============================================================
| |
| 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: 02:05:26 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_2.pdb";
DEFINE>
DEFINE>{* output coordinate file *}
DEFINE>{===>} coordinate_outfile="1xxx_2_cns.pdb";
DEFINE>)
CNSsolve>
CNSsolve> checkversion 1.1
Program version= 1.1 File version= 1.1
CNSsolve>
CNSsolve> evaluate ($log_level=verbose)
Assuming literal string "VERBOSE"
EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string)
CNSsolve> evaluate ($par_nonbonded="PROLSQ")
EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string)
CNSsolve>
CNSsolve> !@generateProtonsJFD.inp
CNSsolve>
CNSsolve>{===========================================================================}
CNSsolve>{ things below this line do not need to be changed }
CNSsolve>{===========================================================================}
CNSsolve>
CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003
CNSsolve>remarks by jfd to include a fes residue
CNSsolve>
CNSsolve>!@generate_tmoc.inp
CNSsolve>
CNSsolve>topology reset end
CNSsolve>structure reset end
Status of internal molecular topology database:
-> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000)
-> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000)
-> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000)
-> NNB= 0(MAXNB= 40000)
CNSsolve>
CNSsolve>topology
RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro
ASSFIL: file /u/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 2
COOR>ATOM 1955 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 $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 1.226000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 1.22600 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 0.268444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.268444 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -1.644000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.64400 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = 5.640429
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 5.64043 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = -0.693000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.693000 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = -1.513571
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.51357 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 9.101700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.10170 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -1.447300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.44730 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -2.935100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.93510 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 9.666909
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.66691 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -5.117364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.11736 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -0.014455
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.144545E-01 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 9.440600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.44060 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -7.666000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.66600 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -2.342400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.34240 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 11.885727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.8857 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -10.486636
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.4866 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -1.921273
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.92127 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 11.264000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.2640 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -13.721000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.7210 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -5.553600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -5.55360 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 14.898273
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.8983 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -16.625455
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.6255 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -5.985545
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -5.98555 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 14.175500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.1755 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -17.277389
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.2774 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -12.118889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.1189 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 15.837100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.8371 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -21.682200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.6822 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -12.008200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.0082 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 15.901182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.9012 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -20.184182
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.1842 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -16.776818
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.7768 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 17.662875
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.6629 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -22.614500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -22.6145 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -18.703750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.7038 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 23.251444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.2514 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -20.322944
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.3229 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -20.829944
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.8299 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 20.971000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.9710 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -21.579455
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.5795 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -24.325545
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.3255 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 25.420111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.4201 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -21.140444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.1404 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -25.510222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.5102 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 23.073636
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.0736 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -21.151364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.1514 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -29.671545
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -29.6715 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 19.893636
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.8936 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -17.634091
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.6341 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -28.468182
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.4682 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 22.312111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.3121 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -16.950556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.9506 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -24.631889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.6319 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 25.926222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.9262 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -16.044222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.0442 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -27.315444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.3154 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 25.302818
