============================================================
| |
| Crystallography & NMR System (CNS) |
| CNSsolve |
| |
============================================================
Version: 1.1
Status: Developmental version
============================================================
Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano,
P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang,
J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read,
L.M.Rice, T.Simonson, G.L.Warren.
Copyright (c) 1997-1999 Yale University
============================================================
Running on machine: cesg-master.biochem.wisc.edu (Linux,32-bit)
Program started by: lytle
Program started at: 10:55:02 on 4-Feb-06
============================================================
FFT3C: Using FFTPACK4.1
CNSsolve>define(
DEFINE>{* selection of atoms other than hydrogens for which coordinates
DEFINE> will be generated *}
DEFINE>{* to generate coordinates for all unknown atoms use: (not(known)) *}
DEFINE>{===>} atom_build=(not(known));
DEFINE>{============================= output files ================================}
DEFINE>
DEFINE>{* input coordinate file *}
DEFINE>{===>} coordinate_infile="1xxx_19.pdb";
DEFINE>
DEFINE>{* output coordinate file *}
DEFINE>{===>} coordinate_outfile="1xxx_19_cns.pdb";
DEFINE>)
CNSsolve>
CNSsolve> checkversion 1.1
Program version= 1.1 File version= 1.1
CNSsolve>
CNSsolve> evaluate ($log_level=verbose)
Assuming literal string "VERBOSE"
EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string)
CNSsolve> evaluate ($par_nonbonded="PROLSQ")
EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string)
CNSsolve>
CNSsolve> !@generateProtonsJFD.inp
CNSsolve>
CNSsolve>{===========================================================================}
CNSsolve>{ things below this line do not need to be changed }
CNSsolve>{===========================================================================}
CNSsolve>
CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003
CNSsolve>remarks by jfd to include a fes residue
CNSsolve>
CNSsolve>!@generate_tmoc.inp
CNSsolve>
CNSsolve>topology reset end
CNSsolve>structure reset end
Status of internal molecular topology database:
-> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000)
-> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000)
-> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000)
-> NNB= 0(MAXNB= 40000)
CNSsolve>
CNSsolve>topology
RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro
ASSFIL: file /u/francis/waterrefine/toppar/topallhdg5.3.pro opened.
RTFRDR>remark file topallhdg.pro version 5.3 date 23-Sept-02
RTFRDR>remark for file parallhdg.pro version 5.3 date 13-Feb-02 or later
RTFRDR>remark Geometric energy function parameters for distance geometry and
RTFRDR>remark simulated annealing.
RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris
RTFRDR>remark This file contains modifications from M. Williams, UCL London
RTFRDR>remark Last modification 16-Sept-02
RTFRDR>
RTFRDR>set echo off message off end
RTFRDR>end
CNSsolve>
CNSsolve>! no chain id.
CNSsolve>segment name=" "
SEGMENT> chain
CHAIN> @TOPPAR:topallhdg5.3.pep
CHAIN>REMARKS TOPH19.pep -MACRO for protein sequence
CHAIN>SET ECHO=FALSE END
CHAIN> sequence
SEQUENCE> @1xxx.seq
SEQUENCE>GLY
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =CYS
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =GLN
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =GLN
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =ALA
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =GLN
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =CYS
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =ALA
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =ALA
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =TYR
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =TRP
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =ALA
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =TRP
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =TRP
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =THR
SEQUence-element (terminate with END) =PHE
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =MET
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =CYS
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =LYS
SEQUence-element (terminate with END) =PRO
SEQUence-element (terminate with END) =GLN
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =GLN
SEQUence-element (terminate with END) =GLY
SEQUence-element (terminate with END) =ASN
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =ILE
SEQUence-element (terminate with END) =SER
SEQUence-element (terminate with END) =HIS
SEQUence-element (terminate with END) =VAL
SEQUence-element (terminate with END) =LEU
SEQUence-element (terminate with END) =ARG
SEQUence-element (terminate with END) =GLU
SEQUence-element (terminate with END) =ASP
SEQUence-element (terminate with END) =GLN
SEQUence-element (terminate with END) = end
SEGMNT: 173 residues were inserted into segment " "
CHAIN> end
SEGMENT>end
Status of internal molecular topology database:
-> NATOM= 2794(MAXA= 40000) NBOND= 2828(MAXB= 40000)
-> NTHETA= 5113(MAXT= 80000) NGRP= 175(MAXGRP= 40000)
-> NPHI= 4293(MAXP= 80000) NIMPHI= 1491(MAXIMP= 40000)
-> NNB= 984(MAXNB= 40000)
CNSsolve>
CNSsolve>
CNSsolve>! removes the hydrogen on the cys-en
CNSsolve>! and changes the atom type from SH1E to S.
CNSsolve>!patch DISU reference=1=( resid 45 )
CNSsolve>! reference=2=( resid 64 )
CNSsolve>! end
CNSsolve>
CNSsolve>
CNSsolve>! turn peptide from trans to cis
CNSsolve>!patch CISP reference=nil=( resid 80 ) end
CNSsolve>
CNSsolve>coor @&coordinate_infile
COOR>HEADER STRUCTURE FROM CYANA 2.1 04-FEB-06 1PDB
COOR>EXPDTA NMR, 20 STRUCTURES
COOR>REMARK model 19
COOR>ATOM 1 N GLY A 1 14.168 16.621 -1.456 1.00 35.44
%READC-ERR: atom 1 GLY H not found in molecular structure
%READC-ERR: atom 1 GLY 2HA not found in molecular structure
%READC-ERR: atom 1 GLY 3HA not found in molecular structure
%READC-ERR: atom 2 HIS H not found in molecular structure
%READC-ERR: atom 2 HIS 2HB not found in molecular structure
%READC-ERR: atom 2 HIS 3HB not found in molecular structure
%READC-ERR: atom 3 HIS H not found in molecular structure
%READC-ERR: atom 3 HIS 2HB not found in molecular structure
%READC-ERR: atom 3 HIS 3HB not found in molecular structure
%READC-ERR: atom 4 HIS H not found in molecular structure
%READC-ERR: atom 4 HIS 2HB not found in molecular structure
%READC-ERR: atom 4 HIS 3HB not found in molecular structure
%READC-ERR: atom 5 HIS H not found in molecular structure
%READC-ERR: atom 5 HIS 2HB not found in molecular structure
%READC-ERR: atom 5 HIS 3HB not found in molecular structure
%READC-ERR: atom 6 HIS H not found in molecular structure
%READC-ERR: atom 6 HIS 2HB not found in molecular structure
%READC-ERR: atom 6 HIS 3HB not found in molecular structure
%READC-ERR: atom 7 HIS H not found in molecular structure
%READC-ERR: atom 7 HIS 2HB not found in molecular structure
%READC-ERR: atom 7 HIS 3HB not found in molecular structure
%READC-ERR: atom 8 LEU H not found in molecular structure
%READC-ERR: atom 8 LEU 2HB not found in molecular structure
%READC-ERR: atom 8 LEU 3HB not found in molecular structure
%READC-ERR: atom 8 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 8 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 8 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 8 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 8 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 8 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 9 GLU H not found in molecular structure
%READC-ERR: atom 9 GLU 2HB not found in molecular structure
%READC-ERR: atom 9 GLU 3HB not found in molecular structure
%READC-ERR: atom 9 GLU 2HG not found in molecular structure
%READC-ERR: atom 9 GLU 3HG not found in molecular structure
%READC-ERR: atom 10 CYS H not found in molecular structure
%READC-ERR: atom 10 CYS 2HB not found in molecular structure
%READC-ERR: atom 10 CYS 3HB not found in molecular structure
%READC-ERR: atom 11 SER H not found in molecular structure
%READC-ERR: atom 11 SER 2HB not found in molecular structure
%READC-ERR: atom 11 SER 3HB not found in molecular structure
%READC-ERR: atom 12 SER H not found in molecular structure
%READC-ERR: atom 12 SER 2HB not found in molecular structure
%READC-ERR: atom 12 SER 3HB not found in molecular structure
%READC-ERR: atom 13 ASP H not found in molecular structure
%READC-ERR: atom 13 ASP 2HB not found in molecular structure
%READC-ERR: atom 13 ASP 3HB not found in molecular structure
%READC-ERR: atom 14 SER H not found in molecular structure
%READC-ERR: atom 14 SER 2HB not found in molecular structure
%READC-ERR: atom 14 SER 3HB not found in molecular structure
%READC-ERR: atom 15 LEU H not found in molecular structure
%READC-ERR: atom 15 LEU 2HB not found in molecular structure
%READC-ERR: atom 15 LEU 3HB not found in molecular structure
%READC-ERR: atom 15 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 15 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 15 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 15 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 15 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 15 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 16 GLN H not found in molecular structure
%READC-ERR: atom 16 GLN 2HB not found in molecular structure
%READC-ERR: atom 16 GLN 3HB not found in molecular structure
%READC-ERR: atom 16 GLN 2HG not found in molecular structure
%READC-ERR: atom 16 GLN 3HG not found in molecular structure
%READC-ERR: atom 16 GLN 1HE2 not found in molecular structure
%READC-ERR: atom 16 GLN 2HE2 not found in molecular structure
%READC-ERR: atom 17 LEU H not found in molecular structure
%READC-ERR: atom 17 LEU 2HB not found in molecular structure
%READC-ERR: atom 17 LEU 3HB not found in molecular structure
%READC-ERR: atom 17 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 17 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 17 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 17 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 17 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 17 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 18 HIS H not found in molecular structure
%READC-ERR: atom 18 HIS 2HB not found in molecular structure
%READC-ERR: atom 18 HIS 3HB not found in molecular structure
%READC-ERR: atom 19 ASN H not found in molecular structure
%READC-ERR: atom 19 ASN 2HB not found in molecular structure
%READC-ERR: atom 19 ASN 3HB not found in molecular structure
%READC-ERR: atom 19 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 19 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 20 VAL H not found in molecular structure
%READC-ERR: atom 20 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 20 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 20 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 20 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 20 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 20 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 21 PHE H not found in molecular structure
%READC-ERR: atom 21 PHE 2HB not found in molecular structure
%READC-ERR: atom 21 PHE 3HB not found in molecular structure
%READC-ERR: atom 22 VAL H not found in molecular structure
%READC-ERR: atom 22 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 22 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 22 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 22 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 22 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 22 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 23 TYR H not found in molecular structure
%READC-ERR: atom 23 TYR 2HB not found in molecular structure
%READC-ERR: atom 23 TYR 3HB not found in molecular structure
%READC-ERR: atom 24 GLY H not found in molecular structure
%READC-ERR: atom 24 GLY 2HA not found in molecular structure
%READC-ERR: atom 24 GLY 3HA not found in molecular structure
%READC-ERR: atom 25 SER H not found in molecular structure
%READC-ERR: atom 25 SER 2HB not found in molecular structure
%READC-ERR: atom 25 SER 3HB not found in molecular structure
%READC-ERR: atom 26 PHE H not found in molecular structure
%READC-ERR: atom 26 PHE 2HB not found in molecular structure
%READC-ERR: atom 26 PHE 3HB not found in molecular structure
%READC-ERR: atom 27 GLN H not found in molecular structure
%READC-ERR: atom 27 GLN 2HB not found in molecular structure
%READC-ERR: atom 27 GLN 3HB not found in molecular structure
%READC-ERR: atom 27 GLN 2HG not found in molecular structure
%READC-ERR: atom 27 GLN 3HG not found in molecular structure
%READC-ERR: atom 27 GLN 1HE2 not found in molecular structure
%READC-ERR: atom 27 GLN 2HE2 not found in molecular structure
%READC-ERR: atom 28 ASP H not found in molecular structure
%READC-ERR: atom 28 ASP 2HB not found in molecular structure
%READC-ERR: atom 28 ASP 3HB not found in molecular structure
%READC-ERR: atom 29 PRO 2HB not found in molecular structure
%READC-ERR: atom 29 PRO 3HB not found in molecular structure
%READC-ERR: atom 29 PRO 2HG not found in molecular structure
%READC-ERR: atom 29 PRO 3HG not found in molecular structure
%READC-ERR: atom 29 PRO 2HD not found in molecular structure
%READC-ERR: atom 29 PRO 3HD not found in molecular structure
%READC-ERR: atom 30 ASP H not found in molecular structure
%READC-ERR: atom 30 ASP 2HB not found in molecular structure
%READC-ERR: atom 30 ASP 3HB not found in molecular structure
%READC-ERR: atom 31 VAL H not found in molecular structure
%READC-ERR: atom 31 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 31 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 31 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 31 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 31 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 31 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 32 ILE H not found in molecular structure
%READC-ERR: atom 32 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 32 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 32 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 32 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 32 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 32 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 32 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 32 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 33 ASN H not found in molecular structure
%READC-ERR: atom 33 ASN 2HB not found in molecular structure
%READC-ERR: atom 33 ASN 3HB not found in molecular structure
%READC-ERR: atom 33 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 33 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 34 VAL H not found in molecular structure
%READC-ERR: atom 34 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 34 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 34 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 34 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 34 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 34 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 35 MET H not found in molecular structure
%READC-ERR: atom 35 MET 2HB not found in molecular structure
%READC-ERR: atom 35 MET 3HB not found in molecular structure
%READC-ERR: atom 35 MET 2HG not found in molecular structure
%READC-ERR: atom 35 MET 3HG not found in molecular structure
%READC-ERR: atom 35 MET 1HE not found in molecular structure
%READC-ERR: atom 35 MET 2HE not found in molecular structure
%READC-ERR: atom 35 MET 3HE not found in molecular structure
%READC-ERR: atom 36 LEU H not found in molecular structure
%READC-ERR: atom 36 LEU 2HB not found in molecular structure
%READC-ERR: atom 36 LEU 3HB not found in molecular structure
%READC-ERR: atom 36 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 36 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 36 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 36 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 36 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 36 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 37 ASP H not found in molecular structure
%READC-ERR: atom 37 ASP 2HB not found in molecular structure
%READC-ERR: atom 37 ASP 3HB not found in molecular structure
%READC-ERR: atom 38 ARG H not found in molecular structure
%READC-ERR: atom 38 ARG 2HB not found in molecular structure
%READC-ERR: atom 38 ARG 3HB not found in molecular structure
%READC-ERR: atom 38 ARG 2HG not found in molecular structure
%READC-ERR: atom 38 ARG 3HG not found in molecular structure
%READC-ERR: atom 38 ARG 2HD not found in molecular structure
%READC-ERR: atom 38 ARG 3HD not found in molecular structure
%READC-ERR: atom 38 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 38 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 38 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 38 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 39 THR H not found in molecular structure
%READC-ERR: atom 39 THR 1HG2 not found in molecular structure
%READC-ERR: atom 39 THR 2HG2 not found in molecular structure
%READC-ERR: atom 39 THR 3HG2 not found in molecular structure
%READC-ERR: atom 40 PRO 2HB not found in molecular structure
%READC-ERR: atom 40 PRO 3HB not found in molecular structure
%READC-ERR: atom 40 PRO 2HG not found in molecular structure
%READC-ERR: atom 40 PRO 3HG not found in molecular structure
%READC-ERR: atom 40 PRO 2HD not found in molecular structure
%READC-ERR: atom 40 PRO 3HD not found in molecular structure
%READC-ERR: atom 41 GLU H not found in molecular structure
%READC-ERR: atom 41 GLU 2HB not found in molecular structure
%READC-ERR: atom 41 GLU 3HB not found in molecular structure
%READC-ERR: atom 41 GLU 2HG not found in molecular structure
%READC-ERR: atom 41 GLU 3HG not found in molecular structure
%READC-ERR: atom 42 ILE H not found in molecular structure
%READC-ERR: atom 42 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 42 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 42 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 42 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 42 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 42 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 42 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 42 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 43 VAL H not found in molecular structure
%READC-ERR: atom 43 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 43 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 43 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 43 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 43 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 43 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 44 SER H not found in molecular structure
%READC-ERR: atom 44 SER 2HB not found in molecular structure
%READC-ERR: atom 44 SER 3HB not found in molecular structure
%READC-ERR: atom 45 ALA H not found in molecular structure
%READC-ERR: atom 45 ALA 1HB not found in molecular structure
%READC-ERR: atom 45 ALA 2HB not found in molecular structure
%READC-ERR: atom 45 ALA 3HB not found in molecular structure
%READC-ERR: atom 46 THR H not found in molecular structure
%READC-ERR: atom 46 THR 1HG2 not found in molecular structure
%READC-ERR: atom 46 THR 2HG2 not found in molecular structure
%READC-ERR: atom 46 THR 3HG2 not found in molecular structure
%READC-ERR: atom 47 LEU H not found in molecular structure
%READC-ERR: atom 47 LEU 2HB not found in molecular structure
%READC-ERR: atom 47 LEU 3HB not found in molecular structure
%READC-ERR: atom 47 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 47 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 47 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 47 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 47 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 47 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 48 PRO 2HB not found in molecular structure
%READC-ERR: atom 48 PRO 3HB not found in molecular structure
%READC-ERR: atom 48 PRO 2HG not found in molecular structure
%READC-ERR: atom 48 PRO 3HG not found in molecular structure
%READC-ERR: atom 48 PRO 2HD not found in molecular structure
%READC-ERR: atom 48 PRO 3HD not found in molecular structure
%READC-ERR: atom 49 GLY H not found in molecular structure
%READC-ERR: atom 49 GLY 2HA not found in molecular structure
%READC-ERR: atom 49 GLY 3HA not found in molecular structure
%READC-ERR: atom 50 PHE H not found in molecular structure
%READC-ERR: atom 50 PHE 2HB not found in molecular structure
%READC-ERR: atom 50 PHE 3HB not found in molecular structure
%READC-ERR: atom 51 GLN H not found in molecular structure
%READC-ERR: atom 51 GLN 2HB not found in molecular structure
%READC-ERR: atom 51 GLN 3HB not found in molecular structure
%READC-ERR: atom 51 GLN 2HG not found in molecular structure
%READC-ERR: atom 51 GLN 3HG not found in molecular structure
%READC-ERR: atom 51 GLN 1HE2 not found in molecular structure
%READC-ERR: atom 51 GLN 2HE2 not found in molecular structure
%READC-ERR: atom 52 ARG H not found in molecular structure
%READC-ERR: atom 52 ARG 2HB not found in molecular structure
%READC-ERR: atom 52 ARG 3HB not found in molecular structure
%READC-ERR: atom 52 ARG 2HG not found in molecular structure
%READC-ERR: atom 52 ARG 3HG not found in molecular structure
%READC-ERR: atom 52 ARG 2HD not found in molecular structure
%READC-ERR: atom 52 ARG 3HD not found in molecular structure
%READC-ERR: atom 52 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 52 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 52 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 52 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 53 PHE H not found in molecular structure
%READC-ERR: atom 53 PHE 2HB not found in molecular structure
%READC-ERR: atom 53 PHE 3HB not found in molecular structure
%READC-ERR: atom 54 ARG H not found in molecular structure
%READC-ERR: atom 54 ARG 2HB not found in molecular structure
%READC-ERR: atom 54 ARG 3HB not found in molecular structure
%READC-ERR: atom 54 ARG 2HG not found in molecular structure
%READC-ERR: atom 54 ARG 3HG not found in molecular structure
%READC-ERR: atom 54 ARG 2HD not found in molecular structure
%READC-ERR: atom 54 ARG 3HD not found in molecular structure
%READC-ERR: atom 54 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 54 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 54 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 54 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 55 LEU H not found in molecular structure
%READC-ERR: atom 55 LEU 2HB not found in molecular structure
%READC-ERR: atom 55 LEU 3HB not found in molecular structure
%READC-ERR: atom 55 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 55 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 55 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 55 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 55 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 55 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 56 LYS H not found in molecular structure
%READC-ERR: atom 56 LYS 2HB not found in molecular structure
%READC-ERR: atom 56 LYS 3HB not found in molecular structure
%READC-ERR: atom 56 LYS 2HG not found in molecular structure
%READC-ERR: atom 56 LYS 3HG not found in molecular structure
%READC-ERR: atom 56 LYS 2HD not found in molecular structure
%READC-ERR: atom 56 LYS 3HD not found in molecular structure
%READC-ERR: atom 56 LYS 2HE not found in molecular structure
%READC-ERR: atom 56 LYS 3HE not found in molecular structure
%READC-ERR: atom 56 LYS 1HZ not found in molecular structure
%READC-ERR: atom 56 LYS 2HZ not found in molecular structure
%READC-ERR: atom 56 LYS 3HZ not found in molecular structure
%READC-ERR: atom 57 GLY H not found in molecular structure
%READC-ERR: atom 57 GLY 2HA not found in molecular structure
%READC-ERR: atom 57 GLY 3HA not found in molecular structure
%READC-ERR: atom 58 ARG H not found in molecular structure
