============================================================
| |
| 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: 10:59:25 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_5.pdb";
DEFINE>
DEFINE>{* output coordinate file *}
DEFINE>{===>} coordinate_outfile="1xxx_5_cns.pdb";
DEFINE>)
CNSsolve>
CNSsolve> checkversion 1.1
Program version= 1.1 File version= 1.1
CNSsolve>
CNSsolve> evaluate ($log_level=verbose)
Assuming literal string "VERBOSE"
EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string)
CNSsolve> evaluate ($par_nonbonded="PROLSQ")
EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string)
CNSsolve>
CNSsolve> !@generateProtonsJFD.inp
CNSsolve>
CNSsolve>{===========================================================================}
CNSsolve>{ things below this line do not need to be changed }
CNSsolve>{===========================================================================}
CNSsolve>
CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003
CNSsolve>remarks by jfd to include a fes residue
CNSsolve>
CNSsolve>!@generate_tmoc.inp
CNSsolve>
CNSsolve>topology reset end
CNSsolve>structure reset end
Status of internal molecular topology database:
-> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000)
-> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000)
-> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000)
-> NNB= 0(MAXNB= 40000)
CNSsolve>
CNSsolve>topology
RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro
ASSFIL: file /u/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 5
COOR>ATOM 1 N GLY A 1 57.153 25.741 -2.572 1.00 34.13
%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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 55.943500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 55.9435 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 24.946250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 24.9463 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -3.160000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.16000 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 53.086500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 53.0865 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 24.370357
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 24.3704 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -6.104071
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.10407 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 54.280143
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 54.2801 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 18.132571
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 18.1326 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -7.201500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.20150 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 48.326286
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 48.3263 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 19.014214
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 19.0142 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -9.171357
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.17136 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 51.652071
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 51.6521 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 14.440643
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 14.4406 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -12.894500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.8945 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 45.749500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 45.7495 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 13.645714
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 13.6457 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -10.498429
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.4984 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 47.865857
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 47.8659 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 10.788000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 10.7880 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -14.331857
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.3319 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 42.262100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 42.2621 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 9.739100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 9.73910 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -14.976000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.9760 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 43.625900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 43.6259 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 6.021000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.02100 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.097200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.0972 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 38.488125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 38.4881 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 6.192375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.19238 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -19.831375
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.8314 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 40.406625
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 40.4066 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 2.347875
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.34788 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -21.530500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.5305 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 36.558000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 36.5580 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 1.484125
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.48413 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -19.425625
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.4256 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 35.026778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 35.0268 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 1.278222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.27822 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -23.653556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.6536 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 30.576125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 30.5761 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 0.134500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.134500 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -23.526125
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.5261 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 32.917700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 32.9177 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.076500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.07650 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -22.974300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.9743 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 30.125300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 30.1253 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -2.235500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.23550 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.092000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.0920 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 28.280900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 28.2809 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.109000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.10900 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -17.401600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.4016 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 24.663357
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.6634 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -4.523071
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.52307 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -20.404857
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.4049 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 21.059000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.0590 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -4.534333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.53433 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -16.146778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.1468 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 17.368889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.3689 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -7.132667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.13267 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -17.775222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.7752 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 12.136882
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.1369 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -6.514412
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.51441 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -13.977118
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.9771 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 12.433000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.4330 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -10.672889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.6729 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -15.582667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.5827 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = 8.044222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 8.04422 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -11.269556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.2696 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -17.636556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.6366 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 9.087500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.08750 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -15.027750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.0278 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -15.744000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.7440 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 10.057375