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.3028 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -12.535545
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.5355 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -28.286636
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.2866 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 20.952000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.9520 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -12.518111
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.5181 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -26.969444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.9694 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 19.311364
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.3114 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -14.161909
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.1619 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -22.701545
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.7015 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 16.418727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.4187 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -17.338636
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.3386 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -24.406545
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.4065 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 13.068000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.0680 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -14.749818
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.7498 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -21.743727
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.7437 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 10.077125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.0771 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -17.607750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.6078 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -21.319000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.3190 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 6.300091
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 6.30009 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -15.800727
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.8007 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -23.155909
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.1559 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 6.170000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 6.17000 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -17.243400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.2434 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -18.995000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.9950 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 10.249500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.2495 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -14.078778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.0788 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -16.657222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.6572 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 6.233900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 6.23390 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -11.856200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.8562 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -19.358300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.3583 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 2.127000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.12700 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -13.878000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.8780 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -17.847364
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.8474 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 6.010947
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 6.01095 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -15.072789
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.0728 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -12.449842
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.4498 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 7.404056
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 7.40406 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -10.268944
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.2689 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -13.992111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.9921 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 3.795250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 3.79525 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -7.323500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.32350 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -15.663375
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.6634 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = 6.441000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 6.44100 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = -4.457714
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.45771 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 7 atoms have been selected out of 1677
SHOW: average of selected elements = -16.527571
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.5276 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 7.640500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 7.64050 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -1.134500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.13450 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -17.229000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.2290 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 8.876222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 8.87622 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -1.606000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.60600 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -22.478556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.4786 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 13.269875
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.2699 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -0.983375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.983375 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -18.943500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.9435 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 16.056909
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.0569 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 2.224818
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.22482 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -19.848636
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.8486 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 19.349182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.3492 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 0.488727
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.488727 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -18.302000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.3020 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 19.956800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.9568 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -3.020300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.02030 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -15.913000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.9130 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 22.402700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.4027 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -2.342200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.34220 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -12.790100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.7901 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 24.294273
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.2943 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -6.689091