%READC-ERR: atom 58 ARG 2HB not found in molecular structure
%READC-ERR: atom 58 ARG 3HB not found in molecular structure
%READC-ERR: atom 58 ARG 2HG not found in molecular structure
%READC-ERR: atom 58 ARG 3HG not found in molecular structure
%READC-ERR: atom 58 ARG 2HD not found in molecular structure
%READC-ERR: atom 58 ARG 3HD not found in molecular structure
%READC-ERR: atom 58 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 58 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 58 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 58 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 59 LEU H not found in molecular structure
%READC-ERR: atom 59 LEU 2HB not found in molecular structure
%READC-ERR: atom 59 LEU 3HB not found in molecular structure
%READC-ERR: atom 59 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 59 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 59 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 59 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 59 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 59 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 60 TYR H not found in molecular structure
%READC-ERR: atom 60 TYR 2HB not found in molecular structure
%READC-ERR: atom 60 TYR 3HB not found in molecular structure
%READC-ERR: atom 61 PRO 2HB not found in molecular structure
%READC-ERR: atom 61 PRO 3HB not found in molecular structure
%READC-ERR: atom 61 PRO 2HG not found in molecular structure
%READC-ERR: atom 61 PRO 3HG not found in molecular structure
%READC-ERR: atom 61 PRO 2HD not found in molecular structure
%READC-ERR: atom 61 PRO 3HD not found in molecular structure
%READC-ERR: atom 62 CYS H not found in molecular structure
%READC-ERR: atom 62 CYS 2HB not found in molecular structure
%READC-ERR: atom 62 CYS 3HB not found in molecular structure
%READC-ERR: atom 63 ILE H not found in molecular structure
%READC-ERR: atom 63 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 63 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 63 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 63 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 63 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 63 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 63 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 63 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 64 VAL H not found in molecular structure
%READC-ERR: atom 64 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 64 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 64 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 64 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 64 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 64 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 65 PRO 2HB not found in molecular structure
%READC-ERR: atom 65 PRO 3HB not found in molecular structure
%READC-ERR: atom 65 PRO 2HG not found in molecular structure
%READC-ERR: atom 65 PRO 3HG not found in molecular structure
%READC-ERR: atom 65 PRO 2HD not found in molecular structure
%READC-ERR: atom 65 PRO 3HD not found in molecular structure
%READC-ERR: atom 66 SER H not found in molecular structure
%READC-ERR: atom 66 SER 2HB not found in molecular structure
%READC-ERR: atom 66 SER 3HB not found in molecular structure
%READC-ERR: atom 67 GLU H not found in molecular structure
%READC-ERR: atom 67 GLU 2HB not found in molecular structure
%READC-ERR: atom 67 GLU 3HB not found in molecular structure
%READC-ERR: atom 67 GLU 2HG not found in molecular structure
%READC-ERR: atom 67 GLU 3HG not found in molecular structure
%READC-ERR: atom 68 LYS H not found in molecular structure
%READC-ERR: atom 68 LYS 2HB not found in molecular structure
%READC-ERR: atom 68 LYS 3HB not found in molecular structure
%READC-ERR: atom 68 LYS 2HG not found in molecular structure
%READC-ERR: atom 68 LYS 3HG not found in molecular structure
%READC-ERR: atom 68 LYS 2HD not found in molecular structure
%READC-ERR: atom 68 LYS 3HD not found in molecular structure
%READC-ERR: atom 68 LYS 2HE not found in molecular structure
%READC-ERR: atom 68 LYS 3HE not found in molecular structure
%READC-ERR: atom 68 LYS 1HZ not found in molecular structure
%READC-ERR: atom 68 LYS 2HZ not found in molecular structure
%READC-ERR: atom 68 LYS 3HZ not found in molecular structure
%READC-ERR: atom 69 GLY H not found in molecular structure
%READC-ERR: atom 69 GLY 2HA not found in molecular structure
%READC-ERR: atom 69 GLY 3HA not found in molecular structure
%READC-ERR: atom 70 GLU H not found in molecular structure
%READC-ERR: atom 70 GLU 2HB not found in molecular structure
%READC-ERR: atom 70 GLU 3HB not found in molecular structure
%READC-ERR: atom 70 GLU 2HG not found in molecular structure
%READC-ERR: atom 70 GLU 3HG not found in molecular structure
%READC-ERR: atom 71 VAL H not found in molecular structure
%READC-ERR: atom 71 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 71 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 71 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 71 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 71 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 71 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 72 HIS H not found in molecular structure
%READC-ERR: atom 72 HIS 2HB not found in molecular structure
%READC-ERR: atom 72 HIS 3HB not found in molecular structure
%READC-ERR: atom 73 GLY H not found in molecular structure
%READC-ERR: atom 73 GLY 2HA not found in molecular structure
%READC-ERR: atom 73 GLY 3HA not found in molecular structure
%READC-ERR: atom 74 LYS H not found in molecular structure
%READC-ERR: atom 74 LYS 2HB not found in molecular structure
%READC-ERR: atom 74 LYS 3HB not found in molecular structure
%READC-ERR: atom 74 LYS 2HG not found in molecular structure
%READC-ERR: atom 74 LYS 3HG not found in molecular structure
%READC-ERR: atom 74 LYS 2HD not found in molecular structure
%READC-ERR: atom 74 LYS 3HD not found in molecular structure
%READC-ERR: atom 74 LYS 2HE not found in molecular structure
%READC-ERR: atom 74 LYS 3HE not found in molecular structure
%READC-ERR: atom 74 LYS 1HZ not found in molecular structure
%READC-ERR: atom 74 LYS 2HZ not found in molecular structure
%READC-ERR: atom 74 LYS 3HZ not found in molecular structure
%READC-ERR: atom 75 VAL H not found in molecular structure
%READC-ERR: atom 75 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 75 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 75 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 75 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 75 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 75 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 76 LEU H not found in molecular structure
%READC-ERR: atom 76 LEU 2HB not found in molecular structure
%READC-ERR: atom 76 LEU 3HB not found in molecular structure
%READC-ERR: atom 76 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 76 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 76 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 76 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 76 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 76 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 77 MET H not found in molecular structure
%READC-ERR: atom 77 MET 2HB not found in molecular structure
%READC-ERR: atom 77 MET 3HB not found in molecular structure
%READC-ERR: atom 77 MET 2HG not found in molecular structure
%READC-ERR: atom 77 MET 3HG not found in molecular structure
%READC-ERR: atom 77 MET 1HE not found in molecular structure
%READC-ERR: atom 77 MET 2HE not found in molecular structure
%READC-ERR: atom 77 MET 3HE not found in molecular structure
%READC-ERR: atom 78 GLY H not found in molecular structure
%READC-ERR: atom 78 GLY 2HA not found in molecular structure
%READC-ERR: atom 78 GLY 3HA not found in molecular structure
%READC-ERR: atom 79 VAL H not found in molecular structure
%READC-ERR: atom 79 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 79 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 79 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 79 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 79 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 79 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 80 THR H not found in molecular structure
%READC-ERR: atom 80 THR 1HG2 not found in molecular structure
%READC-ERR: atom 80 THR 2HG2 not found in molecular structure
%READC-ERR: atom 80 THR 3HG2 not found in molecular structure
%READC-ERR: atom 81 SER H not found in molecular structure
%READC-ERR: atom 81 SER 2HB not found in molecular structure
%READC-ERR: atom 81 SER 3HB not found in molecular structure
%READC-ERR: atom 82 ASP H not found in molecular structure
%READC-ERR: atom 82 ASP 2HB not found in molecular structure
%READC-ERR: atom 82 ASP 3HB not found in molecular structure
%READC-ERR: atom 83 GLU H not found in molecular structure
%READC-ERR: atom 83 GLU 2HB not found in molecular structure
%READC-ERR: atom 83 GLU 3HB not found in molecular structure
%READC-ERR: atom 83 GLU 2HG not found in molecular structure
%READC-ERR: atom 83 GLU 3HG not found in molecular structure
%READC-ERR: atom 84 LEU H not found in molecular structure
%READC-ERR: atom 84 LEU 2HB not found in molecular structure
%READC-ERR: atom 84 LEU 3HB not found in molecular structure
%READC-ERR: atom 84 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 84 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 84 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 84 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 84 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 84 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 85 GLU H not found in molecular structure
%READC-ERR: atom 85 GLU 2HB not found in molecular structure
%READC-ERR: atom 85 GLU 3HB not found in molecular structure
%READC-ERR: atom 85 GLU 2HG not found in molecular structure
%READC-ERR: atom 85 GLU 3HG not found in molecular structure
%READC-ERR: atom 86 ASN H not found in molecular structure
%READC-ERR: atom 86 ASN 2HB not found in molecular structure
%READC-ERR: atom 86 ASN 3HB not found in molecular structure
%READC-ERR: atom 86 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 86 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 87 LEU H not found in molecular structure
%READC-ERR: atom 87 LEU 2HB not found in molecular structure
%READC-ERR: atom 87 LEU 3HB not found in molecular structure
%READC-ERR: atom 87 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 87 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 87 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 87 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 87 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 87 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 88 ASP H not found in molecular structure
%READC-ERR: atom 88 ASP 2HB not found in molecular structure
%READC-ERR: atom 88 ASP 3HB not found in molecular structure
%READC-ERR: atom 89 ALA H not found in molecular structure
%READC-ERR: atom 89 ALA 1HB not found in molecular structure
%READC-ERR: atom 89 ALA 2HB not found in molecular structure
%READC-ERR: atom 89 ALA 3HB not found in molecular structure
%READC-ERR: atom 90 VAL H not found in molecular structure
%READC-ERR: atom 90 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 90 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 90 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 90 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 90 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 90 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 91 GLU H not found in molecular structure
%READC-ERR: atom 91 GLU 2HB not found in molecular structure
%READC-ERR: atom 91 GLU 3HB not found in molecular structure
%READC-ERR: atom 91 GLU 2HG not found in molecular structure
%READC-ERR: atom 91 GLU 3HG not found in molecular structure
%READC-ERR: atom 92 GLY H not found in molecular structure
%READC-ERR: atom 92 GLY 2HA not found in molecular structure
%READC-ERR: atom 92 GLY 3HA not found in molecular structure
%READC-ERR: atom 93 ASN H not found in molecular structure
%READC-ERR: atom 93 ASN 2HB not found in molecular structure
%READC-ERR: atom 93 ASN 3HB not found in molecular structure
%READC-ERR: atom 93 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 93 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 94 GLU H not found in molecular structure
%READC-ERR: atom 94 GLU 2HB not found in molecular structure
%READC-ERR: atom 94 GLU 3HB not found in molecular structure
%READC-ERR: atom 94 GLU 2HG not found in molecular structure
%READC-ERR: atom 94 GLU 3HG not found in molecular structure
%READC-ERR: atom 95 TYR H not found in molecular structure
%READC-ERR: atom 95 TYR 2HB not found in molecular structure
%READC-ERR: atom 95 TYR 3HB not found in molecular structure
%READC-ERR: atom 96 GLU H not found in molecular structure
%READC-ERR: atom 96 GLU 2HB not found in molecular structure
%READC-ERR: atom 96 GLU 3HB not found in molecular structure
%READC-ERR: atom 96 GLU 2HG not found in molecular structure
%READC-ERR: atom 96 GLU 3HG not found in molecular structure
%READC-ERR: atom 97 ARG H not found in molecular structure
%READC-ERR: atom 97 ARG 2HB not found in molecular structure
%READC-ERR: atom 97 ARG 3HB not found in molecular structure
%READC-ERR: atom 97 ARG 2HG not found in molecular structure
%READC-ERR: atom 97 ARG 3HG not found in molecular structure
%READC-ERR: atom 97 ARG 2HD not found in molecular structure
%READC-ERR: atom 97 ARG 3HD not found in molecular structure
%READC-ERR: atom 97 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 97 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 97 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 97 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 98 VAL H not found in molecular structure
%READC-ERR: atom 98 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 98 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 98 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 98 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 98 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 98 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 99 THR H not found in molecular structure
%READC-ERR: atom 99 THR 1HG2 not found in molecular structure
%READC-ERR: atom 99 THR 2HG2 not found in molecular structure
%READC-ERR: atom 99 THR 3HG2 not found in molecular structure
%READC-ERR: atom 100 VAL H not found in molecular structure
%READC-ERR: atom 100 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 100 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 100 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 100 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 100 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 100 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 101 GLY H not found in molecular structure
%READC-ERR: atom 101 GLY 2HA not found in molecular structure
%READC-ERR: atom 101 GLY 3HA not found in molecular structure
%READC-ERR: atom 102 ILE H not found in molecular structure
%READC-ERR: atom 102 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 102 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 102 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 102 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 102 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 102 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 102 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 102 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 103 VAL H not found in molecular structure
%READC-ERR: atom 103 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 103 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 103 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 103 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 103 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 103 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 104 ARG H not found in molecular structure
%READC-ERR: atom 104 ARG 2HB not found in molecular structure
%READC-ERR: atom 104 ARG 3HB not found in molecular structure
%READC-ERR: atom 104 ARG 2HG not found in molecular structure
%READC-ERR: atom 104 ARG 3HG not found in molecular structure
%READC-ERR: atom 104 ARG 2HD not found in molecular structure
%READC-ERR: atom 104 ARG 3HD not found in molecular structure
%READC-ERR: atom 104 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 104 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 104 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 104 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 105 GLU H not found in molecular structure
%READC-ERR: atom 105 GLU 2HB not found in molecular structure
%READC-ERR: atom 105 GLU 3HB not found in molecular structure
%READC-ERR: atom 105 GLU 2HG not found in molecular structure
%READC-ERR: atom 105 GLU 3HG not found in molecular structure
%READC-ERR: atom 106 ASP H not found in molecular structure
%READC-ERR: atom 106 ASP 2HB not found in molecular structure
%READC-ERR: atom 106 ASP 3HB not found in molecular structure
%READC-ERR: atom 107 ASN H not found in molecular structure
%READC-ERR: atom 107 ASN 2HB not found in molecular structure
%READC-ERR: atom 107 ASN 3HB not found in molecular structure
%READC-ERR: atom 107 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 107 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 108 SER H not found in molecular structure
%READC-ERR: atom 108 SER 2HB not found in molecular structure
%READC-ERR: atom 108 SER 3HB not found in molecular structure
%READC-ERR: atom 109 GLU H not found in molecular structure
%READC-ERR: atom 109 GLU 2HB not found in molecular structure
%READC-ERR: atom 109 GLU 3HB not found in molecular structure
%READC-ERR: atom 109 GLU 2HG not found in molecular structure
%READC-ERR: atom 109 GLU 3HG not found in molecular structure
%READC-ERR: atom 110 LYS H not found in molecular structure
%READC-ERR: atom 110 LYS 2HB not found in molecular structure
%READC-ERR: atom 110 LYS 3HB not found in molecular structure
%READC-ERR: atom 110 LYS 2HG not found in molecular structure
%READC-ERR: atom 110 LYS 3HG not found in molecular structure
%READC-ERR: atom 110 LYS 2HD not found in molecular structure
%READC-ERR: atom 110 LYS 3HD not found in molecular structure
%READC-ERR: atom 110 LYS 2HE not found in molecular structure
%READC-ERR: atom 110 LYS 3HE not found in molecular structure
%READC-ERR: atom 110 LYS 1HZ not found in molecular structure
%READC-ERR: atom 110 LYS 2HZ not found in molecular structure
%READC-ERR: atom 110 LYS 3HZ not found in molecular structure
%READC-ERR: atom 111 MET H not found in molecular structure
%READC-ERR: atom 111 MET 2HB not found in molecular structure
%READC-ERR: atom 111 MET 3HB not found in molecular structure
%READC-ERR: atom 111 MET 2HG not found in molecular structure
%READC-ERR: atom 111 MET 3HG not found in molecular structure
%READC-ERR: atom 111 MET 1HE not found in molecular structure
%READC-ERR: atom 111 MET 2HE not found in molecular structure
%READC-ERR: atom 111 MET 3HE not found in molecular structure
%READC-ERR: atom 112 ALA H not found in molecular structure
%READC-ERR: atom 112 ALA 1HB not found in molecular structure
%READC-ERR: atom 112 ALA 2HB not found in molecular structure
%READC-ERR: atom 112 ALA 3HB not found in molecular structure
%READC-ERR: atom 113 VAL H not found in molecular structure
%READC-ERR: atom 113 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 113 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 113 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 113 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 113 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 113 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 114 LYS H not found in molecular structure
%READC-ERR: atom 114 LYS 2HB not found in molecular structure
%READC-ERR: atom 114 LYS 3HB not found in molecular structure
%READC-ERR: atom 114 LYS 2HG not found in molecular structure
%READC-ERR: atom 114 LYS 3HG not found in molecular structure
%READC-ERR: atom 114 LYS 2HD not found in molecular structure
%READC-ERR: atom 114 LYS 3HD not found in molecular structure
%READC-ERR: atom 114 LYS 2HE not found in molecular structure
%READC-ERR: atom 114 LYS 3HE not found in molecular structure
%READC-ERR: atom 114 LYS 1HZ not found in molecular structure
%READC-ERR: atom 114 LYS 2HZ not found in molecular structure
%READC-ERR: atom 114 LYS 3HZ not found in molecular structure
%READC-ERR: atom 115 THR H not found in molecular structure
%READC-ERR: atom 115 THR 1HG2 not found in molecular structure
%READC-ERR: atom 115 THR 2HG2 not found in molecular structure
%READC-ERR: atom 115 THR 3HG2 not found in molecular structure
%READC-ERR: atom 116 TYR H not found in molecular structure
%READC-ERR: atom 116 TYR 2HB not found in molecular structure
%READC-ERR: atom 116 TYR 3HB not found in molecular structure
%READC-ERR: atom 117 MET H not found in molecular structure
%READC-ERR: atom 117 MET 2HB not found in molecular structure
%READC-ERR: atom 117 MET 3HB not found in molecular structure
%READC-ERR: atom 117 MET 2HG not found in molecular structure
%READC-ERR: atom 117 MET 3HG not found in molecular structure
%READC-ERR: atom 117 MET 1HE not found in molecular structure
%READC-ERR: atom 117 MET 2HE not found in molecular structure
%READC-ERR: atom 117 MET 3HE not found in molecular structure
%READC-ERR: atom 118 TRP H not found in molecular structure
%READC-ERR: atom 118 TRP 2HB not found in molecular structure
%READC-ERR: atom 118 TRP 3HB not found in molecular structure
%READC-ERR: atom 119 ILE H not found in molecular structure
%READC-ERR: atom 119 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 119 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 119 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 119 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 119 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 119 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 119 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 119 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 120 ASN H not found in molecular structure
%READC-ERR: atom 120 ASN 2HB not found in molecular structure
%READC-ERR: atom 120 ASN 3HB not found in molecular structure
%READC-ERR: atom 120 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 120 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 121 LYS H not found in molecular structure
%READC-ERR: atom 121 LYS 2HB not found in molecular structure
%READC-ERR: atom 121 LYS 3HB not found in molecular structure
%READC-ERR: atom 121 LYS 2HG not found in molecular structure
%READC-ERR: atom 121 LYS 3HG not found in molecular structure
%READC-ERR: atom 121 LYS 2HD not found in molecular structure
%READC-ERR: atom 121 LYS 3HD not found in molecular structure
%READC-ERR: atom 121 LYS 2HE not found in molecular structure
%READC-ERR: atom 121 LYS 3HE not found in molecular structure
%READC-ERR: atom 121 LYS 1HZ not found in molecular structure
%READC-ERR: atom 121 LYS 2HZ not found in molecular structure
%READC-ERR: atom 121 LYS 3HZ not found in molecular structure
%READC-ERR: atom 122 ALA H not found in molecular structure
%READC-ERR: atom 122 ALA 1HB not found in molecular structure
%READC-ERR: atom 122 ALA 2HB not found in molecular structure
%READC-ERR: atom 122 ALA 3HB not found in molecular structure
%READC-ERR: atom 123 ASP H not found in molecular structure
%READC-ERR: atom 123 ASP 2HB not found in molecular structure
%READC-ERR: atom 123 ASP 3HB not found in molecular structure
%READC-ERR: atom 124 PRO 2HB not found in molecular structure
%READC-ERR: atom 124 PRO 3HB not found in molecular structure
%READC-ERR: atom 124 PRO 2HG not found in molecular structure
%READC-ERR: atom 124 PRO 3HG not found in molecular structure
%READC-ERR: atom 124 PRO 2HD not found in molecular structure
%READC-ERR: atom 124 PRO 3HD not found in molecular structure
%READC-ERR: atom 125 ASP H not found in molecular structure