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.0574 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -15.299250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.2993 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -19.071625
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.0716 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 13.633706
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.6337 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -15.818000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.8180 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -19.890118
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.8901 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 11.604600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.6046 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.066200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.0662 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.974200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.9742 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 14.472889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.4729 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -19.953778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.9538 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -13.221556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.2216 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 18.140750
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.1408 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -19.424500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.4245 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -13.135625
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.1356 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 17.949778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.9498 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -23.835222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -23.8352 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -14.346333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.3463 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 16.089333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 16.0893 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -21.811000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.8110 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -18.146556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.1466 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 19.143800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.1438 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.503700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.5037 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -17.931100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.9311 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 22.498556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.4986 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -21.826000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.8260 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -17.800444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.8004 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 19.940667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.9407 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -23.547333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -23.5473 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -21.672889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.6729 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 18.639444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.6394 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -18.836556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.8366 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -23.077222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.0772 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 22.620500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 22.6205 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.176300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.1763 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -22.464900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.4649 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 26.044778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.0448 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -21.009667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.0097 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -21.785000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.7850 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 27.460769
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.4608 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -17.419923
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.4199 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -18.977000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.9770 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 23.161100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.1611 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.149400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.1494 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -14.677600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.6776 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 23.621375
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.6214 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -14.065750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.0658 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -14.574875
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.5749 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 24.887100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.8871 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.440600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.4406 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.118200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.1182 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 19.679300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.6793 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.595900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.5959 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.839200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.83920 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 19.071444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.0714 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -8.449667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.44967 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -7.705667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.70567 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 15.638375
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.6384 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -8.365250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.36525 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -5.665375
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -5.66537 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 13.863333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.8633 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -5.152833
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.15283 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -7.904667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.90467 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 10.565800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.5658 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -2.953500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.95350 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.825000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.82500 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 9.285400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.28540 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -1.559900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.55990 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.783300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.7833 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 8.095250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 8.09525 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 1.564250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.56425 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -10.838000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.8380 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 4.848750
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 4.84875 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 1.852250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.85225 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -13.830000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.8300 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 5.570471
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 5.57047 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -0.600706
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.600706 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -16.398882
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.3989 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 0.179100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 0.179100 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.967500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.96750 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -13.536900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.5369 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 2.795462
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.79546 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -9.549000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.54900 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -13.809615
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.8096 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -1.708059
