============================================================ | | | 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: 20:56:13 on 26-May-05 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>define( DEFINE>{* selection of atoms other than hydrogens for which coordinates DEFINE> will be generated *} DEFINE>{* to generate coordinates for all unknown atoms use: (not(known)) *} DEFINE>{===>} atom_build=(not(known)); DEFINE>{============================= output files ================================} DEFINE> DEFINE>{* input coordinate file *} DEFINE>{===>} coordinate_infile="1xxx_6.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_6_cns.pdb"; DEFINE>) CNSsolve> CNSsolve> checkversion 1.1 Program version= 1.1 File version= 1.1 CNSsolve> CNSsolve> evaluate ($log_level=verbose) Assuming literal string "VERBOSE" EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string) CNSsolve> evaluate ($par_nonbonded="PROLSQ") EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string) CNSsolve> CNSsolve> !@generateProtonsJFD.inp CNSsolve> CNSsolve>{===========================================================================} CNSsolve>{ things below this line do not need to be changed } CNSsolve>{===========================================================================} CNSsolve> CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003 CNSsolve>remarks by jfd to include a fes residue CNSsolve> CNSsolve>!@generate_tmoc.inp CNSsolve> CNSsolve>topology reset end CNSsolve>structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000) -> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000) -> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000) -> NNB= 0(MAXNB= 40000) CNSsolve> CNSsolve>topology RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.pro opened. RTFRDR>remark file topallhdg.pro version 5.3 date 23-Sept-02 RTFRDR>remark for file parallhdg.pro version 5.3 date 13-Feb-02 or later RTFRDR>remark Geometric energy function parameters for distance geometry and RTFRDR>remark simulated annealing. RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris RTFRDR>remark This file contains modifications from M. Williams, UCL London RTFRDR>remark Last modification 16-Sept-02 RTFRDR> RTFRDR>set echo off message off end RTFRDR>end CNSsolve> CNSsolve>! no chain id. CNSsolve>segment name=" " SEGMENT> chain CHAIN> @TOPPAR:topallhdg5.3.pep CHAIN>REMARKS TOPH19.pep -MACRO for protein sequence CHAIN>SET ECHO=FALSE END CHAIN> sequence SEQUENCE> @1xxx.seq SEQUENCE>ASP SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =CYS SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =CYS SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) = end SEGMNT: 67 residues were inserted into segment " " CHAIN> end SEGMENT>end Status of internal molecular topology database: -> NATOM= 1045(MAXA= 40000) NBOND= 1057(MAXB= 40000) -> NTHETA= 1903(MAXT= 80000) NGRP= 69(MAXGRP= 40000) -> NPHI= 1607(MAXP= 80000) NIMPHI= 559(MAXIMP= 40000) -> NNB= 258(MAXNB= 40000) CNSsolve> CNSsolve>! turn peptide from trans to cis CNSsolve>!patch CISP reference=nil=( resid 80 ) end CNSsolve> CNSsolve>coor @&coordinate_infile COOR>HEADER Structures from CYANA 23-03-2005 COOR>REMARK model 6 COOR>ATOM 6046 N ASP A 28 1.325 0.000 0.000 1.00 0.00 %READC-ERR: atom 28 ASP N not found in molecular structure %READC-ERR: atom 28 ASP HN not found in molecular structure %READC-ERR: atom 28 ASP CA not found in molecular structure %READC-ERR: atom 28 ASP HA not found in molecular structure %READC-ERR: atom 28 ASP CB 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 28 ASP QB not found in molecular structure %READC-ERR: atom 28 ASP CG not found in molecular structure %READC-ERR: atom 28 ASP OD1 not found in molecular structure %READC-ERR: atom 28 ASP OD2 not found in molecular structure %READC-ERR: atom 28 ASP C not found in molecular structure %READC-ERR: atom 28 ASP O not found in molecular structure %READC-ERR: atom 29 PRO N not found in molecular structure %READC-ERR: atom 29 PRO CD not found in molecular structure %READC-ERR: atom 29 PRO CA not found in molecular structure %READC-ERR: atom 29 PRO HA not found in molecular structure %READC-ERR: atom 29 PRO CB 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 QB not found in molecular structure %READC-ERR: atom 29 PRO CG 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 QG 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 29 PRO QD not found in molecular structure %READC-ERR: atom 29 PRO C not found in molecular structure %READC-ERR: atom 29 PRO O not found in molecular structure %READC-ERR: atom 30 ASN 2HB not found in molecular structure %READC-ERR: atom 30 ASN 3HB not found in molecular structure %READC-ERR: atom 30 ASN QB not found in molecular structure %READC-ERR: atom 30 ASN 1HD2 not found in molecular structure %READC-ERR: atom 30 ASN 2HD2 not found in molecular structure %READC-ERR: atom 30 ASN QD2 not found in molecular structure %READC-ERR: atom 31 ALA N not found in molecular structure %READC-ERR: atom 31 ALA HN not found in molecular structure %READC-ERR: atom 31 ALA CA not found in molecular structure %READC-ERR: atom 31 ALA HA not found in molecular structure %READC-ERR: atom 31 ALA QB not found in molecular structure %READC-ERR: atom 31 ALA CB not found in molecular structure %READC-ERR: atom 31 ALA 1HB not found in molecular structure %READC-ERR: atom 31 ALA 2HB not found in molecular structure %READC-ERR: atom 31 ALA 3HB not found in molecular structure %READC-ERR: atom 31 ALA C not found in molecular structure %READC-ERR: atom 31 ALA O not found in molecular structure %READC-ERR: atom 32 GLU N not found in molecular structure %READC-ERR: atom 32 GLU HN not found in molecular structure %READC-ERR: atom 32 GLU CA not found in molecular structure %READC-ERR: atom 32 GLU HA not found in molecular structure %READC-ERR: atom 32 GLU CB not found in molecular structure %READC-ERR: atom 32 GLU 2HB not found in molecular structure %READC-ERR: atom 32 GLU 3HB not found in molecular structure %READC-ERR: atom 32 GLU QB not found in molecular structure %READC-ERR: atom 32 GLU CG not found in molecular structure %READC-ERR: atom 32 GLU 2HG not found in molecular structure %READC-ERR: atom 32 GLU 3HG not found in molecular structure %READC-ERR: atom 32 GLU QG not found in molecular structure %READC-ERR: atom 32 GLU CD not found in molecular structure %READC-ERR: atom 32 GLU OE1 not found in molecular structure %READC-ERR: atom 32 GLU OE2 not found in molecular structure %READC-ERR: atom 32 GLU C not found in molecular structure %READC-ERR: atom 32 GLU O not found in molecular structure %READC-ERR: atom 33 PHE N not found in molecular structure %READC-ERR: atom 33 PHE HN not found in molecular structure %READC-ERR: atom 33 PHE CA not found in molecular structure %READC-ERR: atom 33 PHE HA not found in molecular structure %READC-ERR: atom 33 PHE CB not found in molecular structure %READC-ERR: atom 33 PHE 2HB not found in molecular structure %READC-ERR: atom 33 PHE 3HB not found in molecular structure %READC-ERR: atom 33 PHE QB not found in molecular structure %READC-ERR: atom 33 PHE QD not found in molecular structure %READC-ERR: atom 33 PHE QE not found in molecular structure %READC-ERR: atom 33 PHE QR not found in molecular structure %READC-ERR: atom 33 PHE CG not found in molecular structure %READC-ERR: atom 33 PHE CD1 not found in molecular structure %READC-ERR: atom 33 PHE HD1 not found in molecular structure %READC-ERR: atom 33 PHE CE1 not found in molecular structure %READC-ERR: atom 33 PHE HE1 not found in molecular structure %READC-ERR: atom 33 PHE CZ not found in molecular structure %READC-ERR: atom 33 PHE HZ not found in molecular structure %READC-ERR: atom 33 PHE CE2 not found in molecular structure %READC-ERR: atom 33 PHE HE2 not found in molecular structure %READC-ERR: atom 33 PHE CD2 not found in molecular structure %READC-ERR: atom 33 PHE HD2 not found in molecular structure %READC-ERR: atom 33 PHE C not found in molecular structure %READC-ERR: atom 33 PHE O not found in molecular structure %READC-ERR: atom 34 ASP N not found in molecular structure %READC-ERR: atom 34 ASP HN not found in molecular structure %READC-ERR: atom 34 ASP CA not found in molecular structure %READC-ERR: atom 34 ASP HA not found in molecular structure %READC-ERR: atom 34 ASP CB not found in molecular structure %READC-ERR: atom 34 ASP 2HB not found in molecular structure %READC-ERR: atom 34 ASP 3HB not found in molecular structure %READC-ERR: atom 34 ASP QB not found in molecular structure %READC-ERR: atom 34 ASP CG not found in molecular structure %READC-ERR: atom 34 ASP OD1 not found in molecular structure %READC-ERR: atom 34 ASP OD2 not found in molecular structure %READC-ERR: atom 34 ASP C not found in molecular structure %READC-ERR: atom 34 ASP O not found in molecular structure %READC-ERR: atom 35 PRO N not found in molecular structure %READC-ERR: atom 35 PRO CD not found in molecular structure %READC-ERR: atom 35 PRO CA not found in molecular structure %READC-ERR: atom 35 PRO HA not found in molecular structure %READC-ERR: atom 35 PRO CB not found in molecular structure %READC-ERR: atom 35 PRO 2HB not found in molecular structure %READC-ERR: atom 35 PRO 3HB not found in molecular structure %READC-ERR: atom 35 PRO QB not found in molecular structure %READC-ERR: atom 35 PRO CG not found in molecular structure %READC-ERR: atom 35 PRO 2HG not found in molecular structure %READC-ERR: atom 35 PRO 3HG not found in molecular structure %READC-ERR: atom 35 PRO QG not found in molecular structure %READC-ERR: atom 35 PRO 2HD not found in molecular structure %READC-ERR: atom 35 PRO 3HD not found in molecular structure %READC-ERR: atom 35 PRO QD not found in molecular structure %READC-ERR: atom 35 PRO C not found in molecular structure %READC-ERR: atom 35 PRO O not found in molecular structure %READC-ERR: atom 36 ASP N not found in molecular structure %READC-ERR: atom 36 ASP HN not found in molecular structure %READC-ERR: atom 36 ASP CA not found in molecular structure %READC-ERR: atom 36 ASP HA not found in molecular structure %READC-ERR: atom 36 ASP CB not found in molecular structure %READC-ERR: atom 36 ASP 2HB not found in molecular structure %READC-ERR: atom 36 ASP 3HB not found in molecular structure %READC-ERR: atom 36 ASP QB not found in molecular structure %READC-ERR: atom 36 ASP CG not found in molecular structure %READC-ERR: atom 36 ASP OD1 not found in molecular structure %READC-ERR: atom 36 ASP OD2 not found in molecular structure %READC-ERR: atom 36 ASP C not found in molecular structure %READC-ERR: atom 36 ASP O not found in molecular structure %READC-ERR: atom 37 LEU N not found in molecular structure %READC-ERR: atom 37 LEU HN not found in molecular structure %READC-ERR: atom 37 LEU CA not found in molecular structure %READC-ERR: atom 37 LEU HA not found in molecular structure %READC-ERR: atom 37 LEU CB not found in molecular structure %READC-ERR: atom 37 LEU 2HB not found in molecular structure %READC-ERR: atom 37 LEU 3HB not found in molecular structure %READC-ERR: atom 37 LEU QB not found in molecular structure %READC-ERR: atom 37 LEU CG not found in molecular structure %READC-ERR: atom 37 LEU HG not found in molecular structure %READC-ERR: atom 37 LEU QD1 not found in molecular structure %READC-ERR: atom 37 LEU QD2 not found in molecular structure %READC-ERR: atom 37 LEU CD1 not found in molecular structure %READC-ERR: atom 37 LEU 1HD1 not found in molecular structure %READC-ERR: atom 37 LEU 2HD1 not found in molecular structure %READC-ERR: atom 37 LEU 3HD1 not found in molecular structure %READC-ERR: atom 37 LEU CD2 not found in molecular structure %READC-ERR: atom 37 LEU 1HD2 not found in molecular structure %READC-ERR: atom 37 LEU 2HD2 not found in molecular structure %READC-ERR: atom 37 LEU 3HD2 not found in molecular structure %READC-ERR: atom 37 LEU QQD not found in molecular structure %READC-ERR: atom 37 LEU C not found in molecular structure %READC-ERR: atom 37 LEU O not found in molecular structure %READC-ERR: atom 38 PRO N not found in molecular structure %READC-ERR: atom 38 PRO CD not found in molecular structure %READC-ERR: atom 38 PRO CA not found in molecular structure %READC-ERR: atom 38 PRO HA not found in molecular structure %READC-ERR: atom 38 PRO CB not found in molecular structure %READC-ERR: atom 38 PRO 2HB not found in molecular structure %READC-ERR: atom 38 PRO 3HB not found in molecular structure %READC-ERR: atom 38 PRO QB not found in molecular structure %READC-ERR: atom 38 PRO CG not found in molecular structure %READC-ERR: atom 38 PRO 2HG not found in molecular structure %READC-ERR: atom 38 PRO 3HG not found in molecular structure %READC-ERR: atom 38 PRO QG not found in molecular structure %READC-ERR: atom 38 PRO 2HD not found in molecular structure %READC-ERR: atom 38 PRO 3HD not found in molecular structure %READC-ERR: atom 38 PRO QD not found in molecular structure %READC-ERR: atom 38 PRO C not found in molecular structure %READC-ERR: atom 38 PRO O not found in molecular structure %READC-ERR: atom 39 GLY N not found in molecular structure %READC-ERR: atom 39 GLY HN not found in molecular structure %READC-ERR: atom 39 GLY CA not found in molecular structure %READC-ERR: atom 39 GLY 1HA not found in molecular structure %READC-ERR: atom 39 GLY 2HA not found in molecular structure %READC-ERR: atom 39 GLY QA not found in molecular structure %READC-ERR: atom 39 GLY C not found in molecular structure %READC-ERR: atom 39 GLY O not found in molecular structure %READC-ERR: atom 40 GLY N not found in molecular structure %READC-ERR: atom 40 GLY HN not found in molecular structure %READC-ERR: atom 40 GLY CA not found in molecular structure %READC-ERR: atom 40 GLY 1HA not found in molecular structure %READC-ERR: atom 40 GLY 2HA not found in molecular structure %READC-ERR: atom 40 GLY QA not found in molecular structure %READC-ERR: atom 40 GLY C not found in molecular structure %READC-ERR: atom 40 GLY O not found in molecular structure %READC-ERR: atom 41 GLY N not found in molecular structure %READC-ERR: atom 41 GLY HN not found in molecular structure %READC-ERR: atom 41 GLY CA not found in molecular structure %READC-ERR: atom 41 GLY 1HA not found in molecular structure %READC-ERR: atom 41 GLY 2HA not found in molecular structure %READC-ERR: atom 41 GLY QA not found in molecular structure %READC-ERR: atom 41 GLY C not found in molecular structure %READC-ERR: atom 41 GLY O not found in molecular structure %READC-ERR: atom 42 LEU N not found in molecular structure %READC-ERR: atom 42 LEU HN not found in molecular structure %READC-ERR: atom 42 LEU CA not found in molecular structure %READC-ERR: atom 42 LEU HA not found in molecular structure %READC-ERR: atom 42 LEU CB not found in molecular structure %READC-ERR: atom 42 LEU 2HB not found in molecular structure %READC-ERR: atom 42 LEU 3HB not found in molecular structure %READC-ERR: atom 42 LEU QB not found in molecular structure %READC-ERR: atom 42 LEU CG not found in molecular structure %READC-ERR: atom 42 LEU HG not found in molecular structure %READC-ERR: atom 42 LEU QD1 not found in molecular structure %READC-ERR: atom 42 LEU QD2 not found in molecular structure %READC-ERR: atom 42 LEU CD1 not found in molecular structure %READC-ERR: atom 42 LEU 1HD1 not found in molecular structure %READC-ERR: atom 42 LEU 2HD1 not found in molecular structure %READC-ERR: atom 42 LEU 3HD1 not found in molecular structure %READC-ERR: atom 42 LEU CD2 not found in molecular structure %READC-ERR: atom 42 LEU 1HD2 not found in molecular structure %READC-ERR: atom 42 LEU 2HD2 not found in molecular structure %READC-ERR: atom 42 LEU 3HD2 not found in molecular structure %READC-ERR: atom 42 LEU QQD not found in molecular structure %READC-ERR: atom 42 LEU C not found in molecular structure %READC-ERR: atom 42 LEU O not found in molecular structure %READC-ERR: atom 43 HIS N not found in molecular structure %READC-ERR: atom 43 HIS HN not found in molecular structure %READC-ERR: atom 43 HIS CA not found in molecular structure %READC-ERR: atom 43 HIS HA not found in molecular structure %READC-ERR: atom 43 HIS CB not found in molecular structure %READC-ERR: atom 43 HIS 2HB not found in molecular structure %READC-ERR: atom 43 HIS 3HB not found in molecular structure %READC-ERR: atom 43 HIS QB not found in molecular structure %READC-ERR: atom 43 HIS CG not found in molecular structure %READC-ERR: atom 43 HIS ND1 not found in molecular structure %READC-ERR: atom 43 HIS CD2 not found in molecular structure %READC-ERR: atom 43 HIS HD1 not found in molecular structure %READC-ERR: atom 43 HIS CE1 not found in molecular structure %READC-ERR: atom 43 HIS NE2 not found in