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.68909 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -13.110909
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.1109 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 25.609182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.6092 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -6.956091
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.95609 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -8.868000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.86800 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 30.273300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 30.2733 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -8.572300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.57230 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -9.065100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.06510 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 31.429105
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 31.4291 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -13.133474
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.1335 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -4.757842
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.75784 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 34.550000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 34.5500 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -8.672556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.67256 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -7.172444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.17244 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 32.503400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 32.5034 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -5.314800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.31480 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -7.412200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.41220 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = 34.387571
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 34.3876 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -4.641786
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.64179 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -10.412000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.4120 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = 29.054111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 29.0541 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -3.232778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.23278 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 1677
SHOW: average of selected elements = -12.034000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.0340 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = 29.805273
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 29.8053 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = -6.872364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.87236 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = -14.911500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.9115 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 25.743091
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.7431 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -2.590545
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.59055 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -17.590727
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.5907 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 22.453200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.4532 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -5.334900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.33490 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -19.131100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.1311 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = 19.693500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.6935 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -2.210571
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.21057 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -23.337000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.3370 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 15.730000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.7300 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -5.807300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.80730 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -20.121300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.1213 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 13.454273
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.4543 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -4.089182
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.08918 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -23.247182
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.2472 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 9.162182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.16218 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -6.651000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.65100 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -21.123545
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.1235 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = 9.252000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.25200 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -7.953357
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.95336 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -27.649786
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.6498 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 4.881200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 4.88120 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -7.998200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.99820 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -24.895400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.8954 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 3.011636
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 3.01164 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -11.926545
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.9265 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -24.393364
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.3934 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 7.483818
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 7.48382 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -12.022636
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.0226 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -26.246909
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.2469 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 11.013100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.0131 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -11.416800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.4168 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -22.705000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.7050 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 13.539222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.5392 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -12.372556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.3726 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -26.348500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.3485 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 18.045545
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.0455 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -10.100818
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.1008 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -22.375455
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.3755 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 19.128000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.1280 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -7.168455
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.16845 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -25.639636