%READC-ERR: atom 125 ASP 2HB not found in molecular structure
%READC-ERR: atom 125 ASP 3HB not found in molecular structure
%READC-ERR: atom 126 MET H not found in molecular structure
%READC-ERR: atom 126 MET 2HB not found in molecular structure
%READC-ERR: atom 126 MET 3HB not found in molecular structure
%READC-ERR: atom 126 MET 2HG not found in molecular structure
%READC-ERR: atom 126 MET 3HG not found in molecular structure
%READC-ERR: atom 126 MET 1HE not found in molecular structure
%READC-ERR: atom 126 MET 2HE not found in molecular structure
%READC-ERR: atom 126 MET 3HE not found in molecular structure
%READC-ERR: atom 127 PHE H not found in molecular structure
%READC-ERR: atom 127 PHE 2HB not found in molecular structure
%READC-ERR: atom 127 PHE 3HB not found in molecular structure
%READC-ERR: atom 128 GLY H not found in molecular structure
%READC-ERR: atom 128 GLY 2HA not found in molecular structure
%READC-ERR: atom 128 GLY 3HA not found in molecular structure
%READC-ERR: atom 129 GLU H not found in molecular structure
%READC-ERR: atom 129 GLU 2HB not found in molecular structure
%READC-ERR: atom 129 GLU 3HB not found in molecular structure
%READC-ERR: atom 129 GLU 2HG not found in molecular structure
%READC-ERR: atom 129 GLU 3HG not found in molecular structure
%READC-ERR: atom 130 TRP H not found in molecular structure
%READC-ERR: atom 130 TRP 2HB not found in molecular structure
%READC-ERR: atom 130 TRP 3HB not found in molecular structure
%READC-ERR: atom 131 ASN H not found in molecular structure
%READC-ERR: atom 131 ASN 2HB not found in molecular structure
%READC-ERR: atom 131 ASN 3HB not found in molecular structure
%READC-ERR: atom 131 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 131 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 132 PHE H not found in molecular structure
%READC-ERR: atom 132 PHE 2HB not found in molecular structure
%READC-ERR: atom 132 PHE 3HB not found in molecular structure
%READC-ERR: atom 133 GLU H not found in molecular structure
%READC-ERR: atom 133 GLU 2HB not found in molecular structure
%READC-ERR: atom 133 GLU 3HB not found in molecular structure
%READC-ERR: atom 133 GLU 2HG not found in molecular structure
%READC-ERR: atom 133 GLU 3HG not found in molecular structure
%READC-ERR: atom 134 GLU H not found in molecular structure
%READC-ERR: atom 134 GLU 2HB not found in molecular structure
%READC-ERR: atom 134 GLU 3HB not found in molecular structure
%READC-ERR: atom 134 GLU 2HG not found in molecular structure
%READC-ERR: atom 134 GLU 3HG not found in molecular structure
%READC-ERR: atom 135 TRP H not found in molecular structure
%READC-ERR: atom 135 TRP 2HB not found in molecular structure
%READC-ERR: atom 135 TRP 3HB not found in molecular structure
%READC-ERR: atom 136 LYS H not found in molecular structure
%READC-ERR: atom 136 LYS 2HB not found in molecular structure
%READC-ERR: atom 136 LYS 3HB not found in molecular structure
%READC-ERR: atom 136 LYS 2HG not found in molecular structure
%READC-ERR: atom 136 LYS 3HG not found in molecular structure
%READC-ERR: atom 136 LYS 2HD not found in molecular structure
%READC-ERR: atom 136 LYS 3HD not found in molecular structure
%READC-ERR: atom 136 LYS 2HE not found in molecular structure
%READC-ERR: atom 136 LYS 3HE not found in molecular structure
%READC-ERR: atom 136 LYS 1HZ not found in molecular structure
%READC-ERR: atom 136 LYS 2HZ not found in molecular structure
%READC-ERR: atom 136 LYS 3HZ not found in molecular structure
%READC-ERR: atom 137 ARG H not found in molecular structure
%READC-ERR: atom 137 ARG 2HB not found in molecular structure
%READC-ERR: atom 137 ARG 3HB not found in molecular structure
%READC-ERR: atom 137 ARG 2HG not found in molecular structure
%READC-ERR: atom 137 ARG 3HG not found in molecular structure
%READC-ERR: atom 137 ARG 2HD not found in molecular structure
%READC-ERR: atom 137 ARG 3HD not found in molecular structure
%READC-ERR: atom 137 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 137 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 137 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 137 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 138 LEU H not found in molecular structure
%READC-ERR: atom 138 LEU 2HB not found in molecular structure
%READC-ERR: atom 138 LEU 3HB not found in molecular structure
%READC-ERR: atom 138 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 138 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 138 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 138 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 138 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 138 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 139 HIS H not found in molecular structure
%READC-ERR: atom 139 HIS 2HB not found in molecular structure
%READC-ERR: atom 139 HIS 3HB not found in molecular structure
%READC-ERR: atom 140 LYS H not found in molecular structure
%READC-ERR: atom 140 LYS 2HB not found in molecular structure
%READC-ERR: atom 140 LYS 3HB not found in molecular structure
%READC-ERR: atom 140 LYS 2HG not found in molecular structure
%READC-ERR: atom 140 LYS 3HG not found in molecular structure
%READC-ERR: atom 140 LYS 2HD not found in molecular structure
%READC-ERR: atom 140 LYS 3HD not found in molecular structure
%READC-ERR: atom 140 LYS 2HE not found in molecular structure
%READC-ERR: atom 140 LYS 3HE not found in molecular structure
%READC-ERR: atom 140 LYS 1HZ not found in molecular structure
%READC-ERR: atom 140 LYS 2HZ not found in molecular structure
%READC-ERR: atom 140 LYS 3HZ not found in molecular structure
%READC-ERR: atom 141 LYS H not found in molecular structure
%READC-ERR: atom 141 LYS 2HB not found in molecular structure
%READC-ERR: atom 141 LYS 3HB not found in molecular structure
%READC-ERR: atom 141 LYS 2HG not found in molecular structure
%READC-ERR: atom 141 LYS 3HG not found in molecular structure
%READC-ERR: atom 141 LYS 2HD not found in molecular structure
%READC-ERR: atom 141 LYS 3HD not found in molecular structure
%READC-ERR: atom 141 LYS 2HE not found in molecular structure
%READC-ERR: atom 141 LYS 3HE not found in molecular structure
%READC-ERR: atom 141 LYS 1HZ not found in molecular structure
%READC-ERR: atom 141 LYS 2HZ not found in molecular structure
%READC-ERR: atom 141 LYS 3HZ not found in molecular structure
%READC-ERR: atom 142 LYS H not found in molecular structure
%READC-ERR: atom 142 LYS 2HB not found in molecular structure
%READC-ERR: atom 142 LYS 3HB not found in molecular structure
%READC-ERR: atom 142 LYS 2HG not found in molecular structure
%READC-ERR: atom 142 LYS 3HG not found in molecular structure
%READC-ERR: atom 142 LYS 2HD not found in molecular structure
%READC-ERR: atom 142 LYS 3HD not found in molecular structure
%READC-ERR: atom 142 LYS 2HE not found in molecular structure
%READC-ERR: atom 142 LYS 3HE not found in molecular structure
%READC-ERR: atom 142 LYS 1HZ not found in molecular structure
%READC-ERR: atom 142 LYS 2HZ not found in molecular structure
%READC-ERR: atom 142 LYS 3HZ not found in molecular structure
%READC-ERR: atom 143 PHE H not found in molecular structure
%READC-ERR: atom 143 PHE 2HB not found in molecular structure
%READC-ERR: atom 143 PHE 3HB not found in molecular structure
%READC-ERR: atom 144 ILE H not found in molecular structure
%READC-ERR: atom 144 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 144 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 144 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 144 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 144 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 144 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 144 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 144 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 145 GLU H not found in molecular structure
%READC-ERR: atom 145 GLU 2HB not found in molecular structure
%READC-ERR: atom 145 GLU 3HB not found in molecular structure
%READC-ERR: atom 145 GLU 2HG not found in molecular structure
%READC-ERR: atom 145 GLU 3HG not found in molecular structure
%READC-ERR: atom 146 THR H not found in molecular structure
%READC-ERR: atom 146 THR 1HG2 not found in molecular structure
%READC-ERR: atom 146 THR 2HG2 not found in molecular structure
%READC-ERR: atom 146 THR 3HG2 not found in molecular structure
%READC-ERR: atom 147 PHE H not found in molecular structure
%READC-ERR: atom 147 PHE 2HB not found in molecular structure
%READC-ERR: atom 147 PHE 3HB not found in molecular structure
%READC-ERR: atom 148 LYS H not found in molecular structure
%READC-ERR: atom 148 LYS 2HB not found in molecular structure
%READC-ERR: atom 148 LYS 3HB not found in molecular structure
%READC-ERR: atom 148 LYS 2HG not found in molecular structure
%READC-ERR: atom 148 LYS 3HG not found in molecular structure
%READC-ERR: atom 148 LYS 2HD not found in molecular structure
%READC-ERR: atom 148 LYS 3HD not found in molecular structure
%READC-ERR: atom 148 LYS 2HE not found in molecular structure
%READC-ERR: atom 148 LYS 3HE not found in molecular structure
%READC-ERR: atom 148 LYS 1HZ not found in molecular structure
%READC-ERR: atom 148 LYS 2HZ not found in molecular structure
%READC-ERR: atom 148 LYS 3HZ not found in molecular structure
%READC-ERR: atom 149 LYS H not found in molecular structure
%READC-ERR: atom 149 LYS 2HB not found in molecular structure
%READC-ERR: atom 149 LYS 3HB not found in molecular structure
%READC-ERR: atom 149 LYS 2HG not found in molecular structure
%READC-ERR: atom 149 LYS 3HG not found in molecular structure
%READC-ERR: atom 149 LYS 2HD not found in molecular structure
%READC-ERR: atom 149 LYS 3HD not found in molecular structure
%READC-ERR: atom 149 LYS 2HE not found in molecular structure
%READC-ERR: atom 149 LYS 3HE not found in molecular structure
%READC-ERR: atom 149 LYS 1HZ not found in molecular structure
%READC-ERR: atom 149 LYS 2HZ not found in molecular structure
%READC-ERR: atom 149 LYS 3HZ not found in molecular structure
%READC-ERR: atom 150 ILE H not found in molecular structure
%READC-ERR: atom 150 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 150 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 150 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 150 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 150 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 150 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 150 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 150 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 151 MET H not found in molecular structure
%READC-ERR: atom 151 MET 2HB not found in molecular structure
%READC-ERR: atom 151 MET 3HB not found in molecular structure
%READC-ERR: atom 151 MET 2HG not found in molecular structure
%READC-ERR: atom 151 MET 3HG not found in molecular structure
%READC-ERR: atom 151 MET 1HE not found in molecular structure
%READC-ERR: atom 151 MET 2HE not found in molecular structure
%READC-ERR: atom 151 MET 3HE not found in molecular structure
%READC-ERR: atom 152 GLU H not found in molecular structure
%READC-ERR: atom 152 GLU 2HB not found in molecular structure
%READC-ERR: atom 152 GLU 3HB not found in molecular structure
%READC-ERR: atom 152 GLU 2HG not found in molecular structure
%READC-ERR: atom 152 GLU 3HG not found in molecular structure
%READC-ERR: atom 153 CYS H not found in molecular structure
%READC-ERR: atom 153 CYS 2HB not found in molecular structure
%READC-ERR: atom 153 CYS 3HB not found in molecular structure
%READC-ERR: atom 154 LYS H not found in molecular structure
%READC-ERR: atom 154 LYS 2HB not found in molecular structure
%READC-ERR: atom 154 LYS 3HB not found in molecular structure
%READC-ERR: atom 154 LYS 2HG not found in molecular structure
%READC-ERR: atom 154 LYS 3HG not found in molecular structure
%READC-ERR: atom 154 LYS 2HD not found in molecular structure
%READC-ERR: atom 154 LYS 3HD not found in molecular structure
%READC-ERR: atom 154 LYS 2HE not found in molecular structure
%READC-ERR: atom 154 LYS 3HE not found in molecular structure
%READC-ERR: atom 154 LYS 1HZ not found in molecular structure
%READC-ERR: atom 154 LYS 2HZ not found in molecular structure
%READC-ERR: atom 154 LYS 3HZ not found in molecular structure
%READC-ERR: atom 155 LYS H not found in molecular structure
%READC-ERR: atom 155 LYS 2HB not found in molecular structure
%READC-ERR: atom 155 LYS 3HB not found in molecular structure
%READC-ERR: atom 155 LYS 2HG not found in molecular structure
%READC-ERR: atom 155 LYS 3HG not found in molecular structure
%READC-ERR: atom 155 LYS 2HD not found in molecular structure
%READC-ERR: atom 155 LYS 3HD not found in molecular structure
%READC-ERR: atom 155 LYS 2HE not found in molecular structure
%READC-ERR: atom 155 LYS 3HE not found in molecular structure
%READC-ERR: atom 155 LYS 1HZ not found in molecular structure
%READC-ERR: atom 155 LYS 2HZ not found in molecular structure
%READC-ERR: atom 155 LYS 3HZ not found in molecular structure
%READC-ERR: atom 156 LYS H not found in molecular structure
%READC-ERR: atom 156 LYS 2HB not found in molecular structure
%READC-ERR: atom 156 LYS 3HB not found in molecular structure
%READC-ERR: atom 156 LYS 2HG not found in molecular structure
%READC-ERR: atom 156 LYS 3HG not found in molecular structure
%READC-ERR: atom 156 LYS 2HD not found in molecular structure
%READC-ERR: atom 156 LYS 3HD not found in molecular structure
%READC-ERR: atom 156 LYS 2HE not found in molecular structure
%READC-ERR: atom 156 LYS 3HE not found in molecular structure
%READC-ERR: atom 156 LYS 1HZ not found in molecular structure
%READC-ERR: atom 156 LYS 2HZ not found in molecular structure
%READC-ERR: atom 156 LYS 3HZ not found in molecular structure
%READC-ERR: atom 157 PRO 2HB not found in molecular structure
%READC-ERR: atom 157 PRO 3HB not found in molecular structure
%READC-ERR: atom 157 PRO 2HG not found in molecular structure
%READC-ERR: atom 157 PRO 3HG not found in molecular structure
%READC-ERR: atom 157 PRO 2HD not found in molecular structure
%READC-ERR: atom 157 PRO 3HD not found in molecular structure
%READC-ERR: atom 158 GLN H not found in molecular structure
%READC-ERR: atom 158 GLN 2HB not found in molecular structure
%READC-ERR: atom 158 GLN 3HB not found in molecular structure
%READC-ERR: atom 158 GLN 2HG not found in molecular structure
%READC-ERR: atom 158 GLN 3HG not found in molecular structure
%READC-ERR: atom 158 GLN 1HE2 not found in molecular structure
%READC-ERR: atom 158 GLN 2HE2 not found in molecular structure
%READC-ERR: atom 159 GLY H not found in molecular structure
%READC-ERR: atom 159 GLY 2HA not found in molecular structure
%READC-ERR: atom 159 GLY 3HA not found in molecular structure
%READC-ERR: atom 160 GLN H not found in molecular structure
%READC-ERR: atom 160 GLN 2HB not found in molecular structure
%READC-ERR: atom 160 GLN 3HB not found in molecular structure
%READC-ERR: atom 160 GLN 2HG not found in molecular structure
%READC-ERR: atom 160 GLN 3HG not found in molecular structure
%READC-ERR: atom 160 GLN 1HE2 not found in molecular structure
%READC-ERR: atom 160 GLN 2HE2 not found in molecular structure
%READC-ERR: atom 161 GLY H not found in molecular structure
%READC-ERR: atom 161 GLY 2HA not found in molecular structure
%READC-ERR: atom 161 GLY 3HA not found in molecular structure
%READC-ERR: atom 162 ASN H not found in molecular structure
%READC-ERR: atom 162 ASN 2HB not found in molecular structure
%READC-ERR: atom 162 ASN 3HB not found in molecular structure
%READC-ERR: atom 162 ASN 1HD2 not found in molecular structure
%READC-ERR: atom 162 ASN 2HD2 not found in molecular structure
%READC-ERR: atom 163 ASP H not found in molecular structure
%READC-ERR: atom 163 ASP 2HB not found in molecular structure
%READC-ERR: atom 163 ASP 3HB not found in molecular structure
%READC-ERR: atom 164 ASP H not found in molecular structure
%READC-ERR: atom 164 ASP 2HB not found in molecular structure
%READC-ERR: atom 164 ASP 3HB not found in molecular structure
%READC-ERR: atom 165 ILE H not found in molecular structure
%READC-ERR: atom 165 ILE 1HG2 not found in molecular structure
%READC-ERR: atom 165 ILE 2HG2 not found in molecular structure
%READC-ERR: atom 165 ILE 3HG2 not found in molecular structure
%READC-ERR: atom 165 ILE 2HG1 not found in molecular structure
%READC-ERR: atom 165 ILE 3HG1 not found in molecular structure
%READC-ERR: atom 165 ILE 1HD1 not found in molecular structure
%READC-ERR: atom 165 ILE 2HD1 not found in molecular structure
%READC-ERR: atom 165 ILE 3HD1 not found in molecular structure
%READC-ERR: atom 166 SER H not found in molecular structure
%READC-ERR: atom 166 SER 2HB not found in molecular structure
%READC-ERR: atom 166 SER 3HB not found in molecular structure
%READC-ERR: atom 167 HIS H not found in molecular structure
%READC-ERR: atom 167 HIS 2HB not found in molecular structure
%READC-ERR: atom 167 HIS 3HB not found in molecular structure
%READC-ERR: atom 168 VAL H not found in molecular structure
%READC-ERR: atom 168 VAL 1HG1 not found in molecular structure
%READC-ERR: atom 168 VAL 2HG1 not found in molecular structure
%READC-ERR: atom 168 VAL 3HG1 not found in molecular structure
%READC-ERR: atom 168 VAL 1HG2 not found in molecular structure
%READC-ERR: atom 168 VAL 2HG2 not found in molecular structure
%READC-ERR: atom 168 VAL 3HG2 not found in molecular structure
%READC-ERR: atom 169 LEU H not found in molecular structure
%READC-ERR: atom 169 LEU 2HB not found in molecular structure
%READC-ERR: atom 169 LEU 3HB not found in molecular structure
%READC-ERR: atom 169 LEU 1HD1 not found in molecular structure
%READC-ERR: atom 169 LEU 2HD1 not found in molecular structure
%READC-ERR: atom 169 LEU 3HD1 not found in molecular structure
%READC-ERR: atom 169 LEU 1HD2 not found in molecular structure
%READC-ERR: atom 169 LEU 2HD2 not found in molecular structure
%READC-ERR: atom 169 LEU 3HD2 not found in molecular structure
%READC-ERR: atom 170 ARG H not found in molecular structure
%READC-ERR: atom 170 ARG 2HB not found in molecular structure
%READC-ERR: atom 170 ARG 3HB not found in molecular structure
%READC-ERR: atom 170 ARG 2HG not found in molecular structure
%READC-ERR: atom 170 ARG 3HG not found in molecular structure
%READC-ERR: atom 170 ARG 2HD not found in molecular structure
%READC-ERR: atom 170 ARG 3HD not found in molecular structure
%READC-ERR: atom 170 ARG 1HH1 not found in molecular structure
%READC-ERR: atom 170 ARG 2HH1 not found in molecular structure
%READC-ERR: atom 170 ARG 1HH2 not found in molecular structure
%READC-ERR: atom 170 ARG 2HH2 not found in molecular structure
%READC-ERR: atom 171 GLU H not found in molecular structure
%READC-ERR: atom 171 GLU 2HB not found in molecular structure
%READC-ERR: atom 171 GLU 3HB not found in molecular structure
%READC-ERR: atom 171 GLU 2HG not found in molecular structure
%READC-ERR: atom 171 GLU 3HG not found in molecular structure
%READC-ERR: atom 172 ASP H not found in molecular structure
%READC-ERR: atom 172 ASP 2HB not found in molecular structure
%READC-ERR: atom 172 ASP 3HB not found in molecular structure
%READC-ERR: atom 173 GLN H not found in molecular structure
%READC-ERR: atom 173 GLN 2HB not found in molecular structure
%READC-ERR: atom 173 GLN 3HB not found in molecular structure
%READC-ERR: atom 173 GLN 2HG not found in molecular structure
%READC-ERR: atom 173 GLN 3HG not found in molecular structure
%READC-ERR: atom 173 GLN 1HE2 not found in molecular structure
%READC-ERR: atom 173 GLN 2HE2 not found in molecular structure
%READC-ERR: atom 173 GLN O not found in molecular structure
COOR>END
CNSsolve>parameter @TOPPAR:parallhdg5.3.pro end
PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations
PARRDR>! and standard topology.
PARRDR>
PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01
PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00
PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01
PARRDR>remark Geometric energy function parameters for distance geometry and
PARRDR>remark simulated annealing.
PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg
PARRDR>remark Modifications: Mark A. Williams, UCL London
PARRDR>
PARRDR>set echo off message off end
SHOW: sum over selected elements = 2.000000
CNSsolve>
CNSsolve> if ( $log_level = verbose ) then
CNSsolve> set message=normal echo=on end
CNSsolve> else
CNSsolve> set message=off echo=off end
CNSsolve> end if
CNSsolve>
CNSsolve>
CNSsolve> identity (store1) (none)
SELRPN: 0 atoms have been selected out of 2794
CNSsolve>
CNSsolve> identity (store1) (&atom_build)
SELRPN: 1047 atoms have been selected out of 2794
CNSsolve> identity (store1) (store1 or hydrogen)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> show sum(1) (store1)
SELRPN: 1383 atoms have been selected out of 2794
SHOW: sum over selected elements = 1383.000000
CNSsolve> evaluate ($tobuild=$result)
EVALUATE: symbol $TOBUILD set to 1383.00 (real)
CNSsolve>
CNSsolve> !evaluate ($tobuild=0)
CNSsolve>
CNSsolve> if ( $tobuild > 0 ) then
NEXTCD: condition evaluated as true
CNSsolve>
CNSsolve> fix selection=(not(store1)) end
SELRPN: 1411 atoms have been selected out of 2794
CNSsolve>
CNSsolve> show sum(1) (store1)
SELRPN: 1383 atoms have been selected out of 2794
SHOW: sum over selected elements = 1383.000000
CNSsolve> evaluate ($moving=$result)
EVALUATE: symbol $MOVING set to 1383.00 (real)
CNSsolve>
CNSsolve> if ( $moving > 0 ) then
NEXTCD: condition evaluated as true
CNSsolve> for $id in id (tag and byres(store1)) loop avco
SELRPN: 173 atoms have been selected out of 2794
FOR ID LOOP: symbol ID set to 1.00000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 15.196500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.1965 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 16.336750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 16.3368 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -2.772500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.77250 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 10.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 18.141857
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.1419 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 12.154786
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 12.1548 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -3.109000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.10900 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 28.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 18.620500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.6205 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 16.791286
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 16.7913 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -7.413714
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.41371 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 46.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 21.667071
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.6671 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 12.421500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 12.4215 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -8.475714
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.47571 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 64.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 26.208714
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.2087 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 15.428429
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 15.4284 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -9.068286
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.06829 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 82.0000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 25.274571
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.2746 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 10.223857
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 10.2239 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -11.090000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.0900 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 100.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 28.871786