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -1.70806 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -7.457353
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.45735 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -17.124941
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.1249 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -3.029154
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -3.02915 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -15.007615
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.0076 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -14.743846
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.7438 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.697500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.69750 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -15.083700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -15.0837 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.806000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.8060 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.637000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.63700 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -20.309600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.3096 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.308500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.3085 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -5.950000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -5.95000 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -18.731250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -18.7313 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -22.010750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.0108 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -5.128462
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -5.12846 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -16.592000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.5920 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -26.983154
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.9832 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -1.189100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -1.18910 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -14.784900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.7849 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -23.903800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.9038 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = 2.488556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.48856 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -16.662111
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.6621 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -23.753944
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.7539 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 2.201500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.20150 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -13.610125
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.6101 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -18.401375
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.4014 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 2.550375
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.55038 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -9.557375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.55738 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -20.066500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.0665 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 4.747300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 4.74730 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.620700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -6.62070 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -18.272900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.2729 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 1.770667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 1.77067 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -3.302000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.30200 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -19.278889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.2789 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 2.540500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.54050 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 0.249000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.249000 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -18.647875
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.6479 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 0.085125
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 0.851250E-01 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 1.504375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.50438 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -14.873125
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.8731 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -1.730000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -1.73000 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 5.666100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 5.66610 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -14.920000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.9200 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -1.652700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -1.65270 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 4.880800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.88080 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.386400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.3864 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 1.838750
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 1.83875 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 0.851000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.851000 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -10.784250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.7843 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 3.623300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 3.62330 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -1.259800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.25980 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -8.468800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.46880 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 6.116667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 6.11667 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -4.740333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.74033 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -11.456222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.4562 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 7.382571
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 7.38257 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -5.525857
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.52586 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -6.841786
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.84179 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 10.832000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 10.8320 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -9.034750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.03475 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -9.343500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.34350 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 14.106500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.1065 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.837700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.8377 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.585100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.58510 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 17.196222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.1962 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -7.731444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.73144 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -11.861333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.8613 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 19.216600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.2166 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.894800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.8948 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -14.352700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.3527 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 23.163444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 23.1634 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -7.739667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.73967 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -12.767444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.7674 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 26.250000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.2500 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -9.405000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.40500 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -15.755250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.7553 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 24.653667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.6537 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -9.760333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.76033 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -18.896111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -18.8961 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 27.630200
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.6302 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -10.525200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.5252 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.824400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.8244 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 27.515000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 27.5150 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -7.536625