molecular structure %READC-ERR: atom 43 HIS HD2 not found in molecular structure %READC-ERR: atom 43 HIS HE1 not found in molecular structure %READC-ERR: atom 43 HIS C not found in molecular structure %READC-ERR: atom 43 HIS O not found in molecular structure %READC-ERR: atom 44 ARG N not found in molecular structure %READC-ERR: atom 44 ARG HN not found in molecular structure %READC-ERR: atom 44 ARG CA not found in molecular structure %READC-ERR: atom 44 ARG HA not found in molecular structure %READC-ERR: atom 44 ARG CB not found in molecular structure %READC-ERR: atom 44 ARG 2HB not found in molecular structure %READC-ERR: atom 44 ARG 3HB not found in molecular structure %READC-ERR: atom 44 ARG QB not found in molecular structure %READC-ERR: atom 44 ARG CG not found in molecular structure %READC-ERR: atom 44 ARG 2HG not found in molecular structure %READC-ERR: atom 44 ARG 3HG not found in molecular structure %READC-ERR: atom 44 ARG QG not found in molecular structure %READC-ERR: atom 44 ARG CD not found in molecular structure %READC-ERR: atom 44 ARG 2HD not found in molecular structure %READC-ERR: atom 44 ARG 3HD not found in molecular structure %READC-ERR: atom 44 ARG QD not found in molecular structure %READC-ERR: atom 44 ARG NE not found in molecular structure %READC-ERR: atom 44 ARG HE not found in molecular structure %READC-ERR: atom 44 ARG CZ not found in molecular structure %READC-ERR: atom 44 ARG NH1 not found in molecular structure %READC-ERR: atom 44 ARG 1HH1 not found in molecular structure %READC-ERR: atom 44 ARG 2HH1 not found in molecular structure %READC-ERR: atom 44 ARG QH1 not found in molecular structure %READC-ERR: atom 44 ARG NH2 not found in molecular structure %READC-ERR: atom 44 ARG 1HH2 not found in molecular structure %READC-ERR: atom 44 ARG 2HH2 not found in molecular structure %READC-ERR: atom 44 ARG QH2 not found in molecular structure %READC-ERR: atom 44 ARG C not found in molecular structure %READC-ERR: atom 44 ARG O not found in molecular structure %READC-ERR: atom 45 CYS N not found in molecular structure %READC-ERR: atom 45 CYS HN not found in molecular structure %READC-ERR: atom 45 CYS CA not found in molecular structure %READC-ERR: atom 45 CYS HA not found in molecular structure %READC-ERR: atom 45 CYS CB not found in molecular structure %READC-ERR: atom 45 CYS 2HB not found in molecular structure %READC-ERR: atom 45 CYS 3HB not found in molecular structure %READC-ERR: atom 45 CYS QB not found in molecular structure %READC-ERR: atom 45 CYS SG not found in molecular structure %READC-ERR: atom 45 CYS C not found in molecular structure %READC-ERR: atom 45 CYS O not found in molecular structure %READC-ERR: atom 46 LEU N not found in molecular structure %READC-ERR: atom 46 LEU HN not found in molecular structure %READC-ERR: atom 46 LEU CA not found in molecular structure %READC-ERR: atom 46 LEU HA not found in molecular structure %READC-ERR: atom 46 LEU CB not found in molecular structure %READC-ERR: atom 46 LEU 2HB not found in molecular structure %READC-ERR: atom 46 LEU 3HB not found in molecular structure %READC-ERR: atom 46 LEU QB not found in molecular structure %READC-ERR: atom 46 LEU CG not found in molecular structure %READC-ERR: atom 46 LEU HG not found in molecular structure %READC-ERR: atom 46 LEU QD1 not found in molecular structure %READC-ERR: atom 46 LEU QD2 not found in molecular structure %READC-ERR: atom 46 LEU CD1 not found in molecular structure %READC-ERR: atom 46 LEU 1HD1 not found in molecular structure %READC-ERR: atom 46 LEU 2HD1 not found in molecular structure %READC-ERR: atom 46 LEU 3HD1 not found in molecular structure %READC-ERR: atom 46 LEU CD2 not found in molecular structure %READC-ERR: atom 46 LEU 1HD2 not found in molecular structure %READC-ERR: atom 46 LEU 2HD2 not found in molecular structure %READC-ERR: atom 46 LEU 3HD2 not found in molecular structure %READC-ERR: atom 46 LEU QQD not found in molecular structure %READC-ERR: atom 46 LEU C not found in molecular structure %READC-ERR: atom 46 LEU O not found in molecular structure %READC-ERR: atom 47 ALA N not found in molecular structure %READC-ERR: atom 47 ALA HN not found in molecular structure %READC-ERR: atom 47 ALA CA not found in molecular structure %READC-ERR: atom 47 ALA HA not found in molecular structure %READC-ERR: atom 47 ALA QB not found in molecular structure %READC-ERR: atom 47 ALA CB not found in molecular structure %READC-ERR: atom 47 ALA 1HB not found in molecular structure %READC-ERR: atom 47 ALA 2HB not found in molecular structure %READC-ERR: atom 47 ALA 3HB not found in molecular structure %READC-ERR: atom 47 ALA C not found in molecular structure %READC-ERR: atom 47 ALA O not found in molecular structure %READC-ERR: atom 48 CYS N not found in molecular structure %READC-ERR: atom 48 CYS HN not found in molecular structure %READC-ERR: atom 48 CYS CA not found in molecular structure %READC-ERR: atom 48 CYS HA not found in molecular structure %READC-ERR: atom 48 CYS CB not found in molecular structure %READC-ERR: atom 48 CYS 2HB not found in molecular structure %READC-ERR: atom 48 CYS 3HB not found in molecular structure %READC-ERR: atom 48 CYS QB not found in molecular structure %READC-ERR: atom 48 CYS SG not found in molecular structure %READC-ERR: atom 48 CYS ZN not found in molecular structure %READC-ERR: atom 48 CYS C not found in molecular structure %READC-ERR: atom 48 CYS O not found in molecular structure %READC-ERR: atom 49 ALA N not found in molecular structure %READC-ERR: atom 49 ALA HN not found in molecular structure %READC-ERR: atom 49 ALA CA not found in molecular structure %READC-ERR: atom 49 ALA HA not found in molecular structure %READC-ERR: atom 49 ALA QB not found in molecular structure %READC-ERR: atom 49 ALA CB not found in molecular structure %READC-ERR: atom 49 ALA 1HB not found in molecular structure %READC-ERR: atom 49 ALA 2HB not found in molecular structure %READC-ERR: atom 49 ALA 3HB not found in molecular structure %READC-ERR: atom 49 ALA C not found in molecular structure %READC-ERR: atom 49 ALA O not found in molecular structure %READC-ERR: atom 50 ARG N not found in molecular structure %READC-ERR: atom 50 ARG HN not found in molecular structure %READC-ERR: atom 50 ARG CA not found in molecular structure %READC-ERR: atom 50 ARG HA not found in molecular structure %READC-ERR: atom 50 ARG CB not found in molecular structure %READC-ERR: atom 50 ARG 2HB not found in molecular structure %READC-ERR: atom 50 ARG 3HB not found in molecular structure %READC-ERR: atom 50 ARG QB not found in molecular structure %READC-ERR: atom 50 ARG CG not found in molecular structure %READC-ERR: atom 50 ARG 2HG not found in molecular structure %READC-ERR: atom 50 ARG 3HG not found in molecular structure %READC-ERR: atom 50 ARG QG not found in molecular structure %READC-ERR: atom 50 ARG CD not found in molecular structure %READC-ERR: atom 50 ARG 2HD not found in molecular structure %READC-ERR: atom 50 ARG 3HD not found in molecular structure %READC-ERR: atom 50 ARG QD not found in molecular structure %READC-ERR: atom 50 ARG NE not found in molecular structure %READC-ERR: atom 50 ARG HE not found in molecular structure %READC-ERR: atom 50 ARG CZ not found in molecular structure %READC-ERR: atom 50 ARG NH1 not found in molecular structure %READC-ERR: atom 50 ARG 1HH1 not found in molecular structure %READC-ERR: atom 50 ARG 2HH1 not found in molecular structure %READC-ERR: atom 50 ARG QH1 not found in molecular structure %READC-ERR: atom 50 ARG NH2 not found in molecular structure %READC-ERR: atom 50 ARG 1HH2 not found in molecular structure %READC-ERR: atom 50 ARG 2HH2 not found in molecular structure %READC-ERR: atom 50 ARG QH2 not found in molecular structure %READC-ERR: atom 50 ARG C not found in molecular structure %READC-ERR: atom 50 ARG O not found in molecular structure %READC-ERR: atom 51 TYR N not found in molecular structure %READC-ERR: atom 51 TYR HN not found in molecular structure %READC-ERR: atom 51 TYR CA not found in molecular structure %READC-ERR: atom 51 TYR HA not found in molecular structure %READC-ERR: atom 51 TYR CB not found in molecular structure %READC-ERR: atom 51 TYR 2HB not found in molecular structure %READC-ERR: atom 51 TYR 3HB not found in molecular structure %READC-ERR: atom 51 TYR QB not found in molecular structure %READC-ERR: atom 51 TYR QD not found in molecular structure %READC-ERR: atom 51 TYR QE not found in molecular structure %READC-ERR: atom 51 TYR QR not found in molecular structure %READC-ERR: atom 51 TYR CG not found in molecular structure %READC-ERR: atom 51 TYR CD1 not found in molecular structure %READC-ERR: atom 51 TYR HD1 not found in molecular structure %READC-ERR: atom 51 TYR CE1 not found in molecular structure %READC-ERR: atom 51 TYR HE1 not found in molecular structure %READC-ERR: atom 51 TYR CZ not found in molecular structure %READC-ERR: atom 51 TYR CE2 not found in molecular structure %READC-ERR: atom 51 TYR HE2 not found in molecular structure %READC-ERR: atom 51 TYR CD2 not found in molecular structure %READC-ERR: atom 51 TYR HD2 not found in molecular structure %READC-ERR: atom 51 TYR OH not found in molecular structure %READC-ERR: atom 51 TYR HH not found in molecular structure %READC-ERR: atom 51 TYR C not found in molecular structure %READC-ERR: atom 51 TYR O not found in molecular structure %READC-ERR: atom 52 PHE N not found in molecular structure %READC-ERR: atom 52 PHE HN not found in molecular structure %READC-ERR: atom 52 PHE CA not found in molecular structure %READC-ERR: atom 52 PHE HA not found in molecular structure %READC-ERR: atom 52 PHE CB not found in molecular structure %READC-ERR: atom 52 PHE 2HB not found in molecular structure %READC-ERR: atom 52 PHE 3HB not found in molecular structure %READC-ERR: atom 52 PHE QB not found in molecular structure %READC-ERR: atom 52 PHE QD not found in molecular structure %READC-ERR: atom 52 PHE QE not found in molecular structure %READC-ERR: atom 52 PHE QR not found in molecular structure %READC-ERR: atom 52 PHE CG not found in molecular structure %READC-ERR: atom 52 PHE CD1 not found in molecular structure %READC-ERR: atom 52 PHE HD1 not found in molecular structure %READC-ERR: atom 52 PHE CE1 not found in molecular structure %READC-ERR: atom 52 PHE HE1 not found in molecular structure %READC-ERR: atom 52 PHE CZ not found in molecular structure %READC-ERR: atom 52 PHE HZ not found in molecular structure %READC-ERR: atom 52 PHE CE2 not found in molecular structure %READC-ERR: atom 52 PHE HE2 not found in molecular structure %READC-ERR: atom 52 PHE CD2 not found in molecular structure %READC-ERR: atom 52 PHE HD2 not found in molecular structure %READC-ERR: atom 52 PHE C not found in molecular structure %READC-ERR: atom 52 PHE O not found in molecular structure %READC-ERR: atom 53 ILE N not found in molecular structure %READC-ERR: atom 53 ILE HN not found in molecular structure %READC-ERR: atom 53 ILE CA not found in molecular structure %READC-ERR: atom 53 ILE HA not found in molecular structure %READC-ERR: atom 53 ILE CB not found in molecular structure %READC-ERR: atom 53 ILE HB not found in molecular structure %READC-ERR: atom 53 ILE QG2 not found in molecular structure %READC-ERR: atom 53 ILE CG2 not found in molecular structure %READC-ERR: atom 53 ILE 1HG2 not found in molecular structure %READC-ERR: atom 53 ILE 2HG2 not found in molecular structure %READC-ERR: atom 53 ILE 3HG2 not found in molecular structure %READC-ERR: atom 53 ILE CG1 not found in molecular structure %READC-ERR: atom 53 ILE 2HG1 not found in molecular structure %READC-ERR: atom 53 ILE 3HG1 not found in molecular structure %READC-ERR: atom 53 ILE QG1 not found in molecular structure %READC-ERR: atom 53 ILE QD1 not found in molecular structure %READC-ERR: atom 53 ILE CD1 not found in molecular structure %READC-ERR: atom 53 ILE 1HD1 not found in molecular structure %READC-ERR: atom 53 ILE 2HD1 not found in molecular structure %READC-ERR: atom 53 ILE 3HD1 not found in molecular structure %READC-ERR: atom 53 ILE C not found in molecular structure %READC-ERR: atom 53 ILE O not found in molecular structure %READC-ERR: atom 54 ASP N not found in molecular structure %READC-ERR: atom 54 ASP HN not found in molecular structure %READC-ERR: atom 54 ASP CA not found in molecular structure %READC-ERR: atom 54 ASP HA not found in molecular structure %READC-ERR: atom 54 ASP CB not found in molecular structure %READC-ERR: atom 54 ASP 2HB not found in molecular structure %READC-ERR: atom 54 ASP 3HB not found in molecular structure %READC-ERR: atom 54 ASP QB not found in molecular structure %READC-ERR: atom 54 ASP CG not found in molecular structure %READC-ERR: atom 54 ASP OD1 not found in molecular structure %READC-ERR: atom 54 ASP OD2 not found in molecular structure %READC-ERR: atom 54 ASP C not found in molecular structure %READC-ERR: atom 54 ASP O not found in molecular structure %READC-ERR: atom 55 SER N not found in molecular structure %READC-ERR: atom 55 SER HN not found in molecular structure %READC-ERR: atom 55 SER CA not found in molecular structure %READC-ERR: atom 55 SER HA not found in molecular structure %READC-ERR: atom 55 SER CB not found in molecular structure %READC-ERR: atom 55 SER 2HB not found in molecular structure %READC-ERR: atom 55 SER 3HB not found in molecular structure %READC-ERR: atom 55 SER QB not found in molecular structure %READC-ERR: atom 55 SER OG not found in molecular structure %READC-ERR: atom 55 SER HG not found in molecular structure %READC-ERR: atom 55 SER C not found in molecular structure %READC-ERR: atom 55 SER O not found in molecular structure %READC-ERR: atom 56 THR N not found in molecular structure %READC-ERR: atom 56 THR HN not found in molecular structure %READC-ERR: atom 56 THR CA not found in molecular structure %READC-ERR: atom 56 THR HA not found in molecular structure %READC-ERR: atom 56 THR CB not found in molecular structure %READC-ERR: atom 56 THR HB not found in molecular structure %READC-ERR: atom 56 THR QG2 not found in molecular structure %READC-ERR: atom 56 THR OG1 not found in molecular structure %READC-ERR: atom 56 THR HG1 not found in molecular structure %READC-ERR: atom 56 THR CG2 not found in molecular structure %READC-ERR: atom 56 THR 1HG2 not found in molecular structure %READC-ERR: atom 56 THR 2HG2 not found in molecular structure %READC-ERR: atom 56 THR 3HG2 not found in molecular structure %READC-ERR: atom 56 THR C not found in molecular structure %READC-ERR: atom 56 THR O not found in molecular structure %READC-ERR: atom 57 ASN N not found in molecular structure %READC-ERR: atom 57 ASN HN not found in molecular structure %READC-ERR: atom 57 ASN CA not found in molecular structure %READC-ERR: atom 57 ASN HA not found in molecular structure %READC-ERR: atom 57 ASN CB not found in molecular structure %READC-ERR: atom 57 ASN 2HB not found in molecular structure %READC-ERR: atom 57 ASN 3HB not found in molecular structure %READC-ERR: atom 57 ASN QB not found in molecular structure %READC-ERR: atom 57 ASN CG not found in molecular structure %READC-ERR: atom 57 ASN OD1 not found in molecular structure %READC-ERR: atom 57 ASN ND2 not found in molecular structure %READC-ERR: atom 57 ASN 1HD2 not found in molecular structure %READC-ERR: atom 57 ASN 2HD2 not found in molecular structure %READC-ERR: atom 57 ASN QD2 not found in molecular structure %READC-ERR: atom 57 ASN C not found in molecular structure %READC-ERR: atom 57 ASN O not found in molecular structure %READC-ERR: atom 58 LEU N not found in molecular structure %READC-ERR: atom 58 LEU HN not found in molecular structure %READC-ERR: atom 58 LEU CA not found in molecular structure %READC-ERR: atom 58 LEU HA not found in molecular structure %READC-ERR: atom 58 LEU CB not found in molecular structure %READC-ERR: atom 58 LEU 2HB not found in molecular structure %READC-ERR: atom 58 LEU 3HB not found in molecular structure %READC-ERR: atom 58 LEU QB not found in molecular structure %READC-ERR: atom 58 LEU CG not found in molecular structure %READC-ERR: atom 58 LEU HG not found in molecular structure %READC-ERR: atom 58 LEU QD1 not found in molecular structure %READC-ERR: atom 58 LEU QD2 not found in molecular structure %READC-ERR: atom 58 LEU CD1 not found in molecular structure %READC-ERR: atom 58 LEU 1HD1 not found in molecular structure %READC-ERR: atom 58 LEU 2HD1 not found in molecular structure %READC-ERR: atom 58 LEU 3HD1 not found in molecular structure %READC-ERR: atom 58 LEU CD2 not found in molecular structure %READC-ERR: atom 58 LEU 1HD2 not found in molecular structure %READC-ERR: atom 58 LEU 2HD2 not found in molecular structure %READC-ERR: atom 58 LEU 3HD2 not found in molecular structure %READC-ERR: atom 58 LEU QQD not found in molecular structure %READC-ERR: atom 58 LEU C not found in molecular structure %READC-ERR: atom 58 LEU O not found in molecular structure %READC-ERR: atom 59 LYS N not found in molecular structure %READC-ERR: atom 59 LYS HN not found in molecular structure %READC-ERR: atom 59 LYS CA not found in molecular structure %READC-ERR: atom 59 LYS HA not found in molecular structure %READC-ERR: atom 59 LYS CB not found in molecular structure %READC-ERR: atom 59 LYS 2HB not found in molecular structure %READC-ERR: atom 59 LYS 3HB not found in molecular structure %READC-ERR: atom 59 LYS QB not found in molecular structure %READC-ERR: atom 59 LYS CG not found in molecular structure %READC-ERR: atom 59 LYS 2HG not found in molecular structure %READC-ERR: atom 59 LYS 3HG not found in molecular structure %READC-ERR: atom 59 LYS QG not found in molecular structure %READC-ERR: atom 59 LYS CD not found in molecular structure %READC-ERR: atom 59 LYS 2HD not found in molecular structure %READC-ERR: atom 59 LYS 3HD not found in molecular structure %READC-ERR: atom 59 LYS QD not found in molecular structure %READC-ERR: atom 59 LYS CE not found in molecular structure %READC-ERR: atom 59 LYS 2HE not found in molecular structure %READC-ERR: atom 59 LYS 3HE not found in molecular structure %READC-ERR: atom 59 LYS QE not found in molecular structure %READC-ERR: atom 59 LYS NZ not found in molecular structure %READC-ERR: atom 59 LYS 1HZ not found in molecular structure %READC-ERR: atom 59 LYS 2HZ not found in molecular structure %READC-ERR: atom 59 LYS 3HZ not found in molecular structure %READC-ERR: atom 59 LYS QZ not found in molecular structure %READC-ERR: atom 59 LYS C not found in molecular structure %READC-ERR: atom 59 LYS O not found in molecular structure %READC-ERR: atom 60 THR N not found in molecular structure %READC-ERR: atom 60 THR HN not found in molecular structure %READC-ERR: atom 60 THR CA not found in molecular structure %READC-ERR: atom 60 THR HA not found in molecular structure %READC-ERR: atom 60 THR CB not found in molecular structure %READC-ERR: atom 60 THR HB not found in molecular structure %READC-ERR: atom 60 THR QG2 not found in molecular structure %READC-ERR: atom 60 THR OG1 not found in molecular structure %READC-ERR: atom 60 THR HG1 not found in molecular structure %READC-ERR: atom 60 THR CG2 not found in molecular structure %READC-ERR: atom 60 THR 1HG2 not found in molecular structure %READC-ERR: atom 60 THR 2HG2 not found in molecular structure %READC-ERR: atom 60 THR 3HG2 not found in molecular structure %READC-ERR: atom 60 THR C not found in molecular structure %READC-ERR: atom 60 THR O not found in molecular structure %READC-ERR: atom 61 HIS N not found in molecular structure %READC-ERR: atom 61 HIS HN not found in molecular structure %READC-ERR: atom 61 HIS CA not found in molecular structure %READC-ERR: atom 61 HIS HA not found in molecular structure %READC-ERR: atom 61 HIS CB not found in molecular structure %READC-ERR: atom 61 HIS 2HB not found in molecular structure %READC-ERR: atom 61 HIS 3HB not found in molecular structure %READC-ERR: atom 61 HIS QB not found in molecular structure %READC-ERR: atom 61 HIS CG not found in molecular structure %READC-ERR: atom 61 HIS ND1 not found in molecular structure %READC-ERR: atom 61 HIS CD2 not found in molecular structure %READC-ERR: atom 61 HIS HD1 not found in molecular structure %READC-ERR: atom 61 HIS CE1 not found in molecular structure %READC-ERR: atom 61 HIS NE2 not found in molecular structure %READC-ERR: atom 61 HIS HD2 not found in molecular structure %READC-ERR: atom 61 HIS HE1 not found in molecular structure %READC-ERR: atom 61 HIS C not found in molecular structure %READC-ERR: atom 61 HIS O not found in molecular structure %READC-ERR: atom 62 PHE N not found in molecular structure %READC-ERR: atom 62 PHE HN not found in molecular structure %READC-ERR: atom 62 PHE CA not found in molecular structure %READC-ERR: atom 62 PHE HA not found in molecular structure %READC-ERR: atom 62 PHE CB not found in molecular structure %READC-ERR: atom 62 PHE 2HB not found in molecular structure %READC-ERR: atom 62 PHE 3HB not found in molecular structure %READC-ERR: atom 62 PHE QB not found in molecular structure %READC-ERR: atom 62 PHE QD not found in molecular structure %READC-ERR: atom 62 PHE QE not found in molecular structure %READC-ERR: atom 62 PHE QR not found in molecular structure %READC-ERR: atom 62 PHE CG not found in molecular structure %READC-ERR: atom 62 PHE CD1 not found in molecular structure %READC-ERR: atom 62 PHE HD1 not found in molecular structure %READC-ERR: atom 62 PHE CE1 not found in molecular structure %READC-ERR: atom 62 PHE HE1 not found in molecular structure %READC-ERR: atom 62 PHE CZ not found in molecular structure %READC-ERR: atom 62 PHE HZ not found in molecular structure %READC-ERR: atom 62 PHE CE2 not found in molecular structure %READC-ERR: atom 62 PHE HE2 not found in molecular structure %READC-ERR: atom 62 PHE CD2 not found in molecular structure %READC-ERR: atom 62 PHE HD2 not found in molecular structure %READC-ERR: atom 62 PHE C not found in molecular structure %READC-ERR: atom 62 PHE O not found in molecular structure %READC-ERR: atom 63 ARG N not found in molecular structure %READC-ERR: atom 63 ARG HN not found in molecular structure %READC-ERR: atom 63 ARG CA not found in molecular structure %READC-ERR: atom 63 ARG HA not found in molecular structure %READC-ERR: atom 63 ARG CB not found in molecular structure %READC-ERR: atom 63 ARG 2HB not found in molecular structure %READC-ERR: atom 63 ARG 3HB not found in molecular structure %READC-ERR: atom 63 ARG QB not found in molecular structure %READC-ERR: atom 63 ARG CG not found in molecular structure %READC-ERR: atom 63 ARG 2HG not found in molecular structure %READC-ERR: atom 63 ARG 3HG not found in molecular structure %READC-ERR: atom 63 ARG QG not found in molecular structure %READC-ERR: atom 63 ARG CD not found in molecular structure %READC-ERR: atom 63 ARG 2HD not found in molecular structure %READC-ERR: atom 63 ARG 3HD not found in molecular structure %READC-ERR: atom 63 ARG QD not found in molecular structure %READC-ERR: atom 63 ARG NE not found in molecular structure %READC-ERR: atom 63 ARG HE not found in molecular structure %READC-ERR: atom 63 ARG CZ not found in molecular structure %READC-ERR: atom 63 ARG NH1 not found in molecular structure %READC-ERR: atom 63 ARG 1HH1 not found in molecular structure %READC-ERR: atom 63 ARG 2HH1 not found in molecular structure %READC-ERR: atom 63 ARG QH1 not found in molecular structure %READC-ERR: atom 63 ARG NH2 not found in molecular structure %READC-ERR: atom 63 ARG 1HH2 not found in molecular structure %READC-ERR: atom 63 ARG 2HH2 not found in molecular structure %READC-ERR: atom 63 ARG QH2 not found in molecular structure %READC-ERR: atom 63 ARG C not found in molecular structure %READC-ERR: atom 63 ARG O not found in molecular structure %READC-ERR: atom 64 SER N not found in molecular structure %READC-ERR: atom 64 SER HN not found in molecular structure %READC-ERR: atom 64 SER CA not found in molecular structure %READC-ERR: atom 64 SER HA not found in molecular structure %READC-ERR: atom 64 SER CB not found in molecular structure %READC-ERR: atom 64 SER 2HB not found in molecular structure %READC-ERR: atom 64 SER 3HB not found in molecular structure %READC-ERR: atom 64 SER QB not found in molecular structure %READC-ERR: atom 64 SER OG not found in molecular structure %READC-ERR: atom 64 SER HG not found in molecular structure %READC-ERR: atom 64 SER C not found in molecular structure %READC-ERR: atom 64 SER O not found in molecular structure %READC-ERR: atom 65 LYS N not found in molecular structure %READC-ERR: atom 65 LYS HN not found in molecular structure %READC-ERR: atom 65 LYS CA not found in molecular structure %READC-ERR: atom 65 LYS HA not found in molecular structure %READC-ERR: atom 65 LYS CB not found in molecular structure %READC-ERR: atom 65 LYS 2HB not found in molecular structure %READC-ERR: atom 65 LYS 3HB not found in molecular structure %READC-ERR: atom 65 LYS QB not found in molecular structure %READC-ERR: atom 65 LYS CG not found in molecular structure %READC-ERR: atom 65 LYS 2HG not found in molecular structure %READC-ERR: atom 65 LYS 3HG not found in molecular structure %READC-ERR: atom 65 LYS QG not found in molecular structure %READC-ERR: atom 65 LYS CD not found in molecular structure %READC-ERR: atom 65 LYS 2HD not found in molecular structure %READC-ERR: atom 65 LYS 3HD not found in molecular structure %READC-ERR: atom 65 LYS QD not found in molecular structure %READC-ERR: atom 65 LYS CE not found in molecular structure %READC-ERR: atom 65 LYS 2HE not found in molecular structure %READC-ERR: atom 65 LYS 3HE not found in molecular structure %READC-ERR: atom 65 LYS QE not found in molecular structure %READC-ERR: atom 65 LYS NZ not found in molecular structure %READC-ERR: atom 65 LYS 1HZ not found in molecular structure %READC-ERR: atom 65 LYS 2HZ not found in molecular structure %READC-ERR: atom 65 LYS 3HZ not found in molecular structure %READC-ERR: atom 65 LYS QZ not found in molecular structure %READC-ERR: atom 65 LYS C not found in molecular structure %READC-ERR: atom 65 LYS O not found in molecular structure %READC-ERR: atom 66 ASP N not found in molecular structure %READC-ERR: atom 66 ASP HN not found in molecular structure %READC-ERR: atom 66 ASP CA not found in molecular structure %READC-ERR: atom 66 ASP HA not found in molecular structure %READC-ERR: atom 66 ASP CB not found in molecular structure %READC-ERR: atom 66 ASP 2HB not found in molecular structure %READC-ERR: atom 66 ASP 3HB not found in molecular structure %READC-ERR: atom 66 ASP QB not found in molecular structure %READC-ERR: atom 66 ASP CG not found in molecular structure %READC-ERR: atom 66 ASP OD1 not found in molecular structure %READC-ERR: atom 66 ASP OD2 not found in molecular structure %READC-ERR: atom 66 ASP C not found in molecular structure %READC-ERR: atom 66 ASP O not found in molecular structure %READC-ERR: atom 67 HIS N not found in molecular structure %READC-ERR: atom 67 HIS HN not found in molecular structure %READC-ERR: atom 67 HIS CA not found in molecular structure %READC-ERR: atom 67 HIS HA not found in molecular structure %READC-ERR: atom 67 HIS CB not found in molecular structure %READC-ERR: atom 67 HIS 2HB not found in molecular structure %READC-ERR: atom 67 HIS 3HB not found in molecular structure %READC-ERR: atom 67 HIS QB not found in molecular structure %READC-ERR: atom 67 HIS CG not found in molecular structure %READC-ERR: atom 67 HIS ND1 not found in molecular structure %READC-ERR: atom 67 HIS CD2 not found in molecular structure %READC-ERR: atom 67 HIS HD1 not found in molecular structure %READC-ERR: atom 67 HIS CE1 not found in molecular structure %READC-ERR: atom 67 HIS NE2 not found in molecular structure %READC-ERR: atom 67 HIS HD2 not found in molecular structure %READC-ERR: atom 67 HIS HE1 not found in molecular structure %READC-ERR: atom 67 HIS C not found in molecular structure %READC-ERR: atom 67 HIS O not found in molecular structure %READC-ERR: atom 68 LYS N not found in molecular structure %READC-ERR: atom 68 LYS HN not found in molecular structure %READC-ERR: atom 68 LYS CA not found in molecular structure %READC-ERR: atom 68 LYS HA not found in molecular structure %READC-ERR: atom 68 LYS CB 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 QB not found in molecular structure %READC-ERR: atom 68 LYS CG 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 QG not found in molecular structure %READC-ERR: atom 68 LYS CD 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 QD not found in molecular structure %READC-ERR: atom 68 LYS CE 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 QE not found in molecular structure %READC-ERR: atom 68 LYS NZ 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 68 LYS QZ not found in molecular structure %READC-ERR: atom 68 LYS C not found in molecular structure %READC-ERR: atom 68 LYS O not found in molecular structure %READC-ERR: atom 69 LYS N not found in molecular structure %READC-ERR: atom 69 LYS HN not found in molecular structure %READC-ERR: atom 69 LYS CA not found in molecular structure %READC-ERR: atom 69 LYS HA not found in molecular structure %READC-ERR: atom 69 LYS CB not found in molecular structure %READC-ERR: atom 69 LYS 2HB not found in molecular structure %READC-ERR: atom 69 LYS 3HB not found in molecular structure %READC-ERR: atom 69 LYS QB not found in molecular structure %READC-ERR: atom 69 LYS CG not found in molecular structure %READC-ERR: atom 69 LYS 2HG not found in molecular structure %READC-ERR: atom 69 LYS 3HG not found in molecular structure %READC-ERR: atom 69 LYS QG not found in molecular structure %READC-ERR: atom 69 LYS CD not found in molecular structure %READC-ERR: atom 69 LYS 2HD not found in molecular structure %READC-ERR: atom 69 LYS 3HD not found in molecular structure %READC-ERR: atom 69 LYS QD not found in molecular structure %READC-ERR: atom 69 LYS CE not found in molecular structure %READC-ERR: atom 69 LYS 2HE not found in molecular structure %READC-ERR: atom 69 LYS 3HE not found in molecular structure %READC-ERR: atom 69 LYS QE not found in molecular structure %READC-ERR: atom 69 LYS NZ not found in molecular structure %READC-ERR: atom 69 LYS 1HZ not found in molecular structure %READC-ERR: atom 69 LYS 2HZ not found in molecular structure %READC-ERR: atom 69 LYS 3HZ not found in molecular structure %READC-ERR: atom 69 LYS QZ not found in molecular structure %READC-ERR: atom 69 LYS C not found in molecular structure %READC-ERR: atom 69 LYS O not found in molecular structure %READC-ERR: atom 70 ARG N not found in molecular structure %READC-ERR: atom 70 ARG HN not found in molecular structure %READC-ERR: atom 70 ARG CA not found in molecular structure %READC-ERR: atom 70 ARG HA not found in molecular structure %READC-ERR: atom 70 ARG CB not found in molecular structure %READC-ERR: atom 70 ARG 2HB not found in molecular structure %READC-ERR: atom 70 ARG 3HB not found in molecular structure %READC-ERR: atom 70 ARG QB not found in molecular structure %READC-ERR: atom 70 ARG CG not found in molecular structure %READC-ERR: atom 70 ARG 2HG not found in molecular structure %READC-ERR: atom 70 ARG 3HG not found in molecular structure %READC-ERR: atom 70 ARG QG not found in molecular structure %READC-ERR: atom 70 ARG CD not found in molecular structure %READC-ERR: atom 70 ARG 2HD not found in molecular structure %READC-ERR: atom 70 ARG 3HD not found in molecular structure %READC-ERR: atom 70 ARG QD not found in molecular structure %READC-ERR: atom 70 ARG NE not found in molecular structure %READC-ERR: atom 70 ARG HE not found in molecular structure %READC-ERR: atom 70 ARG CZ not found in molecular structure %READC-ERR: atom 70 ARG NH1 not found in molecular structure %READC-ERR: atom 70 ARG 1HH1 not found in molecular structure %READC-ERR: atom 70 ARG 2HH1 not found in molecular structure %READC-ERR: atom 70 ARG QH1 not found in molecular structure %READC-ERR: atom 70 ARG NH2 not found in molecular structure %READC-ERR: atom 70 ARG 1HH2 not found in molecular structure %READC-ERR: atom 70 ARG 2HH2 not found in molecular structure %READC-ERR: atom 70 ARG QH2 not found in molecular structure %READC-ERR: atom 70 ARG C not found in molecular structure %READC-ERR: atom 70 ARG O not found in molecular structure %READC-ERR: atom 71 LEU N not found in molecular structure %READC-ERR: atom 71 LEU HN not found in molecular structure %READC-ERR: atom 71 LEU CA not found in molecular structure %READC-ERR: atom 71 LEU HA not found in molecular structure %READC-ERR: atom 71 LEU CB not found in molecular structure %READC-ERR: atom 71 LEU 2HB not found in molecular structure %READC-ERR: atom 71 LEU 3HB not found in molecular structure %READC-ERR: atom 71 LEU QB not found in molecular structure %READC-ERR: atom 71 LEU CG not found in molecular structure %READC-ERR: atom 71 LEU HG not found in molecular structure %READC-ERR: atom 71 LEU QD1 not found in molecular structure %READC-ERR: atom 71 LEU QD2 not found in molecular structure %READC-ERR: atom 71 LEU CD1 not found in molecular structure %READC-ERR: atom 71 LEU 1HD1 not found in molecular structure %READC-ERR: atom 71 LEU 2HD1 not found in molecular structure %READC-ERR: atom 71 LEU 3HD1 not found in molecular structure %READC-ERR: atom 71 LEU CD2 not found in molecular structure %READC-ERR: atom 71 LEU 1HD2 not found in molecular structure %READC-ERR: atom 71 LEU 2HD2 not found in molecular structure %READC-ERR: atom 71 LEU 3HD2 not found