure
%READC-ERR: atom 91 THR 2HG2 not found in molecular structure
%READC-ERR: atom 91 THR 3HG2 not found in molecular structure
%READC-ERR: atom 92 PHE 2HB not found in molecular structure
%READC-ERR: atom 92 PHE 3HB not found in molecular structure
%READC-ERR: atom 92 PHE QB not found in molecular structure
%READC-ERR: atom 92 PHE QD not found in molecular structure
%READC-ERR: atom 92 PHE QE not found in molecular structure
%READC-ERR: atom 92 PHE QR not found in molecular structure
%READC-ERR: atom 93 TYR 2HB not found in molecular structure
%READC-ERR: atom 93 TYR 3HB not found in molecular structure
%READC-ERR: atom 93 TYR QB not found in molecular structure
%READC-ERR: atom 93 TYR QD not found in molecular structure
%READC-ERR: atom 93 TYR QE not found in molecular structure
%READC-ERR: atom 93 TYR QR not found in molecular structure
%READC-ERR: atom 94 VAL QG1 not found in molecular structure
%READC-ERR: atom 94 VAL QG2 not found in molecular structure
%READC-ERR: atom 94 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 94 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 94 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 94 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 94 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 94 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 94 VAL QQG not found in molecular structure
%READC-ERR: atom 95 ILE QG2 not found in molecular structure
%READC-ERR: atom 95 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 95 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 95 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 95 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 95 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 95 ILE QG1 not found in molecular structure
%READC-ERR: atom 95 ILE QD1 not found in molecular structure
%READC-ERR: atom 95 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 95 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 95 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 96 ILE QG2 not found in molecular structure
%READC-ERR: atom 96 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 96 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 96 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 96 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 96 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 96 ILE QG1 not found in molecular structure
%READC-ERR: atom 96 ILE QD1 not found in molecular structure
%READC-ERR: atom 96 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 96 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 96 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 97 TYR 2HB not found in molecular structure
%READC-ERR: atom 97 TYR 3HB not found in molecular structure
%READC-ERR: atom 97 TYR QB not found in molecular structure
%READC-ERR: atom 97 TYR QD not found in molecular structure
%READC-ERR: atom 97 TYR QE not found in molecular structure
%READC-ERR: atom 97 TYR QR not found in molecular structure
%READC-ERR: atom 98 GLY 1HA not found in molecular structure
%READC-ERR: atom 98 GLY 2HA not found in molecular structure
%READC-ERR: atom 98 GLY QA not found in molecular structure
%READC-ERR: atom 99 HIS 2HB not found in molecular structure
%READC-ERR: atom 99 HIS 3HB not found in molecular structure
%READC-ERR: atom 99 HIS QB not found in molecular structure
%READC-ERR: atom 100 ASN 2HB not found in molecular structure
%READC-ERR: atom 100 ASN 3HB not found in molecular structure
%READC-ERR: atom 100 ASN QB not found in molecular structure
%READC-ERR: atom 100 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 100 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 100 ASN QD2 not found in molecular structure
%READC-ERR: atom 101 MET 2HB not found in molecular structure
%READC-ERR: atom 101 MET 3HB not found in molecular structure
%READC-ERR: atom 101 MET QB not found in molecular structure
%READC-ERR: atom 101 MET 2HG not found in molecular structure
%READC-ERR: atom 101 MET 3HG not found in molecular structure
%READC-ERR: atom 101 MET QG not found in molecular structure
%READC-ERR: atom 101 MET QE not found in molecular structure
%READC-ERR: atom 101 MET 1HE not found in molecular structure
%READC-ERR: atom 101 MET 2HE not found in molecular structure
%READC-ERR: atom 101 MET 3HE not found in molecular structure
%READC-ERR: atom 102 CYS 2HB not found in molecular structure
%READC-ERR: atom 102 CYS 3HB not found in molecular structure
%READC-ERR: atom 102 CYS QB not found in molecular structure
%READC-ERR: atom 102 CYS 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 ( $log_level = verbose ) then
CNSsolve> set message=normal echo=on end
CNSsolve> else
CNSsolve> set message=off echo=off end
CNSsolve> end if
CNSsolve>
CNSsolve>
CNSsolve> identity (store1) (none)
SELRPN: 0 atoms have been selected out of 1677
CNSsolve>
CNSsolve> identity (store1) (&atom_build)
SELRPN: 507 atoms have been selected out of 1677
CNSsolve> identity (store1) (store1 or hydrogen)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve>
CNSsolve> show sum(1) (store1)
SELRPN: 830 atoms have been selected out of 1677
SHOW: sum over selected elements = 830.000000
CNSsolve> evaluate ($tobuild=$result)
EVALUATE: symbol $TOBUILD set to 830.000 (real)
CNSsolve>
CNSsolve> !evaluate ($tobuild=0)
CNSsolve>
CNSsolve> if ( $tobuild > 0 ) then
NEXTCD: condition evaluated as true
CNSsolve>
CNSsolve> fix selection=(not(store1)) end
SELRPN: 847 atoms have been selected out of 1677
CNSsolve>
CNSsolve> show sum(1) (store1)
SELRPN: 830 atoms have been selected out of 1677
SHOW: sum over selected elements = 830.000000
CNSsolve> evaluate ($moving=$result)
EVALUATE: symbol $MOVING set to 830.000 (real)
CNSsolve>
CNSsolve> if ( $moving > 0 ) then
NEXTCD: condition evaluated as true
CNSsolve> for $id in id (tag and byres(store1)) loop avco
SELRPN: 102 atoms have been selected out of 1677
FOR ID LOOP: symbol ID set to 1.00000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 1.342000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 1.34200 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 0.564778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.564778 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -1.914111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.91411 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 20.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = 5.728857
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 5.72886 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = -0.192429
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.192429 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = -1.974000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.97400 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 30.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 8.149900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 8.14990 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 0.570300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.570300 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -4.364600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.36460 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 42.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 5.251727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 5.25173 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 0.632000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.632000 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -8.376000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.37600 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 56.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 8.433800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 8.43380 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -0.663600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.663600 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -9.713000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.71300 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 63.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 9.370909
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.37091 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -0.457727
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.457727 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -13.861455
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.8615 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 78.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 13.662300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.6623 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -0.260300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.260300 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -12.507700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.5077 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 94.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 15.789455
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.7895 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 2.467091
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.46709 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -15.565545
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.5655 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 111.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 21.624389
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.6244 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -0.312778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.312778 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -14.694167
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.6942 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 131.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 22.880600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.8806 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 2.501100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.50110 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -16.402700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.4027 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 148.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 25.829364
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.8294 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -1.179636