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.53663 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -24.928625
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.9286 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 26.962667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 26.9627 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -10.731667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.7317 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -26.989000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.9890 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 24.479100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 24.4791 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.798700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.7987 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -23.946500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.9465 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 21.786900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.7869 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.553500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.55350 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -24.155500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.1555 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 21.875800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 21.8758 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.576600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.57660 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -28.676000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.6760 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 19.978556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.9786 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -13.355667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.3557 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -26.201444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.2014 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 18.065900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.0659 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.683500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.6835 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -23.328400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.3284 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 15.540333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.5403 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -8.344222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.34422 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -27.070222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.0702 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 15.784167
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.7842 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -11.617167
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.6172 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -29.441500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -29.4415 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 14.649778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.6498 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -14.813444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.8134 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -27.221778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.2218 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 11.192400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.1924 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.352600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.3526 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -24.736600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.7366 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 11.075500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.0755 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -10.526250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.5263 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -29.294000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -29.2940 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 9.669111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.66911 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -13.622333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.6223 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -31.244000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -31.2440 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 5.749100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 5.74910 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.599200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.5992 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -28.821700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.8217 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = 7.167778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 7.16778 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -10.266389
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.2664 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -24.908722
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -24.9087 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 9.416400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 9.41640 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.787900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.78790 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -27.529900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.5299 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 15.165769
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.1658 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -3.622154
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.62215 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -26.517692
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.5177 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 11.666444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 11.6664 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -0.547111
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.547111 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -23.439778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -23.4398 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 14.197900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.1979 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 2.474500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.47450 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -21.467600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.4676 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 12.517000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.5170 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 0.982556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.982556 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -17.504000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.5040 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 13.040250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.0403 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 1.754500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.75450 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -13.855500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -13.8555 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 14.548300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.5483 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.765100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.765100 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.172600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -11.1726 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 14.009111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 14.0091 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 0.222333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.222333 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -7.043333
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.04333 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = 19.269077
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.2691 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -2.026077
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.02608 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -4.568000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.56800 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 13.335000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 13.3350 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.684500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.68450 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.641200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.64120 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 17.835000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.8350 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -5.357778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.35778 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -1.171889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.17189 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 18.363222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.3632 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -1.107111
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.10711 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -0.226556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.226556 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 15.580250