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.6396 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 22.976000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.9760 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -6.127000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.12700 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -26.223900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.2239 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 24.946800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.9468 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -7.352400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.35240 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -22.795600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.7956 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = 24.028591
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.0286 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = -12.954636
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.9546 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 22 atoms have been selected out of 1677
SHOW: average of selected elements = -20.541091
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.5411 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 27.352182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.3522 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -9.682364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.68236 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -24.350545
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.3505 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 29.069700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 29.0697 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -8.149300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.14930 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -21.242200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.2422 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 27.506333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.5063 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -11.701444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.7014 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -16.194556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.1946 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 28.233700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 28.2337 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -14.331100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.3311 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -21.093800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.0938 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 31.688000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 31.6880 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -13.108273
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.1083 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -23.569818
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.5698 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 32.843900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 32.8439 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -12.079300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.0793 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -17.969900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.9699 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 31.714900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 31.7149 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -15.936800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.9368 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -16.901300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.9013 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 33.890400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 33.8904 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -17.617700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.6177 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -20.880900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.8809 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 30.005000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 30.0050 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -19.630000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.6300 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -19.750182
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.7502 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 29.696727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 29.6967 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -23.381182
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -23.3812 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -22.749727
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.7497 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 25.259700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.2597 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -24.863100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -24.8631 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -22.563600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.5636 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 25.610600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.6106 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -26.091400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -26.0914 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -18.828200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.8282 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 27.221909
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.2219 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -24.312000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -24.3120 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -16.215091
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.2151 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 22.067947
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.0679 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -25.688158
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -25.6882 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -14.597842
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.5978 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 21.789000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.7890 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -19.288727
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.2887 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -14.457364
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.4574 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 19.692727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.6927 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -19.128545
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.1285 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -9.683455
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.68345 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 17.094833
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.0948 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -12.996167
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.9962 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -11.070278
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.0703 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 18.181909
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.1819 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -13.306636
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.3066 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -6.833636
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.83364 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 13.530526
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.5305 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -8.646053
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.64605 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -8.837211
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.83721 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 14.893400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.8934 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -8.027800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.02780 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -4.270700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.27070 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = 9.840786
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.84079 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -6.470571
