============================================================ | | | 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: 20:55:40 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_5.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_5_cns.pdb"; DEFINE>) CNSsolve> CNSsolve> checkversion 1.1 Program version= 1.1 File version= 1.1 CNSsolve> CNSsolve> evaluate ($log_level=verbose) Assuming literal string "VERBOSE" EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string) CNSsolve> evaluate ($par_nonbonded="PROLSQ") EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string) CNSsolve> CNSsolve> !@generateProtonsJFD.inp CNSsolve> CNSsolve>{===========================================================================} CNSsolve>{ things below this line do not need to be changed } CNSsolve>{===========================================================================} CNSsolve> CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003 CNSsolve>remarks by jfd to include a fes residue CNSsolve> CNSsolve>!@generate_tmoc.inp CNSsolve> CNSsolve>topology reset end CNSsolve>structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000) -> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000) -> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000) -> NNB= 0(MAXNB= 40000) CNSsolve> CNSsolve>topology RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.pro opened. RTFRDR>remark file topallhdg.pro version 5.3 date 23-Sept-02 RTFRDR>remark for file parallhdg.pro version 5.3 date 13-Feb-02 or later RTFRDR>remark Geometric energy function parameters for distance geometry and RTFRDR>remark simulated annealing. RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris RTFRDR>remark This file contains modifications from M. Williams, UCL London RTFRDR>remark Last modification 16-Sept-02 RTFRDR> RTFRDR>set echo off message off end RTFRDR>end CNSsolve> CNSsolve>! no chain id. CNSsolve>segment name=" " SEGMENT> chain CHAIN> @TOPPAR:topallhdg5.3.pep CHAIN>REMARKS TOPH19.pep -MACRO for protein sequence CHAIN>SET ECHO=FALSE END CHAIN> sequence SEQUENCE> @1xxx.seq SEQUENCE>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 5 COOR>ATOM 4837 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 $id) and known) SELRPN: 10 atoms have been selected out of 1045 SHOW: average of selected elements = 3.705700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.70570 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1045 SHOW: average of selected elements = -4.486200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -4.48620 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1045 SHOW: average of selected elements = -6.495700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -6.49570 (real) CNSsolve> CNSsolve> do (x=$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 -HD1 " and " -43 -ARG -HH21" only 0.09 A apart %atoms " -2 -PRO -HD1 " and " -44 -LEU -CA " only 0.07 A apart %atoms " -2 -PRO -HD2 " and " -3 -ASN -OD1 " only 0.03 A apart %atoms " -2 -PRO -HD2 " and " -19 -LEU -HN " only 0.10 A apart %atoms " -2 -PRO -HD2 " and " -44 -LEU -HD23" only 0.04 A apart %atoms " -2 -PRO -HD2 " and " -47 -LEU -HG " only 0.09 A apart %atoms " -2 -PRO -HD2 " and " -49 -VAL -HB " only 0.10 A apart %atoms " -2 -PRO -C " and " -27 -ASP -HB2 " only 0.09 A apart %atoms " -2 -PRO -C " and " -34 -HIS -ND1 " only 0.09 A apart %atoms " -2 -PRO -C " and " -38 -LYS -HD2 " only 0.08 A apart %atoms " -2 -PRO -O " and " -43 -ARG -CB " only 0.09 A apart %atoms " -3 -ASN -N " and " -8 -PRO -C " only 0.07 A apart %atoms " -3 -ASN -N " and " -15 -LEU -CD2 " only 0.09 A apart %atoms " -3 -ASN -N " and " -50 -GLU -OE2 " only 0.08 A apart %atoms " -3 -ASN -N " and " -58 -GLU -HB1 " only 0.09 A apart %atoms " -3 -ASN -HN " and " -29 -THR -HG1 " only 0.02 A apart %atoms " -3 -ASN -CA " and " -20 -ALA -HB3 " only 0.06 A apart %atoms " -3 -ASN -CA " and " -42 -LYS -HA " only 0.04 A apart %atoms " -3 -ASN -CA " and " -42 -LYS -HZ1 " only 0.07 A apart %atoms " -3 -ASN -CA " and " -59 -ARG -HG2 " only 0.06 A apart %atoms " -3 -ASN -HA " and " -15 -LEU -HD11" only 0.07 A apart %atoms " -3 -ASN -HA " and " -45 -LYS -HN " only 0.06 A apart %atoms " -3 -ASN -HA " and " -66 -TYR -C " only 0.04 A apart %atoms " -3 -ASN -CB " and " -38 -LYS -HB1 " only 0.06 A apart %atoms " -3 -ASN -CB " and " -63 -MET -HB2 " only 0.01 A apart %atoms " -3 -ASN -CB " and " -66 -TYR -CB " only 0.03 A apart %atoms " -3 -ASN -HB1 " and " -15 -LEU -HA " only 0.09 A apart %atoms " -3 -ASN -HB1 " and " -36 -ARG -HH11" only 0.09 A apart %atoms " -3 -ASN -HB2 " and " -34 -HIS -C " only 0.08 A apart %atoms " -3 -ASN -HB2 " and " -36 -ARG -NH2 " only 0.06 A apart %atoms " -3 -ASN -HB2 " and " -43 -ARG -HB2 " only 0.05 A apart %atoms " -3 -ASN -CG " and " -6 -PHE -N " only 0.06 A apart %atoms " -3 -ASN -CG " and " -27 -ASP -HB1 " only 0.07 A apart %atoms " -3 -ASN -CG " and " -34 -HIS -HD1 " only 0.07 A apart %atoms " -3 -ASN -CG " and " -44 -LEU -HD13" only 0.09 A apart %atoms " -3 -ASN -CG " and " -61 -ALA -CA " only 0.09 A apart %atoms " -3 -ASN -OD1 " and " -44 -LEU -HD23" only 0.07 A apart %atoms " -3 -ASN -OD1 " and " -66 -TYR -HN " only 0.09 A apart %atoms " -3 -ASN -ND2 " and " -9 -ASP -HN " only 0.06 A apart %atoms " -3 -ASN -ND2 " and " -14 -GLY -O " only 0.05 A apart %atoms " -3 -ASN -ND2 " and " -24 -TYR -HN " only 0.08 A apart %atoms " -3 -ASN -ND2 " and " -32 -LYS -HE2 " only 0.04 A apart %atoms " -3 -ASN -ND2 " and " -47 -LEU -HB1 " only 0.05 A apart %atoms " -3 -ASN -HD21" and " -14 -GLY -HA2 " only 0.04 A apart %atoms " -3 -ASN -HD21" and " -16 -HIS -HN " only 0.07 A apart %atoms " -3 -ASN -HD21" and " -23 -ARG -HH22" only 0.04 A apart %atoms " -3 -ASN -HD21" and " -59 -ARG -C " only 0.09 A apart %atoms " -3 -ASN -HD22" and " -26 -ILE -C " only 0.04 A apart %atoms " -3 -ASN -HD22" and " -47 -LEU -HN " only 0.08 A apart %atoms " -3 -ASN -C " and " -15 -LEU -CD1 " only 0.08 A apart %atoms " -3 -ASN -C " and " -41 -LYS -CG " only 0.07 A apart %atoms " -3 -ASN -C " and " -57 -ALA -HB3 " only 0.10 A apart %atoms " -3 -ASN -C " and " -59 -ARG -HH11" only 0.08 A apart %atoms " -3 -ASN -O " and " -17 -ARG -CG " only 0.10 A apart %atoms " -3 -ASN -O " and " -23 -ARG -CG " only 0.09 A apart %atoms " -3 -ASN -O " and " -36 -ARG -HA " only 0.07 A apart %atoms " -3 -ASN -O " and " -45 -LYS -HZ1 " only 0.09 A apart %atoms " -3 -ASN -O " and " -61 -ALA -O " only 0.04 A apart %atoms " -4 -ALA -N " and " -45 -LYS -CA " only 0.02 A apart %atoms " -4 -ALA -N " and " -66 -TYR -CZ " only 0.04 A apart %atoms " -4 -ALA -HN " and " -17 -ARG -HH22" only 0.03 A apart %atoms " -4 -ALA -HN " and " -23 -ARG -HD1 " only 0.08 A apart %atoms " -4 -ALA -HN " and " -52 -TYR -CD1 " only 0.07 A apart %atoms " -4 -ALA -HN " and " -67 -VAL -HG11" only 0.08 A apart %atoms " -4 -ALA -CA " and " -8 -PRO -C " only 0.09 A apart %atoms " -4 -ALA -CA " and " -15 -LEU -CD2 " only 0.08 A apart %atoms " -4 -ALA -CA " and " -39 -ASP -HB1 " only 0.09 A apart %atoms " -4 -ALA -CA " and " -41 -LYS -HD2 " only 0.04 A apart %atoms " -4 -ALA -CA " and " -43 -ARG -HD1 " only 0.06 A apart %atoms " -4 -ALA -CA " and " -58 -GLU -HB1 " only 0.08 A apart %atoms " -4 -ALA -CA " and " -58 -GLU -O " only 0.06 A apart %atoms " -4 -ALA -HA " and " -8 -PRO -HA " only 0.08 A apart %atoms " -4 -ALA -HA " and " -9 -ASP -OD1 " only 0.09 A apart %atoms " -4 -ALA -HA " and " -16 -HIS -NE2 " only 0.07 A apart %atoms " -4 -ALA -CB " and " -50 -GLU -CG " only 0.09 A apart %atoms " -4 -ALA -HB1 " and " -10 -LEU -HA " only 0.07 A apart %atoms " -4 -ALA -HB1 " and " -12 -GLY -C " only 0.09 A apart %atoms " -4 -ALA -HB1 " and " -27 -ASP -CB " only 0.04 A apart %atoms " -4 -ALA -HB1 " and " -29 -THR -OG1 " only 0.03 A apart %atoms " -4 -ALA -HB1 " and " -41 -LYS -CE " only 0.08 A apart %atoms " -4 -ALA -HB1 " and " -60 -ALA -HB3 " only 0.09 A apart %atoms " -4 -ALA -HB1 " and " -67 -VAL -OT2 " only 0.08 A apart %atoms " -4 -ALA -HB2 " and " -50 -GLU -HG1 " only 0.08 A apart %atoms " -4 -ALA -HB2 " and " -56 -GLU -OE2 " only 0.04 A apart %atoms " -4 -ALA -HB3 " and " -54 -GLN -HE22" only 0.09 A apart %atoms " -4 -ALA -C " and " -10 -LEU -CD2 " only 0.10 A apart %atoms " -4 -ALA -C " and " -23 -ARG -CB " only 0.08 A apart %atoms " -4 -ALA -O " and " -19 -LEU -HG " only 0.08 A apart %atoms " -4 -ALA -O " and " -36 -ARG -CA " only 0.09 A apart %atoms " -4 -ALA -O " and " -66 -TYR -CD2 " only 0.09 A apart %atoms " -5 -GLU -N " and " -28 -SER -HB1 " only 0.09 A apart %atoms " -5 -GLU -N " and " -38 -LYS -HN " only 0.09 A apart %atoms " -5 -GLU -HN " and " -5 -GLU -CB " only 0.10 A apart %atoms " -5 -GLU -HN " and " -8 -PRO -HB1 " only 0.07 A apart %atoms " -5 -GLU -HN " and " -23 -ARG -CZ " only 0.07 A apart %atoms " -5 -GLU -HN " and " -31 -LEU -CD1 " only 0.07 A apart %atoms " -5 -GLU -HN " and " -39 -ASP -OD1 " only 0.08 A apart %atoms " -5 -GLU -HN " and " -53 -SER -HG " only 0.05 A apart %atoms " -5 -GLU -CA " and " -9 -ASP -HB2 " only 0.05 A apart %atoms " -5 -GLU -CA " and " -15 -LEU -HB2 " only 0.06 A apart %atoms " -5 -GLU -CA " and " -22 -ALA -C " only 0.08 A apart %atoms " -5 -GLU -CA " and " -36 -ARG -HA " only 0.07 A apart %atoms " -5 -GLU -HA " and " -20 -ALA -HB1 " only 0.09 A apart %atoms " -5 -GLU -HA " and " -24 -TYR -O " only 0.08 A apart %atoms " -5 -GLU -HA " and " -36 -ARG -HD1 " only 0.09 A apart %atoms " -5 -GLU -HA " and " -42 -LYS -HD2 " only 0.05 A apart %atoms " -5 -GLU -HA " and " -55 -GLU -CG " only 0.09 A apart %atoms " -5 -GLU -CB " and " -8 -PRO -HB1 " only 0.08 A apart %atoms " -5 -GLU -CB " and " -17 -ARG -HG2 " only 0.09 A apart %atoms " -5 -GLU -CB " and " -17 -ARG -C " only 0.06 A apart %atoms " -5 -GLU -CB " and " -21 -CYS -CA " only 0.05 A apart %atoms " -5 -GLU -CB " and " -23 -ARG -CZ " only 0.07 A apart %atoms " -5 -GLU -CB " and " -25 -PHE -CE1 " only 0.07 A apart %atoms " -5 -GLU -CB " and " -31 -LEU -CD1 " only 0.05 A apart %atoms " -5 -GLU -CB " and " -38 -LYS -HD2 " only 0.09 A apart %atoms " -5 -GLU -CB " and " -39 -ASP -OD1 " only 0.05 A apart %atoms " -5 -GLU -CB " and " -51 -PRO -HG2 " only 