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.17964 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -19.339636
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.3396 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 170.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 29.111375
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 29.1114 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 0.168375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.168375 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -19.963250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.9633 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 184.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 28.674556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 28.6746 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -0.098667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.986667E-01 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -25.412667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.4127 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 204.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 32.789727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 32.7897 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -3.446364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.44636 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -24.575727
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.5757 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 223.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 32.922889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 32.9229 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -3.298000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.29800 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -29.390889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -29.3909 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 234.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 35.837000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 35.8370 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -5.548364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.54836 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -27.292455
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.2925 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 249.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 32.695273
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 32.6953 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -8.747636
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.74764 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -25.313000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.3130 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 271.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 29.099222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 29.0992 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -5.809222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.80922 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -27.588444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.5884 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 282.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 31.079444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 31.0794 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -7.047667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.04767 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -31.421111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -31.4211 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 293.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 29.814727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 29.8147 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -10.959455
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.9595 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -31.123727
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -31.1237 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 315.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 28.661000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 28.6610 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -10.790222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.7902 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -27.462222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.4622 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 326.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 25.596545
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.5965 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -8.968455
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.96845 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -24.499545
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.4995 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 28.699636
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 28.6996 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -8.237636
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.23764 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -20.982727
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.9827 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 360.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 24.977182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.9772 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -9.800000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.80000 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -18.463273
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.4633 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 379.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 25.561125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.5611 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -7.216250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.21625 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -15.402375
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.4024 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 393.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 26.677636
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.6776 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -10.133818
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.1338 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -11.601455
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.6015 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 412.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 23.848200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.8482 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -6.843400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.84340 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -11.218800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.2188 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 419.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 20.027778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.0278 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -8.408389
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.40839 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -15.014167
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.0142 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 439.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 21.755700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.7557 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -12.159000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.1590 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -12.256900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.2569 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 453.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 22.570636
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.5706 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -10.672909
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.6729 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -7.855455
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.85545 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 468.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 17.849526
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.8495 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -6.075158
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.07516 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -9.619053
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.61905 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 489.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 16.320833
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.3208 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -10.159333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.1593 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -12.311278
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.3113 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 509.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 16.720125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.7201 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -15.023375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.0234 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -10.461375
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.4614 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 523.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = 15.799714
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.7997 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = -16.746429
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.7464 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = -13.947286
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.9473 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 533.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 14.670125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.6701 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -19.336500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.3365 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -16.183000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.1830 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 547.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 16.860056