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.47057 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -6.851429
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.85143 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 14.716800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.7168 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -3.053400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.05340 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -6.762500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.76250 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = 18.078571
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.0786 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -0.160714
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.160714 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 1677
SHOW: average of selected elements = -9.812500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.81250 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 19.265727
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.2657 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -4.654091
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.65409 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -8.025364
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.02536 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = 18.358278
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.3583 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -7.635000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.63500 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 1677
SHOW: average of selected elements = -11.843556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.8436 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 21.369895
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.3699 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -9.629158
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.62916 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -6.553737
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.55374 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 23.965000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.9650 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -13.504300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.5043 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -11.076500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.0765 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 24.105091
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.1051 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -17.097636
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.0976 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -8.834364
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.83436 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = 26.667182
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.6672 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -19.545364
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.5454 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 11 atoms have been selected out of 1677
SHOW: average of selected elements = -11.792818
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.7928 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = 24.410684
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.4107 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -23.190000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -23.1900 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 19 atoms have been selected out of 1677
SHOW: average of selected elements = -8.826632
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.82663 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = 30.347800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 30.3478 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -24.148600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -24.1486 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 5 atoms have been selected out of 1677
SHOW: average of selected elements = -9.840600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.84060 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 15 atoms have been selected out of 1677
SHOW: average of selected elements = 34.350200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 34.3502 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 15 atoms have been selected out of 1677
SHOW: average of selected elements = -24.242267
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -24.2423 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 15 atoms have been selected out of 1677
SHOW: average of selected elements = -7.652667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.65267 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 37.500400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 37.5004 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -25.531300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -25.5313 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -10.506900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.5069 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = 38.165000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 38.1650 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -23.364100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -23.3641 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 1677
SHOW: average of selected elements = -14.957400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.9574 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = 37.484000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 37.4840 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -26.184750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -26.1848 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 1677
SHOW: average of selected elements = -17.622375
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.6224 (real)
CNSsolve>
CNSsolve> do (x=$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 " -72 -LYS -CB " and " -72 -LYS -HG2 " only 0.09 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 103645 intra-atom interactions
NBONDS: found 12 nonbonded violations
NBONDS: found 102325 intra-atom interactions
NBONDS: found 97554 intra-atom interactions
NBONDS: found 94717 intra-atom interactions
NBONDS: found 95071 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0000 -----------------------
| Etotal =423941.895 grad(E)=570.178 E(BOND)=74902.692 E(ANGL)=195882.907 |
| E(VDW )=153156.296 |
-------------------------------------------------------------------------------
NBONDS: found 95353 intra-atom interactions
NBONDS: found 95073 intra-atom interactions
NBONDS: found 94896 intra-atom interactions
NBONDS: found 94878 intra-atom interactions
--------------- cycle= 20 ------ stepsize= -0.0001 -----------------------
| Etotal =149608.864 grad(E)=334.550 E(BOND)=26913.213 E(ANGL)=49526.263 |
| E(VDW )=73169.388 |
-------------------------------------------------------------------------------
NBONDS: found 94825 intra-atom interactions
NBONDS: found 94744 intra-atom interactions
NBONDS: found 94794 intra-atom interactions
--------------- cycle= 30 ------ stepsize= 0.0001 -----------------------
| Etotal =127499.303 grad(E)=309.155 E(BOND)=20620.506 E(ANGL)=37777.931 |
| E(VDW )=69100.866 |
-------------------------------------------------------------------------------
NBONDS: found 94780 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0002 -----------------------
| Etotal =126058.191 grad(E)=307.059 E(BOND)=21090.497 E(ANGL)=37024.501 |
| E(VDW )=67943.194 |
-------------------------------------------------------------------------------
--------------- cycle= 50 ------ stepsize= -0.0001 -----------------------
| Etotal =125847.428 grad(E)=306.772 E(BOND)=21113.767 E(ANGL)=37027.375 |
| E(VDW )=67706.287 |
-------------------------------------------------------------------------------
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)=524317.402 E(kin)=768.346 temperature=310.562 |
| Etotal =523549.056 grad(E)=730.150 E(BOND)=21113.767 E(ANGL)=37027.375 |
| E(IMPR)=465407.915 |
-------------------------------------------------------------------------------
-------------------- final step= 50 at 0.02500 ps ---------------------
| E(kin)+E(total)=334929.503 E(kin)=57449.391 temperature=23220.762 |