0.04 A apart %atoms " -5 -GLU -CB " and " -53 -SER -HG " only 0.09 A apart %atoms " -5 -GLU -CB " and " -59 -ARG -CB " only 0.07 A apart %atoms " -5 -GLU -HB1 " and " -31 -LEU -HB2 " only 0.10 A apart %atoms " -5 -GLU -HB1 " and " -47 -LEU -HA " only 0.06 A apart %atoms " -5 -GLU -HB1 " and " -56 -GLU -CD " only 0.09 A apart %atoms " -5 -GLU -HB1 " and " -57 -ALA -N " only 0.07 A apart %atoms " -5 -GLU -HB2 " and " -16 -HIS -N " only 0.07 A apart %atoms " -5 -GLU -HB2 " and " -26 -ILE -CG2 " only 0.08 A apart %atoms " -5 -GLU -HB2 " and " -33 -THR -HG1 " only 0.06 A apart %atoms " -5 -GLU -CG " and " -11 -PRO -HA " only 0.05 A apart %atoms " -5 -GLU -CG " and " -18 -CYS -C " only 0.07 A apart %atoms " -5 -GLU -CG " and " -26 -ILE -HG11" only 0.10 A apart %atoms " -5 -GLU -CG " and " -49 -VAL -HG12" only 0.09 A apart %atoms " -5 -GLU -HG1 " and " -6 -PHE -HD1 " only 0.10 A apart %atoms " -5 -GLU -HG1 " and " -7 -ASP -C " only 0.09 A apart %atoms " -5 -GLU -HG1 " and " -32 -LYS -HE1 " only 0.05 A apart %atoms " -5 -GLU -HG2 " and " -31 -LEU -HA " only 0.07 A apart %atoms " -5 -GLU -HG2 " and " -51 -PRO -O " only 0.07 A apart %atoms " -5 -GLU -CD " and " -20 -ALA -C " only 0.08 A apart %atoms " -5 -GLU -CD " and " -23 -ARG -HH12" only 0.08 A apart %atoms " -5 -GLU -CD " and " -43 -ARG -CG " only 0.06 A apart %atoms " -5 -GLU -CD " and " -52 -TYR -CD2 " only 0.08 A apart %atoms " -5 -GLU -CD " and " -63 -MET -CG " only 0.02 A apart %atoms " -5 -GLU -OE1 " and " -23 -ARG -O " only 0.10 A apart %atoms " -5 -GLU -OE1 " and " -38 -LYS -CB " only 0.10 A apart %atoms " -5 -GLU -OE1 " and " -45 -LYS -HE2 " only 0.09 A apart %atoms " -5 -GLU -OE1 " and " -63 -MET -HG2 " only 0.06 A apart %atoms " -5 -GLU -OE1 " and " -66 -TYR -HD2 " only 0.10 A apart %atoms " -5 -GLU -OE2 " and " -35 -PHE -HD2 " only 0.04 A apart %atoms " -5 -GLU -OE2 " and " -56 -GLU -HN " only 0.08 A apart %atoms " -5 -GLU -C " and " -40 -HIS -HN " only 0.03 A apart %atoms " -5 -GLU -C " and " -44 -LEU -CA " only 0.10 A apart %atoms " -5 -GLU -C " and " -46 -GLN -C " only 0.08 A apart %atoms " -5 -GLU -C " and " -51 -PRO -HG1 " only 0.06 A apart %atoms " -5 -GLU -C " and " -52 -TYR -HD1 " only 0.08 A apart %atoms " -5 -GLU -C " and " -59 -ARG -HH22" only 0.05 A apart %atoms " -5 -GLU -O " and " -26 -ILE -HA " only 0.07 A apart %atoms " -5 -GLU -O " and " -33 -THR -CG2 " only 0.05 A apart %atoms " -5 -GLU -O " and " -56 -GLU -OE1 " only 0.08 A apart %atoms " -6 -PHE -N " and " -27 -ASP -HB1 " only 0.04 A apart %atoms " -6 -PHE -N " and " -34 -HIS -HD1 " only 0.09 A apart %atoms " -6 -PHE -HN " and " -10 -LEU -HG " only 0.07 A apart %atoms " -6 -PHE -HN " and " -27 -ASP -N " only 0.04 A apart %atoms " -6 -PHE -CA " and " -42 -LYS -HN " only 0.07 A apart %atoms " -6 -PHE -CA " and " -53 -SER -HA " only 0.09 A apart %atoms " -6 -PHE -HA " and " -19 -LEU -HB1 " only 0.10 A apart %atoms " -6 -PHE -HA " and " -23 -ARG -HH21" only 0.08 A apart %atoms " -6 -PHE -HA " and " -43 -ARG -HH12" only 0.06 A apart %atoms " -6 -PHE -HA " and " -44 -LEU -C " only 0.09 A apart %atoms " -6 -PHE -HA " and " -59 -ARG -HD2 " only 0.03 A apart %atoms " -6 -PHE -HA " and " -59 -ARG -NH2 " only 0.08 A apart %atoms " -6 -PHE -HA " and " -67 -VAL -HG22" only 0.03 A apart %atoms " -6 -PHE -CB " and " -17 -ARG -HH22" only 0.10 A apart %atoms " -6 -PHE -CB " and " -56 -GLU -O " only 0.10 A apart %atoms " -6 -PHE -HB1 " and " -26 -ILE -CD1 " only 0.09 A apart %atoms " -6 -PHE -HB1 " and " -36 -ARG -C " only 0.08 A apart %atoms " -6 -PHE -HB1 " and " -58 -GLU -N " only 0.10 A apart %atoms " -6 -PHE -HB2 " and " -9 -ASP -C " only 0.09 A apart %atoms " -6 -PHE -HB2 " and " -21 -CYS -HN " only 0.07 A apart %atoms " -6 -PHE -HB2 " and " -28 -SER -HB2 " only 0.10 A apart %atoms " -6 -PHE -HB2 " and " -55 -GLU -N " only 0.08 A apart %atoms " -6 -PHE -CG " and " -18 -CYS -HA " only 0.08 A apart %atoms " -6 -PHE -CG " and " -33 -THR -HG23" only 0.08 A apart %atoms " -6 -PHE -CG " and " -36 -ARG -CG " only 0.08 A apart %atoms " -6 -PHE -CG " and " -38 -LYS -HZ2 " only 0.06 A apart %atoms " -6 -PHE -CG " and " -40 -HIS -HB2 " only 0.10 A apart %atoms " -6 -PHE -CG " and " -46 -GLN -N " only 0.10 A apart %atoms " -6 -PHE -CG " and " -46 -GLN -HA " only 0.06 A apart %atoms " -6 -PHE -CD1 " and " -6 -PHE -HZ " only 0.06 A apart %atoms " -6 -PHE -CD1 " and " -20 -ALA -HB1 " only 0.08 A apart %atoms " -6 -PHE -CD1 " and " -28 -SER -HA " only 0.06 A apart %atoms " -6 -PHE -CD1 " and " -35 -PHE -HE1 " only 0.05 A apart %atoms " -6 -PHE -CD1 " and " -39 -ASP -HA " only 0.07 A apart %atoms " -6 -PHE -CD1 " and " -41 -LYS -CA " only 0.10 A apart %atoms " -6 -PHE -CD1 " and " -43 -ARG -HH21" only 0.04 A apart %atoms " -6 -PHE -CD1 " and " -44 -LEU -CA " only 0.09 A apart %atoms " -6 -PHE -CD1 " and " -44 -LEU -HD11" only 0.09 A apart %atoms " -6 -PHE -CD1 " and " -55 -GLU -CG " only 0.08 A apart %atoms " -6 -PHE -HD1 " and " -15 -LEU -HD22" only 0.09 A apart %atoms " -6 -PHE -HD1 " and " -25 -PHE -C " only 0.09 A apart %atoms " -6 -PHE -CD2 " and " -27 -ASP -CG " only 0.07 A apart %atoms " -6 -PHE -CD2 " and " -35 -PHE -HN " only 0.10 A apart %atoms " -6 -PHE -CD2 " and " -41 -LYS -C " only 0.07 A apart %atoms " -6 -PHE -CD2 " and " -57 -ALA -HN " only 0.09 A apart %atoms " -6 -PHE -HD2 " and " -16 -HIS -CD2 " only 0.08 A apart %atoms " -6 -PHE -HD2 " and " -36 -ARG -N " only 0.07 A apart %atoms " -6 -PHE -HD2 " and " -42 -LYS -CE " only 0.05 A apart %atoms " -6 -PHE -CE1 " and " -23 -ARG -HA " only 0.10 A apart %atoms " -6 -PHE -CE1 " and " -35 -PHE -CG " only 0.10 A apart %atoms " -6 -PHE -CE1 " and " -52 -TYR -HH " only 0.06 A apart %atoms " -6 -PHE -HE1 " and " -12 -GLY -HA1 " only 0.03 A apart %atoms " -6 -PHE -HE1 " and " -25 -PHE -CD1 " only 0.08 A apart %atoms " -6 -PHE -HE1 " and " -65 -SER -HG " only 0.06 A apart %atoms " -6 -PHE -CE2 " and " -20 -ALA -N " only 0.04 A apart %atoms " -6 -PHE -CE2 " and " -33 -THR -HG21" only 0.03 A apart %atoms " -6 -PHE -CE2 " and " -35 -PHE -CD1 " only 0.09 A apart %atoms " -6 -PHE -CE2 " and " -46 -GLN -HB2 " only 0.10 A apart %atoms " -6 -PHE -CE2 " and " -50 -GLU -CA " only 0.06 A apart %atoms " -6 -PHE -CE2 " and " -57 -ALA -HB2 " only 0.10 A apart %atoms " -6 -PHE -CE2 " and " -66 -TYR -HE1 " only 0.09 A apart %atoms " -6 -PHE -HE2 " and " -32 -LYS -NZ " only 0.05 A apart %atoms " -6 -PHE -HE2 " and " -41 -LYS -NZ " only 0.04 A apart %atoms " -6 -PHE -HE2 " and " -57 -ALA -CA " only 0.07 A apart %atoms " -6 -PHE -CZ " and " -11 -PRO -CB " only 0.06 A apart %atoms " -6 -PHE -CZ " and " -17 -ARG -HH21" only 0.10 A apart %atoms " -6 -PHE -CZ " and " -40 -HIS -CA " only 0.07 A apart %atoms " -6 -PHE -HZ " and " -7 -ASP -OD1 " only 0.10 A apart %atoms " -6 -PHE -HZ " and " -20 -ALA -CB " only 0.10 A apart %atoms " -6 -PHE -HZ " and " -20 -ALA -HB1 " only 0.10 A apart %atoms " -6 -PHE -HZ " and " -35 -PHE -HE1 " only 0.05 A apart %atoms " -6 -PHE -HZ " and " -37 -SER -OG " only 0.09 A apart %atoms " -6 -PHE -HZ " and " -39 -ASP -HA " only 0.09 A apart %atoms " -6 -PHE -HZ " and " -41 -LYS -CA " only 0.05 A apart %atoms " -6 -PHE -HZ " and " -43 -ARG -HH21" only 0.10 A apart %atoms " -6 -PHE -C " and " -41 -LYS -CB " only 0.09 A apart %atoms " -6 -PHE -C " and " -46 -GLN -HE21" only 0.06 A apart %atoms " -6 -PHE -C " and " -53 -SER -CA " only 0.07 A apart %atoms " -6 -PHE -O " and " -32 -LYS -HB1 " only 0.03 A apart %atoms " -6 -PHE -O " and " -33 -THR -HG22" only 0.10 A apart %atoms " -6 -PHE -O " and " -42 -LYS -HZ2 " only 0.08 A apart %atoms " -7 -ASP -N " and " -10 -LEU -HD23" only 0.04 A apart %atoms " -7 -ASP -N " and " -15 -LEU -N " only 0.08 A apart %atoms " -7 -ASP -N " and " -23 -ARG -HE " only 0.10 A apart %atoms " -7 -ASP -N " and " -50 -GLU -N " only 0.09 A apart %atoms " -7 -ASP -HN " and " -31 -LEU -HD21" only 0.10 A apart %atoms " -7 -ASP -HN " and " -36 -ARG -CB " only 0.07 A apart %atoms " -7 -ASP -HN " and " -44 -LEU -HB2 " only 0.10 A apart %atoms " -7 -ASP -HN " and " -46 -GLN -HE22" only 0.06 A apart %atoms " -7 -ASP -HN " and " -47 -LEU -HD23" only 0.10 A apart %atoms " -7 -ASP -HN " and " -54 -GLN -CD " only 0.04 A apart %atoms " -7 -ASP -HN " and " -57 -ALA -CB " only 0.10 A apart %atoms " -7 -ASP -HN " and " -65 -SER -HB1 " only 0.07 A apart %atoms " -7 -ASP -HN " and " -66 -TYR -HA " only 0.09 A apart %atoms " -7 -ASP -CA " and " -25 -PHE -N " only 0.07 A apart %atoms " -7 -ASP -CA " and " -62 -GLY -HA2 " only 0.03 A apart %atoms " -7 -ASP -HA " and " -59 -ARG -CA " only 0.06 A apart %atoms " -7 -ASP -CB " and " -23 -ARG -HN " only 0.08 A apart %atoms " -7 -ASP -CB " and " -25 -PHE -CB " only 0.07 A apart %atoms " -7 -ASP -HB1 " and " -16 -HIS -HB2 " only 0.10 A apart %atoms " -7 -ASP -HB1 " and " -27 -ASP -OD2 " only 0.08 A apart %atoms " -7 -ASP -HB1 " and " -38 -LYS -HB2 " only 0.07 A apart %atoms " -7 -ASP -HB1 " and " -38 -LYS -HZ3 " only 0.06 A apart %atoms " -7 -ASP -HB1 " and " -48 -SER -HG " only 0.09 A apart %atoms " -7 -ASP -HB1 " and " -53 -SER -CB " only 0.07 A apart %atoms " -7 -ASP -HB2 " and " -34 -HIS -ND1 " only 0.08 A apart %atoms " -7 -ASP -HB2 " and " -36 -ARG -HH12" only 0.06 A apart %atoms " -7 -ASP -CG " and " -16 -HIS -HD1 " only 0.07 A apart %atoms " -7 -ASP -OD1 " and " -16 -HIS -CE1 " only 0.07 A apart %atoms " -7 -ASP -OD1 " and " -20 -ALA -CB " only 0.09 A apart %atoms " -7 -ASP -OD1 " and " -23 -ARG -HB2 " only 0.08 A apart %atoms " -7 -ASP -OD1 " and " -29 -THR -HG23" only 0.10 A apart %atoms " -7 -ASP -OD1 " and " -32 -LYS -HG1 " only 0.09 A apart %atoms " -7 -ASP -OD1 " and " -35 -PHE -HE1 " only 0.08 A apart %atoms " -7 -ASP -OD1 " and " -39 -ASP -HA " only 0.07 A apart %atoms " -7 -ASP -OD1 " and " -41 -LYS -CA " only 0.09 A apart %atoms " -7 -ASP -OD2 " and " -16 -HIS -ND1 " only 0.08 A apart %atoms " -7 -ASP -OD2 " and " -34 -HIS -CE1 " only 0.09 A apart %atoms " -7 -ASP -O " and " -11 -PRO -HB1 " only 0.09 A apart %atoms " -7 -ASP -O " and " -25 -PHE -HE1 " only 0.10 A apart %atoms " -7 -ASP -O " and " -31 -LEU -C " only 0.07 A apart %atoms " -7 -ASP -O " and " -65 -SER -HN " only 