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.8601 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -22.498222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -22.4982 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -19.299944
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.2999 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 567.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 15.446500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.4465 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -18.104375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.1044 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -21.919250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.9193 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 581.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 14.323182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.3232 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -20.132818
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.1328 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -25.648909
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.6489 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 600.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 14.075182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.0752 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -16.490818
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.4908 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -27.235455
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.2355 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 614.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 15.061600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.0616 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -12.435200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.4352 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -26.154600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.1546 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 630.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 12.131400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.1314 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -9.894400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.89440 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -27.274600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.2746 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 642.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 15.326091
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.3261 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -6.554000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.55400 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -28.007636
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.0076 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 661.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 11.852545
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.8525 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -3.477273
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.47727 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -27.991545
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.9915 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 680.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 14.317900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.3179 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 0.122900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.122900 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -30.690500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -30.6905 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 692.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 15.415263
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.4153 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 4.448053
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.44805 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -31.111737
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -31.1117 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 713.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 12.091000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.0910 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 2.776111
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.77611 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -34.627444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -34.6274 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 724.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 9.844400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.84440 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -0.206800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.206800 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -34.069600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -34.0696 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 731.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = 12.522143
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.5221 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -1.834143
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.83414 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -36.961071
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -36.9611 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 755.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 11.898778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.8988 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -6.153778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.15378 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -33.162889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -33.1629 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 766.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = 16.017682
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.0177 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = -5.092727
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.09273 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = -33.752045
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -33.7520 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 790.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 15.337091
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.3371 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -11.459455
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.4595 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -31.665818
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -31.6658 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 804.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 18.365200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.3652 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -11.648600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.6486 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -28.331600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.3316 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 820.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = 19.467571
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.4676 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -17.350357
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.3504 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -28.372071
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.3721 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 844.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 19.351600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.3516 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -14.876600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.8766 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -22.448200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.4482 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 861.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 20.857636
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.8576 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -18.647909
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.6479 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -22.016000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.0160 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 883.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 20.644364
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.6444 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -17.400364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.4004 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -16.604182
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.6042 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 905.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = 26.088000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.0880 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -21.118500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.1185 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -17.782571
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.7826 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 929.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 25.412800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.4128 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -19.726000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.7260 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -12.986800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.9868 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 936.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 27.004364
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.0044 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -17.064273
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.0643 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -9.843000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.84300 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 951.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 28.132727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 28.1327 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -14.261545