| Etotal =277480.113 grad(E)=417.379 E(BOND)=36038.895 E(ANGL)=107387.017 |
| E(IMPR)=134054.201 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 19.17967 -11.98070 -16.67101
velocity [A/ps] : 1.14937 -1.05449 0.32763
ang. mom. [amu A/ps] :-118853.09794 62496.04937 112922.38999
kin. ener. [Kcal/mol] : 50.39417
CNSsolve>
CNSsolve> flags include vdw end
CNSsolve>
CNSsolve> minimize powell nstep=50 nprint=10 end
POWELL: number of degrees of freedom= 2490
NBONDS: found 94643 intra-atom interactions
NBONDS: found 94435 intra-atom interactions
NBONDS: found 94683 intra-atom interactions
NBONDS: found 94632 intra-atom interactions
NBONDS: found 94680 intra-atom interactions
NBONDS: found 94672 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0003 -----------------------
| Etotal =245775.317 grad(E)=378.943 E(BOND)=38128.495 E(ANGL)=60956.350 |
| E(IMPR)=102971.982 E(VDW )=43718.490 |
-------------------------------------------------------------------------------
NBONDS: found 94808 intra-atom interactions
NBONDS: found 94203 intra-atom interactions
NBONDS: found 94800 intra-atom interactions
NBONDS: found 94860 intra-atom interactions
NBONDS: found 94821 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0001 -----------------------
| Etotal =166009.423 grad(E)=270.962 E(BOND)=20396.099 E(ANGL)=28243.183 |
| E(IMPR)=73375.805 E(VDW )=43994.337 |
-------------------------------------------------------------------------------
NBONDS: found 94871 intra-atom interactions
NBONDS: found 94861 intra-atom interactions
NBONDS: found 94859 intra-atom interactions
--------------- cycle= 30 ------ stepsize= 0.0003 -----------------------
| Etotal =143707.188 grad(E)=296.763 E(BOND)=24206.341 E(ANGL)=25477.530 |
| E(IMPR)=52016.528 E(VDW )=42006.789 |
-------------------------------------------------------------------------------
NBONDS: found 94791 intra-atom interactions
NBONDS: found 94847 intra-atom interactions
NBONDS: found 94825 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0001 -----------------------
| Etotal =120486.584 grad(E)=262.382 E(BOND)=18867.977 E(ANGL)=16644.133 |
| E(IMPR)=43979.264 E(VDW )=40995.210 |
-------------------------------------------------------------------------------
NBONDS: found 94825 intra-atom interactions
NBONDS: found 94828 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0001 -----------------------
| Etotal =114467.211 grad(E)=255.211 E(BOND)=18111.441 E(ANGL)=14441.357 |
| E(IMPR)=41621.932 E(VDW )=40292.480 |
-------------------------------------------------------------------------------
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)=115226.845 E(kin)=759.635 temperature=307.041 |
| Etotal =114467.211 grad(E)=255.211 E(BOND)=18111.441 E(ANGL)=14441.357 |
| E(IMPR)=41621.932 E(VDW )=40292.480 |
-------------------------------------------------------------------------------
NBONDS: found 94861 intra-atom interactions
-------------------- final step= 50 at 0.02500 ps ---------------------
| E(kin)+E(total)=113916.313 E(kin)=1999.541 temperature=808.205 |
| Etotal =111916.772 grad(E)=268.152 E(BOND)=18707.507 E(ANGL)=15768.364 |
| E(IMPR)=36721.526 E(VDW )=40719.375 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 19.19084 -11.96971 -16.64375
velocity [A/ps] : -0.21449 0.10053 -0.09896
ang. mom. [amu A/ps] : 6274.14686 17616.58990 9682.71800
kin. ener. [Kcal/mol] : 1.30739
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 93000 intra-atom interactions
NBONDS: found 93440 intra-atom interactions
NBONDS: found 93410 intra-atom interactions
NBONDS: found 93393 intra-atom interactions
--------------- cycle= 25 ------ stepsize= 0.0000 -----------------------
| Etotal =35572.723 grad(E)=89.140 E(BOND)=1628.303 E(ANGL)=12775.157 |
| E(IMPR)=21166.004 E(VDW )=3.259 |
-------------------------------------------------------------------------------
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =34108.188 grad(E)=74.537 E(BOND)=1710.811 E(ANGL)=11187.303 |
| E(IMPR)=21206.723 E(VDW )=3.352 |
-------------------------------------------------------------------------------
--------------- cycle= 75 ------ stepsize= 0.0000 -----------------------
| Etotal =34108.177 grad(E)=74.537 E(BOND)=1710.812 E(ANGL)=11187.288 |
| E(IMPR)=21206.724 E(VDW )=3.352 |
-------------------------------------------------------------------------------
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)=34851.933 E(kin)=743.757 temperature=300.623 |
| Etotal =34108.177 grad(E)=74.537 E(BOND)=1710.812 E(ANGL)=11187.288 |
| E(IMPR)=21206.724 E(VDW )=3.352 |
-------------------------------------------------------------------------------
NBONDS: found 93379 intra-atom interactions
NBONDS: found 93383 intra-atom interactions
NBONDS: found 93322 intra-atom interactions
NBONDS: found 93278 intra-atom interactions
NBONDS: found 93279 intra-atom interactions
NBONDS: found 93288 intra-atom interactions
NBONDS: found 93281 intra-atom interactions
NBONDS: found 93329 intra-atom interactions
NBONDS: found 93318 intra-atom interactions
NBONDS: found 93343 intra-atom interactions
NBONDS: found 93374 intra-atom interactions
NBONDS: found 93334 intra-atom interactions
NBONDS: found 93272 intra-atom interactions
NBONDS: found 93248 intra-atom interactions
NBONDS: found 93279 intra-atom interactions
NBONDS: found 93320 intra-atom interactions
NBONDS: found 93338 intra-atom interactions
NBONDS: found 93342 intra-atom interactions
NBONDS: found 93349 intra-atom interactions
NBONDS: found 93304 intra-atom interactions
NBONDS: found 93296 intra-atom interactions
NBONDS: found 93330 intra-atom interactions
NBONDS: found 93331 intra-atom interactions
NBONDS: found 93329 intra-atom interactions
NBONDS: found 93305 intra-atom interactions
NBONDS: found 93319 intra-atom interactions
NBONDS: found 93333 intra-atom interactions
NBONDS: found 93329 intra-atom interactions
NBONDS: found 93317 intra-atom interactions
NBONDS: found 93312 intra-atom interactions
NBONDS: found 93291 intra-atom interactions
NBONDS: found 93300 intra-atom interactions
NBONDS: found 93308 intra-atom interactions
NBONDS: found 93307 intra-atom interactions
NBONDS: found 93320 intra-atom interactions
NBONDS: found 93328 intra-atom interactions
NBONDS: found 93329 intra-atom interactions
NBONDS: found 93302 intra-atom interactions
NBONDS: found 93288 intra-atom interactions
NBONDS: found 93291 intra-atom interactions
NBONDS: found 93287 intra-atom interactions
NBONDS: found 93303 intra-atom interactions
NBONDS: found 93322 intra-atom interactions
NBONDS: found 93328 intra-atom interactions
NBONDS: found 93303 intra-atom interactions
-------------------- final step= 500 at 0.25000 ps ---------------------
| E(kin)+E(total)=10424.165 E(kin)=4526.874 temperature=1829.740 |
| Etotal =5897.292 grad(E)=106.201 E(BOND)=1443.168 E(ANGL)=1528.177 |
| E(IMPR)=2925.509 E(VDW )=0.438 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 19.19578 -11.96466 -16.64580
velocity [A/ps] : -0.29756 0.54357 0.26975
ang. mom. [amu A/ps] : 49740.32783 -22167.65573 111025.40569
kin. ener. [Kcal/mol] : 9.06120
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 93302 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =4925.898 grad(E)=75.434 E(BOND)=467.369 E(ANGL)=2012.402 |
| E(DIHE)=73.939 E(IMPR)=2273.036 E(VDW )=99.151 |
-------------------------------------------------------------------------------
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)=5651.412 E(kin)=725.515 temperature=293.250 |
| Etotal =4925.898 grad(E)=75.434 E(BOND)=467.369 E(ANGL)=2012.402 |
| E(DIHE)=73.939 E(IMPR)=2273.036 E(VDW )=99.151 |
-------------------------------------------------------------------------------
NBONDS: found 93289 intra-atom interactions
NBONDS: found 93298 intra-atom interactions
NBONDS: found 93271 intra-atom interactions
NBONDS: found 93252 intra-atom interactions
NBONDS: found 93244 intra-atom interactions
NBONDS: found 93263 intra-atom interactions
NBONDS: found 93279 intra-atom interactions
NBONDS: found 93276 intra-atom interactions
NBONDS: found 93237 intra-atom interactions
NBONDS: found 93236 intra-atom interactions
NBONDS: found 93269 intra-atom interactions
NBONDS: found 93284 intra-atom interactions
NBONDS: found 93291 intra-atom interactions
NBONDS: found 93303 intra-atom interactions
NBONDS: found 93277 intra-atom interactions
NBONDS: found 93210 intra-atom interactions
NBONDS: found 93209 intra-atom interactions
NBONDS: found 93221 intra-atom interactions
NBONDS: found 93220 intra-atom interactions