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 28.8718 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 10.925071
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 10.9251 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -16.046500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.0465 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 118.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 27.832300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.8323 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 5.891000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 5.89100 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -15.398400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.3984 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 137.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 26.418800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.4188 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 6.390800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.39080 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.232400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.2324 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 152.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 28.661125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 28.6611 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 5.003875
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 5.00387 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -23.742875
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.7429 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 163.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 29.812875
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 29.8129 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 8.245250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 8.24525 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -26.631375
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.6314 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 174.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 32.195500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 32.1955 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 4.832125
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.83213 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -28.102625
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.1026 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 185.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 28.298556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 28.2986 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 2.741778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.74178 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -29.403000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -29.4030 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 197.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 31.169375
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 31.1694 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -0.081000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.810000E-01 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -27.936125
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.9361 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 208.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 29.698700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 29.6987 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.714800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.71480 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -27.673900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.6739 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 227.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 30.495300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 30.4953 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -2.451200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.45120 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -23.396300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.3963 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 244.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 28.589600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 28.5896 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -5.528700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.52870 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -20.329700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.3297 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 263.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 24.663429
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.6634 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -5.773000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.77300 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -23.386643
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.3866 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 281.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 21.727778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.7278 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -3.912000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.91200 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -18.999333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.9993 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 295.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 17.853222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.8532 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -6.978222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.97822 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -19.264000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.2640 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 311.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 12.844941
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.8449 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -5.056353
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.05635 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -15.565471
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.5655 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 331.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 13.327889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.3279 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -9.444778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.44478 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -15.370444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.3704 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 347.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = 8.814556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 8.81456 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -10.995722
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.9957 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -16.435389
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.4354 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 368.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 10.321250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.3213 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -13.577250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.5773 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -13.381250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.3813 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 375.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 10.497875
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.4979 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -15.576250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.5763 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -16.326125
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.3261 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 386.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 14.461000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.4610 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -15.810647
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.8106 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -17.224176
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.2242 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 406.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 13.876400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.8764 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.458100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.4581 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.372000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.3720 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 423.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 16.519556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.5196 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -16.278333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.2783 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -8.802333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.80233 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 435.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 20.017000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.0170 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -16.110375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.1104 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -9.812750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.81275 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 449.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 19.563222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.5632 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -20.712889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.7129 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -9.210444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.21044 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 461.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 17.181889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.1819 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -20.162444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.1624 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -13.095444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.0954 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 477.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 20.283100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.2831 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -17.394400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.3944 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -14.713600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.7136 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 496.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 23.777000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.7770 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -20.050778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.0508 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -13.089333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.0893 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 510.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 21.011667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.0117 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -23.593556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -23.5936 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -15.209444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.2094 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 526.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 19.585889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.5859 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -20.419556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.4196 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -18.917889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.9179 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 543.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 23.580700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.5807 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -19.562100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.5621 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.938500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.9385 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 562.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 27.028000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.0280 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -21.500889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.5009 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -16.901778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.9018 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 574.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 27.869154
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.8692 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -18.131077
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.1311 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -13.407308
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.4073 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 598.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 24.380500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.3805 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -15.188900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.1889 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.723900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.7239 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 612.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 24.537125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.5371 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -11.436000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.4360 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -14.177250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.1773 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 626.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 25.813500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.8135 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.777100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.77710 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.616200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.6162 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 641.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 20.898100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.8981 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -8.462700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.46270 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.046100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.0461 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 660.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 20.173778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.1738 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -3.808667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.80867 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -9.784444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.78444 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 676.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 16.615500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.6155 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -2.922625
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.92263 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -7.672750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.67275 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 687.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 14.804167
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.8042 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -1.058167
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.05817 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -11.002000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.0020 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 697.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 11.395300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.3953 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 0.902000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.902000 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.532700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.5327 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 711.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 9.750900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.75090 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.228100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.228100 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.456400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.4564 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 730.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 8.471750
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 8.47175 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 3.376625
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 3.37663 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -16.092000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.0920 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 744.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 5.182000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 5.18200 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 2.548250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.54825 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -18.728000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.7280 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 751.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 6.079765
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 6.07976 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -0.682529
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.682529 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -20.069647
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.0696 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 771.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 1.302400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 1.30240 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -2.896900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.89690 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -17.073400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.0734 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 788.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 3.675846
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 3.67585 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -8.323769
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.32377 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -13.480385
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.4804 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 812.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -1.645059
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -1.64506 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -7.549647
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.54965 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -16.501647
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.5016 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 832.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -1.989846
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -1.98985 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -13.075769
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.0758 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -12.803308
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.8033 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 856.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.419800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -3.41980 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.248300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.2483 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -15.635100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.6351 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 875.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.992700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -3.99270 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -19.460300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.4603 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.015100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.0151 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 897.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -4.442000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.44200 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -21.006750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.0068 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -16.655500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.6555 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 904.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -3.966231
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -3.96623 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -20.780231
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.7802 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -22.065385
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.0654 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 928.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.360600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -0.360600 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -17.388900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.3889 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -20.093100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.0931 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 947.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = 3.390222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 3.39022 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -18.949722
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.9497 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -19.393833
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.3938 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 968.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 3.234125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 3.23413 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -13.806250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.8063 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -16.071250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.0713 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 982.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 3.447750
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 3.44775 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -10.678875