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 15.5803 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 1.924750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.92475 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -1.199750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.19975 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 19.464900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.4649 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 3.272100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 3.27210 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.737900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.73790 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 17.395800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.3958 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 5.146600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 5.14660 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.857600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.85760 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 19.308333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 19.3083 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 0.586667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.586667 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -10.635889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.6359 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 18.636833
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 18.6368 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = 1.386333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.38633 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -14.482667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.4827 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 17.422222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.4222 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -1.918444
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.91844 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -16.089667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.0897 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 17.120600
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 17.1206 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -2.508400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -2.50840 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -20.666900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.6669 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 12.084100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.0841 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.399600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.39960 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -19.250600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -19.2506 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = 12.466444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 12.4664 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -7.559611
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.55961 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 18 atoms have been selected out of 2794
SHOW: average of selected elements = -22.263111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.2631 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 6.416111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 6.41611 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -3.524222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.52422 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -22.811556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -22.8116 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = 2.146571
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 2.14657 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -8.046619
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.04662 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -25.323238
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.3232 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 4.027000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to 4.02700 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.294000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.29400 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -28.179500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.1795 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -0.912000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -0.912000 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -5.256000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.25600 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -28.394778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -28.3948 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.470500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -0.470500 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -1.687000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.68700 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -25.005000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.0050 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -5.062833
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -5.06283 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -3.383167
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.38317 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 6 atoms have been selected out of 2794
SHOW: average of selected elements = -26.373167
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -26.3732 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -5.435222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -5.43522 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -7.089556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.08956 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -27.469889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -27.4699 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -8.337625
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -8.33762 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -9.384500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.38450 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -25.725875
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.7259 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -5.344889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -5.34489 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -11.981000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.9810 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -25.672000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -25.6720 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -3.435889
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -3.43589 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -9.208000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -9.20800 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -21.982444
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -21.9824 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -8.086706
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -8.08671 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -7.362059
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.36206 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -20.679000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -20.6790 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -7.296500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -7.29650 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -10.486000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -10.4860 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -16.376500
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -16.3765 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -8.596500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -8.59650 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.800800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.8008 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.447700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.4477 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -0.964667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -0.964667 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -12.015952
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.0160 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -10.361905
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.3619 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -4.938556
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -4.93856 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -14.440778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.4408 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -7.220667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.22067 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -1.756059
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -1.75606 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -8.519000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.51900 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -6.990588
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.99059 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.660900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -6.66090 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -8.944100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.94410 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.473700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -6.47370 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.012300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -7.01230 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.718000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -11.7180 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -2.726200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.72620 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -1.878667
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -1.87867 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = -8.813667
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.81367 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 21 atoms have been selected out of 2794
SHOW: average of selected elements = 0.660238
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 0.660238 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.587900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -3.58790 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.419900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.41990 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.872600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.87260 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -9.675769
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -9.67577 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -5.338231