NBONDS: found 93217 intra-atom interactions
NBONDS: found 93200 intra-atom interactions
NBONDS: found 93242 intra-atom interactions
NBONDS: found 93241 intra-atom interactions
NBONDS: found 93273 intra-atom interactions
NBONDS: found 93274 intra-atom interactions
NBONDS: found 93265 intra-atom interactions
NBONDS: found 93275 intra-atom interactions
NBONDS: found 93308 intra-atom interactions
NBONDS: found 93296 intra-atom interactions
NBONDS: found 93252 intra-atom interactions
NBONDS: found 93225 intra-atom interactions
NBONDS: found 93218 intra-atom interactions
NBONDS: found 93231 intra-atom interactions
NBONDS: found 93229 intra-atom interactions
NBONDS: found 93262 intra-atom interactions
NBONDS: found 93260 intra-atom interactions
NBONDS: found 93275 intra-atom interactions
NBONDS: found 93279 intra-atom interactions
NBONDS: found 93248 intra-atom interactions
NBONDS: found 93229 intra-atom interactions
NBONDS: found 93233 intra-atom interactions
NBONDS: found 93234 intra-atom interactions
NBONDS: found 93294 intra-atom interactions
NBONDS: found 93317 intra-atom interactions
NBONDS: found 93304 intra-atom interactions
NBONDS: found 93255 intra-atom interactions
NBONDS: found 93225 intra-atom interactions
NBONDS: found 93201 intra-atom interactions
NBONDS: found 93169 intra-atom interactions
NBONDS: found 93195 intra-atom interactions
NBONDS: found 93223 intra-atom interactions
NBONDS: found 93233 intra-atom interactions
NBONDS: found 93246 intra-atom interactions
NBONDS: found 93267 intra-atom interactions
NBONDS: found 93323 intra-atom interactions
NBONDS: found 93314 intra-atom interactions
NBONDS: found 93306 intra-atom interactions
NBONDS: found 93291 intra-atom interactions
NBONDS: found 93269 intra-atom interactions
NBONDS: found 93240 intra-atom interactions
NBONDS: found 93263 intra-atom interactions
NBONDS: found 93267 intra-atom interactions
NBONDS: found 93268 intra-atom interactions
NBONDS: found 93267 intra-atom interactions
NBONDS: found 93296 intra-atom interactions
NBONDS: found 93292 intra-atom interactions
NBONDS: found 93285 intra-atom interactions
NBONDS: found 93314 intra-atom interactions
NBONDS: found 93289 intra-atom interactions
NBONDS: found 93270 intra-atom interactions
NBONDS: found 93268 intra-atom interactions
NBONDS: found 93253 intra-atom interactions
NBONDS: found 93240 intra-atom interactions
NBONDS: found 93253 intra-atom interactions
NBONDS: found 93266 intra-atom interactions
NBONDS: found 93274 intra-atom interactions
NBONDS: found 93261 intra-atom interactions
NBONDS: found 93243 intra-atom interactions
NBONDS: found 93259 intra-atom interactions
NBONDS: found 93279 intra-atom interactions
NBONDS: found 93301 intra-atom interactions
NBONDS: found 93318 intra-atom interactions
NBONDS: found 93303 intra-atom interactions
NBONDS: found 93269 intra-atom interactions
NBONDS: found 93225 intra-atom interactions
NBONDS: found 93260 intra-atom interactions
NBONDS: found 93279 intra-atom interactions
NBONDS: found 93291 intra-atom interactions
NBONDS: found 93293 intra-atom interactions
NBONDS: found 93311 intra-atom interactions
NBONDS: found 93290 intra-atom interactions
NBONDS: found 93266 intra-atom interactions
NBONDS: found 93223 intra-atom interactions
NBONDS: found 93176 intra-atom interactions
NBONDS: found 93157 intra-atom interactions
NBONDS: found 93185 intra-atom interactions
NBONDS: found 93215 intra-atom interactions
NBONDS: found 93248 intra-atom interactions
NBONDS: found 93282 intra-atom interactions
NBONDS: found 93308 intra-atom interactions
NBONDS: found 93333 intra-atom interactions
NBONDS: found 93321 intra-atom interactions
NBONDS: found 93296 intra-atom interactions
NBONDS: found 93286 intra-atom interactions
NBONDS: found 93267 intra-atom interactions
NBONDS: found 93238 intra-atom interactions
NBONDS: found 93208 intra-atom interactions
NBONDS: found 93182 intra-atom interactions
NBONDS: found 93184 intra-atom interactions
NBONDS: found 93226 intra-atom interactions
NBONDS: found 93257 intra-atom interactions
NBONDS: found 93277 intra-atom interactions
NBONDS: found 93305 intra-atom interactions
NBONDS: found 93317 intra-atom interactions
NBONDS: found 93352 intra-atom interactions
NBONDS: found 93358 intra-atom interactions
NBONDS: found 93342 intra-atom interactions
NBONDS: found 93327 intra-atom interactions
NBONDS: found 93295 intra-atom interactions
NBONDS: found 93252 intra-atom interactions
NBONDS: found 93204 intra-atom interactions
NBONDS: found 93228 intra-atom interactions
NBONDS: found 93245 intra-atom interactions
NBONDS: found 93262 intra-atom interactions
NBONDS: found 93257 intra-atom interactions
NBONDS: found 93259 intra-atom interactions
NBONDS: found 93243 intra-atom interactions
NBONDS: found 93254 intra-atom interactions
NBONDS: found 93258 intra-atom interactions
NBONDS: found 93262 intra-atom interactions
NBONDS: found 93263 intra-atom interactions
NBONDS: found 93269 intra-atom interactions
NBONDS: found 93304 intra-atom interactions
NBONDS: found 93322 intra-atom interactions
NBONDS: found 93327 intra-atom interactions
NBONDS: found 93305 intra-atom interactions
NBONDS: found 93296 intra-atom interactions
NBONDS: found 93246 intra-atom interactions
NBONDS: found 93221 intra-atom interactions
NBONDS: found 93221 intra-atom interactions
NBONDS: found 93230 intra-atom interactions
NBONDS: found 93228 intra-atom interactions
NBONDS: found 93226 intra-atom interactions
NBONDS: found 93236 intra-atom interactions
NBONDS: found 93307 intra-atom interactions
NBONDS: found 93335 intra-atom interactions
NBONDS: found 93346 intra-atom interactions
NBONDS: found 93352 intra-atom interactions
NBONDS: found 93348 intra-atom interactions
NBONDS: found 93312 intra-atom interactions
NBONDS: found 93297 intra-atom interactions
NBONDS: found 93275 intra-atom interactions
NBONDS: found 93252 intra-atom interactions
NBONDS: found 93238 intra-atom interactions
NBONDS: found 93213 intra-atom interactions
NBONDS: found 93243 intra-atom interactions
NBONDS: found 93288 intra-atom interactions
NBONDS: found 93318 intra-atom interactions
NBONDS: found 93331 intra-atom interactions
NBONDS: found 93342 intra-atom interactions
NBONDS: found 93332 intra-atom interactions
NBONDS: found 93303 intra-atom interactions
NBONDS: found 93292 intra-atom interactions
NBONDS: found 93266 intra-atom interactions
NBONDS: found 93239 intra-atom interactions
NBONDS: found 93224 intra-atom interactions
NBONDS: found 93244 intra-atom interactions
NBONDS: found 93248 intra-atom interactions
NBONDS: found 93268 intra-atom interactions
NBONDS: found 93283 intra-atom interactions
NBONDS: found 93295 intra-atom interactions
NBONDS: found 93307 intra-atom interactions
NBONDS: found 93297 intra-atom interactions
NBONDS: found 93285 intra-atom interactions
NBONDS: found 93281 intra-atom interactions
NBONDS: found 93273 intra-atom interactions
NBONDS: found 93263 intra-atom interactions
NBONDS: found 93241 intra-atom interactions
NBONDS: found 93238 intra-atom interactions
NBONDS: found 93230 intra-atom interactions
NBONDS: found 93211 intra-atom interactions
NBONDS: found 93244 intra-atom interactions
NBONDS: found 93277 intra-atom interactions
NBONDS: found 93307 intra-atom interactions
NBONDS: found 93324 intra-atom interactions
NBONDS: found 93331 intra-atom interactions
NBONDS: found 93336 intra-atom interactions
NBONDS: found 93335 intra-atom interactions
NBONDS: found 93323 intra-atom interactions
NBONDS: found 93315 intra-atom interactions
NBONDS: found 93292 intra-atom interactions
NBONDS: found 93261 intra-atom interactions
NBONDS: found 93223 intra-atom interactions
NBONDS: found 93199 intra-atom interactions
NBONDS: found 93180 intra-atom interactions
NBONDS: found 93157 intra-atom interactions
NBONDS: found 93169 intra-atom interactions
NBONDS: found 93187 intra-atom interactions
NBONDS: found 93207 intra-atom interactions
NBONDS: found 93216 intra-atom interactions
NBONDS: found 93218 intra-atom interactions
NBONDS: found 93222 intra-atom interactions
NBONDS: found 93269 intra-atom interactions
NBONDS: found 93295 intra-atom interactions
NBONDS: found 93335 intra-atom interactions
NBONDS: found 93329 intra-atom interactions
NBONDS: found 93331 intra-atom interactions
NBONDS: found 93340 intra-atom interactions
NBONDS: found 93298 intra-atom interactions
NBONDS: found 93259 intra-atom interactions
NBONDS: found 93231 intra-atom interactions
NBONDS: found 93229 intra-atom interactions
NBONDS: found 93210 intra-atom interactions