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.6789 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -19.207250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.2073 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 993.000 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 5.433600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 5.43360 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.131400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.13140 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -19.131600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.1316 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1012.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 2.339222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.33922 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -4.685556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.68556 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -21.245778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.2458 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1028.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 2.778125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.77813 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -1.208625
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.20863 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -22.429625
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.4296 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1042.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 0.524125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 0.524125 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 1.492375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.49238 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -19.228750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.2288 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1053.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -1.670200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -1.67020 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 5.497400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 5.49740 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.044200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.0442 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1068.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.777900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -0.777900 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 6.813300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.81330 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.502300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.5023 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1090.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 2.320750
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.32075 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 2.657250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.65725 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -15.550750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.5508 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1097.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 4.575300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 4.57530 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 1.790900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.79090 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.151300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.1513 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1112.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 6.894333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 6.89433 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -2.355222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.35522 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -13.711222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.7112 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1128.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 8.268000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 8.26800 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -1.456643
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.45664 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -9.228286
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.22829 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1146.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 11.901000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.9010 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -5.372750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.37275 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -10.326500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.3265 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1153.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 14.952100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.9521 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.972800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.97280 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.907200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.90720 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1175.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 17.967778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.9678 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -4.945333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.94533 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -13.734444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.7344 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1191.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 19.764400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.7644 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -8.579700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.57970 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -15.067500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.0675 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1210.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 23.804333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.8043 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -5.022444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.02244 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -14.880444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.8804 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1227.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 26.930250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.9303 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -7.609750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.60975 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -17.116250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.1163 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1234.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 25.121111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 25.1211 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -9.555222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.55522 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -19.443778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.4438 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1250.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 28.061700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 28.0617 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.640800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.6408 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.860700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.8607 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1264.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 27.554625
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.5546 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -10.199000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.1990 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -25.845625
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.8456 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1275.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 26.807889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.8079 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -14.629889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.6299 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -26.376778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.3768 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1287.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 24.662500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.6625 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -14.243500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.2435 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.628000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.6280 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1302.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 21.717000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.7170 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.310900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.3109 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -24.867800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.8678 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1321.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 21.751400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.7514 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -13.217000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.2170 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -28.801600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.8016 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1336.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 20.546667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.5467 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -16.592556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.5926 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -24.313667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.3137 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1350.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 18.581000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.5810 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -14.036100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.0361 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -22.228100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.2281 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1369.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 15.787444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.7874 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -12.445000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.4450 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -26.827778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.8278 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1381.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 16.031500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.0315 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -16.387333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.3873 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -27.699000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.6990 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1391.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 15.167000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.1670 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -18.442333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.4423 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -24.317222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.3172 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1407.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 11.522800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.5228 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -15.333100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.3331 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -22.994000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.9940 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1422.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 11.350500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.3505 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -15.490250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.4903 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -27.842000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.8420 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1429.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 10.294444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.2944 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -19.049333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.0493 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -28.297778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.2978 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1443.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 6.016900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 6.01690 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -17.341000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.3410 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -26.406700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.4067 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1458.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = 7.513278
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 7.51328 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -13.592444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.5924 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -23.812167
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.8122 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1479.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 10.029200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.0292 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.109300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.10930 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -28.925500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.9255 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1494.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 15.151154
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.1512 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -7.354308
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.35431 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -28.121385
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.1214 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1518.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 11.637444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.6374 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -3.892667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.89267 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -26.829667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.8297 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1534.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 14.143800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.1438 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.295100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.295100 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -26.514800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.5148 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1548.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 12.586889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.5869 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -0.009889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.988889E-02 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -22.159778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.1598 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1564.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 13.137000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.1370 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 2.358250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.35825 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -19.278500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.2785 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1571.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 14.874800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.8748 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 1.404900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.40490 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -15.872400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.8724 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1590.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 14.739889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.7399 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 4.216667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.21667 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -12.592889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.5929 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1606.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 19.906385
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.9064 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 2.272154
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.27215 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -10.154077
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.1541 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1630.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 14.775000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.7750 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 2.242300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.24230 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.780000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.78000 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1645.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 19.756111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.7561 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 1.849556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.84956 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -4.938444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.93844 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1657.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 20.545111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.5451 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 6.468667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.46867 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -6.697556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.69756 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1671.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 16.678375
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.6784 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 7.494000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 7.49400 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -8.057625
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.05763 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1682.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 20.057100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 20.0571 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 6.122700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.12270 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.657400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.6574 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1697.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 18.500700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.5007 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 8.401400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 8.40140 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -15.658900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.6589 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1719.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 19.377000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.3770 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 3.106778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 3.10678 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -16.733556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.7336 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1736.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 18.432167
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.4322 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 1.950333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.95033 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -20.338167
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.3382 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1746.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 17.347556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.3476 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -1.760556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.76056 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -20.032333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.0323 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1762.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 16.889600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.8896 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.372500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.37250 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -23.762400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.7624 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1784.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 12.165600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.1656 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -5.898900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.89890 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.269400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.2694 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1798.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = 12.595667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.5957 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -10.158389
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.1584 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -22.643333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.6433 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1819.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 6.629778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 6.62978 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -6.631222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.63122 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -24.394444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.3944 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1836.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = 2.549190
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.54919 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -11.810048
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.8100 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -24.606714