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.33823 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -1.375846
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -1.37585 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.793700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -6.79370 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -7.266200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -7.26620 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 2.058600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 2.05860 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -1.110571
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -1.11057 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -4.240357
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -4.24036 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = 1.562000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 1.56200 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -5.005800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -5.00580 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 0.149700
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 0.149700 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.185200
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.185200 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -8.740900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -8.74090 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -1.566100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.56610 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 3.508700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 3.50870 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -2.897300
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -2.89730 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.159100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -0.159100 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 5.568400
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 5.56840 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -2.407294
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -2.40729 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 4.896118
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.89612 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 3.279765
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 3.27976 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -8.363900
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -8.36390 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 3.091400
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 3.09140 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 2.899600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 2.89960 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -8.015800
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -8.01580 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 2.115800
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 2.11580 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 7.888300
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 7.88830 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -6.039100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -6.03910 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 7.058200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 7.05820 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 7.696000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 7.69600 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = -6.256059
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -6.25606 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 8.479176
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 8.47918 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 17 atoms have been selected out of 2794
SHOW: average of selected elements = 2.170412
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 2.17041 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.723400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -12.7234 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 6.404900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 6.40490 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 5.512700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 5.51270 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -11.126700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -11.1267 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 10.358000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 10.3580 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 8.933700
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 8.93370 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -8.504700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -8.50470 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 12.415600
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 12.4156 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 4.366000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 4.36600 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -12.034778
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -12.0348 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 10.765778
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 10.7658 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = 1.213222
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 1.21322 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -15.428700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -15.4287 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 12.573300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 12.5733 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 5.685800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 5.68580 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -13.370875
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -13.3709 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 17.112250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 17.1123 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 3.642375
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 3.64238 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.815100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -12.8151 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 15.583100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 15.5831 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -0.785000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -0.785000 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -19.067400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -19.0674 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 14.110300
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 14.1103 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 0.395100
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to 0.395100 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.910500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -16.9105 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 11.815200
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 11.8152 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -3.572800
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -3.57280 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -20.381500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -20.3815 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = 9.334250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 9.33425 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -4.191250
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.19125 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -20.208100
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -20.2081 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = 4.553900
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 4.55390 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -2.852900
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -2.85290 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -21.039750
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -21.0398 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = 1.793250
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to 1.79325 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -5.227000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -5.22700 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -22.265700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -22.2657 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -1.750100
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -1.75010 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -4.815600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -4.81560 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -23.883500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -23.8835 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -3.817750
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -3.81775 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 4 atoms have been selected out of 2794
SHOW: average of selected elements = -7.813750
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -7.81375 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -26.600111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -26.6001 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -5.661556
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -5.66156 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -10.002778
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.0028 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -29.114444
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -29.1144 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -8.199000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.19900 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -8.273556
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -8.27356 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -33.232333
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -33.2323 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -8.803222
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -8.80322 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -9.752000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.75200 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -35.385700