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.2615 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -14.556273
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.5563 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 973.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 24.719200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.7192 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -13.650200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.6502 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -17.092300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.0923 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 989.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 28.154833
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 28.1548 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -14.389389
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.3894 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -19.861056
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.8611 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1009.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 23.462000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.4620 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -12.765091
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.7651 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -24.116455
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.1165 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1028.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 24.502091
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.5021 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -16.207455
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.2075 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -26.821545
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.8215 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1042.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 24.609000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.6090 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -15.631200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.6312 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -30.688100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -30.6881 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1058.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 22.493000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.4930 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -12.085600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.0856 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -31.401200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -31.4012 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1065.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = 23.781727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.7817 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = -6.911000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.91100 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = -28.454409
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.4544 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1089.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 25.012273
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.0123 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -10.223091
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.2231 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -33.395636
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -33.3956 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1104.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 21.601900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.6019 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -8.776700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.77670 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -34.684900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -34.6849 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1118.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 20.769167
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.7692 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -3.856778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.85678 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -30.275722
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -30.2757 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1138.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 25.352300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.3523 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -4.453700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.45370 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -31.995200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -31.9952 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1154.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 26.138182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.1382 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -5.298818
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.29882 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -36.470455
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -36.4705 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1176.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 21.200100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.2001 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -2.603400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.60340 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -35.821100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -35.8211 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1188.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 22.786900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.7869 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 0.021800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.218000E-01 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -33.584000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -33.5840 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1202.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 26.777200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.7772 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 0.197500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.197500 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -36.602800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -36.6028 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1216.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 27.664727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.6647 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 1.060818
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.06082 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -32.437545
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -32.4375 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1235.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 32.058455
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 32.0585 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 2.221182
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.22118 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -31.185000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -31.1850 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1250.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 33.370900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 33.3709 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 1.757800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.75780 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -27.429500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.4295 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1262.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 30.984000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 30.9840 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 5.054000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 5.05400 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -26.149200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.1492 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1269.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 27.668818
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.6688 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 6.314545
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.31455 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -27.436636
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.4366 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1291.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 27.519789
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.5198 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 5.618684
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 5.61868 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -21.492579
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.4926 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1312.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 23.352182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.3522 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 1.595091
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.59509 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -23.359364
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.3594 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1331.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 19.499000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.4990 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 3.298364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 3.29836 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -20.080091
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.0801 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1348.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 19.020778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.0208 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -2.285444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.28544 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -21.432556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.4326 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1368.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 14.027364