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.6067 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1860.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 4.012000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 4.01200 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.145400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.14540 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -29.158700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -29.1587 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1879.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -0.379556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -0.379556 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -9.558333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.55833 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -28.151222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.1512 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1893.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.058100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -0.581000E-01 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.182200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.18220 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -25.651800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.6518 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1915.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -4.671500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.67150 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -8.607333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.60733 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -26.006000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.0060 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1925.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -4.643111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.64311 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -12.541222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.5412 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -26.031333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.0313 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1937.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -7.864500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -7.86450 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -14.208875
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.2089 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -24.102375
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.1024 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1951.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -4.966222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.96622 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -16.420000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.4200 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -22.753889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.7539 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1963.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -3.631111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -3.63111 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -12.715889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.7159 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -20.060778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.0608 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 1980.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -9.144412
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -9.14441 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -11.031118
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.0311 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -17.176941
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.1769 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2000.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -4.545500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.54550 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -10.484000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.4840 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -14.359250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.3593 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2007.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.947300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -3.94730 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.732000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.73200 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.094000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.0940 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2022.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = 3.097429
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 3.09743 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -9.710381
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.71038 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -8.882667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.88267 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2046.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -0.495111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -0.495111 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -9.241111
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.24111 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -5.140667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -5.14067 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2060.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 3.048000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 3.04800 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -3.914176
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.91418 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -7.628471
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.62847 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2080.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.104900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -0.104900 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.983500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.98350 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.392200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.3922 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2095.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.416100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.41610 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -5.944500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.94450 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.065600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.06560 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2110.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -2.043810
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -2.04381 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = 0.008667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.866667E-02 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -2.864286
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.86429 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2134.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -2.823300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -2.82330 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 0.634000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.634000 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.678100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.67810 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2156.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -7.953000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -7.95300 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -2.477462
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.47746 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -6.890385
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.89038 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2180.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.372000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -6.37200 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.917000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.917000 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.689100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.68910 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2199.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -3.805214
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -3.80521 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 5.040071
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 5.04007 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -3.992857
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.99286 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2217.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.946700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -6.94670 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 4.752100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.75210 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.095700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.09570 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2239.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.232100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -11.2321 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 2.531200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.53120 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -5.853800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -5.85380 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2261.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.141600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -9.14160 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 8.041500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 8.04150 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -2.991500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.99150 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2283.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -7.651765
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -7.65176 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 9.539235
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 9.53924 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -6.604235
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.60424 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2303.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.405100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -12.4051 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 6.061000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.06100 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.107900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.10790 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2322.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -15.508800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -15.5088 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 6.901600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.90160 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.992200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.99220 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2337.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -14.862200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -14.8622 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 11.408400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 11.4084 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.669000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.66900 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2351.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -14.502941
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -14.5029 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 10.445706
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 10.4457 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -13.224118
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.2241 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2371.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -17.835700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -17.8357 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 5.438800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 5.43880 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.158900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.15890 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2393.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -20.937700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -20.9377 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 10.292000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 10.2920 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.967800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.96780 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2415.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -19.446000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -19.4460 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 11.430800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 11.4308 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -13.069200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.0692 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2434.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -20.987333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -20.9873 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 6.847333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.84733 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -15.043778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.0438 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2451.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -23.792700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -23.7927 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 6.057800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.05780 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.840600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.8406 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2466.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -26.116750
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -26.1168 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 10.603375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 10.6034 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -12.949875
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.9499 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2477.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -24.853900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -24.8539 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 9.954000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 9.95400 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -17.049900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.0499 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2499.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -25.606100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -25.6061 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 4.215600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.21560 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.584100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.5841 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2521.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -28.903800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -28.9038 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 3.807800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 3.80780 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.753300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.7533 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2543.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -27.526875
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -27.5269 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 4.707750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.70775 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -8.776375
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.77638 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 7 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2557.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -24.353300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -24.3533 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 2.463400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.46340 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -5.462600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -5.46260 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2574.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -25.219750
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -25.2198 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 0.724000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.724000 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -2.944000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.94400 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2581.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -25.143000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -25.1430 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -1.251500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.25150 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.079300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.793000E-01 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2598.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -22.871500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -22.8715 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -4.281250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.28125 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 1.269500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 1.26950 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 3 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2605.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -22.727333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -22.7273 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -6.928444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.92844 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 3.978222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 3.97822 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2619.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -19.486000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -19.4860 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -7.494667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.49467 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 6.939778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 6.93978 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2631.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -19.993778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -19.9938 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -11.163556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.1636 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 9.054333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 9.05433 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2643.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.638500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -18.6385 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.944500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.9445 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 13.336700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 13.3367 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2662.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -17.258250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -17.2583 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -14.643000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.6430 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 15.183750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 15.1838 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 5 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2673.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -15.971071
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -15.9711 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -12.981143
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.9811 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 18.792071
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 18.7921 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 8 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2691.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -14.875556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -14.8756 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -17.781333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.7813 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 21.361222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 21.3612 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 9 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2707.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.355900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -18.3559 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.483200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.4832 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 24.830200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 24.8302 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 11 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2726.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -16.328923
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -16.3289 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -22.904538
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -22.9045 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 26.587077
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 26.5871 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 13 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2750.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -19.423200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -19.4232 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -20.655800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.6558 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 30.896100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 30.8961 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 6 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2765.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -18.321222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -18.3212 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -24.571556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -24.5716 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 33.093889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 33.0939 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 4 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
FOR ID LOOP: symbol ID set to 2777.00 (real)
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -21.458778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -21.4588 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -25.090667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -25.0907 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 37.659111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 37.6591 (real)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
SELRPN: 10 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end loop avco
CNSsolve> for $id in id (tag and byres(store1)) loop avco
CNSsolve>
CNSsolve> show ave(x) (byres(id $id) and known)
CNSsolve> evaluate ($ave_x=$result)
CNSsolve> show ave(y) (byres(id $id) and known)
CNSsolve> evaluate ($ave_y=$result)
CNSsolve> show ave(z) (byres(id $id) and known)
CNSsolve> evaluate ($ave_z=$result)
CNSsolve>
CNSsolve> do (x=$ave_x) (byres(id $id) and store1)
CNSsolve> do (y=$ave_y) (byres(id $id) and store1)
CNSsolve> do (z=$ave_z) (byres(id $id) and store1)
CNSsolve>
CNSsolve> end loop avco
CNSsolve>
CNSsolve> do (x=x+random(2.0)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (y=y+random(2.0)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (z=z+random(2.0)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> {- start parameter for the side chain building -}
CNSsolve> parameter
PARRDR> nbonds
NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1.