in molecular structure %READC-ERR: atom 71 LEU QQD not found in molecular structure %READC-ERR: atom 71 LEU C not found in molecular structure %READC-ERR: atom 71 LEU O not found in molecular structure %READC-ERR: atom 72 LYS N not found in molecular structure %READC-ERR: atom 72 LYS HN not found in molecular structure %READC-ERR: atom 72 LYS CA not found in molecular structure %READC-ERR: atom 72 LYS HA not found in molecular structure %READC-ERR: atom 72 LYS CB not found in molecular structure %READC-ERR: atom 72 LYS 2HB not found in molecular structure %READC-ERR: atom 72 LYS 3HB not found in molecular structure %READC-ERR: atom 72 LYS QB not found in molecular structure %READC-ERR: atom 72 LYS CG not found in molecular structure %READC-ERR: atom 72 LYS 2HG not found in molecular structure %READC-ERR: atom 72 LYS 3HG not found in molecular structure %READC-ERR: atom 72 LYS QG not found in molecular structure %READC-ERR: atom 72 LYS CD not found in molecular structure %READC-ERR: atom 72 LYS 2HD not found in molecular structure %READC-ERR: atom 72 LYS 3HD not found in molecular structure %READC-ERR: atom 72 LYS QD not found in molecular structure %READC-ERR: atom 72 LYS CE not found in molecular structure %READC-ERR: atom 72 LYS 2HE not found in molecular structure %READC-ERR: atom 72 LYS 3HE not found in molecular structure %READC-ERR: atom 72 LYS QE not found in molecular structure %READC-ERR: atom 72 LYS NZ not found in molecular structure %READC-ERR: atom 72 LYS 1HZ not found in molecular structure %READC-ERR: atom 72 LYS 2HZ not found in molecular structure %READC-ERR: atom 72 LYS 3HZ not found in molecular structure %READC-ERR: atom 72 LYS QZ not found in molecular structure %READC-ERR: atom 72 LYS C not found in molecular structure %READC-ERR: atom 72 LYS O not found in molecular structure %READC-ERR: atom 73 GLN N not found in molecular structure %READC-ERR: atom 73 GLN HN not found in molecular structure %READC-ERR: atom 73 GLN CA not found in molecular structure %READC-ERR: atom 73 GLN HA not found in molecular structure %READC-ERR: atom 73 GLN CB not found in molecular structure %READC-ERR: atom 73 GLN 2HB not found in molecular structure %READC-ERR: atom 73 GLN 3HB not found in molecular structure %READC-ERR: atom 73 GLN QB not found in molecular structure %READC-ERR: atom 73 GLN CG not found in molecular structure %READC-ERR: atom 73 GLN 2HG not found in molecular structure %READC-ERR: atom 73 GLN 3HG not found in molecular structure %READC-ERR: atom 73 GLN QG not found in molecular structure %READC-ERR: atom 73 GLN CD not found in molecular structure %READC-ERR: atom 73 GLN OE1 not found in molecular structure %READC-ERR: atom 73 GLN NE2 not found in molecular structure %READC-ERR: atom 73 GLN 1HE2 not found in molecular structure %READC-ERR: atom 73 GLN 2HE2 not found in molecular structure %READC-ERR: atom 73 GLN QE2 not found in molecular structure %READC-ERR: atom 73 GLN C not found in molecular structure %READC-ERR: atom 73 GLN O not found in molecular structure %READC-ERR: atom 74 LEU N not found in molecular structure %READC-ERR: atom 74 LEU HN not found in molecular structure %READC-ERR: atom 74 LEU CA not found in molecular structure %READC-ERR: atom 74 LEU HA not found in molecular structure %READC-ERR: atom 74 LEU CB not found in molecular structure %READC-ERR: atom 74 LEU 2HB not found in molecular structure %READC-ERR: atom 74 LEU 3HB not found in molecular structure %READC-ERR: atom 74 LEU QB not found in molecular structure %READC-ERR: atom 74 LEU CG not found in molecular structure %READC-ERR: atom 74 LEU HG not found in molecular structure %READC-ERR: atom 74 LEU QD1 not found in molecular structure %READC-ERR: atom 74 LEU QD2 not found in molecular structure %READC-ERR: atom 74 LEU CD1 not found in molecular structure %READC-ERR: atom 74 LEU 1HD1 not found in molecular structure %READC-ERR: atom 74 LEU 2HD1 not found in molecular structure %READC-ERR: atom 74 LEU 3HD1 not found in molecular structure %READC-ERR: atom 74 LEU CD2 not found in molecular structure %READC-ERR: atom 74 LEU 1HD2 not found in molecular structure %READC-ERR: atom 74 LEU 2HD2 not found in molecular structure %READC-ERR: atom 74 LEU 3HD2 not found in molecular structure %READC-ERR: atom 74 LEU QQD not found in molecular structure %READC-ERR: atom 74 LEU C not found in molecular structure %READC-ERR: atom 74 LEU O not found in molecular structure %READC-ERR: atom 75 SER N not found in molecular structure %READC-ERR: atom 75 SER HN not found in molecular structure %READC-ERR: atom 75 SER CA not found in molecular structure %READC-ERR: atom 75 SER HA not found in molecular structure %READC-ERR: atom 75 SER CB not found in molecular structure %READC-ERR: atom 75 SER 2HB not found in molecular structure %READC-ERR: atom 75 SER 3HB not found in molecular structure %READC-ERR: atom 75 SER QB not found in molecular structure %READC-ERR: atom 75 SER OG not found in molecular structure %READC-ERR: atom 75 SER HG not found in molecular structure %READC-ERR: atom 75 SER C not found in molecular structure %READC-ERR: atom 75 SER O not found in molecular structure %READC-ERR: atom 76 VAL N not found in molecular structure %READC-ERR: atom 76 VAL HN not found in molecular structure %READC-ERR: atom 76 VAL CA not found in molecular structure %READC-ERR: atom 76 VAL HA not found in molecular structure %READC-ERR: atom 76 VAL CB not found in molecular structure %READC-ERR: atom 76 VAL HB not found in molecular structure %READC-ERR: atom 76 VAL QG1 not found in molecular structure %READC-ERR: atom 76 VAL QG2 not found in molecular structure %READC-ERR: atom 76 VAL CG1 not found in molecular structure %READC-ERR: atom 76 VAL 1HG1 not found in molecular structure %READC-ERR: atom 76 VAL 2HG1 not found in molecular structure %READC-ERR: atom 76 VAL 3HG1 not found in molecular structure %READC-ERR: atom 76 VAL CG2 not found in molecular structure %READC-ERR: atom 76 VAL 1HG2 not found in molecular structure %READC-ERR: atom 76 VAL 2HG2 not found in molecular structure %READC-ERR: atom 76 VAL 3HG2 not found in molecular structure %READC-ERR: atom 76 VAL QQG not found in molecular structure %READC-ERR: atom 76 VAL C not found in molecular structure %READC-ERR: atom 76 VAL O not found in molecular structure %READC-ERR: atom 77 GLU N not found in molecular structure %READC-ERR: atom 77 GLU HN not found in molecular structure %READC-ERR: atom 77 GLU CA not found in molecular structure %READC-ERR: atom 77 GLU HA not found in molecular structure %READC-ERR: atom 77 GLU CB not found in molecular structure %READC-ERR: atom 77 GLU 2HB not found in molecular structure %READC-ERR: atom 77 GLU 3HB not found in molecular structure %READC-ERR: atom 77 GLU QB not found in molecular structure %READC-ERR: atom 77 GLU CG not found in molecular structure %READC-ERR: atom 77 GLU 2HG not found in molecular structure %READC-ERR: atom 77 GLU 3HG not found in molecular structure %READC-ERR: atom 77 GLU QG not found in molecular structure %READC-ERR: atom 77 GLU CD not found in molecular structure %READC-ERR: atom 77 GLU OE1 not found in molecular structure %READC-ERR: atom 77 GLU OE2 not found in molecular structure %READC-ERR: atom 77 GLU C not found in molecular structure %READC-ERR: atom 77 GLU O not found in molecular structure %READC-ERR: atom 78 PRO N not found in molecular structure %READC-ERR: atom 78 PRO CD not found in molecular structure %READC-ERR: atom 78 PRO CA not found in molecular structure %READC-ERR: atom 78 PRO HA not found in molecular structure %READC-ERR: atom 78 PRO CB not found in molecular structure %READC-ERR: atom 78 PRO 2HB not found in molecular structure %READC-ERR: atom 78 PRO 3HB not found in molecular structure %READC-ERR: atom 78 PRO QB not found in molecular structure %READC-ERR: atom 78 PRO CG not found in molecular structure %READC-ERR: atom 78 PRO 2HG not found in molecular structure %READC-ERR: atom 78 PRO 3HG not found in molecular structure %READC-ERR: atom 78 PRO QG not found in molecular structure %READC-ERR: atom 78 PRO 2HD not found in molecular structure %READC-ERR: atom 78 PRO 3HD not found in molecular structure %READC-ERR: atom 78 PRO QD not found in molecular structure %READC-ERR: atom 78 PRO C not found in molecular structure %READC-ERR: atom 78 PRO O not found in molecular structure %READC-ERR: atom 79 TYR N not found in molecular structure %READC-ERR: atom 79 TYR HN not found in molecular structure %READC-ERR: atom 79 TYR CA not found in molecular structure %READC-ERR: atom 79 TYR HA not found in molecular structure %READC-ERR: atom 79 TYR CB not found in molecular structure %READC-ERR: atom 79 TYR 2HB not found in molecular structure %READC-ERR: atom 79 TYR 3HB not found in molecular structure %READC-ERR: atom 79 TYR QB not found in molecular structure %READC-ERR: atom 79 TYR QD not found in molecular structure %READC-ERR: atom 79 TYR QE not found in molecular structure %READC-ERR: atom 79 TYR QR not found in molecular structure %READC-ERR: atom 79 TYR CG not found in molecular structure %READC-ERR: atom 79 TYR CD1 not found in molecular structure %READC-ERR: atom 79 TYR HD1 not found in molecular structure %READC-ERR: atom 79 TYR CE1 not found in molecular structure %READC-ERR: atom 79 TYR HE1 not found in molecular structure %READC-ERR: atom 79 TYR CZ not found in molecular structure %READC-ERR: atom 79 TYR CE2 not found in molecular structure %READC-ERR: atom 79 TYR HE2 not found in molecular structure %READC-ERR: atom 79 TYR CD2 not found in molecular structure %READC-ERR: atom 79 TYR HD2 not found in molecular structure %READC-ERR: atom 79 TYR OH not found in molecular structure %READC-ERR: atom 79 TYR HH not found in molecular structure %READC-ERR: atom 79 TYR C not found in molecular structure %READC-ERR: atom 79 TYR O not found in molecular structure %READC-ERR: atom 80 SER N not found in molecular structure %READC-ERR: atom 80 SER HN not found in molecular structure %READC-ERR: atom 80 SER CA not found in molecular structure %READC-ERR: atom 80 SER HA not found in molecular structure %READC-ERR: atom 80 SER CB not found in molecular structure %READC-ERR: atom 80 SER 2HB not found in molecular structure %READC-ERR: atom 80 SER 3HB not found in molecular structure %READC-ERR: atom 80 SER QB not found in molecular structure %READC-ERR: atom 80 SER OG not found in molecular structure %READC-ERR: atom 80 SER HG not found in molecular structure %READC-ERR: atom 80 SER C not found in molecular structure %READC-ERR: atom 80 SER O not found in molecular structure %READC-ERR: atom 81 GLN N not found in molecular structure %READC-ERR: atom 81 GLN HN not found in molecular structure %READC-ERR: atom 81 GLN CA not found in molecular structure %READC-ERR: atom 81 GLN HA not found in molecular structure %READC-ERR: atom 81 GLN CB not found in molecular structure %READC-ERR: atom 81 GLN 2HB not found in molecular structure %READC-ERR: atom 81 GLN 3HB not found in molecular structure %READC-ERR: atom 81 GLN QB not found in molecular structure %READC-ERR: atom 81 GLN CG not found in molecular structure %READC-ERR: atom 81 GLN 2HG not found in molecular structure %READC-ERR: atom 81 GLN 3HG not found in molecular structure %READC-ERR: atom 81 GLN QG not found in molecular structure %READC-ERR: atom 81 GLN CD not found in molecular structure %READC-ERR: atom 81 GLN OE1 not found in molecular structure %READC-ERR: atom 81 GLN NE2 not found in molecular structure %READC-ERR: atom 81 GLN 1HE2 not found in molecular structure %READC-ERR: atom 81 GLN 2HE2 not found in molecular structure %READC-ERR: atom 81 GLN QE2 not found in molecular structure %READC-ERR: atom 81 GLN C not found in molecular structure %READC-ERR: atom 81 GLN O not found in molecular structure %READC-ERR: atom 82 GLU N not found in molecular structure %READC-ERR: atom 82 GLU HN not found in molecular structure %READC-ERR: atom 82 GLU CA not found in molecular structure %READC-ERR: atom 82 GLU HA not found in molecular structure %READC-ERR: atom 82 GLU CB not found in molecular structure %READC-ERR: atom 82 GLU 2HB not found in molecular structure %READC-ERR: atom 82 GLU 3HB not found in molecular structure %READC-ERR: atom 82 GLU QB not found in molecular structure %READC-ERR: atom 82 GLU CG not found in molecular structure %READC-ERR: atom 82 GLU 2HG not found in molecular structure %READC-ERR: atom 82 GLU 3HG not found in molecular structure %READC-ERR: atom 82 GLU QG not found in molecular structure %READC-ERR: atom 82 GLU CD not found in molecular structure %READC-ERR: atom 82 GLU OE1 not found in molecular structure %READC-ERR: atom 82 GLU OE2 not found in molecular structure %READC-ERR: atom 82 GLU C not found in molecular structure %READC-ERR: atom 82 GLU O not found in molecular structure %READC-ERR: atom 83 GLU N not found in molecular structure %READC-ERR: atom 83 GLU HN not found in molecular structure %READC-ERR: atom 83 GLU CA not found in molecular structure %READC-ERR: atom 83 GLU HA not found in molecular structure %READC-ERR: atom 83 GLU CB 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 QB not found in molecular structure %READC-ERR: atom 83 GLU CG 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 83 GLU QG not found in molecular structure %READC-ERR: atom 83 GLU CD not found in molecular structure %READC-ERR: atom 83 GLU OE1 not found in molecular structure %READC-ERR: atom 83 GLU OE2 not found in molecular structure %READC-ERR: atom 83 GLU C not found in molecular structure %READC-ERR: atom 83 GLU O not found in molecular structure %READC-ERR: atom 84 ALA N not found in molecular structure %READC-ERR: atom 84 ALA HN not found in molecular structure %READC-ERR: atom 84 ALA CA not found in molecular structure %READC-ERR: atom 84 ALA HA not found in molecular structure %READC-ERR: atom 84 ALA QB not found in molecular structure %READC-ERR: atom 84 ALA CB not found in molecular structure %READC-ERR: atom 84 ALA 1HB not found in molecular structure %READC-ERR: atom 84 ALA 2HB not found in molecular structure %READC-ERR: atom 84 ALA 3HB not found in molecular structure %READC-ERR: atom 84 ALA C not found in molecular structure %READC-ERR: atom 84 ALA O not found in molecular structure %READC-ERR: atom 85 GLU N not found in molecular structure %READC-ERR: atom 85 GLU HN not found in molecular structure %READC-ERR: atom 85 GLU CA not found in molecular structure %READC-ERR: atom 85 GLU HA not found in molecular structure %READC-ERR: atom 85 GLU CB 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 QB not found in molecular structure %READC-ERR: atom 85 GLU CG 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 85 GLU QG not found in molecular structure %READC-ERR: atom 85 GLU CD not found in molecular structure %READC-ERR: atom 85 GLU OE1 not found in molecular structure %READC-ERR: atom 85 GLU OE2 not found in molecular structure %READC-ERR: atom 85 GLU C not found in molecular structure %READC-ERR: atom 85 GLU O not found in molecular structure %READC-ERR: atom 86 ARG N not found in molecular structure %READC-ERR: atom 86 ARG HN not found in molecular structure %READC-ERR: atom 86 ARG CA not found in molecular structure %READC-ERR: atom 86 ARG HA not found in molecular structure %READC-ERR: atom 86 ARG CB not found in molecular structure %READC-ERR: atom 86 ARG 2HB not found in molecular structure %READC-ERR: atom 86 ARG 3HB not found in molecular structure %READC-ERR: atom 86 ARG QB not found in molecular structure %READC-ERR: atom 86 ARG CG not found in molecular structure %READC-ERR: atom 86 ARG 2HG not found in molecular structure %READC-ERR: atom 86 ARG 3HG not found in molecular structure %READC-ERR: atom 86 ARG QG not found in molecular structure %READC-ERR: atom 86 ARG CD not found in molecular structure %READC-ERR: atom 86 ARG 2HD not found in molecular structure %READC-ERR: atom 86 ARG 3HD not found in molecular structure %READC-ERR: atom 86 ARG QD not found in molecular structure %READC-ERR: atom 86 ARG NE not found in molecular structure %READC-ERR: atom 86 ARG HE not found in molecular structure %READC-ERR: atom 86 ARG CZ not found in molecular structure %READC-ERR: atom 86 ARG NH1 not found in molecular structure %READC-ERR: atom 86 ARG 1HH1 not found in molecular structure %READC-ERR: atom 86 ARG 2HH1 not found in molecular structure %READC-ERR: atom 86 ARG QH1 not found in molecular structure %READC-ERR: atom 86 ARG NH2 not found in molecular structure %READC-ERR: atom 86 ARG 1HH2 not found in molecular structure %READC-ERR: atom 86 ARG 2HH2 not found in molecular structure %READC-ERR: atom 86 ARG QH2 not found in molecular structure %READC-ERR: atom 86 ARG C not found in molecular structure %READC-ERR: atom 86 ARG O not found in molecular structure %READC-ERR: atom 87 ALA N not found in molecular structure %READC-ERR: atom 87 ALA HN not found in molecular structure %READC-ERR: atom 87 ALA CA not found in molecular structure %READC-ERR: atom 87 ALA HA not found in molecular structure %READC-ERR: atom 87 ALA QB not found in molecular structure %READC-ERR: atom 87 ALA CB not found in molecular structure %READC-ERR: atom 87 ALA 1HB not found in molecular structure %READC-ERR: atom 87 ALA 2HB not found in molecular structure %READC-ERR: atom 87 ALA 3HB not found in molecular structure %READC-ERR: atom 87 ALA C not found in molecular structure %READC-ERR: atom 87 ALA O not found in molecular structure %READC-ERR: atom 88 ALA N not found in molecular structure %READC-ERR: atom 88 ALA HN not found in molecular structure %READC-ERR: atom 88 ALA CA not found in molecular structure %READC-ERR: atom 88 ALA HA not found in molecular structure %READC-ERR: atom 88 ALA QB not found in molecular structure %READC-ERR: atom 88 ALA CB not found in molecular structure %READC-ERR: atom 88 ALA 1HB not found in molecular structure %READC-ERR: atom 88 ALA 2HB not found in molecular structure %READC-ERR: atom 88 ALA 3HB not found in molecular structure %READC-ERR: atom 88 ALA C not found in molecular structure %READC-ERR: atom 88 ALA O not found in molecular structure %READC-ERR: atom 89 GLY N not found in molecular structure %READC-ERR: atom 89 GLY HN not found in molecular structure %READC-ERR: atom 89 GLY CA not found in molecular structure %READC-ERR: atom 89 GLY 1HA not found in molecular structure %READC-ERR: atom 89 GLY 2HA not found in molecular structure %READC-ERR: atom 89 GLY QA not found in molecular structure %READC-ERR: atom 89 GLY C not found in molecular structure %READC-ERR: atom 89 GLY O not found in molecular structure %READC-ERR: atom 90 MET N not found in molecular structure %READC-ERR: atom 90 MET HN not found in molecular structure %READC-ERR: atom 90 MET CA not found in molecular structure %READC-ERR: atom 90 MET HA not found in molecular structure %READC-ERR: atom 90 MET CB not found in molecular structure %READC-ERR: atom 90 MET 2HB not found in molecular structure %READC-ERR: atom 90 MET 3HB not found in molecular structure %READC-ERR: atom 90 MET QB not found in molecular structure %READC-ERR: atom 90 MET CG not found in molecular structure %READC-ERR: atom 90 MET 2HG not found in molecular structure %READC-ERR: atom 90 MET 3HG not found in molecular structure %READC-ERR: atom 90 MET QG not found in molecular structure %READC-ERR: atom 90 MET SD not found in molecular structure %READC-ERR: atom 90 MET QE not found in molecular structure %READC-ERR: atom 90 MET CE not found in molecular structure %READC-ERR: atom 90 MET 1HE not found in molecular structure %READC-ERR: atom 90 MET 2HE not found in molecular structure %READC-ERR: atom 90 MET 3HE not found in molecular structure %READC-ERR: atom 90 MET C not found in molecular structure %READC-ERR: atom 90 MET O not found in molecular structure %READC-ERR: atom 91 GLY N not found in molecular structure %READC-ERR: atom 91 GLY HN not found in molecular structure %READC-ERR: atom 91 GLY CA not found in molecular structure %READC-ERR: atom 91 GLY 1HA not found in molecular structure %READC-ERR: atom 91 GLY 2HA not found in molecular structure %READC-ERR: atom 91 GLY QA not found in molecular structure %READC-ERR: atom 91 GLY C not found in molecular structure %READC-ERR: atom 91 GLY O not found in molecular structure %READC-ERR: atom 92 SER N not found in molecular structure %READC-ERR: atom 92 SER HN not found in molecular structure %READC-ERR: atom 92 SER CA not found in molecular structure %READC-ERR: atom 92 SER HA not found in molecular structure %READC-ERR: atom 92 SER CB not found in molecular structure %READC-ERR: atom 92 SER 2HB not found in molecular structure %READC-ERR: atom 92 SER 3HB not found in molecular structure %READC-ERR: atom 92 SER QB not found in molecular structure %READC-ERR: atom 92 SER OG not found in molecular structure %READC-ERR: atom 92 SER HG not found in molecular structure %READC-ERR: atom 92 SER C not found in molecular structure %READC-ERR: atom 92 SER O not found in molecular structure %READC-ERR: atom 93 TYR N not found in molecular structure %READC-ERR: atom 93 TYR HN not found in molecular structure %READC-ERR: atom 93 TYR CA not found in molecular structure %READC-ERR: atom 93 TYR HA not found in molecular structure %READC-ERR: atom 93 TYR CB not found in molecular structure %READC-ERR: atom 93 TYR 2HB not found in molecular structure %READC-ERR: atom 93 TYR 3HB not found in molecular structure %READC-ERR: atom 93 TYR QB not found in molecular structure %READC-ERR: atom 93 TYR QD not found in molecular structure %READC-ERR: atom 93 TYR QE not found in molecular structure %READC-ERR: atom 93 TYR QR not found in molecular structure %READC-ERR: atom 93 TYR CG not found in molecular structure %READC-ERR: atom 93 TYR CD1 not found in molecular structure %READC-ERR: atom 93 TYR HD1 not found in molecular structure %READC-ERR: atom 93 TYR CE1 not found in molecular structure %READC-ERR: atom 93 TYR HE1 not found in molecular structure %READC-ERR: atom 93 TYR CZ not found in molecular structure %READC-ERR: atom 93 TYR CE2 not found in molecular structure %READC-ERR: atom 93 TYR HE2 not found in molecular structure %READC-ERR: atom 93 TYR CD2 not found in molecular structure %READC-ERR: atom 93 TYR HD2 not found in molecular structure %READC-ERR: atom 93 TYR OH not found in molecular structure %READC-ERR: atom 93 TYR HH not found in molecular structure %READC-ERR: atom 93 TYR C not found in molecular structure %READC-ERR: atom 93 TYR O not found in molecular structure %READC-ERR: atom 94 VAL N not found in molecular structure %READC-ERR: atom 94 VAL HN not found in molecular structure %READC-ERR: atom 94 VAL CA not found in molecular structure %READC-ERR: atom 94 VAL HA not found in molecular structure %READC-ERR: atom 94 VAL CB not found in molecular structure %READC-ERR: atom 94 VAL HB not found in molecular structure %READC-ERR: atom 94 VAL QG1 not found in molecular structure %READC-ERR: atom 94 VAL QG2 not found in molecular structure %READC-ERR: atom 94 VAL CG1 not found in molecular structure %READC-ERR: atom 94 VAL 1HG1 not found in molecular structure %READC-ERR: atom 94 VAL 2HG1 not found in molecular structure %READC-ERR: atom 94 VAL 3HG1 not found in molecular structure %READC-ERR: atom 94 VAL CG2 not found in molecular structure %READC-ERR: atom 94 VAL 1HG2 not found in molecular structure %READC-ERR: atom 94 VAL 2HG2 not found in molecular structure %READC-ERR: atom 94 VAL 3HG2 not found in molecular structure %READC-ERR: atom 94 VAL QQG not found in molecular structure %READC-ERR: atom 94 VAL C not found in molecular structure %READC-ERR: atom 94 VAL O not found in molecular structure COOR>END CNSsolve>parameter @TOPPAR:parallhdg5.3.pro end PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end SHOW: sum over selected elements = 523.000000 CNSsolve> CNSsolve> if ( $log_level = verbose ) then CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end CNSsolve> end if CNSsolve> CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1045 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 1035 atoms have been selected out of 1045 CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 1037 atoms have been selected out of 1045 SHOW: sum over selected elements = 1037.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 1037.00 (real) CNSsolve> CNSsolve> !evaluate ($tobuild=0) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 8 atoms have been selected out of 1045 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 1037 atoms have been selected out of 1045 SHOW: sum over selected elements = 1037.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 1037.00 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 67 atoms have been selected out of 1045 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 15.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 29.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 43.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 53.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 68.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 88.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 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 $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 114.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 126.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 145.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 159.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 166.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 173.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 180.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 199.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 217.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 241.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 252.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 271.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 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 $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 292.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 302.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 326.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 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 $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 367.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 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 $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 398.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 409.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 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 $id) and known) SELRPN: 10 atoms have been selected out of 1045 SHOW: average of selected elements = 3.285400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.28540 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1045 SHOW: average of selected elements = -6.461100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -6.46110 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1045 SHOW: average of selected elements = -4.565800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -4.56580 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 437.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 456.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 478.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 492.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 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 $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 20 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 530.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 554.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 565.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 587.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 12 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 599.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 18 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 617.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 639.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 661.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 685.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 704.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 22 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 726.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 743.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 19 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 762.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 773.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 16 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 16 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 16 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 789.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 804.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 14 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 818.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 839.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 850.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 867.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 882.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 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 $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 907.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 922.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 24 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 946.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 956.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 966.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 973.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 990.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 997.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1008.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 21 atoms have been selected out of 1045 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1029.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.000000E+00 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.000000E+00 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.000000E+00 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 17 atoms have been selected out of 1045 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 $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> CNSsolve> evaluate ($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: 1037 atoms have been selected out of 1045 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 1037 atoms have been selected out of 1045 SELRPN: 1045 atoms have been selected out of 1045 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= 3111 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 1050 exclusions and 0 interactions(1-4) %atoms " -1 -ASP -CB " and " -11 -PRO -N " only 0.08 A apart %atoms " -1 -ASP -CB " and " -54 -GLN -HB1 " only 0.07 A apart %atoms " -1 -ASP -HB1 " and " -5 -GLU -OE1 " only 0.09 A apart %atoms " -1 -ASP -HB1 " and " -38 -LYS -CB " only 0.08 A apart %atoms " -1 -ASP -HB1 " and " -41 -LYS -HA " only 0.09 A apart %atoms " -1 -ASP -HB2 " and " -9 -ASP -OD2 " only 0.09 A apart %atoms " -1 -ASP -HB2 " and " -36 -ARG -HE " only 0.10 A apart %atoms " -1 -ASP -HB2 " and " -57 -ALA -CB " only 0.07 A apart %atoms " -1 -ASP -HB2 " and " -65 -SER -HB1 " only 0.09 A apart %atoms " -1 -ASP -HB2 " and " -66 -TYR -CD2 " only 0.07 A apart %atoms " -1 -ASP -CG " and " -24 -TYR -CD1 " only 0.05 A apart %atoms " -1 -ASP -CG " and " -31 -LEU -HD23" only 0.05 A apart %atoms " -1 -ASP -CG " and " -32 -LYS -HB2 " only 0.05 A apart %atoms " -1 -ASP -CG " and " -61 -ALA -CB " only 0.08 A apart %atoms " -1 -ASP -OD1 " and " -1 -ASP -O " only 0.09 A apart %atoms " -1 -ASP -OD1 " and " -31 -LEU -O " only 0.08 A apart %atoms " -1 -ASP -OD1 " and " -35 -PHE -CZ " only 0.09 A apart %atoms " -1 -ASP -OD1 " and " -61 -ALA -HB2 " only 0.08 A apart %atoms " -1 -ASP -OD2 " and " -5 -GLU -CG " only 0.09 A apart %atoms " -1 -ASP -OD2 " and " -11 -PRO -HA " only 0.06 A apart %atoms " -1 -ASP -OD2 " and " -49 -VAL -HG12" only 0.04 A apart %atoms " -1 -ASP -OD2 " and " -50 -GLU -HN " only 0.09 A apart %atoms " -1 -ASP -C " and " -23 -ARG -HG1 " only 0.09 A apart %atoms " -1 -ASP -C " and " -43 -ARG -HA " only 0.08 A apart %atoms " -1 -ASP -C " and " -43 -ARG -CB " only 0.09 A apart %atoms " -1 -ASP -O " and " -3 -ASN -HA " only 0.09 A apart %atoms " -1 -ASP -O " and " -31 -LEU -O " only 0.04 A apart %atoms " -1 -ASP -O " and " -35 -PHE -CZ " only 0.10 A apart %atoms " -1 -ASP -O " and " -36 -ARG -CA " only 0.10 A apart %atoms " -1 -ASP -O " and " -38 -LYS -HG2 " only 0.10 A apart %atoms " -1 -ASP -O " and " -60 -ALA -CA " only 0.05 A apart %atoms " -1 -ASP -O " and " -66 -TYR -C " only 0.09 A apart %atoms " -1 -ASP -N " and " -26 -ILE -N " only 0.10 A apart %atoms " -1 -ASP -N " and " -35 -PHE -CD2 " only 0.06 A apart %atoms " -1 -ASP -N " and " -40 -HIS -HB2 " only 0.07 A apart %atoms " -1 -ASP -N " and " -58 -GLU -CB " only 0.09 A apart %atoms " -1 -ASP -N " and " -62 -GLY -HN " only 0.08 A apart %atoms " -1 -ASP -HT1 " and " -13 -GLY -O " only 0.04 A apart %atoms " -1 -ASP -HT2 " and " -29 -THR -HB " only 0.09 A apart %atoms " -1 -ASP -HT2 " and " -31 -LEU -HD13" only 0.07 A apart %atoms " -1 -ASP -HT2 " and " -60 -ALA -HB2 " only 0.09 A apart %atoms " -1 -ASP -HT2 " and " -63 -MET -O " only 0.09 A apart %atoms " -1 -ASP -HT2 " and " -66 -TYR -HD1 " only 0.07 A apart %atoms " -1 -ASP -HT3 " and " -41 -LYS -HE2 " only 0.08 A apart %atoms " -1 -ASP -HT3 " and " -45 -LYS -N " only 0.06 A apart %atoms " -1 -ASP -HT3 " and " -45 -LYS -HG2 " only 0.05 A apart %atoms " -1 -ASP -CA " and " -17 -ARG -HB1 " only 0.05 A apart %atoms " -1 -ASP -CA " and " -42 -LYS -HG1 " only 0.09 A apart %atoms " -1 -ASP -CA " and " -47 -LEU -HB2 " only 0.05 A apart %atoms " -1 -ASP -CA " and " -49 -VAL -CG1 " only 0.02 A apart %atoms " -2 -PRO -CA " and " -3 -ASN -HB2 " only 0.07 A apart %atoms " -2 -PRO -CA " and " -34 -HIS -HN " only 0.07 A apart %atoms " -2 -PRO -CA " and " -34 -HIS -C " only 0.09 A apart %atoms " -2 -PRO -CA " and " -38 -LYS -HA " only 0.10 A apart %atoms " -2 -PRO -CA " and " -43 -ARG -HB2 " only 0.10 A apart %atoms " -2 -PRO -HA " and " -37 -SER -CA " only 0.09 A apart %atoms " -2 -PRO -HA " and " -60 -ALA -O " only 0.05 A apart %atoms " -2 -PRO -CB " and " -6 -PHE -CE1 " only 0.07 A apart %atoms " -2 -PRO -CB " and " -18 -CYS -HG " only 0.08 A apart %atoms " -2 -PRO -CB " and " -45 -LYS -HB1 " only 0.09 A apart %atoms " -2 -PRO -HB1 " and " -3 -ASN -N " only 0.05 A apart %atoms " -2 -PRO -HB1 " and " -8 -PRO -C " only 0.03 A apart %atoms " -2 -PRO -HB1 " and " -15 -LEU -CD2 " only 0.09 A apart %atoms " -2 -PRO -HB1 " and " -17 -ARG -NH2 " only 0.09 A apart %atoms " -2 -PRO -HB1 " and " -29 -THR -HB " only 0.10 A apart %atoms " -2 -PRO -HB1 " and " -50 -GLU -OE2 " only 0.08 A apart %atoms " -2 -PRO -HB1 " and " -58 -GLU -HB1 " only 0.09 A apart %atoms " -2 -PRO -HB1 " and " -58 -GLU -O " only 0.08 A apart %atoms " -2 -PRO -HB2 " and " -41 -LYS -HN " only 0.09 A apart %atoms " -2 -PRO -CG " and " -31 -LEU -HD13" only 0.08 A apart %atoms " -2 -PRO -CG " and " -32 -LYS -C " only 0.10 A apart %atoms " -2 -PRO -CG " and " -36 -ARG -HD2 " only 0.06 A apart %atoms " -2 -PRO -CG " and " -43 -ARG -HG2 " only 0.08 A apart %atoms " -2 -PRO -CG " and " -45 -LYS -HB2 " only 0.06 A apart %atoms " -2 -PRO -CG " and " -47 -LEU -O " only 0.02 A apart %atoms " -2 -PRO -CG " and " -51 -PRO -HA " only 0.06 A apart %atoms " -2 -PRO -CG " and " -66 -TYR -HD1 " only 0.10 A apart %atoms " -2 -PRO -HG1 " and " -17 -ARG -CA " only 0.06 A apart %atoms " -2 -PRO -HG1 " and " -40 -HIS -HD1 " only 0.09 A apart %atoms " -2 -PRO -HG1 " and " -50 -GLU -HG2 " only 0.07 A apart %atoms " -2 -PRO -HG2 " and " -6 -PHE -HB2 " only 0.03 A apart %atoms " -2 -PRO -HG2 " and " -9 -ASP -C " only 0.09 A apart %atoms " -2 -PRO -HG2 " and " -21 -CYS -HN " only 0.09 A apart %atoms " -2 -PRO -HG2 " and " -28 -SER -HB2 " only 0.08 A apart %atoms " -2 -PRO -CD " and " -23 -ARG -NH2 " only 0.09 A apart %atoms " -2 -PRO -CD " and " -35 -PHE -HE2 " only 0.09 A apart %atoms " -2 -PRO -CD " and " -42 -LYS -HE1 " only 0.07 A apart %atoms " -2 -PRO -CD " and " -48 -SER -CB " only 0.08 A apart %atoms " -2 -PRO -HD1 " and " -6 -PHE -CD1 " only 0.07 A apart %atoms " -2 -PRO -HD1 " and " -6 -PHE -HZ " only 0.08 A apart %atoms " -2 -PRO -HD1 " and " -20 -ALA -HB1 " only 0.08 A apart %atoms " -2 -PRO -HD1 " and " -28 -SER -HA " only 0.06 A apart %atoms " -2 -PRO -HD1 " and " -41 -LYS -CA " only 0.09 A apart %atoms " -2 -PRO 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only 0.03 A apart %atoms " -28 -SER -HB2 " and " -55 -GLU -N " only 0.10 A apart %atoms " -28 -SER -HB2 " and " -66 -TYR -HB1 " only 0.08 A apart %atoms " -28 -SER -OG " and " -45 -LYS -HZ2 " only 0.09 A apart %atoms " -28 -SER -OG " and " -47 -LEU -C " only 0.05 A apart %atoms " -28 -SER -OG " and " -56 -GLU -N " only 0.09 A apart %atoms " -28 -SER -HG " and " -52 -TYR -N " only 0.09 A apart %atoms " -28 -SER -HG " and " -58 -GLU -HB2 " only 0.09 A apart %atoms " -28 -SER -C " and " -54 -GLN -C " only 0.09 A apart %atoms " -28 -SER -C " and " -59 -ARG -CZ " only 0.07 A apart %atoms " -29 -THR -N " and " -43 -ARG -O " only 0.07 A apart %atoms " -29 -THR -N " and " -63 -MET -HA " only 0.09 A apart %atoms " -29 -THR -CA " and " -33 -THR -CB " only 0.06 A apart %atoms " -29 -THR -HA " and " -44 -LEU -HD22" only 0.06 A apart %atoms " -29 -THR -CB " and " -46 -GLN -HN " only 0.09 A apart %atoms " -29 -THR -CB " and " -46 -GLN -O " only 0.09 A apart %atoms " -29 -THR -CB " and " -66 -TYR -CA 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" and " -53 -SER -HB2 " only 0.03 A apart %atoms " -48 -SER -HA " and " -56 -GLU -CG " only 0.07 A apart %atoms " -48 -SER -HA " and " -60 -ALA -HB1 " only 0.09 A apart %atoms " -48 -SER -HA " and " -63 -MET -HE1 " only 0.05 A apart %atoms " -48 -SER -CB " and " -56 -GLU -CA " only 0.07 A apart %atoms " -48 -SER -HB1 " and " -56 -GLU -C " only 0.06 A apart %atoms " -48 -SER -HB2 " and " -60 -ALA -N " only 0.08 A apart %atoms " -48 -SER -OG " and " -54 -GLN -HG1 " only 0.06 A apart %atoms " -48 -SER -HG " and " -58 -GLU -CD " only 0.06 A apart %atoms " -48 -SER -O " and " -60 -ALA -CB " only 0.09 A apart %atoms " -48 -SER -O " and " -65 -SER -CA " only 0.07 A apart %atoms " -48 -SER -O " and " -66 -TYR -O " only 0.09 A apart %atoms " -49 -VAL -HN " and " -65 -SER -O " only 0.07 A apart %atoms " -49 -VAL -CA " and " -56 -GLU -HB2 " only 0.07 A apart %atoms " -49 -VAL -HA " and " -54 -GLN -OE1 " only 0.08 A apart %atoms " -49 -VAL -HA " and " -61 -ALA -C " only 0.05 A apart %atoms " -49 -VAL -CB " and " -52 -TYR -HE1 " only 0.08 A apart %atoms " -49 -VAL -CB " and " -65 -SER -C " only 0.09 A apart %atoms " -49 -VAL -CG2 " and " -54 -GLN -CB " only 0.10 A apart %atoms " -49 -VAL -CG2 " and " -67 -VAL -OT1 " only 0.08 A apart %atoms " -49 -VAL -HG21" and " -56 -GLU -C " only 0.09 A apart %atoms " -49 -VAL -HG21" and " -67 -VAL -OT1 " only 0.10 A apart %atoms " -49 -VAL -HG23" and " -52 -TYR -CE1 " only 0.09 A apart %atoms " -49 -VAL -HG23" and " -67 -VAL -HG23" only 0.09 A apart %atoms " -49 -VAL -C " and " -56 -GLU -HB1 " only 0.08 A apart %atoms " -49 -VAL -C " and " -58 -GLU -N " only 0.10 A apart %atoms " -49 -VAL -C " and " -59 -ARG -HE " only 0.09 A apart %atoms " -49 -VAL -O " and " -61 -ALA -CA " only 0.09 A apart %atoms " -49 -VAL -O " and " -62 -GLY -C " only 0.09 A apart %atoms " -50 -GLU -HN " and " -58 -GLU -CG " only 0.08 A apart %atoms " -50 -GLU -CA " and " -66 -TYR -HE1 " only 0.06 A apart %atoms " -50 -GLU -HB2 " and " -62 -GLY -HA2 " only 0.09 A apart %atoms " -50 -GLU -CG " and " -62 -GLY -HA2 " only 0.09 A apart %atoms " -50 -GLU -HG1 " and " -56 -GLU -OE2 " only 0.05 A apart %atoms " -50 -GLU -HG2 " and " -57 -ALA -HB2 " only 0.07 A apart %atoms " -50 -GLU -OE1 " and " -60 -ALA -HB3 " only 0.08 A apart %atoms " -50 -GLU -OE2 " and " -54 -GLN -HE21" only 0.10 A apart %atoms " -50 -GLU -C " and " -63 -MET -HE2 " only 0.08 A apart %atoms " -50 -GLU -C " and " -64 -GLY -HA1 " only 0.08 A apart %atoms " -50 -GLU -O " and " -54 -GLN -C " only 0.08 A apart %atoms " -50 -GLU -O " and " -55 -GLU -HB2 " only 0.05 A apart %atoms " -50 -GLU -O " and " -55 -GLU -OE1 " only 0.09 A apart %atoms " -50 -GLU -O " and " -67 -VAL -HG12" only 0.08 A apart %atoms " -51 -PRO -CA " and " -58 -GLU -HN " only 0.09 A apart %atoms " -51 -PRO -CB " and " -67 -VAL -N " only 0.04 A apart %atoms " -51 -PRO -HB2 " and " -57 -ALA -O " only 0.06 A apart %atoms " -51 -PRO -HB2 " and " -64 -GLY -CA " only 0.05 A apart %atoms " -51 -PRO -CG " and " -63 -MET -HE3 " only 0.02 A apart %atoms " -51 -PRO -HG1 " and " -59 -ARG -HH22" only 0.08 A apart %atoms " -51 -PRO -HG1 " and " -62 -GLY -CA " only 0.06 A apart %atoms " -51 -PRO -HG2 " and " -53 -SER -HG " only 0.09 A apart %atoms " -51 -PRO -HG2 " and " -59 -ARG -CB " only 0.05 A apart %atoms " -51 -PRO -C " and " -61 -ALA -HB3 " only 0.10 A apart %atoms " -52 -TYR -N " and " -58 -GLU -CG " only 0.08 A apart %atoms " -52 -TYR -HB2 " and " -64 -GLY -HA2 " only 0.09 A apart %atoms " -52 -TYR -CD1 " and " -67 -VAL -HG11" only 0.01 A apart %atoms " -52 -TYR -HD1 " and " -63 -MET -HN " only 0.06 A apart %atoms " -52 -TYR -CD2 " and " -63 -MET -CG " only 0.10 A apart %atoms " -52 -TYR -CE1 " and " -66 -TYR -CE1 " only 0.06 A apart %atoms " -52 -TYR -HE1 " and " -53 -SER -HN " only 0.06 A apart %atoms " -52 -TYR -HE1 " and " -54 -GLN -HN " only 0.10 A apart %atoms " -52 -TYR -CE2 " and " -56 -GLU -CG " only 0.08 A apart %atoms " -52 -TYR -CE2 " and " -64 -GLY -O " only 0.07 A apart %atoms " -52 -TYR -CE2 " and " -67 -VAL -CG1 " only 0.08 A apart %atoms " -52 -TYR -O " and " -54 -GLN -CA " only 0.08 A apart %atoms " -52 -TYR -O " and " -55 -GLU -CB " only 0.03 A apart %atoms " -52 -TYR -O " and " -56 -GLU -HB2 " only 0.10 A apart %atoms " -52 -TYR -O " and " -60 -ALA -N " only 0.09 A apart %atoms " -53 -SER -HB1 " and " -54 -GLN -HA " only 0.08 A apart %atoms " -53 -SER -HB2 " and " -56 -GLU -CG " only 0.09 A apart %atoms " -53 -SER -HB2 " and " -63 -MET -HE1 " only 0.08 A apart %atoms " -53 -SER -OG " and " -55 -GLU -N " only 0.08 A apart %atoms " -53 -SER -C " and " -60 -ALA -HA " only 0.03 A apart %atoms " -53 -SER -C " and " -67 -VAL -HG21" only 0.07 A apart %atoms " -53 -SER -O " and " -67 -VAL -HG13" only 0.04 A apart %atoms " -54 -GLN -N " and " -54 -GLN -O " only 0.08 A apart %atoms " -54 -GLN -CA " and " -55 -GLU -CB " only 0.07 A apart %atoms " -54 -GLN -CA " and " -58 -GLU -C " only 0.07 A apart %atoms " -54 -GLN -HA " and " -57 -ALA -CA " only 0.09 A apart %atoms " -54 -GLN -HB2 " and " -66 -TYR -CZ " only 0.09 A apart %atoms " -54 -GLN -CG " and " -60 -ALA -HB2 " only 0.10 A apart %atoms " -54 -GLN -HG1 " and " -59 -ARG -HD1 " only 0.09 A apart %atoms " -54 -GLN -HG1 " and " -66 -TYR -CE2 " only 0.09 A apart %atoms " -54 -GLN -CD " and " -57 -ALA -CB " only 0.08 A apart %atoms " -54 -GLN -CD " and " -65 -SER -HB1 " only 0.07 A apart %atoms " -54 -GLN -CD " and " -66 -TYR -HA " only 0.08 A apart %atoms " -54 -GLN -OE1 " and " -61 -ALA -C " only 0.05 A apart %atoms " -54 -GLN -HE21" and " -58 -GLU -HG1 " only 0.09 A apart %atoms " -54 -GLN -HE21" and " -59 -ARG -N " only 0.10 A apart %atoms " -55 -GLU -HN " and " -60 -ALA -HB3 " only 0.07 A apart %atoms " -55 -GLU -CA " and " -65 -SER -C " only 0.09 A apart %atoms " -55 -GLU -CB " and " -60 -ALA -N " only 0.09 A apart %atoms " -55 -GLU -HB1 " and " -66 -TYR -HD2 " only 0.07 A apart %atoms " -55 -GLU -HB2 " and " -55 -GLU -OE1 " only 0.05 A apart %atoms " -55 -GLU -HB2 " and " -56 -GLU -C " only 0.10 A apart %atoms " -55 -GLU -HB2 " and " -67 -VAL -HG12" only 0.06 A apart %atoms " -55 -GLU -CG " and " -56 -GLU -HG2 " only 0.09 A apart %atoms " -55 -GLU -O " and " -67 -VAL -HG12" only 0.10 A apart %atoms " -56 -GLU -HA " and " -63 -MET -SD " only 0.06 A apart %atoms " -56 -GLU -HA " and " -64 -GLY -N " only 0.10 A apart %atoms " -56 -GLU -CB " and " -59 -ARG -HG2 " only 0.08 A apart %atoms " -56 -GLU -HB1 " and " -59 -ARG -HE " only 0.04 A apart %atoms " -56 -GLU -CG " and " -63 -MET -HE1 " only 0.05 A apart %atoms " -56 -GLU -HG2 " and " -57 -ALA -HA " only 0.07 A apart %atoms " -56 -GLU -CD " and " -59 -ARG -CD " only 0.08 A apart %atoms " -57 -ALA -N " and " -64 -GLY -N " only 0.08 A apart %atoms " -57 -ALA -CA " and " -64 -GLY -HA2 " only 0.05 A apart %atoms " -57 -ALA -HA " and " -63 -MET -CE " only 0.07 A apart %atoms " -57 -ALA -CB " and " -65 -SER -HB1 " only 0.04 A apart %atoms " -57 -ALA -CB " and " -66 -TYR -CD2 " only 0.05 A apart %atoms " -57 -ALA -HB1 " and " -59 -ARG -HH12" only 0.07 A apart %atoms " -57 -ALA -HB3 " and " -66 -TYR -HH " only 0.10 A apart %atoms " -57 -ALA -C " and " -59 -ARG -CZ " only 0.09 A apart %atoms " -57 -ALA -C " and " -63 -MET -CB " only 0.06 A apart %atoms " -57 -ALA -O " and " -64 -GLY -CA " only 0.07 A apart %atoms " -58 -GLU -CA " and " -58 -GLU -OE1 " only 0.09 A apart %atoms " -58 -GLU -CA " and " -66 -TYR -CD2 " only 0.09 A apart %atoms " -58 -GLU -HB1 " and " -58 -GLU -HG1 " only 0.05 A apart %atoms " -58 -GLU -HB1 " and " -58 -GLU -O " only 0.04 A apart %atoms " -58 -GLU -HG1 " and " -58 -GLU -O " only 0.08 A apart %atoms " -58 -GLU -HG1 " and " -59 -ARG -CG " only 0.06 A apart %atoms " -59 -ARG -HB2 " and " -59 -ARG -NH2 " only 0.08 A apart %atoms " -59 -ARG -HB2 " and " -67 -VAL -HG22" only 0.07 A apart %atoms " -59 -ARG -HD1 " and " -66 -TYR -CE2 " only 0.08 A apart %atoms " -59 -ARG -HD2 " and " -67 -VAL -HG22" only 0.07 A apart %atoms " -59 -ARG -NE " and " -59 -ARG -HH11" only 0.04 A apart %atoms " -59 -ARG -NH1 " and " -59 -ARG -C " only 0.08 A apart %atoms " -59 -ARG -NH2 " and " -67 -VAL -HG22" only 0.07 A apart %atoms " -59 -ARG -O " and " -63 -MET -HE2 " only 0.06 A apart %atoms " -60 -ALA -HN " and " -63 -MET -CE " only 0.04 A apart %atoms " -60 -ALA -HA " and " -67 -VAL -HG21" only 0.08 A apart %atoms " -60 -ALA -CB " and " -65 -SER -CA " only 0.09 A apart %atoms " -60 -ALA -HB1 " and " -63 -MET -HE1 " only 0.09 A apart %atoms " -60 -ALA -HB1 " and " -64 -GLY -O " only 0.10 A apart %atoms " -60 -ALA -O " and " -66 -TYR -CG " only 0.08 A apart %atoms " -63 -MET -HB2 " and " -66 -TYR -CB " only 0.02 A apart %atoms " -63 -MET -HE2 " and " -64 -GLY -HA1 " only 0.09 A apart %atoms " -63 -MET -O " and " -66 -TYR -HD1 " only 0.08 A apart %atoms " -64 -GLY -HN " and " -66 -TYR -HA " only 0.09 A apart %atoms " -64 -GLY -O " and " -67 -VAL -CG1 " only 0.10 A apart %atoms " -65 -SER -HN " and " -65 -SER -HG " only 0.09 A apart %atoms " -65 -SER -HB1 " and " -66 -TYR -CD2 " only 0.06 A apart NBONDS: found 533265 intra-atom interactions NBONDS: found 1970 nonbonded violations %atoms " -1 -ASP -OD1 " and " -61 -ALA -HB2 " only 0.08 A apart %atoms " -1 -ASP -O " and " -31 -LEU -O " only 0.07 A apart %atoms " -1 -ASP -O " and " -60 -ALA -CA " only 0.04 A apart %atoms " -1 -ASP -N " and " -33 -THR -HG23" only 0.06 A apart %atoms " -1 -ASP -CA " and " -49 -VAL -CG1 " only 0.04 A apart %atoms " -2 -PRO -HB2 " and " -35 -PHE -CD2 " only 0.07 A apart %atoms " -2 -PRO -HG2 " and " -6 -PHE -HB2 " only 0.05 A apart %atoms " -2 -PRO -HD2 " and " -44 -LEU -HD23" only 0.07 A apart %atoms " -3 -ASN -HN " and " -29 -THR -HG1 " only 0.04 A apart %atoms " -3 -ASN -HA " and " -36 -ARG -CA " only 0.07 A apart %atoms " -3 -ASN -HB2 " and " -43 -ARG -HB2 " only 0.08 A apart %atoms " -3 -ASN -CG " and " -6 -PHE -N " only 0.07 A apart %atoms " -3 -ASN -HD21" and " -23 -ARG -HH22" only 0.07 A apart %atoms " -4 -ALA -HN " and " -17 -ARG -HH22" only 0.06 A apart %atoms " -5 -GLU -HN " and " -53 -SER -HG " only 0.07 A apart %atoms " -5 -GLU -CA " and " -9 -ASP -HB2 " only 0.04 A apart %atoms " -5 -GLU -CB " and " -21 -CYS -CA " only 0.04 A apart %atoms " -5 -GLU -HG1 " and " -32 -LYS -HE1 " only 0.09 A apart %atoms " -5 -GLU -CD " and " -63 -MET -CG " only 0.04 A apart %atoms " -5 -GLU -O " and " -41 -LYS -HZ3 " only 0.08 A apart %atoms " -6 -PHE -CA " and " -16 -HIS -HB2 " only 0.09 A apart %atoms " -6 -PHE -HA " and " -43 -ARG -HH12" only 0.06 A apart %atoms " -6 -PHE -HA " and " -59 -ARG -HD2 " only 0.06 A apart %atoms " -6 -PHE -HA " and " -67 -VAL -HG22" only 0.05 A apart %atoms " -6 -PHE -HD2 " and " -66 -TYR -CD1 " only 0.07 A apart %atoms " -6 -PHE -HE1 " and " -12 -GLY -HA1 " only 0.05 A apart %atoms " -6 -PHE -HZ " and " -35 -PHE -HE1 " only 0.09 A apart %atoms " -6 -PHE -O " and " -32 -LYS -HB1 " only 0.10 A apart %atoms " -7 -ASP -HN " and " -46 -GLN -HE22" only 0.10 A apart %atoms " -7 -ASP -HN " and " -57 -ALA -CB " only 0.05 A apart %atoms " -7 -ASP -HN " and " -65 -SER -HB1 " only 0.09 A apart %atoms " -7 -ASP -HB2 " and " -36 -ARG -HH12" only 0.08 A apart %atoms " -7 -ASP -OD1 " and " -55 -GLU -CG " only 0.03 A apart %atoms " -7 -ASP -O " and " -11 -PRO -HB1 " only 0.09 A apart %atoms " -8 -PRO -CA " and " -12 -GLY -CA " only 0.07 A apart %atoms " -8 -PRO -HB1 " and " -17 -ARG -HG2 " only 0.08 A apart %atoms " -8 -PRO -HB1 " and " -53 -SER -HG " only 0.09 A apart %atoms " -8 -PRO -HD1 " and " -31 -LEU -HN " only 0.10 A apart %atoms " -8 -PRO -HD2 " and " -60 -ALA -N " only 0.08 A apart %atoms " -9 -ASP -OD1 " and " -28 -SER -O " only 0.04 A apart %atoms " -10 -LEU -N " and " -45 -LYS -HZ2 " only 0.10 A apart %atoms " -10 -LEU -CB " and " -41 -LYS -HB1 " only 0.05 A apart %atoms " -10 -LEU -CB " and " -58 -GLU -CA " only 0.05 A apart %atoms " -10 -LEU -HB2 " and " -44 -LEU -CG " only 0.05 A apart %atoms " -10 -LEU -HD22" and " -19 -LEU -HG " only 0.06 A apart %atoms " -10 -LEU -O " and " -43 -ARG -HH21" only 0.03 A apart %atoms " -10 -LEU -O " and " -44 -LEU -HD11" only 0.09 A apart %atoms " -11 -PRO -HA " and " -49 -VAL -HG12" only 0.07 A apart %atoms " -11 -PRO -HG1 " and " -48 -SER -HA " only 0.06 A apart %atoms " -11 -PRO -HG1 " and " -53 -SER -HB2 " only 0.05 A apart %atoms " -11 -PRO -CD " and " -34 -HIS -CD2 " only 0.08 A apart %atoms " -12 -GLY -N " and " -18 -CYS -HA " only 0.08 A apart %atoms " -12 -GLY -N " and " -46 -GLN -HA " only 0.06 A apart %atoms " -12 -GLY -HA2 " and " -32 -LYS -HZ1 " only 0.08 A apart %atoms " -13 -GLY -HN " and " -56 -GLU -HG2 " only 0.02 A apart %atoms " -14 -GLY -N " and " -60 -ALA -C " only 0.10 A apart %atoms " -14 -GLY -HN " and " -24 -TYR -HD2 " only 0.09 A apart %atoms " -14 -GLY -HA1 " and " -31 -LEU -HD22" only 0.06 A apart %atoms " -14 -GLY -HA1 " and " -41 -LYS -HZ2 " only 0.07 A apart %atoms " -14 -GLY -HA2 " and " -16 -HIS -HN " only 0.09 A apart %atoms " -14 -GLY -HA2 " and " -23 -ARG -HH22" only 0.08 A apart %atoms " -15 -LEU -N " and " -54 -GLN -HB1 " only 0.08 A apart %atoms " -15 -LEU -HG " and " -36 -ARG -HH11" only 0.07 A apart %atoms " -15 -LEU -CD1 " and " -53 -SER -HN " only 0.07 A apart %atoms " -15 -LEU -HD13" and " -56 -GLU -HG1 " only 0.10 A apart %atoms " -15 -LEU -C " and " -67 -VAL -CA " only 0.09 A apart %atoms " -16 -HIS -HN " and " -23 -ARG -HH22" only 0.10 A apart %atoms " -16 -HIS -HB1 " and " -43 -ARG -HH22" only 0.10 A apart %atoms " -16 -HIS -HB2 " and " -35 -PHE -HA " only 0.10 A apart %atoms " -16 -HIS -CG " and " -46 -GLN -CB " only 0.10 A apart %atoms " -16 -HIS -ND1 " and " -42 -LYS -CD " only 0.09 A apart %atoms " -17 -ARG -HB1 " and " -47 -LEU -HB2 " only 0.07 A apart %atoms " -17 -ARG -HB2 " and " -25 -PHE -HE2 " only 0.09 A apart %atoms " -17 -ARG -HB2 " and " -33 -THR -HB " only 0.03 A apart %atoms " -17 -ARG -HD1 " and " -31 -LEU -N " only 0.10 A apart %atoms " -17 -ARG -NE " and " -49 -VAL -HB " only 0.05 A apart %atoms " -17 -ARG -NE " and " -65 -SER -CB " only 0.05 A apart %atoms " -17 -ARG -HE " and " -52 -TYR -HN " only 0.07 A apart %atoms " -17 -ARG -HH12" and " -28 -SER -N " only 0.04 A apart %atoms " -17 -ARG -HH12" and " -45 -LYS -HZ3 " only 0.08 A apart %atoms " -17 -ARG -NH2 " and " -39 -ASP -HB1 " only 0.08 A apart %atoms " -17 -ARG -NH2 " and " -43 -ARG -HD1 " only 0.10 A apart %atoms " -17 -ARG -NH2 " and " -50 -GLU -OE2 " only 0.10 A apart %atoms " -17 -ARG -HH21" and " -62 -GLY -N " only 0.10 A apart %atoms " -18 -CYS -N " and " -52 -TYR -HA " only 0.09 A apart %atoms " -18 -CYS -HA " and " -43 -ARG -CB " only 0.08 A apart %atoms " -18 -CYS -HA " and " -46 -GLN -HA " only 0.08 A apart %atoms " -18 -CYS -CB " and " -51 -PRO -CB " only 0.06 A apart %atoms " -18 -CYS -CB " and " -67 -VAL -N " only 0.05 A apart %atoms " -18 -CYS -HB1 " and " -42 -LYS -NZ " only 0.02 A apart %atoms " -18 -CYS -HB2 " and " -34 -HIS -CE1 " only 0.10 A apart %atoms " -18 -CYS -O " and " -26 -ILE -CG1 " only 0.10 A apart %atoms " -19 -LEU -CA " and " -28 -SER -HB1 " only 0.05 A apart %atoms " -19 -LEU -HB2 " and " -52 -TYR -HN " only 0.10 A apart %atoms " -19 -LEU -HB2 " and " -52 -TYR -CE1 " only 0.06 A apart %atoms " -19 -LEU -HD12" and " -38 -LYS -HG2 " only 0.09 A apart %atoms " -19 -LEU -HD13" and " -47 -LEU -HD21" only 0.10 A apart %atoms " -19 -LEU -C " and " -40 -HIS -N " only 0.08 A apart %atoms " -19 -LEU -C " and " -49 -VAL -HG23" only 0.02 A apart %atoms " -19 -LEU -O " and " -25 -PHE -CZ " only 0.10 A apart %atoms " -20 -ALA -N " and " -50 -GLU -HA " only 0.06 A apart %atoms " -20 -ALA -HB1 " and " -39 -ASP -HA " only 0.09 A apart %atoms " -20 -ALA -HB2 " and " -56 -GLU -HG1 " only 0.08 A apart %atoms " -20 -ALA -HB3 " and " -42 -LYS -HA " only 0.05 A apart %atoms " -21 -CYS -HA " and " -41 -LYS -HB2 " only 0.07 A apart %atoms " -21 -CYS -HA " and " -54 -GLN -HB2 " only 0.09 A apart %atoms " -21 -CYS -HB1 " and " -46 -GLN -O " only 0.04 A apart %atoms " -21 -CYS -HB2 " and " -42 -LYS -O " only 0.05 A apart %atoms " -21 -CYS -O " and " -57 -ALA -HB2 " only 0.04 A apart %atoms " -22 -ALA -HB2 " and " -24 -TYR -HB1 " only 0.03 A apart %atoms " -23 -ARG -N " and " -23 -ARG -NH1 " only 0.02 A apart %atoms " -23 -ARG -HB2 " and " -29 -THR -HG23" only 0.08 A apart %atoms " -23 -ARG -CZ " and " -39 -ASP -OD1 " only 0.05 A apart %atoms " -23 -ARG -HH11" and " -34 -HIS -HE1 " only 0.05 A apart %atoms " -23 -ARG -HH21" and " -39 -ASP -OD2 " only 0.09 A apart %atoms " -24 -TYR -HA " and " -65 -SER -C " only 0.05 A apart %atoms " -24 -TYR -HB2 " and " -25 -PHE -HE2 " only 0.07 A apart %atoms " -24 -TYR -HD1 " and " -37 -SER -HG " only 0.06 A apart %atoms " -24 -TYR -HD1 " and " -41 -LYS -HZ2 " only 0.08 A apart %atoms " -24 -TYR -HD2 " and " -34 -HIS -HB2 " only 0.05 A apart %atoms " -24 -TYR -CZ " and " -42 -LYS -HZ1 " only 0.07 A apart %atoms " -24 -TYR -OH " and " -55 -GLU -HG1 " only 0.06 A apart %atoms " -25 -PHE -HN " and " -40 -HIS -HD2 " only 0.09 A apart %atoms " -25 -PHE -HA " and " -65 -SER -HA " only 0.08 A apart %atoms " -25 -PHE -C " and " -47 -LEU -CB " only 0.09 A apart %atoms " -26 -ILE -N " and " -53 -SER -HB1 " only 0.07 A apart %atoms " -26 -ILE -HG12" and " -32 -LYS -N " only 0.06 A apart %atoms " -26 -ILE -HG22" and " -47 -LEU -HD12" only 0.10 A apart %atoms " -26 -ILE -HG22" and " -58 -GLU -HA " only 0.09 A apart %atoms " -27 -ASP -HB2 " and " -47 -LEU -CA " only 0.08 A apart %atoms " -27 -ASP -CG " and " -46 -GLN -NE2 " only 0.04 A apart %atoms " -27 -ASP -CG " and " -63 -MET -HE2 " only 0.08 A apart %atoms " -27 -ASP -OD1 " and " -43 -ARG -HN " only 0.08 A apart %atoms " -28 -SER -N " and " -45 -LYS -HZ3 " only 0.06 A apart %atoms " -28 -SER -HB1 " and " -42 -LYS -CA " only 0.07 A apart %atoms " -29 -THR -HB " and " -63 -MET -O " only 0.07 A apart %atoms " -29 -THR -HG21" and " -52 -TYR -HB1 " only 0.08 A apart %atoms " -30 -ASN -HN " and " -30 -ASN -HB1 " only 0.03 A apart %atoms " -31 -LEU -HD11" and " -59 -ARG -HA " only 0.10 A apart %atoms " -31 -LEU -HD21" and " -46 -GLN -HE22" only 0.06 A apart %atoms " -31 -LEU -HD23" and " -32 -LYS -HB2 " only 0.05 A apart %atoms " -32 -LYS -HA " and " -40 -HIS -HB1 " only 0.07 A apart %atoms " -32 -LYS -HB2 " and " -45 -LYS -HZ2 " only 0.10 A apart %atoms " -32 -LYS -HZ3 " and " -33 -THR -HG21" only 0.10 A apart %atoms " -33 -THR -HG23" and " -41 -LYS -HN " only 0.09 A apart %atoms " -33 -THR -C " and " -34 -HIS -HA " only 0.09 A apart %atoms " -34 -HIS -HN " and " -38 -LYS -HA " only 0.04 A apart %atoms " -34 -HIS -HD1 " and " -42 -LYS -HD1 " only 0.07 A apart %atoms " -34 -HIS -HD1 " and " -51 -PRO -CD " only 0.07 A apart %atoms " -34 -HIS -HD2 " and " -64 -GLY -HA2 " only 0.06 A apart %atoms " -34 -HIS -NE2 " and " -41 -LYS -N " only 0.08 A apart %atoms " -35 -PHE -HD1 " and " -41 -LYS -HZ1 " only 0.09 A apart %atoms " -35 -PHE -CZ " and " -63 -MET -HE1 " only 0.07 A apart %atoms " -36 -ARG -HD2 " and " -45 -LYS -HB2 " only 0.07 A apart %atoms " -37 -SER -HB1 " and " -43 -ARG -CZ " only 0.06 A apart %atoms " -37 -SER -HG " and " -41 -LYS -HZ2 " only 0.07 A apart %atoms " -38 -LYS -HN " and " -47 -LEU -HD13" only 0.08 A apart %atoms " -38 -LYS -HE2 " and " -52 -TYR -C " only 0.10 A apart %atoms " -38 -LYS -C " and " -64 -GLY -N " only 0.06 A apart %atoms " -39 -ASP -O " and " -57 -ALA -HB1 " only 0.09 A apart %atoms " -40 -HIS -N " and " -49 -VAL -HG23" only 0.08 A apart %atoms " -40 -HIS -HN " and " -59 -ARG -HH22" only 0.07 A apart %atoms " -40 -HIS -HA " and " -49 -VAL -HG23" only 0.09 A apart %atoms " -40 -HIS -CE1 " and " -41 -LYS -NZ " only 0.05 A apart %atoms " -41 -LYS -HB1 " and " -58 -GLU -CA " only 0.04 A apart %atoms " -41 -LYS -HD2 " and " -43 -ARG -HD1 " only 0.03 A apart %atoms " -41 -LYS -HZ1 " and " -44 -LEU -HB1 " only 0.10 A apart %atoms " -41 -LYS -HZ3 " and " -56 -GLU -OE1 " only 0.10 A apart %atoms " -42 -LYS -HD1 " and " -51 -PRO -CD " only 0.05 A apart %atoms " -43 -ARG -HG2 " and " -45 -LYS -HB2 " only 0.09 A apart %atoms " -43 -ARG -HG2 " and " -51 -PRO -HA " only 0.04 A apart %atoms " -43 -ARG -HD1 " and " -50 -GLU -OE2 " only 0.09 A apart %atoms " -43 -ARG -HH12" and " -67 -VAL -HG22" only 0.03 A apart %atoms " -45 -LYS -HB2 " and " -51 -PRO -HA " only 0.08 A apart %atoms " -45 -LYS -CG " and " -67 -VAL -OT1 " only 0.09 A apart %atoms " -45 -LYS -HE1 " and " -53 -SER -HN " only 0.04 A apart %atoms " -45 -LYS -HE2 " and " -63 -MET -HG2 " only 0.08 A apart %atoms " -46 -GLN -HB2 " and " -66 -TYR -HE1 " only 0.08 A apart %atoms " -46 -GLN -NE2 " and " -63 -MET -HE2 " only 0.08 A apart %atoms " -47 -LEU -HG " and " -49 -VAL -HB " only 0.09 A apart %atoms " -47 -LEU -HD22" and " -50 -GLU -HB2 " only 0.10 A apart %atoms " -48 -SER -HA " and " -53 -SER -HB2 " only 0.05 A apart %atoms " -48 -SER -HA " and " -63 -MET -HE1 " only 0.09 A apart %atoms " -49 -VAL -HB " and " -65 -SER -CB " only 0.10 A apart %atoms " -49 -VAL -HG21" and " -56 -GLU -C " only 0.10 A apart %atoms " -50 -GLU -N " and " -54 -GLN -HE22" only 0.04 A apart %atoms " -50 -GLU -HG1 " and " -56 -GLU -OE2 " only 0.10 A apart %atoms " -51 -PRO -CB " and " -67 -VAL -N " only 0.06 A apart %atoms " -52 -TYR -CD1 " and " -54 -GLN -HE21" only 0.07 A apart %atoms " -52 -TYR -HD1 " and " -63 -MET -HN " only 0.01 A apart %atoms " -52 -TYR -HD2 " and " -66 -TYR -CB " only 0.05 A apart %atoms " -52 -TYR -HE1 " and " -53 -SER -HN " only 0.09 A apart %atoms " -52 -TYR -CE2 " and " -64 -GLY -O " only 0.08 A apart %atoms " -54 -GLN -HN " and " -59 -ARG -CZ " only 0.09 A apart %atoms " -54 -GLN -CD " and " -66 -TYR -HA " only 0.09 A apart %atoms " -54 -GLN -OE1 " and " -61 -ALA -C " only 0.04 A apart %atoms " -54 -GLN -NE2 " and " -58 -GLU -HG2 " only 0.08 A apart %atoms " -55 -GLU -HN " and " -60 -ALA -HB3 " only 0.06 A apart %atoms " -56 -GLU -HB1 " and " -59 -ARG -HE " only 0.05 A apart %atoms " -58 -GLU -HB1 " and " -58 -GLU -HG1 " only 0.09 A apart %atoms " -59 -ARG -HD1 " and " -59 -ARG -HH12" only 0.09 A apart %atoms " -65 -SER -HB1 " and " -66 -TYR -CD2 " only 0.09 A apart NBONDS: found 533776 intra-atom interactions NBONDS: found 202 nonbonded violations %atoms " -25 -PHE -HB2 " and " -28 -SER -N " only 0.08 A apart %atoms " -30 -ASN -HN " and " -30 -ASN -HB1 " only 0.09 A apart NBONDS: found 320018 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -4 -ALA -O " and " -18 -CYS -HN " only 0.10 A apart %atoms " -17 -ARG -HB2 " and " -33 -THR -HB " only 0.07 A apart %atoms " -23 -ARG -N " and " -23 -ARG -NH1 " only 0.07 A apart %atoms " -25 -PHE -HB2 " and " -28 -SER -N " only 0.06 A apart %atoms " -30 -ASN -HN " and " -30 -ASN -HB1 " only 0.06 A apart NBONDS: found 518178 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -16 -HIS -HB1 " and " -41 -LYS -HZ3 " only 0.05 A apart %atoms " -23 -ARG -HH12" and " -34 -HIS -N " only 0.06 A apart %atoms " -25 -PHE -HE2 " and " -27 -ASP -CB " only 0.07 A apart %atoms " -38 -LYS -HG2 " and " -44 -LEU -HD23" only 0.08 A apart NBONDS: found 504718 intra-atom interactions NBONDS: found 4 nonbonded violations NBONDS: found 482342 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =0.23E+08 grad(E)=6261.586 E(BOND)=0.15E+08 E(ANGL)=806923.525 | | E(VDW )=0.77E+07 | ------------------------------------------------------------------------------- %atoms " -5 -GLU -HB1 " and " -51 -PRO -HB2 " only 0.06 A apart %atoms " -15 -LEU -N " and " -17 -ARG -HH12" only 0.09 A apart NBONDS: found 443883 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -12 -GLY -HA2 " and " -22 -ALA -HB3 " only 0.09 A apart %atoms " -33 -THR -HG21" and " -57 -ALA -HN " only 0.09 A apart %atoms " -41 -LYS -HN " and " -43 -ARG -HE " only 0.04 A apart NBONDS: found 429101 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 359148 intra-atom interactions NBONDS: found 332002 intra-atom interactions NBONDS: found 285341 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =0.59E+07 grad(E)=2059.040 E(BOND)=0.27E+07 E(ANGL)=434532.182 | | E(VDW )=0.27E+07 | ------------------------------------------------------------------------------- %atoms " -31 -LEU -HB1 " and " -43 -ARG -HH11" only 0.03 A apart NBONDS: found 252121 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 224345 intra-atom interactions NBONDS: found 208564 intra-atom interactions %atoms " -34 -HIS -HB2 " and " -59 -ARG -HN " only 0.07 A apart NBONDS: found 198904 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 190965 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =0.28E+07 grad(E)=957.396 E(BOND)=0.13E+07 E(ANGL)=227985.625 | | E(VDW )=0.13E+07 | ------------------------------------------------------------------------------- %atoms " -62 -GLY -CA " and " -64 -GLY -N " only 0.09 A apart NBONDS: found 186062 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 181423 intra-atom interactions NBONDS: found 177222 intra-atom interactions %atoms " -6 -PHE -O " and " -42 -LYS -NZ " only 0.07 A apart NBONDS: found 172882 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 167631 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =0.19E+07 grad(E)=631.279 E(BOND)=848094.194 E(ANGL)=165863.778 | | E(VDW )=879388.393 | ------------------------------------------------------------------------------- NBONDS: found 157033 intra-atom interactions NBONDS: found 148265 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =0.14E+07 grad(E)=506.276 E(BOND)=703317.602 E(ANGL)=138730.773 | | E(VDW )=564503.361 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 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)=0.13E+07 E(kin)=936.792 temperature=303.063 | | Etotal =0.13E+07 grad(E)=1484.471 E(BOND)=703317.602 E(ANGL)=138730.773 | | E(IMPR)=492328.110 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=700341.663 E(kin)=283173.000 temperature=91609.859 | | Etotal =417168.663 grad(E)=538.931 E(BOND)=213374.715 E(ANGL)=134967.455 | | E(IMPR)=68826.493 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.58494 0.35728 0.49195 velocity [A/ps] : 0.75841 -2.32079 -0.67473 ang. mom. [amu A/ps] :-182504.95545 -25173.41193 -59846.31510 kin. ener. [Kcal/mol] : 159.03220 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 3111 %atoms " -36 -ARG -HA " and " -36 -ARG -HB1 " only 0.06 A apart NBONDS: found 194869 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -4 -ALA -CA " and " -36 -ARG -HG2 " only 0.03 A apart NBONDS: found 189070 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -17 -ARG -HN " and " -41 -LYS -CB " only 0.09 A apart NBONDS: found 181673 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 175467 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =0.13E+07 grad(E)=697.525 E(BOND)=361484.664 E(ANGL)=138677.773 | | E(IMPR)=63843.056 E(VDW )=734081.077 | ------------------------------------------------------------------------------- NBONDS: found 160016 intra-atom interactions NBONDS: found 143900 intra-atom interactions NBONDS: found 142729 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =998709.791 grad(E)=448.826 E(BOND)=441025.224 E(ANGL)=114483.566 | | E(IMPR)=41350.747 E(VDW )=401850.254 | ------------------------------------------------------------------------------- NBONDS: found 137356 intra-atom interactions NBONDS: found 129852 intra-atom interactions NBONDS: found 130281 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =851138.800 grad(E)=407.768 E(BOND)=423185.957 E(ANGL)=94485.202 | | E(IMPR)=38761.317 E(VDW )=294706.324 | ------------------------------------------------------------------------------- NBONDS: found 122971 intra-atom interactions NBONDS: found 119096 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =774314.994 grad(E)=344.739 E(BOND)=405564.156 E(ANGL)=84758.203 | | E(IMPR)=34500.908 E(VDW )=249491.728 | ------------------------------------------------------------------------------- NBONDS: found 117096 intra-atom interactions NBONDS: found 116116 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =709758.010 grad(E)=441.568 E(BOND)=377305.742 E(ANGL)=80598.214 | | E(IMPR)=33565.323 E(VDW )=218288.730 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 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)=705633.080 E(kin)=961.423 temperature=311.032 | | Etotal =704671.657 grad(E)=326.626 E(BOND)=376652.235 E(ANGL)=78864.786 | | E(IMPR)=30500.504 E(VDW )=218654.132 | ------------------------------------------------------------------------------- NBONDS: found 115793 intra-atom interactions NBONDS: found 115686 intra-atom interactions NBONDS: found 115442 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=660396.233 E(kin)=35148.420 temperature=11370.935 | | Etotal =625247.812 grad(E)=295.636 E(BOND)=333733.280 E(ANGL)=71749.366 | | E(IMPR)=23939.198 E(VDW )=195825.968 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.56891 0.30939 0.53957 velocity [A/ps] : 0.05278 -1.16532 -0.22889 ang. mom. [amu A/ps] :-155233.35059 37604.84090-111529.45941 kin. ener. [Kcal/mol] : 35.02472 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= 3111 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2945 exclusions and 0 interactions(1-4) NBONDS: found 113204 intra-atom interactions NBONDS: found 114067 intra-atom interactions NBONDS: found 117510 intra-atom interactions NBONDS: found 124592 