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.0274 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 0.375364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.375364 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -19.500273
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.5003 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1387.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 15.273211
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.2732 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -4.022421
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.02242 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -17.665684
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.6657 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1408.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 8.698200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 8.69820 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -4.036000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.03600 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -17.323100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.3231 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1420.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = 9.478000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.47800 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -6.316571
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.31657 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -12.904429
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.9044 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1444.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 8.380800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 8.38080 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -8.733900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.73390 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -18.753100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.7531 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1456.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = 8.668000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 8.66800 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -11.289143
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.2891 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -22.594000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.5940 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1480.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 10.366818
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.3668 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -6.617364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.61736 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -22.884000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.8840 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1494.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 14.829444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.8294 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -6.616556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.61656 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -21.989167
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.9892 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1514.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 11.478579
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.4786 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -1.102737
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.10274 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -23.420947
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.4209 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1535.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 17.361600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.3616 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 0.497500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.497500 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -25.691500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.6915 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1551.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 17.620364
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.6204 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 4.621636
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.62164 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -24.332818
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.3328 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1570.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 20.957000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.9570 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 5.888727
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 5.88873 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -27.133182
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.1332 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1589.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 21.629947
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.6299 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 8.713737
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 8.71374 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -23.021632
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.0216 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1610.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 22.135600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.1356 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 11.736600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 11.7366 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -28.172600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.1726 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1617.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 15 atoms have been selected out of 1677
SHOW: average of selected elements = 21.638933
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.6389 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 15 atoms have been selected out of 1677
SHOW: average of selected elements = 14.866800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 14.8668 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 15 atoms have been selected out of 1677
SHOW: average of selected elements = -31.504800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -31.5048 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1635.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 23.180400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.1804 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 11.370900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 11.3709 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -35.372900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -35.3729 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1649.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 22.980300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.9803 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 14.701000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 14.7010 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -38.581000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -38.5810 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1666.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 21.145125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.1451 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 11.492000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 11.4920 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -40.302250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -40.3022 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 1677
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 $id) and store1)
CNSsolve>
CNSsolve> end loop avco
CNSsolve>
CNSsolve> do (x=x+random(2.0)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (y=y+random(2.0)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (z=z+random(2.0)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve>
CNSsolve> {- start parameter for the side chain building -}
CNSsolve> parameter
PARRDR> nbonds
NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1.
NBDSET> rexp=2 irexp=2 inhibit=0.25
NBDSET> end
PARRDR> end
CNSsolve>
CNSsolve> {- Friction coefficient, in 1/ps. -}
CNSsolve> do (fbeta=100) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve>
CNSsolve> evaluate ($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: 830 atoms have been selected out of 1677
CNSsolve>
CNSsolve> do (mass=20) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve>
CNSsolve> igroup interaction
SELRPN> (store1) (store1 or known)
SELRPN: 830 atoms have been selected out of 1677
SELRPN: 1677 atoms have been selected out of 1677
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= 2490
NBONDS: generating intra-molecular exclusion list with mode=-2
MAKINB: mode -2 found 830 exclusions and 0 interactions(1-4)
%atoms " -9 -PHE -HD2 " and " -9 -PHE -HZ " only 0.10 A apart
%atoms " -11 -LYS -HA " and " -11 -LYS -HZ1 " only 0.05 A apart
%atoms " -22 -LEU -HD11" and " -22 -LEU -HD22" only 0.06 A apart
%atoms " -28 -PHE -HE1 " and " -28 -PHE -HE2 " only 0.09 A apart
%atoms " -48 -ARG -HD2 " and " -48 -ARG -HH11" only 0.09 A apart
%atoms " -55 -LYS -HD1 " and " -55 -LYS -HE1 " only 0.08 A apart
%atoms " -68 -GLU -HN " and " -68 -GLU -HG2 " only 0.07 A apart
%atoms " -85 -ILE -HG11" and " -85 -ILE -HG23" only 0.07 A apart
%atoms " -88 -ARG -HH12" and " -88 -ARG -HH22" only 0.07 A apart
%atoms " -93 -TYR -HD2 " and " -93 -TYR -HE1 " only 0.07 A apart
%atoms " -94 -VAL -HN " and " -94 -VAL -HG21" only 0.07 A apart
NBONDS: found 104823 intra-atom interactions
NBONDS: found 11 nonbonded violations
%atoms " -39 -THR -HA " and " -39 -THR -HB " only 0.09 A apart
%atoms " -84 -PHE -HE1 " and " -84 -PHE -HZ " only 0.07 A apart
NBONDS: found 103221 intra-atom interactions
NBONDS: found 2 nonbonded violations
NBONDS: found 98556 intra-atom interactions
NBONDS: found 95937 intra-atom interactions
NBONDS: found 95917 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0000 -----------------------