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -35.3857 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.652000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -12.6520 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -9.234000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -9.23400 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -38.621500
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -38.6215 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -13.755375
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.7554 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 8 atoms have been selected out of 2794
SHOW: average of selected elements = -12.069000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.0690 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -42.830643
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -42.8306 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -13.533429
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -13.5334 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 14 atoms have been selected out of 2794
SHOW: average of selected elements = -10.456214
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -10.4562 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -44.610000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -44.6100 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -17.456889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -17.4569 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -12.284111
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.2841 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -48.761400
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -48.7614 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -14.918000
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -14.9180 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -12.513600
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -12.5136 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -50.463308
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -50.4633 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -19.360385
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -19.3604 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 13 atoms have been selected out of 2794
SHOW: average of selected elements = -15.189462
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.1895 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -55.264000
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -55.2640 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -16.228500
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -16.2285 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 10 atoms have been selected out of 2794
SHOW: average of selected elements = -15.133000
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -15.1330 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -57.780111
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -57.7801 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -20.324889
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -20.3249 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -14.035667
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -14.0357 (real)
CNSsolve>
CNSsolve> do (x=$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 $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -61.855222
CNSsolve> evaluate ($ave_x=$result)
EVALUATE: symbol $AVE_X set to -61.8552 (real)
CNSsolve> show ave(y) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -21.840333
CNSsolve> evaluate ($ave_y=$result)
EVALUATE: symbol $AVE_Y set to -21.8403 (real)
CNSsolve> show ave(z) (byres(id $id) and known)
SELRPN: 9 atoms have been selected out of 2794
SHOW: average of selected elements = -17.022889
CNSsolve> evaluate ($ave_z=$result)
EVALUATE: symbol $AVE_Z set to -17.0229 (real)
CNSsolve>
CNSsolve> do (x=$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 " -20 -VAL -CA " and " -20 -VAL -HG23" 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 160240 intra-atom interactions
NBONDS: found 14 nonbonded violations
%atoms " -6 -HIS -HB2 " and " -6 -HIS -HD1 " only 0.08 A apart
%atoms " -18 -HIS -HN " and " -18 -HIS -HA " only 0.08 A apart
%atoms " -53 -PHE -HE2 " and " -53 -PHE -HZ " only 0.04 A apart
%atoms " -96 -GLU -HA " and " -96 -GLU -HB1 " only 0.10 A apart
%atoms " -97 -ARG -HG1 " and " -97 -ARG -HE " only 0.03 A apart
%atoms " -124 -PRO -HB1 " and " -124 -PRO -HD2 " only 0.05 A apart
%atoms " -137 -ARG -CD " and " -137 -ARG -HH12" only 0.10 A apart
NBONDS: found 159589 intra-atom interactions
NBONDS: found 7 nonbonded violations
NBONDS: found 146551 intra-atom interactions
NBONDS: found 151261 intra-atom interactions
%atoms " -77 -MET -HA " and " -77 -MET -HB1 " only 0.10 A apart
NBONDS: found 146645 intra-atom interactions
NBONDS: found 1 nonbonded violations
NBONDS: found 148314 intra-atom interactions
NBONDS: found 148752 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0004 -----------------------
| Etotal =736301.550 grad(E)=586.155 E(BOND)=116097.917 E(ANGL)=344838.833 |
| E(VDW )=275364.800 |
-------------------------------------------------------------------------------
NBONDS: found 149632 intra-atom interactions
NBONDS: found 149713 intra-atom interactions
NBONDS: found 149545 intra-atom interactions
NBONDS: found 150000 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0006 -----------------------
| Etotal =244875.938 grad(E)=327.953 E(BOND)=38271.614 E(ANGL)=82569.308 |
| E(VDW )=124035.017 |
-------------------------------------------------------------------------------
NBONDS: found 149960 intra-atom interactions
NBONDS: found 149951 intra-atom interactions
--------------- cycle= 30 ------ stepsize= 0.0006 -----------------------
| Etotal =200423.251 grad(E)=305.143 E(BOND)=34711.599 E(ANGL)=58440.753 |
| E(VDW )=107270.899 |
-------------------------------------------------------------------------------
NBONDS: found 149949 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0008 -----------------------
| Etotal =198771.482 grad(E)=303.562 E(BOND)=34548.517 E(ANGL)=57659.505 |
| E(VDW )=106563.461 |
-------------------------------------------------------------------------------
--------------- cycle= 50 ------ stepsize= 0.0006 -----------------------
| Etotal =198522.659 grad(E)=303.588 E(BOND)=34535.257 E(ANGL)=57630.129 |
| E(VDW )=106357.272 |
-------------------------------------------------------------------------------
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)=879890.043 E(kin)=1260.215 temperature=305.697 |
| Etotal =878629.828 grad(E)=573.621 E(BOND)=34535.257 E(ANGL)=57630.129 |
| E(IMPR)=786464.442 |
-------------------------------------------------------------------------------
-------------------- final step= 50 at 0.02500 ps ---------------------
| E(kin)+E(total)=577198.529 E(kin)=85693.508 temperature=20787.146 |
| Etotal =491505.021 grad(E)=343.596 E(BOND)=55351.631 E(ANGL)=188689.395 |
| E(IMPR)=247463.995 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.80870 -5.06517 -13.15682
velocity [A/ps] : -0.24622 -1.06558 -0.18330
ang. mom. [amu A/ps] : -55749.77769-320417.51176 227528.21743
kin. ener. [Kcal/mol] : 40.64676
CNSsolve>
CNSsolve> flags include vdw end
CNSsolve>
CNSsolve> minimize powell nstep=50 nprint=10 end
POWELL: number of degrees of freedom= 4149
NBONDS: found 148879 intra-atom interactions
NBONDS: found 148788 intra-atom interactions
NBONDS: found 149033 intra-atom interactions
NBONDS: found 149500 intra-atom interactions
--------------- cycle= 10 ------ stepsize= 0.0003 -----------------------
| Etotal =489161.768 grad(E)=357.834 E(BOND)=50934.129 E(ANGL)=122623.720 |
| E(IMPR)=240886.428 E(VDW )=74717.491 |
-------------------------------------------------------------------------------
NBONDS: found 149633 intra-atom interactions
NBONDS: found 149503 intra-atom interactions
NBONDS: found 149483 intra-atom interactions
--------------- cycle= 20 ------ stepsize= 0.0001 -----------------------
| Etotal =304774.332 grad(E)=262.787 E(BOND)=35736.810 E(ANGL)=60503.817 |
| E(IMPR)=132472.676 E(VDW )=76061.029 |
-------------------------------------------------------------------------------
NBONDS: found 149479 intra-atom interactions
NBONDS: found 149478 intra-atom interactions
NBONDS: found 149478 intra-atom interactions
--------------- cycle= 30 ------ stepsize= 0.0000 -----------------------
| Etotal =239177.238 grad(E)=257.535 E(BOND)=34872.332 E(ANGL)=41345.475 |
| E(IMPR)=92555.008 E(VDW )=70404.423 |
-------------------------------------------------------------------------------
NBONDS: found 149511 intra-atom interactions
NBONDS: found 149537 intra-atom interactions
--------------- cycle= 40 ------ stepsize= 0.0001 -----------------------
| Etotal =197344.771 grad(E)=247.365 E(BOND)=30628.372 E(ANGL)=28266.228 |
| E(IMPR)=71068.880 E(VDW )=67381.291 |
-------------------------------------------------------------------------------
NBONDS: found 149539 intra-atom interactions
NBONDS: found 149516 intra-atom interactions
NBONDS: found 149528 intra-atom interactions
--------------- cycle= 50 ------ stepsize= -0.0001 -----------------------
| Etotal =183801.175 grad(E)=245.219 E(BOND)=30326.126 E(ANGL)=24131.091 |
| E(IMPR)=63160.893 E(VDW )=66183.066 |
-------------------------------------------------------------------------------
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)=185014.581 E(kin)=1213.406 temperature=294.342 |
| Etotal =183801.175 grad(E)=245.219 E(BOND)=30326.126 E(ANGL)=24131.091 |
| E(IMPR)=63160.893 E(VDW )=66183.066 |
-------------------------------------------------------------------------------
NBONDS: found 149472 intra-atom interactions
NBONDS: found 149479 intra-atom interactions
-------------------- final step= 50 at 0.02500 ps ---------------------
| E(kin)+E(total)=180076.057 E(kin)=4388.829 temperature=1064.622 |
| Etotal =175687.228 grad(E)=246.516 E(BOND)=30954.230 E(ANGL)=22991.824 |
| E(IMPR)=55634.181 E(VDW )=66106.994 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.81454 -5.04258 -13.15071
velocity [A/ps] : 0.31441 0.06279 -0.05819
ang. mom. [amu A/ps] : 82647.63471-210318.09586 83179.63715
kin. ener. [Kcal/mol] : 3.50982
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 146345 intra-atom interactions