intra-atom interactions NBONDS: found 133495 intra-atom interactions NBONDS: found 144522 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =183041.404 grad(E)=301.639 E(BOND)=91907.838 E(ANGL)=55916.423 | | E(IMPR)=11164.079 E(VDW )=24053.064 | ------------------------------------------------------------------------------- NBONDS: found 152051 intra-atom interactions NBONDS: found 162631 intra-atom interactions NBONDS: found 175323 intra-atom interactions %atoms " -53 -SER -HB2 " and " -59 -ARG -HA " only 0.07 A apart NBONDS: found 185633 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =79403.188 grad(E)=146.413 E(BOND)=20335.625 E(ANGL)=23875.342 | | E(IMPR)=5287.396 E(VDW )=29904.824 | ------------------------------------------------------------------------------- NBONDS: found 190202 intra-atom interactions %atoms " -39 -ASP -OD2 " and " -67 -VAL -HG13" only 0.02 A apart NBONDS: found 192732 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =50271.282 grad(E)=89.621 E(BOND)=9487.604 E(ANGL)=11971.961 | | E(IMPR)=2667.615 E(VDW )=26144.103 | ------------------------------------------------------------------------------- NBONDS: found 194382 intra-atom interactions NBONDS: found 194066 intra-atom interactions %atoms " -5 -GLU -HB1 " and " -59 -ARG -HD2 " only 0.08 A apart NBONDS: found 192152 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =37276.917 grad(E)=79.045 E(BOND)=5624.788 E(ANGL)=8421.009 | | E(IMPR)=2021.323 E(VDW )=21209.797 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 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)=38217.120 E(kin)=940.203 temperature=304.167 | | Etotal =37276.917 grad(E)=79.045 E(BOND)=5624.788 E(ANGL)=8421.009 | | E(IMPR)=2021.323 E(VDW )=21209.797 | ------------------------------------------------------------------------------- NBONDS: found 185209 intra-atom interactions NBONDS: found 177324 intra-atom interactions NBONDS: found 172487 intra-atom interactions NBONDS: found 168752 intra-atom interactions %atoms " -7 -ASP -C " and " -25 -PHE -HB2 " only 0.07 A apart NBONDS: found 165058 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 160717 intra-atom interactions NBONDS: found 155702 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=11727.535 E(kin)=1429.019 temperature=462.305 | | Etotal =10298.516 grad(E)=21.876 E(BOND)=1203.930 E(ANGL)=2631.027 | | E(IMPR)=560.230 E(VDW )=5903.329 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.68970 -0.16144 0.29971 velocity [A/ps] : 0.25868 -0.59415 -0.27519 ang. mom. [amu A/ps] : -49841.66982 1554.21394 -23976.27320 kin. ener. [Kcal/mol] : 12.28481 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= 3111 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2945 exclusions and 0 interactions(1-4) NBONDS: found 154176 intra-atom interactions NBONDS: found 144043 intra-atom interactions NBONDS: found 133133 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =22265.360 grad(E)=46.291 E(BOND)=4812.064 E(ANGL)=5334.311 | | E(DIHE)=558.788 E(IMPR)=1168.849 E(VDW )=10391.348 | ------------------------------------------------------------------------------- NBONDS: found 125305 intra-atom interactions NBONDS: found 121040 intra-atom interactions NBONDS: found 119504 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =15342.114 grad(E)=40.657 E(BOND)=2470.045 E(ANGL)=3396.912 | | E(DIHE)=546.017 E(IMPR)=918.359 E(VDW )=8010.781 | ------------------------------------------------------------------------------- NBONDS: found 118174 intra-atom interactions NBONDS: found 114845 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =10939.318 grad(E)=31.967 E(BOND)=1952.033 E(ANGL)=2944.930 | | E(DIHE)=548.330 E(IMPR)=797.893 E(VDW )=4696.132 | ------------------------------------------------------------------------------- NBONDS: found 111012 intra-atom interactions NBONDS: found 106131 intra-atom interactions NBONDS: found 101228 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =8154.926 grad(E)=31.500 E(BOND)=1507.508 E(ANGL)=2460.425 | | E(DIHE)=529.703 E(IMPR)=657.279 E(VDW )=3000.011 | ------------------------------------------------------------------------------- NBONDS: found 97919 intra-atom interactions NBONDS: found 94337 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =6224.183 grad(E)=29.392 E(BOND)=1177.887 E(ANGL)=2117.882 | | E(DIHE)=517.322 E(IMPR)=552.209 E(VDW )=1858.884 | ------------------------------------------------------------------------------- NBONDS: found 92336 intra-atom interactions NBONDS: found 91624 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =5300.527 grad(E)=27.592 E(BOND)=906.879 E(ANGL)=1728.440 | | E(DIHE)=500.830 E(IMPR)=515.572 E(VDW )=1648.806 | ------------------------------------------------------------------------------- NBONDS: found 91211 intra-atom interactions --------------- cycle= 350 ------ stepsize= -0.0001 ----------------------- | Etotal =4520.554 grad(E)=27.809 E(BOND)=796.305 E(ANGL)=1498.646 | | E(DIHE)=486.552 E(IMPR)=420.787 E(VDW )=1318.264 | ------------------------------------------------------------------------------- NBONDS: found 91587 intra-atom interactions --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =4014.137 grad(E)=25.662 E(BOND)=572.432 E(ANGL)=1263.347 | | E(DIHE)=476.754 E(IMPR)=391.776 E(VDW )=1309.828 | ------------------------------------------------------------------------------- NBONDS: found 91758 intra-atom interactions --------------- cycle= 450 ------ stepsize= 0.0000 ----------------------- | Etotal =3682.305 grad(E)=25.589 E(BOND)=490.996 E(ANGL)=1123.868 | | E(DIHE)=459.074 E(IMPR)=387.631 E(VDW )=1220.735 | ------------------------------------------------------------------------------- NBONDS: found 91433 intra-atom interactions --------------- cycle= 500 ------ stepsize= 0.0000 ----------------------- | Etotal =3369.417 grad(E)=24.389 E(BOND)=426.462 E(ANGL)=991.544 | | E(DIHE)=444.452 E(IMPR)=357.510 E(VDW )=1149.449 | ------------------------------------------------------------------------------- POWELL: STEP number limit. 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: 1037 atoms have been selected out of 1045 CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 1037 atoms have been selected out of 1045 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$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)=4298.546 E(kin)=929.130 temperature=300.585 | | Etotal =3369.417 grad(E)=24.389 E(BOND)=426.462 E(ANGL)=991.544 | | E(DIHE)=444.452 E(IMPR)=357.510 E(VDW )=1149.449 | ------------------------------------------------------------------------------- NBONDS: found 90728 intra-atom interactions NBONDS: found 90469 intra-atom interactions NBONDS: found 89830 intra-atom interactions NBONDS: found 88993 intra-atom interactions NBONDS: found 88320 intra-atom interactions NBONDS: found 87316 intra-atom interactions NBONDS: found 86586 intra-atom interactions NBONDS: found 85980 intra-atom interactions NBONDS: found 85288 intra-atom interactions NBONDS: found 84565 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=3739.928 E(kin)=958.030 temperature=309.934 | | Etotal =2781.898 grad(E)=35.093 E(BOND)=434.921 E(ANGL)=785.364 | | E(DIHE)=434.891 E(IMPR)=299.414 E(VDW )=827.309 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.76748 -0.67613 -0.49777 velocity [A/ps] : 0.11803 -0.90337 -1.52501 ang. mom. [amu A/ps] : -17549.70229 70853.55832 7160.40849 kin. ener. [Kcal/mol] : 28.08886 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= 3111 --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =2282.773 grad(E)=18.525 E(BOND)=260.592 E(ANGL)=591.847 | | E(DIHE)=426.695 E(IMPR)=248.466 E(VDW )=755.172 | ------------------------------------------------------------------------------- NBONDS: found 83832 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =2183.076 grad(E)=18.559 E(BOND)=234.789 E(ANGL)=552.268 | | E(DIHE)=414.226 E(IMPR)=254.977 E(VDW )=726.815 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =2100.426 grad(E)=17.912 E(BOND)=222.081 E(ANGL)=520.067 | | E(DIHE)=400.228 E(IMPR)=243.458 E(VDW )=714.591 | ------------------------------------------------------------------------------- NBONDS: found 83393 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =2012.959 grad(E)=16.621 E(BOND)=210.044 E(ANGL)=482.894 | | E(DIHE)=393.447 E(IMPR)=234.401 E(VDW )=692.173 | ------------------------------------------------------------------------------- NBONDS: found 82590 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =1918.750 grad(E)=15.796 E(BOND)=193.881 E(ANGL)=459.483 | | E(DIHE)=398.753 E(IMPR)=215.710 E(VDW )=650.924 | ------------------------------------------------------------------------------- NBONDS: found 81809 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =1843.614 grad(E)=13.706 E(BOND)=181.578 E(ANGL)=425.308 | | E(DIHE)=404.431 E(IMPR)=195.205 E(VDW )=637.093 | ------------------------------------------------------------------------------- NBONDS: found 81266 intra-atom interactions --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =1762.983 grad(E)=13.075 E(BOND)=151.046 E(ANGL)=409.809 | | E(DIHE)=405.382 E(IMPR)=169.130 E(VDW )=627.616 | ------------------------------------------------------------------------------- NBONDS: found 81004 intra-atom interactions --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =1692.071 grad(E)=12.390 E(BOND)=139.586 E(ANGL)=378.368 | | E(DIHE)=403.982 E(IMPR)=151.140 E(VDW )=618.994 | ------------------------------------------------------------------------------- NBONDS: found 80606 intra-atom interactions --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =1623.814 grad(E)=12.111 E(BOND)=142.174 E(ANGL)=359.284 | | E(DIHE)=395.961 E(IMPR)=136.373 E(VDW )=590.021 | ------------------------------------------------------------------------------- NBONDS: found 80117 intra-atom interactions NBONDS: found 79616 intra-atom interactions --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =1561.316 grad(E)=13.889 E(BOND)=128.856 E(ANGL)=325.064 | | E(DIHE)=396.607 E(IMPR)=134.396 E(VDW )=576.392 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> print thres=0.02 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 1 C | 2 N ) 1.376 1.341 0.035 1.225 1000.000 ( 5 CA | 5 CB ) 1.551 1.530 0.021 0.458 1000.000 ( 6 N | 6 CA ) 1.482 1.458 0.024 0.565 1000.000 ( 6 CG | 6 CD1 ) 1.423 1.385 0.038 1.423 1000.000 ( 6 CG | 6 CD2 ) 1.420 1.385 0.035 1.234 1000.000 ( 6 CD1 | 6 CE1 ) 1.416 1.382 0.034 1.172 1000.000 ( 6 CD2 | 6 CE2 ) 1.414 1.382 0.032 1.019 1000.000 ( 6 CE1 | 6 CZ ) 1.413 1.382 0.031 0.947 1000.000 ( 6 CE2 | 6 CZ ) 1.410 1.382 0.028 0.805 1000.000 ( 6 CA | 6 C ) 1.553 1.525 0.028 0.789 1000.000 ( 5 C | 6 N ) 1.357 1.329 0.028 0.764 1000.000 ( 7 N | 7 CA ) 1.497 1.458 0.039 1.521 1000.000 ( 7 CA | 7 C ) 1.561 1.525 0.036 1.324 1000.000 ( 7 C | 7 O ) 1.210 1.231 -0.021 0.448 1000.000 ( 6 C | 7 N ) 1.356 1.329 0.027 0.756 1000.000 ( 8 N | 8 CA ) 1.498 1.466 0.032 1.001 1000.000 ( 8 CA | 8 C ) 1.555 1.525 0.030 0.897 1000.000 ( 7 C | 8 N ) 1.389 1.341 0.048 2.344 1000.000 ( 8 C | 9 N ) 1.355 1.329 0.026 0.690 1000.000 ( 10 N | 10 CA ) 1.482 1.458 0.024 0.556 1000.000 ( 9 C | 10 N ) 1.349 1.329 0.020 0.403 1000.000 ( 11 CG | 11 CD ) 1.524 1.504 0.020 0.400 1000.000 ( 10 C | 11 N ) 1.378 1.341 0.037 1.400 1000.000 ( 15 CB | 15 CG ) 1.554 1.530 0.024 0.566 1000.000 ( 16 N | 16 CA ) 1.481 1.458 0.023 0.528 1000.000 ( 21 C | 22 N ) 1.350 1.329 0.021 0.438 1000.000 ( 24 N | 24 CA ) 1.490 1.458 0.032 1.010 1000.000 ( 24 CG | 24 CD1 ) 1.424 1.389 0.035 1.258 1000.000 ( 24 CG | 24 CD2 ) 1.422 1.389 0.033 1.087 1000.000 ( 24 CD1 | 24 CE1 ) 1.412 1.382 0.030 0.895 1000.000 ( 24 CD2 | 24 CE2 ) 1.414 1.382 0.032 1.027 1000.000 ( 24 CE1 | 24 CZ ) 1.409 1.379 0.030 0.911 1000.000 ( 24 CE2 | 24 CZ ) 1.412 1.379 0.033 1.068 1000.000 ( 23 C | 24 N ) 1.361 1.329 0.032 0.996 1000.000 ( 25 N | 25 CA ) 1.488 1.458 0.030 0.894 1000.000 ( 25 CA | 25 CB ) 1.576 1.530 0.046 2.105 1000.000 ( 25 CB | 25 CG ) 1.540 1.502 0.038 1.415 1000.000 ( 25 CG | 25 CD1 ) 1.425 1.385 0.040 1.605 1000.000 ( 25 CG | 25 CD2 ) 1.424 1.385 0.039 1.512 1000.000 ( 25 CD1 | 25 CE1 ) 1.410 1.382 0.028 0.801 1000.000 ( 25 CD2 | 25 CE2 ) 1.414 1.382 0.032 1.026 1000.000 ( 25 CE2 | 25 CZ ) 1.408 1.382 0.026 0.681 1000.000 ( 24 C | 25 N ) 1.368 1.329 0.039 1.513 1000.000 ( 27 N | 27 CA ) 1.484 1.458 0.026 0.677 1000.000 ( 26 C | 27 N ) 1.353 1.329 0.024 0.564 1000.000 ( 28 N | 28 CA ) 1.500 1.458 0.042 1.732 1000.000 ( 28 C | 28 CA ) 1.549 1.525 0.024 0.566 1000.000 ( 27 C | 28 N ) 1.350 1.329 0.021 0.426 1000.000 ( 29 N | 29 CA ) 1.484 1.458 0.026 0.651 1000.000 ( 29 CA | 29 CB ) 1.563 1.540 0.023 0.543 1000.000 ( 29 CA | 29 C ) 1.563 1.525 0.038 1.431 1000.000 ( 28 C | 29 N ) 1.365 1.329 0.036 1.266 1000.000 ( 31 CA | 31 C ) 1.574 1.525 0.049 2.418 1000.000 ( 30 C | 31 N ) 1.362 1.329 0.033 1.091 1000.000 ( 32 N | 32 CA ) 1.505 1.458 0.047 2.201 1000.000 ( 32 C | 32 O ) 1.200 1.231 -0.031 0.939 1000.000 ( 31 C | 32 N ) 1.360 1.329 0.031 0.970 1000.000 ( 33 N | 33 CA ) 1.513 1.458 0.055 3.027 1000.000 ( 33 CA | 33 C ) 1.555 1.525 0.030 0.893 1000.000 ( 32 C | 33 N ) 1.373 1.329 0.044 1.915 1000.000 ( 34 N | 34 CA ) 1.485 1.458 0.027 0.729 1000.000 ( 34 CA | 34 C ) 1.547 1.525 0.022 0.496 1000.000 ( 33 C | 34 N ) 1.364 1.329 0.035 1.231 1000.000 ( 35 N | 35 CA ) 1.486 1.458 0.028 0.782 1000.000 ( 35 CG | 35 CD1 ) 1.421 1.385 0.036 1.293 1000.000 ( 35 CG | 35 CD2 ) 1.422 1.385 0.037 1.378 1000.000 ( 35 CD1 | 35 CE1 ) 1.417 1.382 0.035 1.237 1000.000 ( 35 CD2 | 35 CE2 ) 1.416 1.382 0.034 1.177 1000.000 ( 35 CE1 | 35 CZ ) 1.412 1.382 0.030 0.919 1000.000 ( 35 CE2 | 35 CZ ) 1.411 1.382 0.029 0.870 1000.000 ( 34 C | 35 N ) 1.355 1.329 0.026 0.676 1000.000 ( 46 CA | 46 C ) 1.549 1.525 0.024 0.562 1000.000 ( 45 C | 46 N ) 1.355 1.329 0.026 0.690 1000.000 ( 47 N | 47 CA ) 1.485 1.458 0.027 0.742 1000.000 ( 47 CA | 47 C ) 1.548 1.525 0.023 0.510 1000.000 ( 46 C | 47 N ) 1.360 1.329 0.031 0.981 1000.000 ( 48 N | 48 CA ) 1.494 1.458 0.036 1.295 1000.000 ( 47 C | 48 N ) 1.353 1.329 0.024 0.591 1000.000 ( 49 CA | 49 CB ) 1.564 1.540 0.024 0.570 1000.000 ( 50 CA | 50 C ) 1.548 1.525 0.023 0.526 1000.000 ( 50 C | 51 N ) 1.388 1.341 0.047 2.183 1000.000 ( 52 CG | 52 CD1 ) 1.422 1.389 0.033 1.060 1000.000 ( 52 CG | 52 CD2 ) 1.425 1.389 0.036 1.273 1000.000 ( 52 CD1 | 52 CE1 ) 1.416 1.382 0.034 1.184 1000.000 ( 52 CD2 | 52 CE2 ) 1.414 1.382 0.032 1.031 1000.000 ( 52 CE1 | 52 CZ ) 1.412 1.379 0.033 1.074 1000.000 ( 52 CE2 | 52 CZ ) 1.410 1.379 0.031 0.951 1000.000 ( 66 CG | 66 CD1 ) 1.421 1.389 0.032 1.018 1000.000 ( 66 CG | 66 CD2 ) 1.422 1.389 0.033 1.065 1000.000 ( 66 CD1 | 66 CE1 ) 1.411 1.382 0.029 0.818 1000.000 ( 66 CD2 | 66 CE2 ) 1.415 1.382 0.033 1.079 1000.000 ( 66 CE1 | 66 CZ ) 1.410 1.379 0.031 0.931 1000.000 ( 66 CE2 | 66 CZ ) 1.412 1.379 0.033 1.078 1000.000 Number of violations greater 0.020: 93 RMS deviation= 0.011 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 CA | 11 N | 11 CD ) 106.920 112.123 -5.203 4.124 500.000 ( 25 CA | 25 CB | 25 CG ) 121.618 113.794 7.824 9.324 500.000 ( 30 CA | 30 C | 31 N ) 105.717 116.200 -10.483 16.738 500.000 ( 30 O | 30 C | 31 N ) 117.852 122.991 -5.139 4.023 500.000 ( 33 N | 33 CA | 33 C ) 117.443 111.140 6.304 6.052 500.000 ( 32 CA | 32 C | 33 N ) 123.817 116.200 7.617 8.837 500.000 ( 46 N | 46 CA | 46 C ) 118.670 111.140 7.530 8.637 500.000 ( 47 N | 47 CA | 47 C ) 119.955 111.140 8.816 11.837 500.000 ( 46 CA | 46 C | 47 N ) 121.816 116.200 5.616 4.804 500.000 ( 47 CA | 47 C | 48 N ) 122.700 116.200 6.500 6.435 500.000 Number of violations greater 5.000: 10 RMS deviation= 1.061 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end SELRPN: 0 atoms have been selected out of 1045 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 1045 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 1045 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: 8 atoms have been selected out of 1045 SHOW: average of selected elements = 0.000000 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 1037 atoms have been selected out of 1045 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: 1037 atoms have been selected out of 1045 SHOW: sum over selected elements = 1037.000000 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_6_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 2750412 current use = 0 bytes HEAP: maximum overhead = 4528 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 2750412 bytes Maximum dynamic memory overhead: 4528 bytes Program started at: 20:56:13 on 26-May-05 Program stopped at: 20:56:46 on 26-May-05 CPU time used: 33.2400 seconds ============================================================