| Etotal =439869.784 grad(E)=603.445 E(BOND)=80336.418 E(ANGL)=200199.666 |
| E(VDW )=159333.699 |
-------------------------------------------------------------------------------
NBONDS: found 96209 intra-atom interactions
NBONDS: found 96363 intra-atom interactions
NBONDS: found 96166 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0000 -----------------------
| Etotal =151611.582 grad(E)=334.822 E(BOND)=23231.476 E(ANGL)=50308.526 |
| E(VDW )=78071.580 |
-------------------------------------------------------------------------------
NBONDS: found 96002 intra-atom interactions
NBONDS: found 95896 intra-atom interactions
--------------- cycle= 30 ------ stepsize= 0.0000 -----------------------
| Etotal =137253.861 grad(E)=317.330 E(BOND)=21487.433 E(ANGL)=43295.835 |
| E(VDW )=72470.593 |
-------------------------------------------------------------------------------
NBONDS: found 95929 intra-atom interactions
--------------- cycle= 40 ------ stepsize= -0.0001 -----------------------
| Etotal =135733.338 grad(E)=317.396 E(BOND)=21886.560 E(ANGL)=42537.405 |
| E(VDW )=71309.373 |
-------------------------------------------------------------------------------
NBONDS: found 95922 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0007 -----------------------
| Etotal =134828.431 grad(E)=315.503 E(BOND)=21420.989 E(ANGL)=42130.735 |
| E(VDW )=71276.706 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
CNSsolve>
CNSsolve> do (vx=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (vy=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (vz=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
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)=555655.240 E(kin)=768.346 temperature=310.562 |
| Etotal =554886.895 grad(E)=749.990 E(BOND)=21420.989 E(ANGL)=42130.735 |
| E(IMPR)=491335.170 |
-------------------------------------------------------------------------------
-------------------- final step= 50 at 0.02500 ps ---------------------
| E(kin)+E(total)=346685.616 E(kin)=63663.564 temperature=25732.500 |
| Etotal =283022.053 grad(E)=411.467 E(BOND)=41066.410 E(ANGL)=107374.037 |
| E(IMPR)=134581.606 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 20.51574 -5.79465 -23.17013
velocity [A/ps] : -0.73622 -0.73750 0.79019
ang. mom. [amu A/ps] :-259092.13543 688514.48674 -88563.75354
kin. ener. [Kcal/mol] : 33.92874
CNSsolve>
CNSsolve> flags include vdw end
CNSsolve>
CNSsolve> minimize powell nstep=50 nprint=10 end
POWELL: number of degrees of freedom= 2490
NBONDS: found 95785 intra-atom interactions
NBONDS: found 95719 intra-atom interactions
NBONDS: found 95801 intra-atom interactions
NBONDS: found 95772 intra-atom interactions
NBONDS: found 95782 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0003 -----------------------
| Etotal =247494.060 grad(E)=376.092 E(BOND)=36662.571 E(ANGL)=57954.379 |
| E(IMPR)=109806.681 E(VDW )=43070.429 |
-------------------------------------------------------------------------------
NBONDS: found 95865 intra-atom interactions
NBONDS: found 95847 intra-atom interactions
NBONDS: found 95810 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0002 -----------------------
| Etotal =167900.149 grad(E)=268.384 E(BOND)=21189.735 E(ANGL)=29994.012 |
| E(IMPR)=71869.083 E(VDW )=44847.318 |
-------------------------------------------------------------------------------
NBONDS: found 95914 intra-atom interactions
NBONDS: found 95905 intra-atom interactions
NBONDS: found 95866 intra-atom interactions
--------------- cycle= 30 ------ stepsize= 0.0000 -----------------------
| Etotal =136037.759 grad(E)=266.175 E(BOND)=18893.457 E(ANGL)=19602.932 |
| E(IMPR)=55185.376 E(VDW )=42355.993 |
-------------------------------------------------------------------------------
NBONDS: found 95921 intra-atom interactions
NBONDS: found 95882 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0002 -----------------------
| Etotal =125946.873 grad(E)=259.871 E(BOND)=18553.401 E(ANGL)=17176.077 |
| E(IMPR)=49105.484 E(VDW )=41111.911 |
-------------------------------------------------------------------------------
NBONDS: found 95906 intra-atom interactions
NBONDS: found 95902 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0002 -----------------------
| Etotal =117924.283 grad(E)=262.155 E(BOND)=18047.757 E(ANGL)=15777.752 |
| E(IMPR)=42729.640 E(VDW )=41369.134 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
CNSsolve>
CNSsolve> do (vx=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (vy=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (vz=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
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)=118683.918 E(kin)=759.635 temperature=307.041 |
| Etotal =117924.283 grad(E)=262.155 E(BOND)=18047.757 E(ANGL)=15777.752 |
| E(IMPR)=42729.640 E(VDW )=41369.134 |
-------------------------------------------------------------------------------
NBONDS: found 95895 intra-atom interactions
NBONDS: found 95903 intra-atom interactions
NBONDS: found 95913 intra-atom interactions
-------------------- final step= 50 at 0.02500 ps ---------------------
| E(kin)+E(total)=115598.395 E(kin)=2297.398 temperature=928.597 |
| Etotal =113300.997 grad(E)=261.816 E(BOND)=18478.378 E(ANGL)=14108.917 |
| E(IMPR)=40169.893 E(VDW )=40543.809 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 20.50779 -5.80463 -23.14978
velocity [A/ps] : 0.02933 0.04140 -0.03905
ang. mom. [amu A/ps] : -7407.64886 -10539.68416 -15207.27728
kin. ener. [Kcal/mol] : 0.08131
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= 2490
NBONDS: generating intra-molecular exclusion list with mode=-3
MAKINB: mode -3 found 2719 exclusions and 0 interactions(1-4)
NBONDS: found 94017 intra-atom interactions
NBONDS: found 94528 intra-atom interactions
NBONDS: found 94581 intra-atom interactions
NBONDS: found 94520 intra-atom interactions
NBONDS: found 94486 intra-atom interactions
NBONDS: found 94520 intra-atom interactions
NBONDS: found 94460 intra-atom interactions
--------------- cycle= 25 ------ stepsize= 0.0000 -----------------------
| Etotal =43802.470 grad(E)=80.249 E(BOND)=2103.202 E(ANGL)=12827.528 |
| E(IMPR)=28868.700 E(VDW )=3.040 |
-------------------------------------------------------------------------------
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =44878.631 grad(E)=239.746 E(BOND)=1981.344 E(ANGL)=11887.407 |
| E(IMPR)=31006.926 E(VDW )=2.953 |
-------------------------------------------------------------------------------
--------------- cycle= 75 ------ stepsize= 0.0000 -----------------------
| Etotal =42653.205 grad(E)=67.954 E(BOND)=1981.347 E(ANGL)=11887.435 |
| E(IMPR)=28781.470 E(VDW )=2.953 |
-------------------------------------------------------------------------------
POWELL: Line search terminated
POWELL: Current coordinates set to last minimum
CNSsolve>
CNSsolve> do (vx=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (vy=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (vz=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
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)=43396.962 E(kin)=743.757 temperature=300.623 |
| Etotal =42653.205 grad(E)=67.954 E(BOND)=1981.347 E(ANGL)=11887.435 |
| E(IMPR)=28781.470 E(VDW )=2.953 |
-------------------------------------------------------------------------------
NBONDS: found 94497 intra-atom interactions
NBONDS: found 94584 intra-atom interactions
NBONDS: found 94598 intra-atom interactions
NBONDS: found 94585 intra-atom interactions
NBONDS: found 94603 intra-atom interactions
NBONDS: found 94622 intra-atom interactions
NBONDS: found 94576 intra-atom interactions
NBONDS: found 94552 intra-atom interactions
NBONDS: found 94489 intra-atom interactions
NBONDS: found 94488 intra-atom interactions
NBONDS: found 94491 intra-atom interactions
NBONDS: found 94525 intra-atom interactions
NBONDS: found 94533 intra-atom interactions
NBONDS: found 94495 intra-atom interactions
NBONDS: found 94524 intra-atom interactions
NBONDS: found 94522 intra-atom interactions
NBONDS: found 94545 intra-atom interactions
NBONDS: found 94549 intra-atom interactions
NBONDS: found 94574 intra-atom interactions
NBONDS: found 94596 intra-atom interactions
NBONDS: found 94557 intra-atom interactions
NBONDS: found 94500 intra-atom interactions
NBONDS: found 94526 intra-atom interactions
NBONDS: found 94536 intra-atom interactions
NBONDS: found 94563 intra-atom interactions
NBONDS: found 94570 intra-atom interactions
NBONDS: found 94566 intra-atom interactions
NBONDS: found 94529 intra-atom interactions
NBONDS: found 94479 intra-atom interactions
NBONDS: found 94497 intra-atom interactions
NBONDS: found 94521 intra-atom interactions
NBONDS: found 94578 intra-atom interactions
NBONDS: found 94562 intra-atom interactions
NBONDS: found 94524 intra-atom interactions
NBONDS: found 94487 intra-atom interactions
NBONDS: found 94474 intra-atom interactions
NBONDS: found 94459 intra-atom interactions
NBONDS: found 94481 intra-atom interactions
-------------------- final step= 500 at 0.25000 ps ---------------------
| E(kin)+E(total)=11050.241 E(kin)=3943.759 temperature=1594.048 |
| Etotal =7106.482 grad(E)=123.235 E(BOND)=2185.491 E(ANGL)=1532.984 |
| E(IMPR)=3387.268 E(VDW )=0.739 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 20.50910 -5.80713 -23.15425
velocity [A/ps] : 0.26847 0.19004 -0.42695
ang. mom. [amu A/ps] : 29495.21193 39534.56978 -30914.49929
kin. ener. [Kcal/mol] : 5.76237
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= 2490
NBONDS: generating intra-molecular exclusion list with mode=-3
MAKINB: mode -3 found 2719 exclusions and 0 interactions(1-4)
NBONDS: found 94482 intra-atom interactions
NBONDS: found 94488 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: 830 atoms have been selected out of 1677
CNSsolve>
CNSsolve> do (vx=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (vy=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve> do (vz=maxwell($bath)) (store1)
SELRPN: 830 atoms have been selected out of 1677
CNSsolve>
CNSsolve> dynamics cartesian
Cartesian Dynamics> nstep=$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)=6075.455 E(kin)=725.515 temperature=293.250 |
| Etotal =5349.940 grad(E)=99.964 E(BOND)=727.058 E(ANGL)=1232.271 |
| E(DIHE)=66.798 E(IMPR)=3257.805 E(VDW )=66.008 |
-------------------------------------------------------------------------------
NBONDS: found 94528 intra-atom interactions