NBDSET> rexp=2 irexp=2 inhibit=0.25
NBDSET> end
PARRDR> end
CNSsolve>
CNSsolve> {- Friction coefficient, in 1/ps. -}
CNSsolve> do (fbeta=100) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> evaluate ($bath=300.0)
EVALUATE: symbol $BATH set to 300.000 (real)
CNSsolve> evaluate ($nstep=500)
EVALUATE: symbol $NSTEP set to 500.000 (real)
CNSsolve> evaluate ($timestep=0.0005)
EVALUATE: symbol $TIMESTEP set to 0.500000E-03 (real)
CNSsolve>
CNSsolve> do (refy=mass) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> do (mass=20) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> igroup interaction
SELRPN> (store1) (store1 or known)
SELRPN: 1383 atoms have been selected out of 2794
SELRPN: 2794 atoms have been selected out of 2794
IGROup> end
CNSsolve>
CNSsolve> {- turn on initial energy terms -}
CNSsolve> flags exclude * include bond angle vdw end
CNSsolve>
CNSsolve> minimize powell nstep=50 nprint=10 end
POWELL: number of degrees of freedom= 4149
NBONDS: generating intra-molecular exclusion list with mode=-2
MAKINB: mode -2 found 1383 exclusions and 0 interactions(1-4)
%atoms " -7 -HIS -HN " and " -7 -HIS -HB1 " only 0.09 A apart
%atoms " -31 -VAL -HN " and " -31 -VAL -HG23" only 0.08 A apart
%atoms " -54 -ARG -HA " and " -54 -ARG -HH22" only 0.07 A apart
%atoms " -59 -LEU -HN " and " -59 -LEU -HB2 " only 0.03 A apart
%atoms " -62 -CYS -HN " and " -62 -CYS -HB1 " only 0.07 A apart
%atoms " -68 -LYS -HN " and " -68 -LYS -HZ2 " only 0.06 A apart
%atoms " -74 -LYS -HE1 " and " -74 -LYS -HZ3 " only 0.10 A apart
%atoms " -136 -LYS -HB2 " and " -136 -LYS -HD1 " only 0.06 A apart
%atoms " -143 -PHE -HE1 " and " -143 -PHE -HZ " only 0.05 A apart
%atoms " -144 -ILE -HB " and " -144 -ILE -HG22" only 0.07 A apart
%atoms " -148 -LYS -HE1 " and " -148 -LYS -HE2 " only 0.07 A apart
%atoms " -159 -GLY -HN " and " -159 -GLY -HA2 " only 0.05 A apart
%atoms " -168 -VAL -HG11" and " -168 -VAL -HG23" only 0.03 A apart
NBONDS: found 165998 intra-atom interactions
NBONDS: found 13 nonbonded violations
%atoms " -8 -LEU -HN " and " -8 -LEU -HD12" only 0.08 A apart
%atoms " -52 -ARG -HN " and " -52 -ARG -HB1 " only 0.03 A apart
%atoms " -124 -PRO -HB1 " and " -124 -PRO -HD2 " only 0.07 A apart
%atoms " -144 -ILE -HN " and " -144 -ILE -HG12" only 0.08 A apart
NBONDS: found 165371 intra-atom interactions
NBONDS: found 4 nonbonded violations
NBONDS: found 154523 intra-atom interactions
NBONDS: found 158915 intra-atom interactions
NBONDS: found 153501 intra-atom interactions
%atoms " -43 -VAL -HB " and " -43 -VAL -HG11" only 0.02 A apart
NBONDS: found 154922 intra-atom interactions
NBONDS: found 1 nonbonded violations
NBONDS: found 155025 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0005 -----------------------
| Etotal =728949.597 grad(E)=590.310 E(BOND)=119191.070 E(ANGL)=344866.665 |
| E(VDW )=264891.862 |
-------------------------------------------------------------------------------
NBONDS: found 155794 intra-atom interactions
NBONDS: found 155755 intra-atom interactions
NBONDS: found 155465 intra-atom interactions
NBONDS: found 155600 intra-atom interactions
NBONDS: found 155496 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0006 -----------------------
| Etotal =262528.041 grad(E)=351.368 E(BOND)=49355.001 E(ANGL)=91789.870 |
| E(VDW )=121383.170 |
-------------------------------------------------------------------------------
NBONDS: found 155761 intra-atom interactions
NBONDS: found 155817 intra-atom interactions
--------------- cycle= 30 ------ stepsize= 0.0005 -----------------------
| Etotal =209959.052 grad(E)=309.580 E(BOND)=34976.151 E(ANGL)=62900.139 |
| E(VDW )=112082.762 |
-------------------------------------------------------------------------------
NBONDS: found 155871 intra-atom interactions
NBONDS: found 155826 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0005 -----------------------
| Etotal =202746.697 grad(E)=304.528 E(BOND)=34148.613 E(ANGL)=58893.663 |
| E(VDW )=109704.421 |
-------------------------------------------------------------------------------
--------------- cycle= 50 ------ stepsize= 0.0009 -----------------------
| Etotal =202416.479 grad(E)=304.593 E(BOND)=34478.516 E(ANGL)=58867.270 |
| E(VDW )=109070.693 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
CNSsolve>
CNSsolve> do (vx=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (vy=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (vz=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> flags exclude vdw include impr end
CNSsolve>
CNSsolve> dynamics cartesian
Cartesian Dynamics> nstep=50
Cartesian Dynamics> timestep=$timestep
Cartesian Dynamics> tcoupling=true temperature=$bath
DCART: temperature coupling (TCOUpling) enabled
Cartesian Dynamics> nprint=$nstep
Cartesian Dynamics> cmremove=false
Cartesian Dynamics> end
-------------------------- Cartesian dynamics start ---------------------------
| E(kin)+E(total)=835657.665 E(kin)=1260.215 temperature=305.697 |
| Etotal =834397.450 grad(E)=565.875 E(BOND)=34478.516 E(ANGL)=58867.270 |
| E(IMPR)=741051.664 |
-------------------------------------------------------------------------------
-------------------- final step= 50 at 0.02500 ps ---------------------
| E(kin)+E(total)=541326.071 E(kin)=85980.675 temperature=20856.806 |
| Etotal =455345.396 grad(E)=339.977 E(BOND)=57057.122 E(ANGL)=174926.603 |
| E(IMPR)=223361.671 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.68077 -5.06795 -13.27338
velocity [A/ps] : -0.82172 0.21987 0.91725
ang. mom. [amu A/ps] :-306551.34682 90227.66345-205157.33768
kin. ener. [Kcal/mol] : 51.72773
CNSsolve>
CNSsolve> flags include vdw end
CNSsolve>
CNSsolve> minimize powell nstep=50 nprint=10 end
POWELL: number of degrees of freedom= 4149
NBONDS: found 155019 intra-atom interactions
NBONDS: found 154768 intra-atom interactions
NBONDS: found 155170 intra-atom interactions
NBONDS: found 155501 intra-atom interactions
NBONDS: found 155354 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0003 -----------------------
| Etotal =452427.496 grad(E)=354.527 E(BOND)=48821.081 E(ANGL)=114869.881 |
| E(IMPR)=212945.083 E(VDW )=75791.450 |
-------------------------------------------------------------------------------
NBONDS: found 155654 intra-atom interactions
NBONDS: found 155668 intra-atom interactions
NBONDS: found 155578 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0000 -----------------------
| Etotal =287257.152 grad(E)=268.966 E(BOND)=37297.018 E(ANGL)=58078.649 |
| E(IMPR)=117828.352 E(VDW )=74053.133 |
-------------------------------------------------------------------------------
NBONDS: found 155522 intra-atom interactions
NBONDS: found 155532 intra-atom interactions
NBONDS: found 155581 intra-atom interactions
--------------- cycle= 30 ------ stepsize= -0.0001 -----------------------
| Etotal =223411.065 grad(E)=251.062 E(BOND)=32316.176 E(ANGL)=35776.961 |
| E(IMPR)=85617.197 E(VDW )=69700.730 |
-------------------------------------------------------------------------------
NBONDS: found 155581 intra-atom interactions
NBONDS: found 155580 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0001 -----------------------
| Etotal =191958.279 grad(E)=249.512 E(BOND)=31158.341 E(ANGL)=27552.608 |
| E(IMPR)=65754.665 E(VDW )=67492.666 |
-------------------------------------------------------------------------------
NBONDS: found 155618 intra-atom interactions
NBONDS: found 155609 intra-atom interactions
NBONDS: found 155650 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0002 -----------------------
| Etotal =177744.137 grad(E)=245.432 E(BOND)=30913.849 E(ANGL)=23808.325 |
| E(IMPR)=57148.302 E(VDW )=65873.660 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
CNSsolve>
CNSsolve> do (vx=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (vy=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (vz=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> dynamics cartesian
Cartesian Dynamics> nstep=50
Cartesian Dynamics> timestep=$timestep
Cartesian Dynamics> tcoupling=true temperature=$bath
DCART: temperature coupling (TCOUpling) enabled
Cartesian Dynamics> nprint=$nstep
Cartesian Dynamics> cmremove=false
Cartesian Dynamics> end
-------------------------- Cartesian dynamics start ---------------------------
| E(kin)+E(total)=178957.542 E(kin)=1213.406 temperature=294.342 |
| Etotal =177744.137 grad(E)=245.432 E(BOND)=30913.849 E(ANGL)=23808.325 |
| E(IMPR)=57148.302 E(VDW )=65873.660 |
-------------------------------------------------------------------------------
NBONDS: found 155666 intra-atom interactions
NBONDS: found 155658 intra-atom interactions
-------------------- final step= 50 at 0.02500 ps ---------------------
| E(kin)+E(total)=173722.910 E(kin)=5137.847 temperature=1246.316 |
| Etotal =168585.063 grad(E)=248.500 E(BOND)=31464.013 E(ANGL)=22529.072 |
| E(IMPR)=48954.771 E(VDW )=65637.207 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.68831 -5.05440 -13.26503
velocity [A/ps] : -0.11689 0.08073 0.01739
ang. mom. [amu A/ps] : -12185.39571-128001.76760 -11549.78560
kin. ener. [Kcal/mol] : 0.67706
CNSsolve>
CNSsolve> parameter
PARRDR> nbonds
NBDSET> rcon=2. nbxmod=-3 repel=0.75
NBDSET> end
PARRDR> end
CNSsolve>
CNSsolve> minimize powell nstep=100 nprint=25 end
POWELL: number of degrees of freedom= 4149
NBONDS: generating intra-molecular exclusion list with mode=-3
MAKINB: mode -3 found 4550 exclusions and 0 interactions(1-4)
NBONDS: found 152441 intra-atom interactions
NBONDS: found 153206 intra-atom interactions
NBONDS: found 153085 intra-atom interactions
NBONDS: found 153232 intra-atom interactions
NBONDS: found 153202 intra-atom interactions
--------------- cycle= 25 ------ stepsize= 0.0004 -----------------------
| Etotal =41273.747 grad(E)=42.215 E(BOND)=1650.355 E(ANGL)=11465.448 |
| E(IMPR)=28157.919 E(VDW )=0.025 |
-------------------------------------------------------------------------------
NBONDS: found 153241 intra-atom interactions
NBONDS: found 153266 intra-atom interactions
NBONDS: found 153244 intra-atom interactions
NBONDS: found 153192 intra-atom interactions
NBONDS: found 153192 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0007 -----------------------
| Etotal =24680.780 grad(E)=38.550 E(BOND)=959.209 E(ANGL)=9350.478 |
| E(IMPR)=14362.867 E(VDW )=8.226 |
-------------------------------------------------------------------------------
NBONDS: found 153148 intra-atom interactions
NBONDS: found 153098 intra-atom interactions
NBONDS: found 153191 intra-atom interactions
NBONDS: found 153180 intra-atom interactions
NBONDS: found 153197 intra-atom interactions
--------------- cycle= 75 ------ stepsize= -0.0003 -----------------------
| Etotal =1348.755 grad(E)=27.409 E(BOND)=90.484 E(ANGL)=1217.291 |
| E(IMPR)=38.106 E(VDW )=2.874 |
-------------------------------------------------------------------------------
NBONDS: found 153218 intra-atom interactions
--------------- cycle= 100 ------ stepsize= 0.0011 -----------------------
| Etotal =37.062 grad(E)=2.204 E(BOND)=0.050 E(ANGL)=35.821 |
| E(IMPR)=1.191 E(VDW )=0.000 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
CNSsolve>
CNSsolve> do (vx=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (vy=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (vz=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> dynamics cartesian
Cartesian Dynamics> nstep=$nstep
Cartesian Dynamics> timestep=$timestep
Cartesian Dynamics> tcoupling=true temperature=$bath
DCART: temperature coupling (TCOUpling) enabled