NBONDS: found 93208 intra-atom interactions
NBONDS: found 93229 intra-atom interactions
NBONDS: found 93286 intra-atom interactions
NBONDS: found 93313 intra-atom interactions
NBONDS: found 93292 intra-atom interactions
NBONDS: found 93287 intra-atom interactions
NBONDS: found 93270 intra-atom interactions
NBONDS: found 93248 intra-atom interactions
NBONDS: found 93251 intra-atom interactions
NBONDS: found 93258 intra-atom interactions
NBONDS: found 93261 intra-atom interactions
NBONDS: found 93270 intra-atom interactions
NBONDS: found 93271 intra-atom interactions
NBONDS: found 93269 intra-atom interactions
NBONDS: found 93270 intra-atom interactions
NBONDS: found 93294 intra-atom interactions
NBONDS: found 93301 intra-atom interactions
NBONDS: found 93275 intra-atom interactions
NBONDS: found 93268 intra-atom interactions
NBONDS: found 93266 intra-atom interactions
NBONDS: found 93245 intra-atom interactions
NBONDS: found 93252 intra-atom interactions
NBONDS: found 93267 intra-atom interactions
NBONDS: found 93291 intra-atom interactions
NBONDS: found 93285 intra-atom interactions
NBONDS: found 93264 intra-atom interactions
NBONDS: found 93267 intra-atom interactions
NBONDS: found 93252 intra-atom interactions
NBONDS: found 93251 intra-atom interactions
NBONDS: found 93258 intra-atom interactions
NBONDS: found 93264 intra-atom interactions
NBONDS: found 93248 intra-atom interactions
NBONDS: found 93256 intra-atom interactions
NBONDS: found 93245 intra-atom interactions
NBONDS: found 93207 intra-atom interactions
NBONDS: found 93185 intra-atom interactions
NBONDS: found 93185 intra-atom interactions
NBONDS: found 93191 intra-atom interactions
NBONDS: found 93209 intra-atom interactions
NBONDS: found 93258 intra-atom interactions
NBONDS: found 93289 intra-atom interactions
NBONDS: found 93288 intra-atom interactions
NBONDS: found 93270 intra-atom interactions
NBONDS: found 93264 intra-atom interactions
NBONDS: found 93265 intra-atom interactions
NBONDS: found 93273 intra-atom interactions
NBONDS: found 93267 intra-atom interactions
NBONDS: found 93265 intra-atom interactions
NBONDS: found 93273 intra-atom interactions
NBONDS: found 93272 intra-atom interactions
NBONDS: found 93254 intra-atom interactions
NBONDS: found 93235 intra-atom interactions
NBONDS: found 93226 intra-atom interactions
NBONDS: found 93237 intra-atom interactions
NBONDS: found 93261 intra-atom interactions
NBONDS: found 93287 intra-atom interactions
NBONDS: found 93290 intra-atom interactions
NBONDS: found 93277 intra-atom interactions
NBONDS: found 93270 intra-atom interactions
NBONDS: found 93260 intra-atom interactions
NBONDS: found 93238 intra-atom interactions
NBONDS: found 93234 intra-atom interactions
NBONDS: found 93234 intra-atom interactions
NBONDS: found 93243 intra-atom interactions
NBONDS: found 93221 intra-atom interactions
NBONDS: found 93219 intra-atom interactions
NBONDS: found 93247 intra-atom interactions
NBONDS: found 93251 intra-atom interactions
NBONDS: found 93276 intra-atom interactions
NBONDS: found 93289 intra-atom interactions
NBONDS: found 93313 intra-atom interactions
NBONDS: found 93286 intra-atom interactions
NBONDS: found 93265 intra-atom interactions
NBONDS: found 93234 intra-atom interactions
NBONDS: found 93238 intra-atom interactions
NBONDS: found 93241 intra-atom interactions
NBONDS: found 93248 intra-atom interactions
NBONDS: found 93227 intra-atom interactions
NBONDS: found 93210 intra-atom interactions
NBONDS: found 93219 intra-atom interactions
NBONDS: found 93252 intra-atom interactions
NBONDS: found 93266 intra-atom interactions
NBONDS: found 93279 intra-atom interactions
NBONDS: found 93293 intra-atom interactions
NBONDS: found 93282 intra-atom interactions
NBONDS: found 93274 intra-atom interactions
NBONDS: found 93279 intra-atom interactions
NBONDS: found 93279 intra-atom interactions
NBONDS: found 93290 intra-atom interactions
NBONDS: found 93291 intra-atom interactions
NBONDS: found 93239 intra-atom interactions
NBONDS: found 93207 intra-atom interactions
NBONDS: found 93232 intra-atom interactions
NBONDS: found 93248 intra-atom interactions
NBONDS: found 93271 intra-atom interactions
NBONDS: found 93304 intra-atom interactions
NBONDS: found 93314 intra-atom interactions
NBONDS: found 93304 intra-atom interactions
NBONDS: found 93285 intra-atom interactions
NBONDS: found 93240 intra-atom interactions
NBONDS: found 93245 intra-atom interactions
NBONDS: found 93262 intra-atom interactions
NBONDS: found 93271 intra-atom interactions
NBONDS: found 93261 intra-atom interactions
NBONDS: found 93269 intra-atom interactions
NBONDS: found 93288 intra-atom interactions
NBONDS: found 93294 intra-atom interactions
NBONDS: found 93306 intra-atom interactions
NBONDS: found 93319 intra-atom interactions
NBONDS: found 93307 intra-atom interactions
NBONDS: found 93288 intra-atom interactions
NBONDS: found 93282 intra-atom interactions
NBONDS: found 93262 intra-atom interactions
NBONDS: found 93261 intra-atom interactions
NBONDS: found 93270 intra-atom interactions
NBONDS: found 93268 intra-atom interactions
NBONDS: found 93235 intra-atom interactions
NBONDS: found 93212 intra-atom interactions
NBONDS: found 93196 intra-atom interactions
NBONDS: found 93203 intra-atom interactions
NBONDS: found 93229 intra-atom interactions
NBONDS: found 93252 intra-atom interactions
NBONDS: found 93269 intra-atom interactions
NBONDS: found 93257 intra-atom interactions
NBONDS: found 93228 intra-atom interactions
NBONDS: found 93213 intra-atom interactions
NBONDS: found 93206 intra-atom interactions
NBONDS: found 93209 intra-atom interactions
NBONDS: found 93224 intra-atom interactions
-------------------- final step= 500 at 0.25000 ps ---------------------
| E(kin)+E(total)=32950.984 E(kin)=20996.081 temperature=8486.513 |
| Etotal =11954.904 grad(E)=166.374 E(BOND)=5826.501 E(ANGL)=1866.709 |
| E(DIHE)=4.716 E(IMPR)=4187.900 E(VDW )=69.078 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 19.89620 -12.44308 -16.71841
velocity [A/ps] : -2.84569 0.67317 3.55693
ang. mom. [amu A/ps] : 72928.76016 2080.86604 25442.73826
kin. ener. [Kcal/mol] : 21.95849
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 93252 intra-atom interactions
NBONDS: found 93342 intra-atom interactions
NBONDS: found 93267 intra-atom interactions
NBONDS: found 93315 intra-atom interactions
NBONDS: found 93275 intra-atom interactions
NBONDS: found 93309 intra-atom interactions
NBONDS: found 93377 intra-atom interactions
NBONDS: found 93335 intra-atom interactions
NBONDS: found 93349 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =4560.726 grad(E)=92.869 E(BOND)=599.541 E(ANGL)=3223.224 |
| E(DIHE)=4.731 E(IMPR)=620.684 E(VDW )=112.545 |
-------------------------------------------------------------------------------
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 ) 1.375 0.980 0.395 156.091 1000.000
( 53 NE | 53 HE ) 1.222 0.980 0.242 58.480 1000.000
( 57 NE | 57 HE ) 1.514 0.980 0.534 284.966 1000.000
( 88 NE | 88 HE ) 1.267 0.980 0.287 82.416 1000.000
( 90 NE | 90 HE ) 1.098 0.980 0.118 13.888 1000.000
Number of violations greater 0.020: 5
RMS deviation= 0.027
CNSsolve> print thres=5. angles
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
( 48 CD | 48 NE | 48 HE ) 78.800 118.099 -39.299 235.222 500.000
( 48 HE | 48 NE | 48 CZ ) 155.019 119.249 35.770 194.881 500.000
( 53 CD | 53 NE | 53 HE ) 71.777 118.099 -46.322 326.808 500.000
( 53 HE | 53 NE | 53 CZ ) 164.091 119.249 44.842 306.259 500.000
( 57 CD | 57 NE | 57 HE ) 65.062 118.099 -53.037 428.432 500.000
( 57 HE | 57 NE | 57 CZ ) 167.574 119.249 48.325 355.695 500.000
( 88 CD | 88 NE | 88 HE ) 69.538 118.099 -48.561 359.172 500.000
( 88 HE | 88 NE | 88 CZ ) 165.475 119.249 46.226 325.459 500.000
( 90 CD | 90 NE | 90 HE ) 71.817 118.099 -46.282 326.248 500.000
( 90 HE | 90 NE | 90 CZ ) 162.461 119.249 43.212 284.400 500.000
Number of violations greater 5.000: 10
RMS deviation= 3.357
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_2_cns.pdb opened.
CNSsolve>
CNSsolve>stop
HEAP: maximum use = 1096884 current use = 0 bytes
HEAP: maximum overhead = 936 current overhead = 64 bytes
============================================================
Maximum dynamic memory allocation: 1096884 bytes
Maximum dynamic memory overhead: 936 bytes
Program started at: 02:05:26 on 28-Dec-04
Program stopped at: 02:06:02 on 28-Dec-04
CPU time used: 23.9500 seconds
============================================================