NBONDS: found 147205 intra-atom interactions
NBONDS: found 147157 intra-atom interactions
NBONDS: found 147036 intra-atom interactions
--------------- cycle= 25 ------ stepsize= 0.0002 -----------------------
| Etotal =45072.832 grad(E)=40.935 E(BOND)=1761.529 E(ANGL)=12743.145 |
| E(IMPR)=30559.446 E(VDW )=8.713 |
-------------------------------------------------------------------------------
NBONDS: found 147041 intra-atom interactions
NBONDS: found 147068 intra-atom interactions
NBONDS: found 147051 intra-atom interactions
NBONDS: found 147000 intra-atom interactions
NBONDS: found 146985 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0005 -----------------------
| Etotal =24386.521 grad(E)=46.693 E(BOND)=1074.252 E(ANGL)=10792.194 |
| E(IMPR)=12494.332 E(VDW )=25.742 |
-------------------------------------------------------------------------------
NBONDS: found 147023 intra-atom interactions
NBONDS: found 147090 intra-atom interactions
NBONDS: found 147068 intra-atom interactions
NBONDS: found 147091 intra-atom interactions
NBONDS: found 147124 intra-atom interactions
--------------- cycle= 75 ------ stepsize= 0.0002 -----------------------
| Etotal =8028.145 grad(E)=26.779 E(BOND)=225.981 E(ANGL)=3139.950 |
| E(IMPR)=4659.731 E(VDW )=2.483 |
-------------------------------------------------------------------------------
NBONDS: found 147108 intra-atom interactions
NBONDS: found 147094 intra-atom interactions
NBONDS: found 147080 intra-atom interactions
NBONDS: found 147119 intra-atom interactions
NBONDS: found 147115 intra-atom interactions
--------------- cycle= 100 ------ stepsize= 0.0003 -----------------------
| Etotal =4923.529 grad(E)=12.462 E(BOND)=153.580 E(ANGL)=1774.305 |
| E(IMPR)=2991.650 E(VDW )=3.994 |
-------------------------------------------------------------------------------
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)=6197.661 E(kin)=1274.131 temperature=309.073 |
| Etotal =4923.529 grad(E)=12.462 E(BOND)=153.580 E(ANGL)=1774.305 |
| E(IMPR)=2991.650 E(VDW )=3.994 |
-------------------------------------------------------------------------------
NBONDS: found 147120 intra-atom interactions
NBONDS: found 147131 intra-atom interactions
NBONDS: found 147186 intra-atom interactions
NBONDS: found 147169 intra-atom interactions
NBONDS: found 147091 intra-atom interactions
NBONDS: found 147119 intra-atom interactions
NBONDS: found 147149 intra-atom interactions
NBONDS: found 147131 intra-atom interactions
NBONDS: found 147171 intra-atom interactions
NBONDS: found 147178 intra-atom interactions
NBONDS: found 147111 intra-atom interactions
NBONDS: found 147153 intra-atom interactions
NBONDS: found 147145 intra-atom interactions
NBONDS: found 147138 intra-atom interactions
NBONDS: found 147148 intra-atom interactions
NBONDS: found 147122 intra-atom interactions
NBONDS: found 147115 intra-atom interactions
NBONDS: found 147122 intra-atom interactions
NBONDS: found 147129 intra-atom interactions
NBONDS: found 147137 intra-atom interactions
NBONDS: found 147150 intra-atom interactions
-------------------- final step= 500 at 0.25000 ps ---------------------
| E(kin)+E(total)=2484.809 E(kin)=1105.311 temperature=268.121 |
| Etotal =1379.498 grad(E)=35.415 E(BOND)=340.347 E(ANGL)=977.255 |
| E(IMPR)=60.394 E(VDW )=1.502 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 5.81213 -5.04147 -13.15178
velocity [A/ps] : 0.03532 -0.06811 -0.15132
ang. mom. [amu A/ps] : 27490.66354 4792.27809 32264.37627
kin. ener. [Kcal/mol] : 0.95144
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 147136 intra-atom interactions
NBONDS: found 147154 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0009 -----------------------
| Etotal =125.345 grad(E)=2.884 E(BOND)=0.532 E(ANGL)=38.205 |
| E(DIHE)=47.846 E(IMPR)=1.641 E(VDW )=37.121 |
-------------------------------------------------------------------------------
--------------- cycle= 100 ------ stepsize= 0.0011 -----------------------
| Etotal =95.780 grad(E)=2.744 E(BOND)=0.535 E(ANGL)=37.163 |
| E(DIHE)=20.529 E(IMPR)=1.708 E(VDW )=35.845 |
-------------------------------------------------------------------------------
--------------- cycle= 150 ------ stepsize= 0.0008 -----------------------
| Etotal =78.177 grad(E)=2.676 E(BOND)=0.438 E(ANGL)=36.931 |
| E(DIHE)=7.957 E(IMPR)=1.617 E(VDW )=31.234 |
-------------------------------------------------------------------------------
--------------- cycle= 200 ------ stepsize= 0.0007 -----------------------
| Etotal =75.896 grad(E)=2.634 E(BOND)=0.428 E(ANGL)=36.786 |
| E(DIHE)=6.060 E(IMPR)=1.487 E(VDW )=31.136 |
-------------------------------------------------------------------------------
--------------- cycle= 250 ------ stepsize= 0.0006 -----------------------
| Etotal =75.759 grad(E)=2.633 E(BOND)=0.426 E(ANGL)=36.779 |
| E(DIHE)=6.014 E(IMPR)=1.486 E(VDW )=31.054 |
-------------------------------------------------------------------------------
--------------- cycle= 300 ------ stepsize= 0.0010 -----------------------
| Etotal =75.750 grad(E)=2.633 E(BOND)=0.426 E(ANGL)=36.780 |
| E(DIHE)=5.982 E(IMPR)=1.486 E(VDW )=31.075 |
-------------------------------------------------------------------------------
--------------- cycle= 350 ------ stepsize= 0.0013 -----------------------
| Etotal =75.742 grad(E)=2.632 E(BOND)=0.426 E(ANGL)=36.777 |
| E(DIHE)=6.006 E(IMPR)=1.486 E(VDW )=31.048 |
-------------------------------------------------------------------------------
--------------- cycle= 400 ------ stepsize= 0.0007 -----------------------
| Etotal =75.741 grad(E)=2.633 E(BOND)=0.426 E(ANGL)=36.778 |
| E(DIHE)=5.991 E(IMPR)=1.486 E(VDW )=31.061 |
-------------------------------------------------------------------------------
--------------- cycle= 450 ------ stepsize= 0.0009 -----------------------
| Etotal =75.741 grad(E)=2.633 E(BOND)=0.426 E(ANGL)=36.778 |
| E(DIHE)=5.996 E(IMPR)=1.486 E(VDW )=31.056 |
-------------------------------------------------------------------------------
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)=1342.247 E(kin)=1266.506 temperature=307.223 |
| Etotal =75.741 grad(E)=2.633 E(BOND)=0.426 E(ANGL)=36.778 |
| E(DIHE)=5.996 E(IMPR)=1.486 E(VDW )=31.056 |
-------------------------------------------------------------------------------
NBONDS: found 147135 intra-atom interactions
NBONDS: found 147065 intra-atom interactions
NBONDS: found 147086 intra-atom interactions
NBONDS: found 147042 intra-atom interactions
NBONDS: found 147086 intra-atom interactions
NBONDS: found 147080 intra-atom interactions
NBONDS: found 147045 intra-atom interactions
NBONDS: found 147044 intra-atom interactions
NBONDS: found 147094 intra-atom interactions
NBONDS: found 147213 intra-atom interactions
NBONDS: found 147202 intra-atom interactions
NBONDS: found 147177 intra-atom interactions
NBONDS: found 147079 intra-atom interactions
NBONDS: found 147117 intra-atom interactions
NBONDS: found 147084 intra-atom interactions
NBONDS: found 147076 intra-atom interactions
NBONDS: found 147104 intra-atom interactions
NBONDS: found 147094 intra-atom interactions
NBONDS: found 147043 intra-atom interactions
NBONDS: found 147055 intra-atom interactions
NBONDS: found 147057 intra-atom interactions
-------------------- final step= 500 at 0.25000 ps ---------------------
| E(kin)+E(total)=2494.763 E(kin)=1371.924 temperature=332.795 |
| Etotal =1122.839 grad(E)=32.698 E(BOND)=199.947 E(ANGL)=713.333 |
| E(DIHE)=54.346 E(IMPR)=104.539 E(VDW )=50.673 |
-------------------------------------------------------------------------------
CENMAS: Information about center of free masses
position [A] : 4.38564 -5.37293 -13.17191
velocity [A/ps] : 0.08408 -0.14929 0.14901
ang. mom. [amu A/ps] : -7072.89330 -4296.45664 -5365.22762
kin. ener. [Kcal/mol] : 0.08774
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
NBONDS: found 147062 intra-atom interactions
--------------- cycle= 50 ------ stepsize= 0.0006 -----------------------
| Etotal =104.411 grad(E)=2.790 E(BOND)=0.698 E(ANGL)=37.472 |
| E(DIHE)=29.502 E(IMPR)=1.701 E(VDW )=35.038 |
-------------------------------------------------------------------------------
NBONDS: found 147061 intra-atom interactions
--------------- cycle= 100 ------ stepsize= 0.0000 -----------------------
| Etotal =81.236 grad(E)=2.682 E(BOND)=0.444 E(ANGL)=36.946 |
| E(DIHE)=10.883 E(IMPR)=1.589 E(VDW )=31.373 |
-------------------------------------------------------------------------------
--------------- cycle= 150 ------ stepsize= 0.0003 -----------------------
| Etotal =77.498 grad(E)=2.647 E(BOND)=0.450 E(ANGL)=36.819 |
| E(DIHE)=6.969 E(IMPR)=1.493 E(VDW )=31.767 |
-------------------------------------------------------------------------------
--------------- cycle= 200 ------ stepsize= 0.0000 -----------------------
| Etotal =75.889 grad(E)=2.633 E(BOND)=0.427 E(ANGL)=36.778 |
| E(DIHE)=6.133 E(IMPR)=1.488 E(VDW )=31.063 |
-------------------------------------------------------------------------------
--------------- cycle= 250 ------ stepsize= 0.0005 -----------------------
| Etotal =75.748 grad(E)=2.634 E(BOND)=0.426 E(ANGL)=36.779 |
| E(DIHE)=6.006 E(IMPR)=1.492 E(VDW )=31.047 |
-------------------------------------------------------------------------------
--------------- cycle= 300 ------ stepsize= -0.0001 -----------------------
| Etotal =75.742 grad(E)=2.633 E(BOND)=0.426 E(ANGL)=36.778 |
| E(DIHE)=5.994 E(IMPR)=1.486 E(VDW )=31.058 |
-------------------------------------------------------------------------------
--------------- cycle= 350 ------ stepsize= -0.0003 -----------------------
| Etotal =75.741 grad(E)=2.633 E(BOND)=0.426 E(ANGL)=36.778 |
| E(DIHE)=5.996 E(IMPR)=1.486 E(VDW )=31.056 |
-------------------------------------------------------------------------------
POWELL: Gradient converged. 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 = 37.329575
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_5_cns.pdb opened.
CNSsolve>
CNSsolve>stop
HEAP: maximum use = 1630904 current use = 0 bytes
HEAP: maximum overhead = 904 current overhead = 64 bytes
============================================================
Maximum dynamic memory allocation: 1630904 bytes
Maximum dynamic memory overhead: 904 bytes
Program started at: 10:59:25 on 4-Feb-06
Program stopped at: 11:00:07 on 4-Feb-06
CPU time used: 41.7900 seconds
============================================================