Cartesian Dynamics> nprint=$nstep
Cartesian Dynamics> cmremove=false
Cartesian Dynamics> end
-------------------------- Cartesian dynamics start ---------------------------
| E(kin)+E(total)=1311.193 E(kin)=1274.131 temperature=309.073 |
| Etotal =37.062 grad(E)=2.204 E(BOND)=0.050 E(ANGL)=35.821 |
| E(IMPR)=1.191 E(VDW )=0.000 |
-------------------------------------------------------------------------------
NBONDS: found 153305 intra-atom interactions
NBONDS: found 153320 intra-atom interactions
NBONDS: found 153283 intra-atom interactions
-------------------- final step= 500 at 0.25000 ps ---------------------
| E(kin)+E(total)=2187.392 E(kin)=1381.216 temperature=335.049 |
| Etotal =806.176 grad(E)=28.099 E(BOND)=174.278 E(ANGL)=510.852 |
| E(IMPR)=121.047 E(VDW )=0.000 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.68174 -5.05557 -13.26905
velocity [A/ps] : 0.06846 -0.07041 -0.03432
ang. mom. [amu A/ps] : -4698.77149 -18487.90369 63659.72403
kin. ener. [Kcal/mol] : 0.35772
CNSsolve>
CNSsolve> {- turn on all energy terms -}
CNSsolve> flags include dihe ? end
EFLAGS: the following energy flags are set
EFLAGS: BOND ANGL DIHE IMPR VDW
CNSsolve>
CNSsolve> {- set repel to ~vdw radii -}
CNSsolve> parameter
PARRDR> nbonds
NBDSET> repel=0.89
NBDSET> end
PARRDR> end
CNSsolve>
CNSsolve> minimize powell nstep=500 nprint=50 end
POWELL: number of degrees of freedom= 4149
NBONDS: generating intra-molecular exclusion list with mode=-3
MAKINB: mode -3 found 4550 exclusions and 0 interactions(1-4)
NBONDS: found 153279 intra-atom interactions
NBONDS: found 153260 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0000 -----------------------
| Etotal =137.980 grad(E)=2.863 E(BOND)=0.899 E(ANGL)=38.239 |
| E(DIHE)=57.145 E(IMPR)=1.794 E(VDW )=39.904 |
-------------------------------------------------------------------------------
NBONDS: found 153212 intra-atom interactions
--------------- cycle= 100 ------ stepsize= -0.0001 -----------------------
| Etotal =97.243 grad(E)=2.729 E(BOND)=0.568 E(ANGL)=37.248 |
| E(DIHE)=22.741 E(IMPR)=1.528 E(VDW )=35.157 |
-------------------------------------------------------------------------------
--------------- cycle= 150 ------ stepsize= 0.0000 -----------------------
| Etotal =88.904 grad(E)=2.659 E(BOND)=0.538 E(ANGL)=37.122 |
| E(DIHE)=16.021 E(IMPR)=1.500 E(VDW )=33.723 |
-------------------------------------------------------------------------------
--------------- cycle= 200 ------ stepsize= -0.0002 -----------------------
| Etotal =85.506 grad(E)=2.628 E(BOND)=0.501 E(ANGL)=37.038 |
| E(DIHE)=13.678 E(IMPR)=1.461 E(VDW )=32.827 |
-------------------------------------------------------------------------------
--------------- cycle= 250 ------ stepsize= 0.0005 -----------------------
| Etotal =84.848 grad(E)=2.613 E(BOND)=0.496 E(ANGL)=36.832 |
| E(DIHE)=13.329 E(IMPR)=1.459 E(VDW )=32.732 |
-------------------------------------------------------------------------------
--------------- cycle= 300 ------ stepsize= 0.0002 -----------------------
| Etotal =84.746 grad(E)=2.614 E(BOND)=0.493 E(ANGL)=36.852 |
| E(DIHE)=13.318 E(IMPR)=1.456 E(VDW )=32.628 |
-------------------------------------------------------------------------------
--------------- cycle= 350 ------ stepsize= 0.0002 -----------------------
| Etotal =84.716 grad(E)=2.613 E(BOND)=0.492 E(ANGL)=36.848 |
| E(DIHE)=13.319 E(IMPR)=1.455 E(VDW )=32.601 |
-------------------------------------------------------------------------------
--------------- cycle= 400 ------ stepsize= -0.0001 -----------------------
| Etotal =84.714 grad(E)=2.613 E(BOND)=0.493 E(ANGL)=36.849 |
| E(DIHE)=13.307 E(IMPR)=1.455 E(VDW )=32.610 |
-------------------------------------------------------------------------------
--------------- cycle= 450 ------ stepsize= 0.0003 -----------------------
| Etotal =84.714 grad(E)=2.613 E(BOND)=0.493 E(ANGL)=36.849 |
| E(DIHE)=13.308 E(IMPR)=1.455 E(VDW )=32.609 |
-------------------------------------------------------------------------------
POWELL: Gradient converged. Normal termination
POWELL: Current coordinates set to last minimum
CNSsolve>
CNSsolve> flags exclude * include bond angl impr dihe vdw end
CNSsolve>
CNSsolve> {- return masses to something sensible -}
CNSsolve> do (mass=refy) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> do (vx=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (vy=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve> do (vz=maxwell($bath)) (store1)
SELRPN: 1383 atoms have been selected out of 2794
CNSsolve>
CNSsolve> dynamics cartesian
Cartesian Dynamics> nstep=$nstep
Cartesian Dynamics> timestep=$timestep
Cartesian Dynamics> tcoupling=true temperature=$bath
DCART: temperature coupling (TCOUpling) enabled
Cartesian Dynamics> nprint=$nstep
Cartesian Dynamics> cmremove=false
Cartesian Dynamics> end
-------------------------- Cartesian dynamics start ---------------------------
| E(kin)+E(total)=1351.220 E(kin)=1266.506 temperature=307.223 |
| Etotal =84.714 grad(E)=2.613 E(BOND)=0.493 E(ANGL)=36.850 |
| E(DIHE)=13.308 E(IMPR)=1.455 E(VDW )=32.608 |
-------------------------------------------------------------------------------
NBONDS: found 153186 intra-atom interactions
NBONDS: found 153220 intra-atom interactions
NBONDS: found 153190 intra-atom interactions
NBONDS: found 153205 intra-atom interactions
NBONDS: found 153085 intra-atom interactions
NBONDS: found 153112 intra-atom interactions
NBONDS: found 153176 intra-atom interactions
NBONDS: found 153194 intra-atom interactions
NBONDS: found 153220 intra-atom interactions
NBONDS: found 153189 intra-atom interactions
NBONDS: found 153259 intra-atom interactions
NBONDS: found 153297 intra-atom interactions
NBONDS: found 153268 intra-atom interactions
NBONDS: found 153183 intra-atom interactions
NBONDS: found 153171 intra-atom interactions
NBONDS: found 153168 intra-atom interactions
NBONDS: found 153181 intra-atom interactions
NBONDS: found 153172 intra-atom interactions
NBONDS: found 153135 intra-atom interactions
NBONDS: found 153110 intra-atom interactions
-------------------- final step= 500 at 0.25000 ps ---------------------
| E(kin)+E(total)=2493.677 E(kin)=1416.108 temperature=343.513 |
| Etotal =1077.569 grad(E)=31.976 E(BOND)=191.120 E(ANGL)=697.253 |
| E(DIHE)=50.421 E(IMPR)=92.646 E(VDW )=46.129 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.15245 -5.51886 -12.20463
velocity [A/ps] : 0.00813 -0.61177 -0.22526
ang. mom. [amu A/ps] : -10287.29550 4151.21765 -6228.73448
kin. ener. [Kcal/mol] : 0.72337
CNSsolve>
CNSsolve> {- some final minimisation -}
CNSsolve> minimize powell
POWELL> nstep=500
POWELL> drop=40.0
POWELL> nprint=50
POWELL> end
POWELL: number of degrees of freedom= 4149
--------------- cycle= 50 ------ stepsize= 0.0003 -----------------------
| Etotal =101.538 grad(E)=2.870 E(BOND)=0.897 E(ANGL)=38.487 |
| E(DIHE)=22.973 E(IMPR)=1.761 E(VDW )=37.420 |
-------------------------------------------------------------------------------
NBONDS: found 153174 intra-atom interactions
--------------- cycle= 100 ------ stepsize= 0.0001 -----------------------
| Etotal =89.571 grad(E)=2.647 E(BOND)=0.521 E(ANGL)=37.081 |
| E(DIHE)=16.609 E(IMPR)=1.500 E(VDW )=33.862 |
-------------------------------------------------------------------------------
--------------- cycle= 150 ------ stepsize= 0.0001 -----------------------
| Etotal =83.107 grad(E)=2.627 E(BOND)=0.509 E(ANGL)=36.899 |
| E(DIHE)=11.090 E(IMPR)=1.485 E(VDW )=33.125 |
-------------------------------------------------------------------------------
--------------- cycle= 200 ------ stepsize= 0.0002 -----------------------
| Etotal =80.374 grad(E)=2.622 E(BOND)=0.512 E(ANGL)=36.895 |
| E(DIHE)=8.678 E(IMPR)=1.474 E(VDW )=32.815 |
-------------------------------------------------------------------------------
--------------- cycle= 250 ------ stepsize= -0.0002 -----------------------
| Etotal =79.640 grad(E)=2.614 E(BOND)=0.501 E(ANGL)=36.854 |
| E(DIHE)=8.087 E(IMPR)=1.455 E(VDW )=32.744 |
-------------------------------------------------------------------------------
--------------- cycle= 300 ------ stepsize= -0.0006 -----------------------
| Etotal =79.514 grad(E)=2.613 E(BOND)=0.499 E(ANGL)=36.850 |
| E(DIHE)=7.990 E(IMPR)=1.457 E(VDW )=32.718 |
-------------------------------------------------------------------------------
--------------- cycle= 350 ------ stepsize= -0.0002 -----------------------
| Etotal =79.502 grad(E)=2.613 E(BOND)=0.498 E(ANGL)=36.849 |
| E(DIHE)=8.009 E(IMPR)=1.457 E(VDW )=32.688 |
-------------------------------------------------------------------------------
--------------- cycle= 400 ------ stepsize= 0.0002 -----------------------
| Etotal =79.494 grad(E)=2.612 E(BOND)=0.496 E(ANGL)=36.846 |
| E(DIHE)=8.114 E(IMPR)=1.456 E(VDW )=32.581 |
-------------------------------------------------------------------------------
--------------- cycle= 450 ------ stepsize= 0.0005 -----------------------
| Etotal =79.491 grad(E)=2.611 E(BOND)=0.494 E(ANGL)=36.842 |
| E(DIHE)=8.195 E(IMPR)=1.456 E(VDW )=32.504 |
-------------------------------------------------------------------------------
--------------- cycle= 500 ------ stepsize= 0.0004 -----------------------
| Etotal =79.491 grad(E)=2.611 E(BOND)=0.494 E(ANGL)=36.843 |
| E(DIHE)=8.179 E(IMPR)=1.456 E(VDW )=32.518 |
-------------------------------------------------------------------------------
POWELL: STEP number limit. Normal termination
POWELL: Current coordinates set to last minimum
CNSsolve>
CNSsolve> print thres=0.02 bonds
(atom-i |atom-j ) dist. equil. delta energy const.
Number of violations greater 0.020: 0
RMS deviation= 0.001
CNSsolve> print thres=5. angles
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
Number of violations greater 5.000: 0
RMS deviation= 0.276
CNSsolve>
CNSsolve> end if
CNSsolve>
CNSsolve> fix selection=( none ) end
SELRPN: 0 atoms have been selected out of 2794
CNSsolve>
CNSsolve> end if
CNSsolve>
CNSsolve> set echo=false end
SELRPN: 0 atoms have been selected out of 2794
SHOW: zero atoms selected
NEXTCD: condition evaluated as true
SELRPN: 0 atoms have been selected out of 2794
CNSsolve>
CNSsolve> if (&set_bfactor=true) then
NEXTCD: condition evaluated as false
CNSsolve> do (b=&bfactor) ( all )
CNSsolve> else
CNSsolve> show ave(b) (known and not(store1))
SELRPN: 1411 atoms have been selected out of 2794
SHOW: average of selected elements = 38.398009
CNSsolve> do (b=$result) (store1 and (attr b < 0.01))
SELRPN: 1047 atoms have been selected out of 2794
CNSsolve> end if
CNSsolve>
CNSsolve> if (&set_occupancy=true) then
NEXTCD: condition evaluated as false
CNSsolve> do (q=&occupancy) ( all )
CNSsolve> end if
CNSsolve>
CNSsolve> set echo=false end
SELRPN: 1383 atoms have been selected out of 2794
SHOW: sum over selected elements = 1383.000000
NEXTCD: condition evaluated as false
CNSsolve>
CNSsolve> set remarks=reset end
CNSsolve>
CNSsolve> buffer message
BUFFER> to=remarks
BUFFER> dump
BUFFER> end
CNSsolve>
CNSsolve> write coordinates output=&coordinate_outfile end
ASSFIL: file 1xxx_19_cns.pdb opened.
CNSsolve>
CNSsolve>stop
HEAP: maximum use = 1653264 current use = 0 bytes
HEAP: maximum overhead = 920 current overhead = 64 bytes
============================================================
Maximum dynamic memory allocation: 1653264 bytes
Maximum dynamic memory overhead: 920 bytes
Program started at: 10:55:02 on 4-Feb-06
Program stopped at: 10:55:47 on 4-Feb-06
CPU time used: 44.8400 seconds
============================================================