NBONDS: found 94546 intra-atom interactions
NBONDS: found 94538 intra-atom interactions
NBONDS: found 94514 intra-atom interactions
NBONDS: found 94505 intra-atom interactions
NBONDS: found 94491 intra-atom interactions
NBONDS: found 94488 intra-atom interactions
NBONDS: found 94484 intra-atom interactions
NBONDS: found 94481 intra-atom interactions
NBONDS: found 94493 intra-atom interactions
NBONDS: found 94488 intra-atom interactions
NBONDS: found 94494 intra-atom interactions
NBONDS: found 94510 intra-atom interactions
NBONDS: found 94541 intra-atom interactions
NBONDS: found 94562 intra-atom interactions
NBONDS: found 94560 intra-atom interactions
NBONDS: found 94550 intra-atom interactions
NBONDS: found 94561 intra-atom interactions
NBONDS: found 94554 intra-atom interactions
NBONDS: found 94550 intra-atom interactions
NBONDS: found 94583 intra-atom interactions
NBONDS: found 94556 intra-atom interactions
NBONDS: found 94553 intra-atom interactions
NBONDS: found 94538 intra-atom interactions
NBONDS: found 94512 intra-atom interactions
NBONDS: found 94497 intra-atom interactions
NBONDS: found 94496 intra-atom interactions
NBONDS: found 94483 intra-atom interactions
NBONDS: found 94491 intra-atom interactions
NBONDS: found 94498 intra-atom interactions
NBONDS: found 94510 intra-atom interactions
NBONDS: found 94516 intra-atom interactions
NBONDS: found 94500 intra-atom interactions
NBONDS: found 94481 intra-atom interactions
NBONDS: found 94466 intra-atom interactions
NBONDS: found 94482 intra-atom interactions
NBONDS: found 94484 intra-atom interactions
NBONDS: found 94502 intra-atom interactions
NBONDS: found 94484 intra-atom interactions
NBONDS: found 94504 intra-atom interactions
NBONDS: found 94487 intra-atom interactions
NBONDS: found 94513 intra-atom interactions
NBONDS: found 94497 intra-atom interactions
NBONDS: found 94515 intra-atom interactions
NBONDS: found 94530 intra-atom interactions
NBONDS: found 94532 intra-atom interactions
NBONDS: found 94548 intra-atom interactions
NBONDS: found 94554 intra-atom interactions
NBONDS: found 94551 intra-atom interactions
NBONDS: found 94536 intra-atom interactions
NBONDS: found 94527 intra-atom interactions
NBONDS: found 94527 intra-atom interactions
NBONDS: found 94512 intra-atom interactions
NBONDS: found 94491 intra-atom interactions
NBONDS: found 94481 intra-atom interactions
NBONDS: found 94477 intra-atom interactions
NBONDS: found 94487 intra-atom interactions
NBONDS: found 94501 intra-atom interactions
NBONDS: found 94513 intra-atom interactions
NBONDS: found 94502 intra-atom interactions
NBONDS: found 94484 intra-atom interactions
NBONDS: found 94486 intra-atom interactions
NBONDS: found 94488 intra-atom interactions
NBONDS: found 94494 intra-atom interactions
NBONDS: found 94498 intra-atom interactions
NBONDS: found 94533 intra-atom interactions
NBONDS: found 94541 intra-atom interactions
NBONDS: found 94541 intra-atom interactions
NBONDS: found 94544 intra-atom interactions
NBONDS: found 94539 intra-atom interactions
NBONDS: found 94552 intra-atom interactions
NBONDS: found 94534 intra-atom interactions
NBONDS: found 94514 intra-atom interactions
NBONDS: found 94488 intra-atom interactions
NBONDS: found 94489 intra-atom interactions
NBONDS: found 94471 intra-atom interactions
NBONDS: found 94484 intra-atom interactions
NBONDS: found 94506 intra-atom interactions
NBONDS: found 94506 intra-atom interactions
NBONDS: found 94508 intra-atom interactions
NBONDS: found 94512 intra-atom interactions
NBONDS: found 94530 intra-atom interactions
NBONDS: found 94542 intra-atom interactions
NBONDS: found 94556 intra-atom interactions
NBONDS: found 94519 intra-atom interactions
NBONDS: found 94513 intra-atom interactions
NBONDS: found 94509 intra-atom interactions
NBONDS: found 94505 intra-atom interactions
NBONDS: found 94499 intra-atom interactions
NBONDS: found 94503 intra-atom interactions
NBONDS: found 94509 intra-atom interactions
NBONDS: found 94528 intra-atom interactions
NBONDS: found 94539 intra-atom interactions
NBONDS: found 94534 intra-atom interactions
NBONDS: found 94590 intra-atom interactions
NBONDS: found 94594 intra-atom interactions
NBONDS: found 94578 intra-atom interactions
NBONDS: found 94558 intra-atom interactions
NBONDS: found 94549 intra-atom interactions
NBONDS: found 94511 intra-atom interactions
NBONDS: found 94520 intra-atom interactions
NBONDS: found 94537 intra-atom interactions
NBONDS: found 94549 intra-atom interactions
NBONDS: found 94539 intra-atom interactions
NBONDS: found 94558 intra-atom interactions
NBONDS: found 94575 intra-atom interactions
NBONDS: found 94572 intra-atom interactions
NBONDS: found 94557 intra-atom interactions
NBONDS: found 94534 intra-atom interactions
NBONDS: found 94494 intra-atom interactions
NBONDS: found 94523 intra-atom interactions
NBONDS: found 94554 intra-atom interactions
NBONDS: found 94603 intra-atom interactions
NBONDS: found 94664 intra-atom interactions
NBONDS: found 94693 intra-atom interactions
NBONDS: found 94654 intra-atom interactions
NBONDS: found 94621 intra-atom interactions
NBONDS: found 94566 intra-atom interactions
NBONDS: found 94526 intra-atom interactions
NBONDS: found 94514 intra-atom interactions
NBONDS: found 94495 intra-atom interactions
NBONDS: found 94497 intra-atom interactions
NBONDS: found 94520 intra-atom interactions
NBONDS: found 94547 intra-atom interactions
NBONDS: found 94562 intra-atom interactions
NBONDS: found 94582 intra-atom interactions
NBONDS: found 94601 intra-atom interactions
NBONDS: found 94604 intra-atom interactions
NBONDS: found 94593 intra-atom interactions
NBONDS: found 94576 intra-atom interactions
NBONDS: found 94559 intra-atom interactions
NBONDS: found 94542 intra-atom interactions
NBONDS: found 94526 intra-atom interactions
NBONDS: found 94500 intra-atom interactions
NBONDS: found 94480 intra-atom interactions
NBONDS: found 94504 intra-atom interactions
NBONDS: found 94524 intra-atom interactions
NBONDS: found 94536 intra-atom interactions
NBONDS: found 94552 intra-atom interactions
NBONDS: found 94583 intra-atom interactions
NBONDS: found 94585 intra-atom interactions
NBONDS: found 94574 intra-atom interactions
NBONDS: found 94573 intra-atom interactions
NBONDS: found 94566 intra-atom interactions
NBONDS: found 94553 intra-atom interactions
NBONDS: found 94530 intra-atom interactions
NBONDS: found 94519 intra-atom interactions
NBONDS: found 94514 intra-atom interactions
NBONDS: found 94532 intra-atom interactions
NBONDS: found 94530 intra-atom interactions
NBONDS: found 94541 intra-atom interactions
NBONDS: found 94554 intra-atom interactions
NBONDS: found 94561 intra-atom interactions
NBONDS: found 94542 intra-atom interactions
NBONDS: found 94540 intra-atom interactions
NBONDS: found 94535 intra-atom interactions
NBONDS: found 94522 intra-atom interactions
NBONDS: found 94510 intra-atom interactions
NBONDS: found 94514 intra-atom interactions
NBONDS: found 94534 intra-atom interactions
NBONDS: found 94550 intra-atom interactions
NBONDS: found 94549 intra-atom interactions
NBONDS: found 94559 intra-atom interactions
NBONDS: found 94553 intra-atom interactions
NBONDS: found 94546 intra-atom interactions
NBONDS: found 94529 intra-atom interactions
NBONDS: found 94521 intra-atom interactions
NBONDS: found 94507 intra-atom interactions
NBONDS: found 94495 intra-atom interactions
NBONDS: found 94480 intra-atom interactions
NBONDS: found 94476 intra-atom interactions
NBONDS: found 94510 intra-atom interactions
NBONDS: found 94538 intra-atom interactions
NBONDS: found 94567 intra-atom interactions
NBONDS: found 94580 intra-atom interactions
NBONDS: found 94586 intra-atom interactions
NBONDS: found 94587 intra-atom interactions
NBONDS: found 94582 intra-atom interactions
NBONDS: found 94523 intra-atom interactions
NBONDS: found 94504 intra-atom interactions
NBONDS: found 94500 intra-atom interactions
NBONDS: found 94500 intra-atom interactions
NBONDS: found 94494 intra-atom interactions
NBONDS: found 94487 intra-atom interactions
NBONDS: found 94490 intra-atom interactions
NBONDS: found 94502 intra-atom interactions
NBONDS: found 94532 intra-atom interactions
NBONDS: found 94547 intra-atom interactions
NBONDS: found 94565 intra-atom interactions
NBONDS: found 94584 intra-atom interactions
NBONDS: found 94596 intra-atom interactions
NBONDS: found 94591 intra-atom interactions
NBONDS: found 94572 intra-atom interactions
NBONDS: found 94553 intra-atom interactions
NBONDS: found 94517 intra-atom interactions
NBONDS: found 94489 intra-atom interactions
NBONDS: found 94452 intra-atom interactions
NBONDS: found 94416 intra-atom interactions
NBONDS: found 94419 intra-atom interactions
NBONDS: found 94456 intra-atom interactions
NBONDS: found 94497 intra-atom interactions
NBONDS: found 94529 intra-atom interactions
NBONDS: found 94568 intra-atom interactions
NBONDS: found 94585 intra-atom interactions
NBONDS: found 94600 intra-atom interactions
NBONDS: found 94589 intra-atom interactions
NBONDS: found 94558 intra-atom interactions
NBONDS: found 94534 intra-atom interactions
NBONDS: found 94497 intra-atom interactions
NBONDS: found 94465 intra-atom interactions
NBONDS: found 94458 intra-atom interactions
NBONDS: found 94463 intra-atom interactions
NBONDS: found 94475 intra-atom interactions
NBONDS: found 94479 intra-atom interactions
NBONDS: found 94496 intra-atom interactions
NBONDS: found 94526 intra-atom interactions
NBONDS: found 94521 intra-atom interactions
NBONDS: found 94517 intra-atom interactions
NBONDS: found 94533 intra-atom interactions
NBONDS: found 94533 intra-atom interactions
NBONDS: found 94529 intra-atom interactions
NBONDS: found 94533 intra-atom interactions
NBONDS: found 94523 intra-atom interactions
NBONDS: found 94505 intra-atom interactions
NBONDS: found 94494 intra-atom interactions
NBONDS: found 94495 intra-atom interactions
NBONDS: found 94487 intra-atom interactions
NBONDS: found 94486 intra-atom interactions
NBONDS: found 94480 intra-atom interactions
NBONDS: found 94488 intra-atom interactions
NBONDS: found 94480 intra-atom interactions
NBONDS: found 94480 intra-atom interactions
NBONDS: found 94486 intra-atom interactions
NBONDS: found 94491 intra-atom interactions
NBONDS: found 94502 intra-atom interactions
NBONDS: found 94498 intra-atom interactions
NBONDS: found 94490 intra-atom interactions
NBONDS: found 94489 intra-atom interactions
NBONDS: found 94523 intra-atom interactions
NBONDS: found 94528 intra-atom interactions
NBONDS: found 94548 intra-atom interactions
NBONDS: found 94567 intra-atom interactions
NBONDS: found 94567 intra-atom interactions
NBONDS: found 94553 intra-atom interactions
NBONDS: found 94540 intra-atom interactions
NBONDS: found 94529 intra-atom interactions
NBONDS: found 94516 intra-atom interactions
NBONDS: found 94498 intra-atom interactions
NBONDS: found 94482 intra-atom interactions
NBONDS: found 94449 intra-atom interactions
NBONDS: found 94469 intra-atom interactions
NBONDS: found 94478 intra-atom interactions
NBONDS: found 94490 intra-atom interactions
NBONDS: found 94502 intra-atom interactions
NBONDS: found 94494 intra-atom interactions
NBONDS: found 94519 intra-atom interactions
NBONDS: found 94550 intra-atom interactions
NBONDS: found 94572 intra-atom interactions
NBONDS: found 94578 intra-atom interactions
NBONDS: found 94574 intra-atom interactions
NBONDS: found 94569 intra-atom interactions
NBONDS: found 94557 intra-atom interactions
NBONDS: found 94498 intra-atom interactions
NBONDS: found 94450 intra-atom interactions
NBONDS: found 94441 intra-atom interactions
NBONDS: found 94434 intra-atom interactions
NBONDS: found 94427 intra-atom interactions
NBONDS: found 94421 intra-atom interactions
NBONDS: found 94428 intra-atom interactions
NBONDS: found 94486 intra-atom interactions
NBONDS: found 94546 intra-atom interactions
NBONDS: found 94582 intra-atom interactions
NBONDS: found 94605 intra-atom interactions
NBONDS: found 94603 intra-atom interactions
NBONDS: found 94576 intra-atom interactions
NBONDS: found 94562 intra-atom interactions
NBONDS: found 94535 intra-atom interactions
NBONDS: found 94504 intra-atom interactions
NBONDS: found 94491 intra-atom interactions
NBONDS: found 94469 intra-atom interactions
NBONDS: found 94445 intra-atom interactions
NBONDS: found 94439 intra-atom interactions
NBONDS: found 94443 intra-atom interactions
NBONDS: found 94463 intra-atom interactions
NBONDS: found 94514 intra-atom interactions
NBONDS: found 94541 intra-atom interactions
NBONDS: found 94556 intra-atom interactions
NBONDS: found 94551 intra-atom interactions
NBONDS: found 94538 intra-atom interactions
NBONDS: found 94513 intra-atom interactions
NBONDS: found 94512 intra-atom interactions
NBONDS: found 94510 intra-atom interactions
NBONDS: found 94515 intra-atom interactions
NBONDS: found 94507 intra-atom interactions
NBONDS: found 94494 intra-atom interactions
NBONDS: found 94494 intra-atom interactions
NBONDS: found 94496 intra-atom interactions
NBONDS: found 94499 intra-atom interactions
NBONDS: found 94508 intra-atom interactions
NBONDS: found 94514 intra-atom interactions
NBONDS: found 94535 intra-atom interactions
NBONDS: found 94543 intra-atom interactions
NBONDS: found 94559 intra-atom interactions
NBONDS: found 94571 intra-atom interactions
NBONDS: found 94578 intra-atom interactions
NBONDS: found 94565 intra-atom interactions
NBONDS: found 94543 intra-atom interactions
NBONDS: found 94531 intra-atom interactions
NBONDS: found 94507 intra-atom interactions
NBONDS: found 94482 intra-atom interactions
NBONDS: found 94464 intra-atom interactions
NBONDS: found 94473 intra-atom interactions
NBONDS: found 94517 intra-atom interactions
NBONDS: found 94551 intra-atom interactions
NBONDS: found 94581 intra-atom interactions
NBONDS: found 94583 intra-atom interactions
NBONDS: found 94572 intra-atom interactions
NBONDS: found 94539 intra-atom interactions
NBONDS: found 94511 intra-atom interactions
NBONDS: found 94510 intra-atom interactions
NBONDS: found 94526 intra-atom interactions
NBONDS: found 94530 intra-atom interactions
NBONDS: found 94528 intra-atom interactions
NBONDS: found 94503 intra-atom interactions
NBONDS: found 94491 intra-atom interactions
NBONDS: found 94485 intra-atom interactions
NBONDS: found 94490 intra-atom interactions
NBONDS: found 94500 intra-atom interactions
NBONDS: found 94520 intra-atom interactions
NBONDS: found 94530 intra-atom interactions
NBONDS: found 94538 intra-atom interactions
NBONDS: found 94540 intra-atom interactions
NBONDS: found 94535 intra-atom interactions
NBONDS: found 94542 intra-atom interactions
NBONDS: found 94540 intra-atom interactions
NBONDS: found 94533 intra-atom interactions
NBONDS: found 94531 intra-atom interactions
NBONDS: found 94529 intra-atom interactions
NBONDS: found 94526 intra-atom interactions
NBONDS: found 94517 intra-atom interactions
NBONDS: found 94502 intra-atom interactions
NBONDS: found 94497 intra-atom interactions
NBONDS: found 94484 intra-atom interactions
NBONDS: found 94485 intra-atom interactions
NBONDS: found 94463 intra-atom interactions
NBONDS: found 94450 intra-atom interactions
NBONDS: found 94472 intra-atom interactions
NBONDS: found 94483 intra-atom interactions
NBONDS: found 94498 intra-atom interactions
NBONDS: found 94518 intra-atom interactions
NBONDS: found 94521 intra-atom interactions
NBONDS: found 94544 intra-atom interactions
NBONDS: found 94569 intra-atom interactions
NBONDS: found 94583 intra-atom interactions
NBONDS: found 94575 intra-atom interactions
NBONDS: found 94549 intra-atom interactions
NBONDS: found 94512 intra-atom interactions
NBONDS: found 94479 intra-atom interactions
NBONDS: found 94460 intra-atom interactions
NBONDS: found 94469 intra-atom interactions
NBONDS: found 94499 intra-atom interactions
NBONDS: found 94516 intra-atom interactions
NBONDS: found 94526 intra-atom interactions
NBONDS: found 94531 intra-atom interactions
NBONDS: found 94533 intra-atom interactions
NBONDS: found 94539 intra-atom interactions
NBONDS: found 94549 intra-atom interactions
NBONDS: found 94550 intra-atom interactions
NBONDS: found 94538 intra-atom interactions
NBONDS: found 94548 intra-atom interactions
NBONDS: found 94552 intra-atom interactions
NBONDS: found 94538 intra-atom interactions
NBONDS: found 94526 intra-atom interactions
NBONDS: found 94523 intra-atom interactions
NBONDS: found 94519 intra-atom interactions
NBONDS: found 94512 intra-atom interactions
NBONDS: found 94520 intra-atom interactions
NBONDS: found 94505 intra-atom interactions
NBONDS: found 94491 intra-atom interactions
NBONDS: found 94498 intra-atom interactions
NBONDS: found 94507 intra-atom interactions
NBONDS: found 94513 intra-atom interactions
NBONDS: found 94509 intra-atom interactions
NBONDS: found 94509 intra-atom interactions
NBONDS: found 94514 intra-atom interactions
NBONDS: found 94522 intra-atom interactions
NBONDS: found 94528 intra-atom interactions
NBONDS: found 94532 intra-atom interactions
NBONDS: found 94516 intra-atom interactions
NBONDS: found 94500 intra-atom interactions
NBONDS: found 94494 intra-atom interactions
NBONDS: found 94511 intra-atom interactions
NBONDS: found 94527 intra-atom interactions
NBONDS: found 94546 intra-atom interactions
NBONDS: found 94557 intra-atom interactions
NBONDS: found 94571 intra-atom interactions
NBONDS: found 94559 intra-atom interactions
NBONDS: found 94545 intra-atom interactions
NBONDS: found 94527 intra-atom interactions
-------------------- final step= 500 at 0.25000 ps ---------------------
| E(kin)+E(total)=21954.876 E(kin)=6721.823 temperature=2716.928 |
| Etotal =15233.053 grad(E)=191.136 E(BOND)=7525.915 E(ANGL)=2412.193 |
| E(DIHE)=7.448 E(IMPR)=5211.497 E(VDW )=76.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 20.47125 -5.17203 -23.79907
velocity [A/ps] : -3.17020 -1.67502 -0.28265
ang. mom. [amu A/ps] : -20670.85084 10837.14687 -13073.77402
kin. ener. [Kcal/mol] : 13.39678
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= 2490
NBONDS: found 94526 intra-atom interactions
NBONDS: found 94525 intra-atom interactions
NBONDS: found 94558 intra-atom interactions
NBONDS: found 94563 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =4159.174 grad(E)=62.130 E(BOND)=150.594 E(ANGL)=2951.446 |
| E(DIHE)=7.439 E(IMPR)=945.072 E(VDW )=104.623 |
-------------------------------------------------------------------------------
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.
( 48 NE | 48 HE ) 1.199 0.980 0.219 47.811 1000.000
( 53 NE | 53 HE ) 1.178 0.980 0.198 39.151 1000.000
( 57 NE | 57 HE ) 1.004 0.980 0.024 0.581 1000.000
( 88 NE | 88 HE ) 1.128 0.980 0.148 21.895 1000.000
( 90 NE | 90 HE ) 1.180 0.980 0.200 39.872 1000.000
Number of violations greater 0.020: 5
RMS deviation= 0.013
CNSsolve> print thres=5. angles
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
( 48 CD | 48 NE | 48 HE ) 71.036 118.099 -47.063 337.354 500.000
( 48 HE | 48 NE | 48 CZ ) 144.318 119.249 25.069 95.721 500.000
( 53 CD | 53 NE | 53 HE ) 69.200 118.099 -48.898 364.179 500.000
( 53 HE | 53 NE | 53 CZ ) 166.651 119.249 47.402 342.225 500.000
( 57 CD | 57 NE | 57 HE ) 69.858 118.099 -48.240 354.441 500.000
( 57 HE | 57 NE | 57 CZ ) 157.188 119.249 37.939 219.225 500.000
( 88 CD | 88 NE | 88 HE ) 54.936 118.099 -63.163 607.646 500.000
( 88 HE | 88 NE | 88 CZ ) 158.320 119.249 39.071 232.503 500.000
( 90 CD | 90 NE | 90 HE ) 84.984 118.099 -33.115 167.022 500.000
( 90 HE | 90 NE | 90 CZ ) 148.757 119.249 29.508 132.620 500.000
Number of violations greater 5.000: 10
RMS deviation= 3.203
CNSsolve>
CNSsolve> end if
CNSsolve>
CNSsolve> fix selection=( none ) end
SELRPN: 0 atoms have been selected out of 1677
CNSsolve>
CNSsolve> end if
CNSsolve>
CNSsolve> set echo=false end
SELRPN: 0 atoms have been selected out of 1677
SHOW: zero atoms selected
NEXTCD: condition evaluated as true
SELRPN: 0 atoms have been selected out of 1677
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: 847 atoms have been selected out of 1677
SHOW: average of selected elements = 0.000000
CNSsolve> do (b=$result) (store1 and (attr b < 0.01))
SELRPN: 830 atoms have been selected out of 1677
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: 830 atoms have been selected out of 1677
SHOW: sum over selected elements = 830.000000
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_5_cns.pdb opened.
CNSsolve>
CNSsolve>stop
HEAP: maximum use = 1103596 current use = 0 bytes
HEAP: maximum overhead = 944 current overhead = 64 bytes
============================================================
Maximum dynamic memory allocation: 1103596 bytes
Maximum dynamic memory overhead: 944 bytes
Program started at: 02:07:21 on 28-Dec-04
Program stopped at: 02:07:59 on 28-Dec-04
CPU time used: 24.7700 seconds
============================================================