0.07 A apart %atoms " -8 -PRO -N " and " -24 -TYR -CE1 " only 0.09 A apart %atoms " -8 -PRO -N " and " -38 -LYS -HD1 " only 0.08 A apart %atoms " -8 -PRO -N " and " -62 -GLY -O " only 0.09 A apart %atoms " -8 -PRO -CA " and " -12 -GLY -CA " only 0.03 A apart %atoms " -8 -PRO -CA " and " -51 -PRO -HB2 " only 0.10 A apart %atoms " -8 -PRO -HA " and " -16 -HIS -NE2 " only 0.05 A apart %atoms " -8 -PRO -CB " and " -15 -LEU -HD21" only 0.05 A apart %atoms " -8 -PRO -CB " and " -25 -PHE -CD1 " only 0.08 A apart %atoms " -8 -PRO -CB " and " -61 -ALA -N " only 0.07 A apart %atoms " -8 -PRO -HB1 " and " -17 -ARG -HG2 " only 0.04 A apart %atoms " -8 -PRO -HB1 " and " -17 -ARG -C " only 0.09 A apart %atoms " -8 -PRO -HB1 " and " -21 -CYS -CA " only 0.08 A apart %atoms " -8 -PRO -HB1 " and " -23 -ARG -CZ " only 0.08 A apart %atoms " -8 -PRO -HB1 " and " -31 -LEU -CD1 " only 0.09 A apart %atoms " -8 -PRO -HB1 " and " -39 -ASP -OD1 " only 0.10 A apart %atoms " -8 -PRO -HB1 " and " -51 -PRO -HG2 " only 0.08 A apart %atoms " -8 -PRO -HB1 " and " -53 -SER -HG " only 0.05 A apart %atoms " -8 -PRO -HB2 " and " -10 -LEU -N " only 0.09 A apart %atoms " -8 -PRO -HB2 " and " -11 -PRO -HD1 " only 0.09 A apart %atoms " -8 -PRO -HB2 " and " -36 -ARG -CD " only 0.09 A apart %atoms " -8 -PRO -HB2 " and " -45 -LYS -HZ2 " only 0.08 A apart %atoms " -8 -PRO -HB2 " and " -46 -GLN -HN " only 0.08 A apart %atoms " -8 -PRO -CG " and " -25 -PHE -C " only 0.08 A apart %atoms " -8 -PRO -CG " and " -27 -ASP -C " only 0.10 A apart %atoms " -8 -PRO -CG " and " -34 -HIS -HB2 " only 0.08 A apart %atoms " -8 -PRO -HG1 " and " -8 -PRO -CD " only 0.02 A apart %atoms " -8 -PRO -HG1 " and " -15 -LEU -C " only 0.09 A apart %atoms " -8 -PRO -HG1 " and " -31 -LEU -CG " only 0.09 A apart %atoms " -8 -PRO -HG1 " and " -66 -TYR -HN " only 0.07 A apart %atoms " -8 -PRO -HG1 " and " -66 -TYR -CA " only 0.08 A apart %atoms " -8 -PRO -HG2 " and " -11 -PRO -CD " only 0.08 A apart %atoms " -8 -PRO -HG2 " and " -15 -LEU -CG " only 0.08 A apart %atoms " -8 -PRO -HG2 " and " -34 -HIS -CD2 " only 0.06 A apart %atoms " -8 -PRO -HG2 " and " -61 -ALA -HN " only 0.07 A apart %atoms " -8 -PRO -HG2 " and " -66 -TYR -HE2 " only 0.09 A apart %atoms " -8 -PRO -CD " and " -31 -LEU -CG " only 0.08 A apart %atoms " -8 -PRO -CD " and " -66 -TYR -HN " only 0.07 A apart %atoms " -8 -PRO -CD " and " -66 -TYR -CA " only 0.10 A apart %atoms " -8 -PRO -HD1 " and " -31 -LEU -HN " only 0.07 A apart %atoms " -8 -PRO -HD1 " and " -31 -LEU -CG " only 0.08 A apart %atoms " -8 -PRO -HD1 " and " -37 -SER -C " only 0.03 A apart %atoms " -8 -PRO -HD1 " and " -45 -LYS -HD2 " only 0.10 A apart %atoms " -8 -PRO -HD2 " and " -46 -GLN -C " only 0.10 A apart %atoms " -8 -PRO -HD2 " and " -60 -ALA -N " only 0.07 A apart %atoms " -8 -PRO -C " and " -15 -LEU -CD2 " only 0.08 A apart %atoms " -8 -PRO -C " and " -41 -LYS -HD2 " only 0.10 A apart %atoms " -8 -PRO -C " and " -58 -GLU -HB1 " only 0.08 A apart %atoms " -8 -PRO -C " and " -58 -GLU -O " only 0.06 A apart %atoms " -8 -PRO -O " and " -35 -PHE -HZ " only 0.09 A apart %atoms " -9 -ASP -N " and " -38 -LYS -CD " only 0.06 A apart %atoms " -9 -ASP -HN " and " -14 -GLY -O " only 0.07 A apart %atoms " -9 -ASP -HN " and " -24 -TYR -HN " only 0.08 A apart %atoms " -9 -ASP -HN " and " -32 -LYS -HE2 " only 0.07 A apart %atoms " -9 -ASP -HN " and " -47 -LEU -HB1 " only 0.06 A apart %atoms " -9 -ASP -CA " and " -32 -LYS -O " only 0.09 A apart %atoms " -9 -ASP -CA " and " -52 -TYR -CZ " only 0.10 A apart %atoms " -9 -ASP -HA " and " -54 -GLN -N " only 0.05 A apart %atoms " -9 -ASP -HA " and " -54 -GLN -O " only 0.07 A apart %atoms " -9 -ASP -CB " and " -15 -LEU -CD1 " only 0.06 A apart %atoms " -9 -ASP -CB " and " -45 -LYS -O " only 0.08 A apart %atoms " -9 -ASP -CB " and " -57 -ALA -C " only 0.10 A apart %atoms " -9 -ASP -HB1 " and " -38 -LYS -CE " only 0.09 A apart %atoms " -9 -ASP -HB1 " and " -42 -LYS -HB1 " only 0.10 A apart %atoms " -9 -ASP -HB2 " and " -11 -PRO -O " only 0.06 A apart %atoms " -9 -ASP -HB2 " and " -15 -LEU -HB2 " only 0.10 A apart %atoms " -9 -ASP -HB2 " and " -22 -ALA -C " only 0.04 A apart %atoms " -9 -ASP -HB2 " and " -32 -LYS -HD2 " only 0.07 A apart %atoms " -9 -ASP -HB2 " and " -34 -HIS -HE1 " only 0.09 A apart %atoms " -9 -ASP -HB2 " and " -66 -TYR -N " only 0.10 A apart %atoms " -9 -ASP -CG " and " -18 -CYS -C " only 0.07 A apart %atoms " -9 -ASP -CG " and " -19 -LEU -CG " only 0.10 A apart %atoms " -9 -ASP -CG " and " -26 -ILE -HG11" only 0.09 A apart %atoms " -9 -ASP -CG " and " -28 -SER -HG " only 0.03 A apart %atoms " -9 -ASP -CG " and " -44 -LEU -N " only 0.07 A apart %atoms " -9 -ASP -CG " and " -52 -TYR -N " only 0.08 A apart %atoms " -9 -ASP -CG " and " -58 -GLU -HB2 " only 0.06 A apart %atoms " -9 -ASP -OD1 " and " -16 -HIS -HN " only 0.07 A apart %atoms " -9 -ASP -OD1 " and " -16 -HIS -NE2 " only 0.08 A apart %atoms " -9 -ASP -OD1 " and " -26 -ILE -HD12" only 0.07 A apart %atoms " -9 -ASP -OD1 " and " -28 -SER -O " only 0.02 A apart %atoms " -9 -ASP -OD2 " and " -54 -GLN -HG2 " only 0.08 A apart %atoms " -9 -ASP -C " and " -45 -LYS -HG1 " only 0.05 A apart %atoms " -9 -ASP -O " and " -48 -SER -C " only 0.08 A apart %atoms " -10 -LEU -N " and " -11 -PRO -HD1 " only 0.05 A apart %atoms " -10 -LEU -N " and " -32 -LYS -HB2 " only 0.08 A apart %atoms " -10 -LEU -N " and " -36 -ARG -CD " only 0.08 A apart %atoms " -10 -LEU -N " and " -46 -GLN -HN " only 0.04 A apart %atoms " -10 -LEU -HN " and " -36 -ARG -O " only 0.05 A apart %atoms " -10 -LEU -HN " and " -63 -MET -CE " only 0.10 A apart %atoms " -10 -LEU -CA " and " -22 -ALA -CB " only 0.08 A apart %atoms " -10 -LEU -CA " and " -23 -ARG -HD1 " only 0.06 A apart %atoms " -10 -LEU -CA " and " -26 -ILE -CD1 " only 0.10 A apart %atoms " -10 -LEU -CA " and " -50 -GLU -HN " only 0.07 A apart %atoms " -10 -LEU -CA " and " -54 -GLN -HE21" only 0.08 A apart %atoms " -10 -LEU -HA " and " -27 -ASP -CB " only 0.06 A apart %atoms " -10 -LEU -HA " and " -29 -THR -OG1 " only 0.06 A apart %atoms " -10 -LEU -HA " and " -32 -LYS -CG " only 0.09 A apart %atoms " -10 -LEU -HA " and " -41 -LYS -CE " only 0.04 A apart %atoms " -10 -LEU -HA " and " -50 -GLU -OE1 " only 0.09 A apart %atoms " -10 -LEU -HA " and " -60 -ALA -HB3 " only 0.09 A apart %atoms " -10 -LEU -CB " and " -36 -ARG -HE " only 0.07 A apart %atoms " -10 -LEU -CB " and " -41 -LYS -HB1 " only 0.08 A apart %atoms " -10 -LEU -CB " and " -58 -GLU -CA " only 0.03 A apart %atoms " -10 -LEU -CB " and " -58 -GLU -OE1 " only 0.08 A apart %atoms " -10 -LEU -CB " and " -66 -TYR -CD2 " only 0.10 A apart %atoms " -10 -LEU -HB1 " and " -17 -ARG -HA " only 0.06 A apart %atoms " -10 -LEU -HB1 " and " -46 -GLN -CA " only 0.07 A apart %atoms " -10 -LEU -HB2 " and " -11 -PRO -CA " only 0.10 A apart %atoms " -10 -LEU -HB2 " and " -37 -SER -N " only 0.06 A apart %atoms " -10 -LEU -HB2 " and " -50 -GLU -CA " only 0.10 A apart %atoms " -10 -LEU -CG " and " -22 -ALA -HA " only 0.09 A apart %atoms " -10 -LEU -CG " and " -39 -ASP -HB2 " only 0.10 A apart %atoms " -10 -LEU -CG " and " -43 -ARG -HE " only 0.07 A apart %atoms " -10 -LEU -HG " and " -19 -LEU -HD22" only 0.08 A apart %atoms " -10 -LEU -HG " and " -27 -ASP -N " only 0.08 A apart %atoms " -10 -LEU -CD1 " and " -27 -ASP -O " only 0.09 A apart %atoms " -10 -LEU -CD1 " and " -41 -LYS -HZ3 " only 0.06 A apart %atoms " -10 -LEU -CD1 " and " -43 -ARG -HD2 " only 0.10 A apart %atoms " -10 -LEU -CD1 " and " -53 -SER -C " only 0.08 A apart %atoms " -10 -LEU -CD1 " and " -67 -VAL -HG21" only 0.04 A apart %atoms " -10 -LEU -HD11" and " -21 -CYS -HG " only 0.07 A apart %atoms " -10 -LEU -HD11" and " -26 -ILE -HG21" only 0.06 A apart %atoms " -10 -LEU -HD12" and " -32 -LYS -CB " only 0.08 A apart %atoms " -10 -LEU -HD12" and " -36 -ARG -NH2 " only 0.06 A apart %atoms " -10 -LEU -HD12" and " -43 -ARG -HB2 " only 0.08 A apart %atoms " -10 -LEU -HD13" and " -23 -ARG -C " only 0.08 A apart %atoms " -10 -LEU -HD13" and " -24 -TYR -CD2 " only 0.09 A apart %atoms " -10 -LEU -CD2 " and " -23 -ARG -CB " only 0.08 A apart %atoms " -10 -LEU -CD2 " and " -32 -LYS -CD " only 0.07 A apart %atoms " -10 -LEU -CD2 " and " -63 -MET -HG1 " only 0.05 A apart %atoms " -10 -LEU -HD21" and " -42 -LYS -HZ1 " only 0.10 A apart %atoms " -10 -LEU -HD21" and " -45 -LYS -CE " only 0.08 A apart %atoms " -10 -LEU -HD22" and " -14 -GLY -CA " only 0.07 A apart %atoms " -10 -LEU -HD22" and " -19 -LEU -HG " only 0.04 A apart %atoms " -10 -LEU -HD22" and " -60 -ALA -CB " only 0.06 A apart %atoms " -10 -LEU -HD23" and " -50 -GLU -N " only 0.07 A apart %atoms " -10 -LEU -C " and " -50 -GLU -N " only 0.10 A apart %atoms " -10 -LEU -C " and " -61 -ALA -HB1 " only 0.09 A apart %atoms " -10 -LEU -O " and " -13 -GLY -HN " only 0.10 A apart %atoms " -10 -LEU -O " and " -15 -LEU -HD23" only 0.10 A apart %atoms " -10 -LEU -O " and " -34 -HIS -HB1 " only 0.07 A apart %atoms " -10 -LEU -O " and " -56 -GLU -HG2 " only 0.08 A apart %atoms " -10 -LEU -O " and " -66 -TYR -N " only 0.10 A apart %atoms " -11 -PRO -CA " and " -37 -SER -N " only 0.09 A apart %atoms " -11 -PRO -CA " and " -44 -LEU -CG " only 0.10 A apart %atoms " -11 -PRO -HA " and " -18 -CYS -C " only 0.09 A apart %atoms " -11 -PRO -HA " and " -26 -ILE -HG11" only 0.10 A apart %atoms " -11 -PRO -HA " and " -49 -VAL -HG12" only 0.04 A apart %atoms " -11 -PRO -CB " and " -18 -CYS -CB " only 0.08 A apart %atoms " -11 -PRO -CB " and " -40 -HIS -CA " only 0.10 A apart %atoms " -11 -PRO -CB " and " -41 -LYS -CD " only 0.09 A apart %atoms " -11 -PRO -CB " and " -44 -LEU -CB " only 0.08 A apart %atoms " -11 -PRO -CB " and " -67 -VAL -N " only 0.06 A apart %atoms " -11 -PRO -HB1 " and " -25 -PHE -CA " only 0.09 A apart %atoms " -11 -PRO -HB1 " and " -31 -LEU -C " only 0.08 A apart %atoms " -11 -PRO -CG " and " -41 -LYS -CB " only 0.07 A apart %atoms " -11 -PRO -CG " and " -53 -SER -CA " only 0.08 A apart %atoms " -11 -PRO -HG1 " and " -17 -ARG -HG1 " only 0.09 A apart %atoms " -11 -PRO -HG1 " and " -48 -SER -HA " only 0.04 A apart %atoms " -11 -PRO -HG1 " and " -53 -SER -HB2 " only 0.03 A apart %atoms " -11 -PRO -HG1 " and " -56 -GLU -CG " only 0.07 A apart %atoms " -11 -PRO -HG1 " and " -63 -MET -HE1 " only 0.08 A apart %atoms " -11 -PRO -CD " and " -34 -HIS -CD2 " only 0.03 A apart %atoms " -11 -PRO -CD " and " -66 -TYR -HE2 " only 0.06 A apart %atoms " -11 -PRO -HD1 " and " -31 -LEU -HD23" only 0.09 A apart %atoms " -11 -PRO -HD1 " and " -32 -LYS -HB2 " only 0.08 A apart %atoms " -11 -PRO -HD1 " and " -46 -GLN -HN " only 0.03 A apart %atoms " -11 -PRO -HD2 " and " -54 -GLN -HB1 " only 0.09 A apart %atoms " -11 -PRO -HD2 " and " -54 -GLN -O " only 0.07 A apart %atoms " -11 -PRO -HD2 " and " -58 -GLU -HG2 " only 0.10 A apart %atoms " -11 -PRO -C " and " -23 -ARG -C " only 0.10 A apart %atoms " -11 -PRO -C " and " -24 -TYR -CD2 " only 0.10 A apart %atoms " -11 -PRO -C " and " -25 -PHE -HA " only 0.04 A apart %atoms " -11 -PRO -C " and " -38 -LYS -HE2 " only 0.06 A apart %atoms " -11 -PRO -C " and " -59 -ARG -HN " only 0.05 A apart %atoms " -11 -PRO -C " and " -65 -SER -HA " only 0.09 A apart %atoms " -11 -PRO -O " and " -15 -LEU -HD23" only 0.07 A apart %atoms " -11 -PRO -O " and " -22 -ALA -C " only 0.05 A apart %atoms " -11 -PRO -O " and " -32 -LYS -HD2 " only 0.09 A apart %atoms " -11 -PRO -O " and " -66 -TYR -N " only 0.06 A apart %atoms " -12 -GLY -N " and " -35 -PHE -CD2 " only 0.05 A apart %atoms " -12 -GLY -N " and " -38 -LYS -HZ2 " only 0.08 A apart %atoms " -12 -GLY -N " and " -40 -HIS -HB2 " only 0.09 A apart %atoms " -12 -GLY -N " and " -43 -ARG -CB " only 0.08 A apart %atoms " -12 -GLY -N " and " -46 -GLN -N " only 0.07 A apart %atoms " -12 -GLY -N " and " -58 -GLU -CB " only 0.07 A apart %atoms " -12 -GLY -HN " and " -16 -HIS -HA " only 0.05 A apart %atoms " -12 -GLY -HN " and " -52 -TYR -O " only 0.08 A apart %atoms " -12 -GLY -HN " and " -54 -GLN -CA " only 0.03 A apart %atoms " -12 -GLY -HN " and " -55 -GLU -CB " only 0.08 A apart %atoms " -12 -GLY -HN " and " -56 -GLU -HB2 " only 0.08 A apart %atoms " -12 -GLY -HN " and " -58 -GLU -C " only 0.08 A apart %atoms " -12 -GLY -HA1 " and " -25 -PHE -CD1 " only 0.06 A apart %atoms " -12 -GLY -HA1 " and " -45 -LYS -NZ " only 0.09 A apart %atoms " -12 -GLY -HA1 " and " -65 -SER -HG " only 0.08 A apart %atoms " -12 -GLY -HA2 " and " -16 -HIS -C " only 0.06 A apart %atoms " -12 -GLY -HA2 " and " -32 -LYS -HZ1 " only 0.05 A apart %atoms " -12 -GLY -HA2 " and " -44 -LEU -HA " only 0.08 A apart %atoms " -12 -GLY -C " and " -40 -HIS -O " only 0.08 A apart %atoms " -12 -GLY -C " and " -46 -GLN -HG2 " only 0.09 A apart %atoms " -12 -GLY -C " and " -67 -VAL -OT2 " only 0.05 A apart %atoms " -12 -GLY -O " and " -15 -LEU -HB2 " only 0.09 A apart %atoms " -12 -GLY -O " and " -47 -LEU -N " only 0.06 A apart %atoms " -12 -GLY -O " and " -66 -TYR -CD1 " only 0.08 A apart %atoms " -13 -GLY -N " and " -49 -VAL -HN " only 0.09 A apart %atoms " -13 -GLY -HN " and " -42 -LYS -HD2 " only 0.08 A apart %atoms " -13 -GLY -HN " and " -44 -LEU -HD11" only 0.09 A apart %atoms " -13 -GLY -HN " and " -55 -GLU -CG " only 0.07 A apart %atoms " -13 -GLY -HN " and " -56 -GLU -HG2 " only 0.03 A apart %atoms " -13 -GLY -HN " and " -57 -ALA -HA " only 0.08 A apart %atoms " -13 -GLY -CA " and " -56 -GLU -N " only 0.08 A apart %atoms " -13 -GLY -HA1 " and " -36 -ARG -HN " only 0.10 A apart %atoms " -13 -GLY -HA1 " and " -43 -ARG -HH12" only 0.08 A apart %atoms " -13 -GLY -HA1 " and " -59 -ARG -HB2 " only 0.07 A apart %atoms " -13 -GLY -HA1 " and " -59 -ARG -NH2 " only 0.09 A apart %atoms " -13 -GLY -HA1 " and " -67 -VAL -HG22" only 0.09 A apart %atoms " -13 -GLY -HA2 " and " -19 -LEU -CB " only 0.06 A apart %atoms " -13 -GLY -HA2 " and " -22 -ALA -CA " only 0.08 A apart %atoms " -13 -GLY -HA2 " and " -27 -ASP -HA " only 0.08 A apart %atoms " -13 -GLY -C " and " -19 -LEU -O " only 0.08 A apart %atoms " -13 -GLY -C " and " -24 -TYR -HA " only 0.07 A apart %atoms " -13 -GLY -C " and " -40 -HIS -C " only 0.10 A apart %atoms " -13 -GLY -C " and " -42 -LYS -N " only 0.04 A apart %atoms " -13 -GLY -C " and " -52 -TYR -CA " only 0.10 A apart %atoms " -13 -GLY -O " and " -32 -LYS -HA " only 0.09 A apart %atoms " -14 -GLY -N " and " -59 -ARG -O " only 0.09 A apart %atoms " -14 -GLY -N " and " -60 -ALA -C " only 0.05 A apart %atoms " -14 -GLY -HN " and " -24 -TYR -HD2 " only 0.05 A apart %atoms " -14 -GLY -HN " and " -27 -ASP -C " only 0.06 A apart %atoms " -14 -GLY -HN " and " -34 -HIS -HB2 " only 0.06 A apart %atoms " -14 -GLY -HN " and " -38 -LYS -HZ1 " only 0.08 A apart %atoms " -14 -GLY -HN " and " -50 -GLU -CD " only 0.07 A apart %atoms " -14 -GLY -HN " and " -66 -TYR -CE2 " only 0.07 A apart %atoms " -14 -GLY -CA " and " -19 -LEU -HG " only 0.08 A apart %atoms " -14 -GLY -CA " and " -19 -LEU -C " only 0.06 A apart %atoms " -14 -GLY -CA " and " -40 -HIS -N " only 0.09 A apart %atoms " -14 -GLY -CA " and " -60 -ALA -CB " only 0.08 A apart %atoms " -14 -GLY -HA1 " and " -24 -TYR -HD1 " only 0.07 A apart %atoms " -14 -GLY -HA1 " and " -27 -ASP -OD1 " only 0.09 A apart %atoms " -14 -GLY -HA1 " and " -31 -LEU -HD22" only 0.03 A apart %atoms " -14 -GLY -HA1 " and " -37 -SER -HG " only 0.04 A apart %atoms " -14 -GLY -HA1 " and " -41 -LYS -HZ2 " only 0.05 A apart %atoms " -14 -GLY -HA1 " and " -53 -SER -HA " only 0.09 A apart %atoms " -14 -GLY -HA1 " and " -55 -GLU -C " only 0.07 A apart %atoms " -14 -GLY -HA2 " and " -16 -HIS -HN " only 0.03 A apart %atoms " -14 -GLY -HA2 " and " -16 -HIS -NE2 " only 0.10 A apart %atoms " -14 -GLY -HA2 " and " -23 -ARG -HH22" only 0.05 A apart %atoms " -14 -GLY -HA2 " and " -28 -SER -O " only 0.09 A apart %atoms " -14 -GLY -C " and " -26 -ILE -O " only 0.06 A apart %atoms " -14 -GLY -C " and " -47 -LEU -CD2 " only 0.09 A apart %atoms " -14 -GLY -C " and " -51 -PRO -HD1 " only 0.07 A apart %atoms " -14 -GLY -C " and " -62 -GLY -O " only 0.06 A apart %atoms " -14 -GLY -O " and " -32 -LYS -HE2 " only 0.07 A apart %atoms " -14 -GLY -O " and " -47 -LEU -HB1 " only 0.07 A apart %atoms " -15 -LEU -N " and " -52 -TYR -C " only 0.09 A apart %atoms " -15 -LEU -N " and " -54 -GLN -HB1 " only 0.08 A apart %atoms " -15 -LEU -HN " and " -29 -THR -HG22" only 0.09 A apart %atoms " -15 -LEU -HN " and " -55 -GLU -CA " only 0.08 A apart %atoms " -15 -LEU -HN " and " -56 -GLU -O " only 0.03 A apart %atoms " -15 -LEU -CA " and " -32 -LYS -HG2 " only 0.09 A apart %atoms " -15 -LEU -CA " and " -33 -THR -C " only 0.04 A apart %atoms " -15 -LEU -CA " and " -48 -SER -O " only 0.09 A apart %atoms " -15 -LEU -CA " and " -57 -ALA -HN " only 0.08 A apart %atoms " -15 -LEU -CB " and " -44 -LEU -O " only 0.10 A apart %atoms " -15 -LEU -CB " and " -61 -ALA -HB3 " only 0.10 A apart %atoms " -15 -LEU -HB1 " and " -46 -GLN -HB2 " only 0.07 A apart %atoms " -15 -LEU -HB2 " and " -36 -ARG -HA " only 0.08 A apart %atoms " -15 -LEU -HB2 " and " -47 -LEU -N " only 0.06 A apart %atoms " -15 -LEU -CG " and " -33 -THR -O " only 0.08 A apart %atoms " -15 -LEU -CG " and " -42 -LYS -O " only 0.09 A apart %atoms " -15 -LEU -CG " and " -61 -ALA -HN " only 0.03 A apart %atoms " -15 -LEU -HG " and " -16 -HIS -C " only 0.09 A apart %atoms " -15 -LEU -HG " and " -36 -ARG -NE " only 0.08 A apart %atoms " -15 -LEU -HG " and " -36 -ARG -HH11" only 0.04 A apart %atoms " -15 -LEU -CD1 " and " -41 -LYS -CG " only 0.09 A apart %atoms " -15 -LEU -CD1 " and " -45 -LYS -O " only 0.08 A apart %atoms " -15 -LEU -CD1 " and " -59 -ARG -NE " only 0.10 A apart %atoms " -15 -LEU -HD11" and " -45 -LYS -HN " only 0.04 A apart %atoms " -15 -LEU -HD11" and " -66 -TYR -C " only 0.08 A apart %atoms " -15 -LEU -HD12" and " -36 -ARG -NH2 " only 0.10 A apart %atoms " -15 -LEU -HD12" and " -52 -TYR -HD2 " only 0.06 A apart %atoms " -15 -LEU -HD13" and " -20 -ALA -HB2 " only 0.07 A apart %atoms " -15 -LEU -HD13" and " -43 -ARG -HG2 " only 0.09 A apart %atoms " -15 -LEU -HD13" and " -51 -PRO -HA " only 0.09 A apart %atoms " -15 -LEU -HD13" and " -56 -GLU -HG1 " only 0.06 A apart %atoms " -15 -LEU -CD2 " and " -41 -LYS -HD2 " only 0.07 A apart %atoms " -15 -LEU -CD2 " and " -43 -ARG -HD1 " only 0.07 A apart %atoms " -15 -LEU -CD2 " and " -58 -GLU -HB1 " only 0.01 A apart %atoms " -15 -LEU -CD2 " and " -58 -GLU -HG1 " only 0.05 A apart %atoms " -15 -LEU -CD2 " and " -58 -GLU -O " only 0.04 A apart %atoms " -15 -LEU -HD21" and " -25 -PHE -CD1 " only 0.10 A apart %atoms " -15 -LEU -HD21" and " -43 -ARG -HN " only 0.09 A apart %atoms " -15 -LEU -HD21" and " -61 -ALA -N " only 0.05 A apart %atoms " -15 -LEU -HD21" and " -65 -SER -HG " only 0.09 A apart %atoms " -15 -LEU -HD22" and " -17 -ARG -HH12" only 0.09 A apart %atoms " -15 -LEU -HD22" and " -25 -PHE -HB2 " only 0.08 A apart %atoms " -15 -LEU -HD22" and " -25 -PHE -C " only 0.09 A apart %atoms " -15 -LEU -HD22" and " -25 -PHE -O " only 0.06 A apart %atoms " -15 -LEU -HD22" and " -41 -LYS -HZ1 " only 0.09 A apart %atoms " -15 -LEU -HD22" and " -47 -LEU -CB " only 0.09 A apart %atoms " -15 -LEU -HD23" and " -22 -ALA -C " only 0.07 A apart %atoms " -15 -LEU -HD23" and " -34 -HIS -HB1 " only 0.09 A apart %atoms " -15 -LEU -HD23" and " -66 -TYR -N " only 0.05 A apart %atoms " -15 -LEU -C " and " -66 -TYR -HN " only 0.08 A apart %atoms " -15 -LEU -C " and " -67 -VAL -CA " only 0.06 A apart %atoms " -16 -HIS -N " and " -33 -THR -HG1 " only 0.07 A apart %atoms " -16 -HIS -HN " and " -16 -HIS -NE2 " only 0.09 A apart %atoms " -16 -HIS -HN " and " -23 -ARG -HH22" only 0.06 A apart %atoms " -16 -HIS -HN " and " -26 -ILE -HD12" only 0.08 A apart %atoms " -16 -HIS -HN " and " -28 -SER -O " only 0.06 A apart %atoms " -16 -HIS -CA " and " -19 -LEU -HD11" only 0.08 A apart %atoms " -16 -HIS -CA " and " -23 -ARG -N " only 0.07 A apart %atoms " -16 -HIS -CA " and " -23 -ARG -CG " only 0.09 A apart %atoms " -16 -HIS -CA " and " -23 -ARG -NH1 " only 0.06 A apart %atoms " -16 -HIS -CA " and " -51 -PRO -CA " only 0.09 A apart %atoms " -16 -HIS -CA " and " -58 -GLU -HN " only 0.10 A apart %atoms " -16 -HIS -HA " and " -52 -TYR -O " only 0.03 A apart %atoms " -16 -HIS -HA " and " -54 -GLN -CA " only 0.06 A apart %atoms " -16 -HIS -HA " and " -55 -GLU -CB " only 0.03 A apart %atoms " -16 -HIS -HA " and " -56 -GLU -HB2 " only 0.09 A apart %atoms " -16 -HIS -HA " and " -58 -GLU -C " only 0.10 A apart %atoms " -16 -HIS -CB " and " -32 -LYS -HZ2 " only 0.06 A apart %atoms " -16 -HIS -CB " and " -51 -PRO -CD " only 0.05 A apart %atoms " -16 -HIS -HB1 " and " -43 -ARG -HH22" only 0.06 A apart %atoms " -16 -HIS -HB1 " and " -52 -TYR -CE2 " only 0.07 A apart %atoms " -16 -HIS -HB1 " and " -64 -GLY -O " only 0.08 A apart %atoms " -16 -HIS -HB1 " and " -67 -VAL -CG1 " only 0.04 A apart %atoms " -16 -HIS -HB2 " and " -35 -PHE -HA " only 0.06 A apart %atoms " -16 -HIS -HB2 " and " -35 -PHE -HZ " only 0.07 A apart %atoms " -16 -HIS -HB2 " and " -38 -LYS -HZ3 " only 0.08 A apart %atoms " -16 -HIS -HB2 " and " -48 -SER -HG " only 0.10 A apart %atoms " -16 -HIS -HB2 " and " -58 -GLU -CD " only 0.08 A apart %atoms " -16 -HIS -CG " and " -34 -HIS -NE2 " only 0.09 A apart %atoms " -16 -HIS -CG " and " -40 -HIS -HE2 " only 0.09 A apart %atoms " -16 -HIS -CG " and " -41 -LYS -N " only 0.08 A apart %atoms " -16 -HIS -CG " and " -46 -GLN -CB " only 0.04 A apart %atoms " -16 -HIS -CG " and " -48 -SER -HA " only 0.08 A apart %atoms " -16 -HIS -CG " and " -53 -SER -HB2 " only 0.09 A apart %atoms " -16 -HIS -CG " and " -60 -ALA -HB1 " only 0.07 A apart %atoms " -16 -HIS -CG " and " -63 -MET -HE1 " only 0.08 A apart %atoms " -16 -HIS -ND1 " and " -34 -HIS -CE1 " only 0.07 A apart %atoms " -16 -HIS -ND1 " and " -42 -LYS -CD " only 0.07 A apart %atoms " -16 -HIS -ND1 " and " -44 -LEU -O " only 0.09 A apart %atoms " -16 -HIS -ND1 " and " -45 -LYS -HZ3 " only 0.09 A apart %atoms " -16 -HIS -ND1 " and " -47 -LEU -CB " only 0.10 A apart %atoms " -16 -HIS -ND1 " and " -61 -ALA -HB3 " only 0.09 A apart %atoms " -16 -HIS -CD2 " and " -21 -CYS -N " only 0.05 A apart %atoms " -16 -HIS -CD2 " and " -26 -ILE -HG23" only 0.06 A apart %atoms " -16 -HIS -CD2 " and " -36 -ARG -N " only 0.06 A apart %atoms " -16 -HIS -CD2 " and " -42 -LYS -CE " only 0.10 A apart %atoms " -16 -HIS -CD2 " and " -59 -ARG -HB2 " only 0.09 A apart %atoms " -16 -HIS -HD2 " and " -42 -LYS -CE " only 0.08 A apart %atoms " -16 -HIS -CE1 " and " -32 -LYS -HG1 " only 0.09 A apart %atoms " -16 -HIS -NE2 " and " -23 -ARG -HH22" only 0.10 A apart %atoms " -16 -HIS -NE2 " and " -28 -SER -O " only 0.08 A apart %atoms " -16 -HIS -HE2 " and " -43 -ARG -N " only 0.10 A apart %atoms " -16 -HIS -C " and " -32 -LYS -HZ1 " only 0.07 A apart %atoms " -16 -HIS -C " and " -44 -LEU -HA " only 0.05 A apart %atoms " -16 -HIS -O " and " -35 -PHE -CZ " only 0.06 A apart %atoms " -17 -ARG -N " and " -28 -SER -C " only 0.07 A apart %atoms " -17 -ARG -N " and " -32 -LYS -HN " only 0.07 A apart %atoms " -17 -ARG -N " and " -34 -HIS -HE2 " only 0.08 A apart %atoms " -17 -ARG -N " and " -54 -GLN -C " only 0.06 A apart %atoms " -17 -ARG -HN " and " -59 -ARG -NH1 " only 0.09 A apart %atoms " -17 -ARG -HN " and " -59 -ARG -C " only 0.09 A apart %atoms " -17 -ARG -CA " and " -21 -CYS -O " only 0.09 A apart %atoms " -17 -ARG -CA " and " -35 -PHE -CD1 " only 0.08 A apart %atoms " -17 -ARG -CA " and " -50 -GLU -HG2 " only 0.07 A apart %atoms " -17 -ARG -CA " and " -57 -ALA -HB2 " only 0.06 A apart %atoms " -17 -ARG -HA " and " -46 -GLN -CA " only 0.10 A apart %atoms " -17 -ARG -CB " and " -17 -ARG -HH21" only 0.10 A apart %atoms " -17 -ARG -CB " and " -36 -ARG -HH22" only 0.10 A apart %atoms " -17 -ARG -CB " and " -43 -ARG -CD " only 0.07 A apart %atoms " -17 -ARG -HB1 " and " -36 -ARG -HB1 " only 0.09 A apart %atoms " -17 -ARG -HB1 " and " -47 -LEU -HB2 " only 0.04 A apart %atoms " -17 -ARG -HB1 " and " -49 -VAL -CG1 " only 0.07 A apart %atoms " -17 -ARG -HB2 " and " -24 -TYR -HB2 " only 0.09 A apart %atoms " -17 -ARG -HB2 " and " -25 -PHE -HE2 " only 0.05 A apart %atoms " -17 -ARG -HB2 " and " -29 -THR -O " only 0.05 A apart %atoms " -17 -ARG -HB2 " and " -33 -THR -HB " only 0.02 A apart %atoms " -17 -ARG -HB2 " and " -34 -HIS -HD2 " only 0.06 A apart %atoms " -17 -ARG -HB2 " and " -40 -HIS -CE1 " only 0.08 A apart %atoms " -17 -ARG -HB2 " and " -40 -HIS -NE2 " only 0.10 A apart %atoms " -17 -ARG -HB2 " and " -57 -ALA -CA " only 0.10 A apart %atoms " -17 -ARG -HB2 " and " -64 -GLY -HA2 " only 0.08 A apart %atoms " -17 -ARG -CG " and " -34 -HIS -HE1 " only 0.10 A apart %atoms " -17 -ARG -CG " and " -55 -GLU -OE1 " only 0.08 A apart %atoms " -17 -ARG -CG " and " -61 -ALA -O " only 0.08 A apart %atoms " -17 -ARG -HG1 " and " -23 -ARG -HG1 " only 0.08 A apart %atoms " -17 -ARG -HG1 " and " -43 -ARG -HA " only 0.09 A apart %atoms " -17 -ARG -HG1 " and " -53 -SER -HB2 " only 0.10 A apart %atoms " -17 -ARG -HG2 " and " -17 -ARG -C " only 0.07 A apart %atoms " -17 -ARG -HG2 " and " -21 -CYS -CA " only 0.07 A apart %atoms " -17 -ARG -HG2 " and " -23 -ARG -CZ " only 0.08 A apart %atoms " -17 -ARG -HG2 " and " -35 -PHE -CA " only 0.09 A apart %atoms " -17 -ARG -HG2 " and " -51 -PRO -HG2 " only 0.09 A apart %atoms " -17 -ARG -HG2 " and " -53 -SER -HG " only 0.10 A apart %atoms " -17 -ARG -CD " and " -21 -CYS -CB " only 0.04 A apart %atoms " -17 -ARG -CD " and " -21 -CYS -SG " only 0.06 A apart %atoms " -17 -ARG -HD1 " and " -38 -LYS -N " only 0.08 A apart %atoms " -17 -ARG -HD1 " and " -45 -LYS -C " only 0.06 A apart %atoms " -17 -ARG -HD2 " and " -24 -TYR -CD1 " only 0.07 A apart %atoms " -17 -ARG -HD2 " and " -24 -TYR -HE1 " only 0.09 A apart %atoms " -17 -ARG -HD2 " and " -47 -LEU -C " only 0.10 A apart %atoms " -17 -ARG -HD2 " and " -56 -GLU -N " only 0.07 A apart %atoms " -17 -ARG -NE " and " -18 -CYS -HB1 " only 0.09 A apart %atoms " -17 -ARG -NE " and " -38 -LYS -HE1 " only 0.09 A apart %atoms " -17 -ARG -NE " and " -44 -LEU -HD23" only 0.10 A apart %atoms " -17 -ARG -NE " and " -47 -LEU -HG " only 0.04 A apart %atoms " -17 -ARG -NE " and " -49 -VAL -HB " only 0.06 A apart %atoms " -17 -ARG -NE " and " -62 -GLY -HA1 " only 0.10 A apart %atoms " -17 -ARG -NE " and " -65 -SER -CB " only 0.05 A apart %atoms " -17 -ARG -HE " and " -19 -LEU -HB2 " only 0.09 A apart %atoms " -17 -ARG -HE " and " -37 -SER -CA " only 0.06 A apart %atoms " -17 -ARG -HE " and " -52 -TYR -HN " only 0.05 A apart %atoms " -17 -ARG -HE " and " -66 -TYR -CE1 " only 0.08 A apart %atoms " -17 -ARG -CZ " and " -26 -ILE -HG23" only 0.06 A apart %atoms " -17 -ARG -CZ " and " -36 -ARG -N " only 0.08 A apart %atoms " -17 -ARG -CZ " and " -44 -LEU -HD12" only 0.09 A apart %atoms " -17 -ARG -CZ " and " -46 -GLN -HE22" only 0.10 A apart %atoms " -17 -ARG -CZ " and " -59 -ARG -NH2 " only 0.10 A apart %atoms " -17 -ARG -CZ " and " -66 -TYR -HA " only 0.07 A apart %atoms " -17 -ARG -NH1 " and " -19 -LEU -CG " only 0.07 A apart %atoms " -17 -ARG -NH1 " and " -25 -PHE -CZ " only 0.10 A apart %atoms " -17 -ARG -NH1 " and " -29 -THR -HG22" only 0.08 A apart %atoms " -17 -ARG -NH1 " and " -49 -VAL -CB " only 0.09 A apart %atoms " -17 -ARG -NH1 " and " -55 -GLU -CA " only 0.08 A apart %atoms " -17 -ARG -NH1 " and " -65 -SER -C " only 0.01 A apart %atoms " -17 -ARG -HH12" and " -25 -PHE -HB2 " only 0.05 A apart %atoms " -17 -ARG -HH12" and " -28 -SER -N " only 0.09 A apart %atoms " -17 -ARG -HH12" and " -38 -LYS -HZ1 " only 0.08 A apart %atoms " -17 -ARG -HH12" and " -45 -LYS -HZ3 " only 0.05 A apart %atoms " -17 -ARG -HH12" and " -47 -LEU -CB " only 0.09 A apart %atoms " -17 -ARG -HH12" and " -49 -VAL -HG11" only 0.09 A apart %atoms " -17 -ARG -NH2 " and " -50 -GLU -OE2 " only 0.05 A apart %atoms " -17 -ARG -NH2 " and " -59 -ARG -N " only 0.08 A apart %atoms " -17 -ARG -HH22" and " -23 -ARG -HD1 " only 0.09 A apart %atoms " -17 -ARG -HH22" and " -52 -TYR -CD1 " only 0.08 A apart %atoms " -17 -ARG -HH22" and " -56 -GLU -O " only 0.08 A apart %atoms " -17 -ARG -HH22" and " -67 -VAL -HG11" only 0.09 A apart %atoms " -17 -ARG -C " and " -21 -CYS -CA " only 0.03 A apart %atoms " -17 -ARG -C " and " -21 -CYS -C " only 0.07 A apart %atoms " -17 -ARG -C " and " -23 -ARG -CZ " only 0.09 A apart %atoms " -17 -ARG -C " and " -31 -LEU -CD1 " only 0.09 A apart %atoms " -17 -ARG -C " and " -39 -ASP -OD1 " only 0.09 A apart %atoms " -17 -ARG -C " and " -51 -PRO -HG2 " only 0.06 A apart %atoms " -17 -ARG -C " and " -59 -ARG -CB " only 0.06 A apart %atoms " -17 -ARG -O " and " -23 -ARG -NH2 " only 0.08 A apart %atoms " -17 -ARG -O " and " -25 -PHE -CZ " only 0.09 A apart %atoms " -17 -ARG -O " and " -42 -LYS -HE1 " only 0.07 A apart %atoms " -17 -ARG -O " and " -56 -GLU -CA " only 0.06 A apart %atoms " -17 -ARG -O " and " -57 -ALA -C " only 0.09 A apart %atoms " -17 -ARG -O " and " -63 -MET -CB " only 0.08 A apart %atoms " -18 -CYS -N " and " -45 -LYS -CB " only 0.08 A apart %atoms " -18 -CYS -HN " and " -45 -LYS -NZ " only 0.09 A apart %atoms " -18 -CYS -CA " and " -19 -LEU -HN " only 0.09 A apart %atoms " -18 -CYS -CA " and " -47 -LEU -HG " only 0.08 A apart %atoms " -18 -CYS -CA " and " -49 -VAL -HB " only 0.06 A apart %atoms " -18 -CYS -HA " and " -38 -LYS -HZ2 " only 0.04 A apart %atoms " -18 -CYS -HA " and " -40 -HIS -CE1 " only 0.08 A apart %atoms " -18 -CYS -HA " and " -44 -LEU -CD1 " only 0.09 A apart %atoms " -18 -CYS -HA " and " -46 -GLN -N " only 0.04 A apart %atoms " -18 -CYS -HA " and " -46 -GLN -HA " only 0.04 A apart %atoms " -18 -CYS -CB " and " -41 -LYS -CD " only 0.08 A apart %atoms " -18 -CYS -CB " and " -43 -ARG -HB1 " only 0.07 A apart %atoms " -18 -CYS -CB " and " -51 -PRO -CB " only 0.03 A apart %atoms " -18 -CYS -CB " and " -67 -VAL -N " only 0.02 A apart %atoms " -18 -CYS -HB1 " and " -19 -LEU -HB2 " only 0.09 A apart %atoms " -18 -CYS -HB1 " and " -38 -LYS -HE1 " only 0.06 A apart %atoms " -18 -CYS -HB1 " and " -42 -LYS -NZ " only 0.07 A apart %atoms " -18 -CYS -HB1 " and " -47 -LEU -HG " only 0.09 A apart %atoms " -18 -CYS -HB1 " and " -62 -GLY -HA1 " only 0.07 A apart %atoms " -18 -CYS -HB2 " and " -19 -LEU -HD13" only 0.08 A apart %atoms " -18 -CYS -HB2 " and " -50 -GLU -CD " only 0.10 A apart %atoms " -18 -CYS -HB2 " and " -52 -TYR -CG " only 0.05 A apart %atoms " -18 -CYS -SG " and " -50 -GLU -HG1 " only 0.09 A apart %atoms " -18 -CYS -SG " and " -67 -VAL -OT2 " only 0.08 A apart %atoms " -18 -CYS -HG " and " -45 -LYS -HB1 " only 0.08 A apart %atoms " -18 -CYS -HG " and " -55 -GLU -HN " only 0.09 A apart %atoms " -18 -CYS -C " and " -26 -ILE -HG11" only 0.04 A apart %atoms " -18 -CYS -C " and " -28 -SER -HG " only 0.05 A apart %atoms " -18 -CYS -O " and " -26 -ILE -CG1 " only 0.05 A apart %atoms " -18 -CYS -O " and " -66 -TYR -OH " only 0.06 A apart %atoms " -19 -LEU -N " and " -41 -LYS -O " only 0.08 A apart %atoms " -19 -LEU -HN " and " -31 -LEU -CG " only 0.09 A apart %atoms " -19 -LEU -HN " and " -47 -LEU -HG " only 0.10 A apart %atoms " -19 -LEU -CA " and " -21 -CYS -HB1 " only 0.08 A apart %atoms " -19 -LEU -CA " and " -40 -HIS -ND1 " only 0.07 A apart %atoms " -19 -LEU -CA " and " -42 -LYS -CA " only 0.06 A apart %atoms " -19 -LEU -CA " and " -45 -LYS -HD2 " only 0.06 A apart %atoms " -19 -LEU -CA " and " -47 -LEU -HD13" only 0.07 A apart %atoms " -19 -LEU -HA " and " -32 -LYS -HZ3 " only 0.08 A apart %atoms " -19 -LEU -HA " and " -33 -THR -HG21" only 0.09 A apart %atoms " -19 -LEU -HA " and " -50 -GLU -HA " only 0.08 A apart %atoms " -19 -LEU -CB " and " -28 -SER -HB2 " only 0.09 A apart %atoms " -19 -LEU -CB " and " -46 -GLN -CD " only 0.08 A apart %atoms " -19 -LEU -HB1 " and " -22 -ALA -HB3 " only 0.09 A apart %atoms " -19 -LEU -HB1 " and " -25 -PHE -CD2 " only 0.06 A apart %atoms " -19 -LEU -HB1 " and " -43 -ARG -HH12" only 0.08 A apart %atoms " -19 -LEU -HB1 " and " -44 -LEU -C " only 0.04 A apart %atoms " -19 -LEU -HB1 " and " -67 -VAL -HG22" only 0.10 A apart %atoms " -19 -LEU -HB2 " and " -37 -SER -CA " only 0.07 A apart %atoms " -19 -LEU -HB2 " and " -38 -LYS -HE1 " only 0.08 A apart %atoms " -19 -LEU -HB2 " and " -42 -LYS -NZ " only 0.09 A apart %atoms " -19 -LEU -HB2 " and " -52 -TYR -HN " only 0.06 A apart %atoms " -19 -LEU -HB2 " and " -52 -TYR -CE1 " only 0.09 A apart %atoms " -19 -LEU -HB2 " and " -66 -TYR -CE1 " only 0.10 A apart %atoms " -19 -LEU -CG " and " -29 -THR -HG22" only 0.05 A apart %atoms " -19 -LEU -CG " and " -44 -LEU -N " only 0.08 A apart %atoms " -19 -LEU -CG " and " -55 -GLU -CA " only 0.08 A apart %atoms " -19 -LEU -CG " and " -65 -SER -C " only 0.06 A apart %atoms " -19 -LEU -HG " and " -36 -ARG -CA " only 0.07 A apart %atoms " -19 -LEU -HG " and " -38 -LYS -HG2 " only 0.10 A apart %atoms " -19 -LEU -HG " and " -60 -ALA -CA " only 0.10 A apart %atoms " -19 -LEU -HG " and " -60 -ALA -CB " only 0.09 A apart %atoms " -19 -LEU -CD1 " and " -23 -ARG -HH11" only 0.08 A apart %atoms " -19 -LEU -CD1 " and " -45 -LYS -CG " only 0.05 A apart %atoms " -19 -LEU -CD1 " and " -49 -VAL -HG21" only 0.07 A apart %atoms " -19 -LEU -CD1 " and " -55 -GLU -HB2 " only 0.08 A apart %atoms " -19 -LEU -CD1 " and " -55 -GLU -OE1 " only 0.09 A apart %atoms " -19 -LEU -CD1 " and " -56 -GLU -C " only 0.08 A apart %atoms " -19 -LEU -HD11" and " -23 -ARG -NH1 " only 0.10 A apart %atoms " -19 -LEU -HD11" and " -51 -PRO -CA " only 0.09 A apart %atoms " -19 -LEU -HD12" and " -36 -ARG -CA " only 0.07 A apart %atoms " -19 -LEU -HD12" and " -38 -LYS -HG2 " only 0.05 A apart %atoms " -19 -LEU -HD12" and " -44 -LEU -HD21" only 0.10 A apart %atoms " -19 -LEU -HD12" and " -66 -TYR -C " only 0.10 A apart %atoms " -19 -LEU -HD13" and " -47 -LEU -HD21" only 0.06 A apart %atoms " -19 -LEU -HD13" and " -52 -TYR -CG " only 0.08 A apart %atoms " -19 -LEU -CD2 " and " -55 -GLU -HA " only 0.03 A apart %atoms " -19 -LEU -HD21" and " -52 -TYR -HD1 " only 0.10 A apart %atoms " -19 -LEU -HD21" and " -63 -MET -HN " only 0.08 A apart %atoms " -19 -LEU -HD22" and " -41 -LYS -HD1 " only 0.06 A apart %atoms " -19 -LEU -HD22" and " -47 -LEU -HD12" only 0.10 A apart %atoms " -19 -LEU -HD23" and " -67 -VAL -HB " only 0.07 A apart %atoms " -19 -LEU -C " and " -23 -ARG -CD " only 0.10 A apart %atoms " -19 -LEU -C " and " -40 -HIS -N " only 0.04 A apart %atoms " -19 -LEU -C " and " -40 -HIS -HA " only 0.05 A apart %atoms " -19 -LEU -C " and " -49 -VAL -HG23" only 0.07 A apart %atoms " -19 -LEU -O " and " -24 -TYR -HA " only 0.10 A apart %atoms " -19 -LEU -O " and " -26 -ILE -HD11" only 0.04 A apart %atoms " -19 -LEU -O " and " -40 -HIS -C " only 0.04 A apart %atoms " -19 -LEU -O " and " -42 -LYS -N " only 0.10 A apart %atoms " -19 -LEU -O " and " -52 -TYR -CA " only 0.09 A apart %atoms " -19 -LEU -O " and " -54 -GLN -HN " only 0.09 A apart %atoms " -20 -ALA -N " and " -33 -THR -HG21" only 0.06 A apart %atoms " -20 -ALA -N " and " -35 -PHE -CD1 " only 0.07 A apart %atoms " -20 -ALA -N " and " -50 -GLU -CA " only 0.05 A apart %atoms " -20 -ALA -N " and " -57 -ALA -HB2 " only 0.07 A apart %atoms " -20 -ALA -N " and " -66 -TYR -HE1 " only 0.10 A apart %atoms " -20 -ALA -HN " and " -42 -LYS -HG2 " only 0.08 A apart %atoms " -20 -ALA -HN " and " -53 -SER -N " only 0.05 A apart %atoms " -20 -ALA -HA " and " -36 -ARG -CZ " only 0.06 A apart %atoms " -20 -ALA -HA " and " -45 -LYS -CD " only 0.09 A apart %atoms " -20 -ALA -CB " and " -35 -PHE -HE1 " only 0.09 A apart %atoms " -20 -ALA -CB " and " -47 -LEU -CG " only 0.07 A apart %atoms " -20 -ALA -HB1 " and " -28 -SER -HA " only 0.09 A apart %atoms " -20 -ALA -HB1 " and " -32 -LYS -HG1 " only 0.08 A apart %atoms " -20 -ALA -HB1 " and " -39 -ASP -HA " only 0.05 A apart %atoms " -20 -ALA -HB1 " and " -41 -LYS -CA " only 0.10 A apart %atoms " -20 -ALA -HB1 " and " -42 -LYS -HD2 " only 0.07 A apart %atoms " -20 -ALA -HB1 " and " -43 -ARG -HH21" only 0.10 A apart %atoms " -20 -ALA -HB1 " and " -55 -GLU -CG " only 0.06 A apart %atoms " -20 -ALA -HB2 " and " -56 -GLU -HG1 " only 0.05 A apart %atoms " -20 -ALA -HB3 " and " -42 -LYS -HA " only 0.04 A apart %atoms " -20 -ALA -HB3 " and " -42 -LYS -HZ1 " only 0.09 A apart %atoms " -20 -ALA -HB3 " and " -59 -ARG -HG2 " only 0.10 A apart %atoms " -20 -ALA -C " and " -43 -ARG -CG " only 0.07 A apart %atoms " -20 -ALA -C " and " -63 -MET -CG " only 0.07 A apart %atoms " -21 -CYS -N " and " -26 -ILE -HG23" only 0.06 A apart %atoms " -21 -CYS -N " and " -36 -ARG -N " only 0.09 A apart %atoms " -21 -CYS -N " and " -59 -ARG -HB2 " only 0.09 A apart %atoms " -21 -CYS -HN " and " -22 -ALA -CA " only 0.10 A apart %atoms " -21 -CYS -HN " and " -53 -SER -OG " only 0.08 A apart %atoms " -21 -CYS -HN " and " -55 -GLU -N " only 0.04 A apart %atoms " -21 -CYS -CA " and " -23 -ARG -CZ " only 0.06 A apart %atoms " -21 -CYS -CA " and " -31 -LEU -CD1 " only 0.06 A apart %atoms " -21 -CYS -CA " and " -39 -ASP -OD1 " only 0.07 A apart %atoms " -21 -CYS -CA " and " -51 -PRO -HG2 " only 0.06 A apart %atoms " -21 -CYS -CA " and " -59 -ARG -CB " only 0.08 A apart %atoms " -21 -CYS -HA " and " -40 -HIS -HE2 " only 0.08 A apart %atoms " -21 -CYS -HA " and " -41 -LYS -HB2 " only 0.04 A apart %atoms " -21 -CYS -HA " and " -54 -GLN -HB2 " only 0.06 A apart %atoms " -21 -CYS -HA " and " -66 -TYR -CZ " only 0.07 A apart %atoms " -21 -CYS -CB " and " -41 -LYS -O " only 0.07 A apart %atoms " -21 -CYS -HB1 " and " -40 -HIS -HD2 " only 0.07 A apart %atoms " -21 -CYS -HB1 " and " -45 -LYS -HD2 " only 0.09 A apart %atoms " -21 -CYS -HB1 " and " -46 -GLN -O " only 0.08 A apart %atoms " -21 -CYS -HB1 " and " -66 -TYR -CA " only 0.09 A apart %atoms " -21 -CYS -HB2 " and " -25 -PHE -CE2 " only 0.06 A apart %atoms " -21 -CYS -HB2 " and " -57 -ALA -HB1 " only 0.10 A apart %atoms " -21 -CYS -HG " and " -26 -ILE -HG21" only 0.07 A apart %atoms " -21 -CYS -HG " and " -31 -LEU -HN " only 0.09 A apart %atoms " -21 -CYS -C " and " -59 -ARG -CB " only 0.08 A apart %atoms " -21 -CYS -O " and " -41 -LYS -CD " only 0.05 A apart %atoms " -22 -ALA -N " and " -42 -LYS -HZ3 " only 0.04 A apart %atoms " -22 -ALA -N " and " -43 -ARG -NH1 " only 0.09 A apart %atoms " -22 -ALA -HN " and " -33 -THR -HG1 " only 0.10 A apart %atoms " -22 -ALA -CA " and " -27 -ASP -HA " only 0.10 A apart %atoms " -22 -ALA -CA " and " -35 -PHE -HD1 " only 0.08 A apart %atoms " -22 -ALA -CA " and " -53 -SER -OG " only 0.06 A apart %atoms " -22 -ALA -HA " and " -26 -ILE -CG1 " only 0.10 A apart %atoms " -22 -ALA -HA " and " -43 -ARG -HE " only 0.09 A apart %atoms " -22 -ALA -HA " and " -55 -GLU -OE2 " only 0.08 A apart %atoms " -22 -ALA -HA " and " -66 -TYR -OH " only 0.05 A apart %atoms " -22 -ALA -CB " and " -23 -ARG -HD1 " only 0.08 A apart %atoms " -22 -ALA -CB " and " -26 -ILE -CD1 " only 0.06 A apart %atoms " -22 -ALA -CB " and " -51 -PRO -CG " only 0.06 A apart %atoms " -22 -ALA -CB " and " -63 -MET -HE3 " only 0.08 A apart %atoms " -22 -ALA -HB1 " and " -26 -ILE -HD13" only 0.07 A apart %atoms " -22 -ALA -HB1 " and " -41 -LYS -HE2 " only 0.08 A apart %atoms " -22 -ALA -HB1 " and " -58 -GLU -OE2 " only 0.06 A apart %atoms " -22 -ALA -HB1 " and " -61 -ALA -CB " only 0.08 A apart %atoms " -22 -ALA -HB2 " and " -24 -TYR -HB1 " only 0.01 A apart %atoms " -22 -ALA -HB2 " and " -51 -PRO -C " only 0.07 A apart %atoms " -22 -ALA -HB2 " and " -55 -GLU -HB1 " only 0.09 A apart %atoms " -22 -ALA -HB2 " and " -66 -TYR -HD2 " only 0.09 A apart %atoms " -22 -ALA -HB3 " and " -29 -THR -C " only 0.07 A apart %atoms " -22 -ALA -HB3 " and " -44 -LEU -C " only 0.06 A apart %atoms " -22 -ALA -C " and " -32 -LYS -HD2 " only 0.08 A apart %atoms " -22 -ALA -C " and " -66 -TYR -N " only 0.07 A apart %atoms " -22 -ALA -O " and " -57 -ALA -HB2 " only 0.09 A apart %atoms " -23 -ARG -N " and " -23 -ARG -NH1 " only 0.01 A apart %atoms " -23 -ARG -N " and " -51 -PRO -CA " only 0.08 A apart %atoms " -23 -ARG -N " and " -58 -GLU -HN " only 0.08 A apart %atoms " -23 -ARG -HN " and " -25 -PHE -CB " only 0.04 A apart %atoms " -23 -ARG -HN " and " -34 -HIS -HE2 " only 0.08 A apart %atoms " -23 -ARG -HN " and " -50 -GLU -O " only 0.07 A apart %atoms " -23 -ARG -HN " and " -54 -GLN -C " only 0.08 A apart %atoms " -23 -ARG -HN " and " -55 -GLU -HB2 " only 0.09 A apart %atoms " -23 -ARG -HN " and " -67 -VAL -HG12" only 0.08 A apart %atoms " -23 -ARG -CA " and " -23 -ARG -HH12" only 0.08 A apart %atoms " -23 -ARG -CA " and " -31 -LEU -HD11" only 0.08 A apart %atoms " -23 -ARG -HA " and " -35 -PHE -CG " only 0.08 A apart %atoms " -23 -ARG -HA " and " -52 -TYR -HH " only 0.05 A apart %atoms " -23 -ARG -CB " and " -63 -MET -HG1 " only 0.06 A apart %atoms " -23 -ARG -HB1 " and " -24 -TYR -CB " only 0.10 A apart %atoms " -23 -ARG -HB1 " and " -51 -PRO -HB2 " only 0.09 A apart %atoms " -23 -ARG -HB1 " and " -52 -TYR -OH " only 0.07 A apart %atoms " -23 -ARG -HB1 " and " -57 -ALA -O " only 0.10 A apart %atoms " -23 -ARG -HB2 " and " -25 -PHE -HD2 " only 0.08 A apart %atoms " -23 -ARG -HB2 " and " -29 -THR -HG23" only 0.04 A apart %atoms " -23 -ARG -HB2 " and " -35 -PHE -HE1 " only 0.10 A apart %atoms " -23 -ARG -CG " and " -36 -ARG -HA " only 0.07 A apart %atoms " -23 -ARG -CG " and " -51 -PRO -CA " only 0.07 A apart %atoms " -23 -ARG -CG " and " -58 -GLU -HN " only 0.07 A apart %atoms " -23 -ARG -HG1 " and " -33 -THR -HB " only 0.09 A apart %atoms " -23 -ARG -CD " and " -40 -HIS -HA " only 0.08 A apart %atoms " -23 -ARG -HD1 " and " -26 -ILE -CD1 " only 0.07 A apart %atoms " -23 -ARG -HD1 " and " -51 -PRO -CG " only 0.08 A apart %atoms " -23 -ARG -HD1 " and " -63 -MET -HE3 " only 0.09 A apart %atoms " -23 -ARG -HD2 " and " -46 -GLN -OE1 " only 0.09 A apart %atoms " -23 -ARG -HD2 " and " -51 -PRO -HD1 " only 0.10 A apart %atoms " -23 -ARG -HD2 " and " -66 -TYR -HE2 " only 0.07 A apart %atoms " -23 -ARG -NE " and " -29 -THR -HN " only 0.08 A apart %atoms " -23 -ARG -NE " and " -55 -GLU -OE2 " only 0.08 A apart %atoms " -23 -ARG -NE " and " -59 -ARG -HB1 " only 0.05 A apart %atoms " -23 -ARG -HE " and " -67 -VAL -CG2 " only 0.06 A apart %atoms " -23 -ARG -CZ " and " -31 -LEU -CD1 " only 0.03 A apart %atoms " -23 -ARG -CZ " and " -39 -ASP -OD1 " only 0.05 A apart %atoms " -23 -ARG -CZ " and " -53 -SER -HG " only 0.10 A apart %atoms " -23 -ARG -NH1 " and " -51 -PRO -CA " only 0.08 A apart %atoms " -23 -ARG -NH1 " and " -58 -GLU -HN " only 0.08 A apart %atoms " -23 -ARG -HH11" and " -32 -LYS -HD2 " only 0.08 A apart %atoms " -23 -ARG -HH11" and " -34 -HIS -HE1 " only 0.04 A apart %atoms " -23 -ARG -HH11" and " -45 -LYS -CG " only 0.09 A apart %atoms " -23 -ARG -HH11" and " -48 -SER -HB1 " only 0.09 A apart %atoms " -23 -ARG -HH11" and " -49 -VAL -HG21" only 0.08 A apart %atoms " -23 -ARG -HH11" and " -55 -GLU -HB2 " only 0.10 A apart %atoms " -23 -ARG -HH11" and " -55 -GLU -OE1 " only 0.08 A apart %atoms " -23 -ARG -HH11" and " -56 -GLU -C " only 0.03 A apart %atoms " -23 -ARG -HH12" and " -31 -LEU -HD11" only 0.04 A apart %atoms " -23 -ARG -HH12" and " -52 -TYR -CD2 " only 0.05 A apart %atoms " -23 -ARG -HH12" and " -59 -ARG -HA " only 0.09 A apart %atoms " -23 -ARG -HH12" and " -63 -MET -CG " only 0.09 A apart %atoms " -23 -ARG -NH2 " and " -25 -PHE -CZ " only 0.06 A apart %atoms " -23 -ARG -NH2 " and " -26 -ILE -HD11" only 0.09 A apart %atoms " -23 -ARG -NH2 " and " -42 -LYS -HE1 " only 0.08 A apart %atoms " -23 -ARG -HH21" and " -59 -ARG -HD2 " only 0.05 A apart %atoms " -23 -ARG -HH22" and " -53 -SER -O " only 0.08 A apart %atoms " -23 -ARG -HH22" and " -67 -VAL -HG13" only 0.10 A apart %atoms " -23 -ARG -C " and " -25 -PHE -HA " only 0.08 A apart %atoms " -23 -ARG -C " and " -65 -SER -HA " only 0.06 A apart %atoms " -23 -ARG -O " and " -26 -ILE -HG12" only 0.08 A apart %atoms " -23 -ARG -O " and " -40 -HIS -CB " only 0.09 A apart %atoms " -23 -ARG -O " and " -45 -LYS -HE2 " only 0.05 A apart %atoms " -23 -ARG -O " and " -63 -MET -HG2 " only 0.06 A apart %atoms " -24 -TYR -N " and " -33 -THR -CA " only 0.10 A apart %atoms " -24 -TYR -N " and " -40 -HIS -N " only 0.10 A apart %atoms " -24 -TYR -N " and " -52 -TYR -CE1 " only 0.10 A apart %atoms " -24 -TYR -HN " and " -24 -TYR -OH " only 0.09 A apart %atoms " -24 -TYR -HN " and " -32 -LYS -HE2 " only 0.08 A apart %atoms " -24 -TYR -HN " and " -47 -LEU -HB1 " only 0.10 A apart %atoms " -24 -TYR -CA " and " -55 -GLU -HG1 " only 0.06 A apart %atoms " -24 -TYR -CA " and " -58 -GLU -HG2 " only 0.08 A apart %atoms " -24 -TYR -HA " and " -40 -HIS -C " only 0.09 A apart %atoms " -24 -TYR -HA " and " -42 -LYS -N " only 0.04 A apart %atoms " -24 -TYR -CB " and " -52 -TYR -OH " only 0.07 A apart %atoms " -24 -TYR -HB1 " and " -51 -PRO -C " only 0.08 A apart %atoms " -24 -TYR -HB1 " and " -66 -TYR -HD2 " only 0.08 A apart %atoms " -24 -TYR -HB2 " and " -25 -PHE -HE2 " only 0.04 A apart %atoms " -24 -TYR -HB2 " and " -47 -LEU -CD1 " only 0.09 A apart %atoms " -24 -TYR -CG " and " -49 -VAL -O " only 0.10 A apart %atoms " -24 -TYR -CG " and " -55 -GLU -HG2 " only 0.09 A apart %atoms " -24 -TYR -CG " and " -62 -GLY -C " only 0.09 A apart %atoms " -24 -TYR -CD1 " and " -31 -LEU -HD23" only 0.07 A apart %atoms " -24 -TYR -CD1 " and " -32 -LYS -HB2 " only 0.06 A apart %atoms " -24 -TYR -CD1 " and " -45 -LYS -HZ2 " only 0.08 A apart %atoms " -24 -TYR -HD1 " and " -27 -ASP -OD1 " only 0.10 A apart %atoms " -24 -TYR -HD1 " and " -31 -LEU -HD22" only 0.08 A apart %atoms " -24 -TYR -HD1 " and " -36 -ARG -CB " only 0.06 A apart %atoms " -24 -TYR -HD1 " and " -37 -SER -HG " only 0.04 A apart %atoms " -24 -TYR -HD1 " and " -41 -LYS -HZ2 " only 0.07 A apart %atoms " -24 -TYR -HD1 " and " -45 -LYS -NZ " only 0.09 A apart %atoms " -24 -TYR -HD1 " and " -47 -LEU -HD23" only 0.08 A apart %atoms " -24 -TYR -HD1 " and " -55 -GLU -C " only 0.04 A apart %atoms " -24 -TYR -CD2 " and " -59 -ARG -HN " only 0.06 A apart %atoms " -24 -TYR -CD2 " and " -61 -ALA -HA " only 0.07 A apart %atoms " -24 -TYR -HD2 " and " -27 -ASP -C " only 0.02 A apart %atoms " -24 -TYR -HD2 " and " -34 -HIS -HB2 " only 0.03 A apart %atoms " -24 -TYR -HD2 " and " -34 -HIS -CE1 " only 0.10 A apart %atoms " -24 -TYR -HD2 " and " -38 -LYS -HZ1 " only 0.09 A apart %atoms " -24 -TYR -HD2 " and " -50 -GLU -CD " only 0.05 A apart %atoms " -24 -TYR -HE1 " and " -47 -LEU -C " only 0.08 A apart %atoms " -24 -TYR -CE2 " and " -54 -GLN -HE22" only 0.08 A apart %atoms " -24 -TYR -HE2 " and " -26 -ILE -CA " only 0.08 A apart %atoms " -24 -TYR -CZ " and " -45 -LYS -CG " only 0.07 A apart %atoms " -24 -TYR -CZ " and " -48 -SER -HB1 " only 0.07 A apart %atoms " -24 -TYR -CZ " and " -49 -VAL -HG21" only 0.07 A apart %atoms " -24 -TYR -CZ " and " -56 -GLU -C " only 0.09 A apart %atoms " -24 -TYR -CZ " and " -67 -VAL -OT1 " only 0.10 A apart %atoms " -24 -TYR -OH " and " -25 -PHE -CG " only 0.05 A apart %atoms " -24 -TYR -OH " and " -36 -ARG -HH21" only 0.08 A apart %atoms " -24 -TYR -OH " and " -54 -GLN -NE2 " only 0.08 A apart %atoms " -24 -TYR -OH " and " -55 -GLU -HG1 " only 0.08 A apart %atoms " -24 -TYR -O " and " -36 -ARG -HD1 " only 0.08 A apart %atoms " -24 -TYR -O " and " -67 -VAL -HN " only 0.05 A apart %atoms " -25 -PHE -N " and " -47 -LEU -HD22" only 0.07 A apart %atoms " -25 -PHE -N " and " -50 -GLU -HB2 " only 0.06 A apart %atoms " -25 -PHE -N " and " -62 -GLY -HA2 " only 0.04 A apart %atoms " -25 -PHE -HN " and " -38 -LYS -HN " only 0.08 A apart %atoms " -25 -PHE -HN " and " -40 -HIS -HD2 " only 0.08 A apart %atoms " -25 -PHE -HN " and " -49 -VAL -HG22" only 0.08 A apart %atoms " -25 -PHE -CA " and " -43 -ARG -NH2 " only 0.10 A apart %atoms " -25 -PHE -HA " and " -38 -LYS -HE2 " only 0.07 A apart %atoms " -25 -PHE -HA " and " -59 -ARG -HN " only 0.09 A apart %atoms " -25 -PHE -HA " and " -65 -SER -HA " only 0.06 A apart %atoms " -25 -PHE -CB " and " -50 -GLU -O " only 0.07 A apart %atoms " -25 -PHE -CB " and " -55 -GLU -HB2 " only 0.07 A apart %atoms " -25 -PHE -CB " and " -67 -VAL -HG12" only 0.04 A apart %atoms " -25 -PHE -HB1 " and " -42 -LYS -CG " only 0.05 A apart %atoms " -25 -PHE -HB2 " and " -38 -LYS -HZ1 " only 0.06 A apart %atoms " -25 -PHE -HB2 " and " -45 -LYS -HZ3 " only 0.07 A apart %atoms " -25 -PHE -HB2 " and " -47 -LEU -CB " only 0.08 A apart %atoms " -25 -PHE -HB2 " and " -54 -GLN -HG1 " only 0.10 A apart %atoms " -25 -PHE -CG " and " -54 -GLN -NE2 " only 0.07 A apart %atoms " -25 -PHE -CD1 " and " -45 -LYS -NZ " only 0.09 A apart %atoms " -25 -PHE -CD1 " and " -65 -SER -HG " only 0.09 A apart %atoms " -25 -PHE -HD1 " and " -36 -ARG -HD1 " only 0.07 A apart %atoms " -25 -PHE -HD1 " and " -49 -VAL -C " only 0.06 A apart %atoms " -25 -PHE -HD1 " and " -56 -GLU -HB1 " only 0.06 A apart %atoms " -25 -PHE -HD1 " and " -59 -ARG -HE " only 0.05 A apart %atoms " -25 -PHE -CD2 " and " -44 -LEU -C " only 0.08 A apart %atoms " -25 -PHE -CD2 " and " -53 -SER -HA " only 0.09 A apart %atoms " -25 -PHE -CD2 " and " -59 -ARG -NH2 " only 0.09 A apart %atoms " -25 -PHE -HD2 " and " -44 -LEU -HD11" only 0.08 A apart %atoms " -25 -PHE -HD2 " and " -49 -VAL -N " only 0.09 A apart %atoms " -25 -PHE -CE1 " and " -51 -PRO -HG2 " only 0.05 A apart %atoms " -25 -PHE -CE1 " and " -59 -ARG -CB " only 0.07 A apart %atoms " -25 -PHE -CE1 " and " -61 -ALA -HA " only 0.07 A apart %atoms " -25 -PHE -HE1 " and " -25 -PHE -HZ " only 0.09 A apart %atoms " -25 -PHE -HE1 " and " -33 -THR -N " only 0.07 A apart %atoms " -25 -PHE -CE2 " and " -36 -ARG -HB2 " only 0.09 A apart %atoms " -25 -PHE -CE2 " and " -42 -LYS -O " only 0.08 A apart %atoms " -25 -PHE -HE2 " and " -29 -THR -O " only 0.08 A apart %atoms " -25 -PHE -HE2 " and " -33 -THR -HB " only 0.07 A apart %atoms " -25 -PHE -HE2 " and " -47 -LEU -CD1 " only 0.08 A apart %atoms " -25 -PHE -CZ " and " -49 -VAL -CB " only 0.08 A apart %atoms " -25 -PHE -CZ " and " -57 -ALA -C " only 0.08 A apart %atoms " -25 -PHE -HZ " and " -64 -GLY -HN " only 0.08 A apart %atoms " -25 -PHE -C " and " -41 -LYS -HZ1 " only 0.10 A apart %atoms " -25 -PHE -C " and " -47 -LEU -CB " only 0.08 A apart %atoms " -25 -PHE -O " and " -35 -PHE -HD1 " only 0.09 A apart %atoms " -25 -PHE -O " and " -41 -LYS -HZ1 " only 0.05 A apart %atoms " -25 -PHE -O " and " -44 -LEU -HB1 " only 0.08 A apart %atoms " -25 -PHE -O " and " -47 -LEU -CB " only 0.06 A apart %atoms " -26 -ILE -N " and " -33 -THR -HG23" only 0.07 A apart %atoms " -26 -ILE -N " and " -36 -ARG -CG " only 0.04 A apart %atoms " -26 -ILE -N " and " -40 -HIS -HB2 " only 0.09 A apart %atoms " -26 -ILE -N " and " -41 -LYS -HE1 " only 0.10 A apart %atoms " -26 -ILE -N " and " -62 -GLY -HN " only 0.05 A apart %atoms " -26 -ILE -HN " and " -34 -HIS -CG " only 0.08 A apart %atoms " -26 -ILE -CA " and " -35 -PHE -CG " only 0.09 A apart %atoms " -26 -ILE -CA " and " -63 -MET -C " only 0.05 A apart %atoms " -26 -ILE -HA " and " -33 -THR -CG2 " only 0.06 A apart %atoms " -26 -ILE -HA " and " -48 -SER -HB2 " only 0.09 A apart %atoms " -26 -ILE -HA " and " -65 -SER -CA " only 0.10 A apart %atoms " -26 -ILE -CB " and " -55 -GLU -CD " only 0.07 A apart %atoms " -26 -ILE -CB " and " -59 -ARG -NH1 " only 0.03 A apart %atoms " -26 -ILE -CB " and " -59 -ARG -C " only 0.08 A apart %atoms " -26 -ILE -HB " and " -38 -LYS -NZ " only 0.06 A apart %atoms " -26 -ILE -CG1 " and " -46 -GLN -NE2 " only 0.10 A apart %atoms " -26 -ILE -CG1 " and " -58 -GLU -C " only 0.09 A apart %atoms " -26 -ILE -CG1 " and " -64 -GLY -HA1 " only 0.09 A apart %atoms " -26 -ILE -CG1 " and " -66 -TYR -OH " only 0.05 A apart %atoms " -26 -ILE -HG11" and " -28 -SER -HG " only 0.08 A apart %atoms " -26 -ILE -HG12" and " -40 -HIS -CB " only 0.06 A apart %atoms " -26 -ILE -HG12" and " -41 -LYS -CD " only 0.09 A apart %atoms " -26 -ILE -HG12" and " -45 -LYS -HE2 " only 0.09 A apart %atoms " -26 -ILE -HG12" and " -54 -GLN -CG " only 0.07 A apart %atoms " -26 -ILE -HG12" and " -60 -ALA -HB2 " only 0.07 A apart %atoms " -26 -ILE -CG2 " and " -33 -THR -HG1 " only 0.10 A apart %atoms " -26 -ILE -CG2 " and " -36 -ARG -HB1 " only 0.04 A apart %atoms " -26 -ILE -CG2 " and " -48 -SER -C " only 0.09 A apart %atoms " -26 -ILE -HG22" and " -31 -LEU -HB1 " only 0.09 A apart %atoms " -26 -ILE -HG22" and " -47 -LEU -HD12" only 0.05 A apart %atoms " -26 -ILE -HG22" and " -58 -GLU -HA " only 0.05 A apart %atoms " -26 -ILE -HG23" and " -36 -ARG -N " only 0.04 A apart %atoms " -26 -ILE -HG23" and " -59 -ARG -HB2 " only 0.09 A apart %atoms " -26 -ILE -HG23" and " -66 -TYR -HA " only 0.09 A apart %atoms " -26 -ILE -CD1 " and " -51 -PRO -CG " only 0.08 A apart %atoms " -26 -ILE -CD1 " and " -63 -MET -HE3 " only 0.10 A apart %atoms " -26 -ILE -HD11" and " -40 -HIS -C " only 0.06 A apart %atoms " -26 -ILE -HD12" and " -28 -SER -O " only 0.06 A apart %atoms " -26 -ILE -HD13" and " -41 -LYS -HE2 " only 0.09 A apart %atoms " -26 -ILE -HD13" and " -61 -ALA -CB " only 0.08 A apart %atoms " -26 -ILE -C " and " -47 -LEU -HN " only 0.06 A apart %atoms " -26 -ILE -O " and " -51 -PRO -HD1 " only 0.06 A apart %atoms " -26 -ILE -O " and " -62 -GLY -O " only 0.09 A apart %atoms " -27 -ASP -HN " and " -50 -GLU -HB1 " only 0.08 A apart %atoms " -27 -ASP -HN " and " -56 -GLU -HN " only 0.09 A apart %atoms " -27 -ASP -CA " and " -48 -SER -HG " only 0.09 A apart %atoms " -27 -ASP -HA " and " -35 -PHE -HD1 " only 0.10 A apart %atoms " -27 -ASP -HA " and " -36 -ARG -HG2 " only 0.09 A apart %atoms " -27 -ASP -HA " and " -44 -LEU -HB1 " only 0.07 A apart %atoms " -27 -ASP -CB " and " -29 -THR -OG1 " only 0.05 A apart %atoms " -27 -ASP -CB " and " -41 -LYS -CE " only 0.07 A apart %atoms " -27 -ASP -CB " and " -50 -GLU -OE1 " only 0.08 A apart %atoms " -27 -ASP -CB " and " -60 -ALA -HB3 " only 0.07 A apart %atoms " -27 -ASP -CB " and " -67 -VAL -OT2 " only 0.09 A apart %atoms " -27 -ASP -HB1 " and " -34 -HIS -HD1 " only 0.08 A apart %atoms " -27 -ASP -HB1 " and " -58 -GLU -HG2 " only 0.10 A apart %atoms " -27 -ASP -HB2 " and " -36 -ARG -HH12" only 0.10 A apart %atoms " -27 -ASP -CG " and " -46 -GLN -NE2 " only 0.06 A apart %atoms " -27 -ASP -CG " and " -57 -ALA -HN " only 0.08 A apart %atoms " -27 -ASP -CG " and " -64 -GLY -HA1 " only 0.07 A apart %atoms " -27 -ASP -OD1 " and " -31 -LEU -HD22" only 0.09 A apart %atoms " -27 -ASP -OD1 " and " -37 -SER -HG " only 0.07 A apart %atoms " -27 -ASP -OD1 " and " -41 -LYS -HZ2 " only 0.07 A apart %atoms " -27 -ASP -OD1 " and " -47 -LEU -HD23" only 0.09 A apart %atoms " -27 -ASP -OD1 " and " -65 -SER -HN " only 0.10 A apart %atoms " -27 -ASP -OD1 " and " -65 -SER -HG " only 0.06 A apart %atoms " -27 -ASP -OD2 " and " -38 -LYS -HB2 " only 0.10 A apart %atoms " -27 -ASP -OD2 " and " -41 -LYS -HZ2 " only 0.10 A apart %atoms " -27 -ASP -OD2 " and " -53 -SER -CB " only 0.05 A apart %atoms " -27 -ASP -C " and " -34 -HIS -HB2 " only 0.03 A apart %atoms " -27 -ASP -C " and " -50 -GLU -CD " only 0.06 A apart %atoms " -27 -ASP -O " and " -43 -ARG -HD2 " only 0.05 A apart %atoms " -27 -ASP -O " and " -53 -SER -C " only 0.08 A apart %atoms " -28 -SER -N " and " -42 -LYS -CD " only 0.08 A apart %atoms " -28 -SER -N " and " -45 -LYS -HZ3 " only 0.07 A apart %atoms " -28 -SER -N " and " -49 -VAL -HG11" only 0.08 A apart %atoms " -28 -SER -N " and " -63 -MET -CA " only 0.08 A apart %atoms " -28 -SER -HN " and " -36 -ARG -HD2 " only 0.09 A apart %atoms " -28 -SER -HN " and " -41 -LYS -HA " only 0.06 A apart %atoms " -28 -SER -CA " and " -38 -LYS -HB1 " only 0.09 A apart %atoms " -28 -SER -CA " and " -45 -LYS -HG1 " only 0.05 A apart %atoms " -28 -SER -HA " and " -43 -ARG -HH21" only 0.05 A apart %atoms " -28 -SER -HA " and " -44 -LEU -CA " only 0.06 A apart %atoms " -28 -SER -HA " and " -59 -ARG -HH22" only 0.10 A apart %atoms " -28 -SER -CB " and " -29 -THR -CG2 " only 0.08 A apart %atoms " -28 -SER -CB " and " -29 -THR -HG21" only 0.09 A apart %atoms " -28 -SER -CB " and " -31 -LEU -HG " only 0.09 A apart %atoms " -28 -SER -CB " and " -32 -LYS -HD1 " only 0.08 A apart %atoms " -28 -SER -CB " and " -37 -SER -HA " only 0.08 A apart %atoms " -28 -SER -HB2 " and " -46 -GLN -CD " 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 " only 0.09 A apart %atoms " -29 -THR -HB " and " -63 -MET -O " only 0.06 A apart %atoms " -29 -THR -HB " and " -66 -TYR -HD1 " only 0.07 A apart %atoms " -29 -THR -OG1 " and " -41 -LYS -CE " only 0.09 A apart %atoms " -29 -THR -OG1 " and " -60 -ALA -HB3 " only 0.08 A apart %atoms " -29 -THR -CG2 " and " -48 -SER -CA " only 0.04 A apart %atoms " -29 -THR -HG21" and " -31 -LEU -HG " only 0.09 A apart %atoms " -29 -THR -HG21" and " -52 -TYR -HB1 " only 0.05 A apart %atoms " -29 -THR -HG22" and " -44 -LEU -N " only 0.09 A apart %atoms " -29 -THR -HG22" and " -55 -GLU -CA " only 0.04 A apart %atoms " -29 -THR -HG22" and " -65 -SER -C " only 0.08 A apart %atoms " -29 -THR -HG23" and " -44 -LEU -CD2 " only 0.07 A apart %atoms " -29 -THR -O " and " -33 -THR -HB " only 0.07 A apart %atoms " -29 -THR -O " and " -34 -HIS -HD2 " only 0.06 A apart %atoms " -29 -THR -O " and " -38 -LYS -CA " only 0.09 A apart %atoms " -29 -THR -O " and " -40 -HIS -NE2 " only 0.05 A apart %atoms " -29 -THR -O " and " -52 -TYR -HB2 " only 0.07 A apart %atoms " -29 -THR -O " and " -57 -ALA -CA " only 0.09 A apart %atoms " -29 -THR -O " and " -64 -GLY -HA2 " only 0.06 A apart %atoms " -30 -ASN -HN " and " -30 -ASN -HB1 " only 0.04 A apart %atoms " -31 -LEU -N " and " -39 -ASP -HB2 " only 0.09 A apart %atoms " -31 -LEU -N " and " -45 -LYS -C " only 0.07 A apart %atoms " -31 -LEU -HN " and " -37 -SER -C " only 0.05 A apart %atoms " -31 -LEU -CA " and " -59 -ARG -HG2 " only 0.05 A apart %atoms " -31 -LEU -CB " and " -44 -LEU -HD21" only 0.07 A apart %atoms " -31 -LEU -CB " and " -50 -GLU -CG " only 0.07 A apart %atoms " -31 -LEU -HB1 " and " -47 -LEU -HN " only 0.08 A apart %atoms " -31 -LEU -HB2 " and " -47 -LEU -HA " only 0.07 A apart %atoms " -31 -LEU -HB2 " and " -56 -GLU -CD " only 0.07 A apart %atoms " -31 -LEU -CG " and " -37 -SER -C " only 0.09 A apart %atoms " -31 -LEU -CG " and " -45 -LYS -HD2 " only 0.07 A apart %atoms " -31 -LEU -CG " and " -66 -TYR -CA " only 0.09 A apart %atoms " -31 -LEU -HG " and " -32 -LYS -HD1 " only 0.09 A apart %atoms " -31 -LEU -HG " and " -35 -PHE -N " only 0.08 A apart %atoms " -31 -LEU -CD1 " and " -38 -LYS -HD2 " only 0.08 A apart %atoms " -31 -LEU -CD1 " and " -39 -ASP -OD1 " only 0.02 A apart %atoms " -31 -LEU -CD1 " and " -51 -PRO -HG2 " only 0.08 A apart %atoms " -31 -LEU -CD1 " and " -53 -SER -HG " only 0.09 A apart %atoms " -31 -LEU -HD11" and " -52 -TYR -CD2 " only 0.09 A apart %atoms " -31 -LEU -HD11" and " -59 -ARG -HA " only 0.06 A apart %atoms " -31 -LEU -HD12" and " -47 -LEU -CD2 " only 0.03 A apart %atoms " -31 -LEU -HD12" and " -51 -PRO -HD1 " only 0.09 A apart %atoms " -31 -LEU -HD13" and " -38 -LYS -CB " only 0.09 A apart %atoms " -31 -LEU -HD13" and " -47 -LEU -O " only 0.08 A apart %atoms " -31 -LEU -HD13" and " -66 -TYR -HD1 " only 0.06 A apart %atoms " -31 -LEU -CD2 " and " -52 -TYR -HA " only 0.09 A apart %atoms " -31 -LEU -CD2 " and " -54 -GLN -N " only 0.09 A apart %atoms " -31 -LEU -HD21" and " -36 -ARG -HE " only 0.07 A apart %atoms " -31 -LEU -HD21" and " -44 -LEU -HD12" only 0.08 A apart %atoms " -31 -LEU -HD21" and " -46 -GLN -HE22" only 0.05 A apart %atoms " -31 -LEU -HD21" and " -54 -GLN -CD " only 0.09 A apart %atoms " -31 -LEU -HD21" and " -57 -ALA -CB " only 0.07 A apart %atoms " -31 -LEU -HD21" and " -65 -SER -HB1 " only 0.09 A apart %atoms " -31 -LEU -HD22" and " -37 -SER -HG " only 0.05 A apart %atoms " -31 -LEU -HD22" and " -41 -LYS -HZ2 " only 0.08 A apart %atoms " -31 -LEU -HD22" and " -55 -GLU -C " only 0.10 A apart %atoms " -31 -LEU -HD23" and " -32 -LYS -HB2 " only 0.03 A apart %atoms " -31 -LEU -HD23" and " -45 -LYS -HZ2 " only 0.08 A apart %atoms " -31 -LEU -O " and " -35 -PHE -CZ " only 0.09 A apart %atoms " -31 -LEU -O " and " -36 -ARG -CA " only 0.10 A apart %atoms " -31 -LEU -O " and " -38 -LYS -HG2 " only 0.09 A apart %atoms " -31 -LEU -O " and " -60 -ALA -CA " only 0.06 A apart %atoms " -32 -LYS -N " and " -33 -THR -OG1 " only 0.07 A apart %atoms " -32 -LYS -N " and " -43 -ARG -HB1 " only 0.06 A apart %atoms " -32 -LYS -N " and " -43 -ARG -HG1 " only 0.09 A apart %atoms " -32 -LYS -N " and " -51 -PRO -CB " only 0.08 A apart %atoms " -32 -LYS -HN " and " -34 -HIS -CA " only 0.07 A apart %atoms " -32 -LYS -HN " and " -49 -VAL -HA " only 0.07 A apart %atoms " -32 -LYS -HN " and " -54 -GLN -OE1 " only 0.10 A apart %atoms " -32 -LYS -HN " and " -61 -ALA -C " only 0.07 A apart %atoms " -32 -LYS -HA " and " -40 -HIS -HB1 " only 0.05 A apart %atoms " -32 -LYS -HA " and " -56 -GLU -HN " only 0.10 A apart %atoms " -32 -LYS -CB " and " -34 -HIS -C " only 0.08 A apart %atoms " -32 -LYS -CB " and " -36 -ARG -NH2 " only 0.07 A apart %atoms " -32 -LYS -CB " and " -43 -ARG -HB2 " only 0.07 A apart %atoms " -32 -LYS -CB " and " -52 -TYR -HD2 " only 0.10 A apart %atoms " -32 -LYS -CB " and " -66 -TYR -HH " only 0.09 A apart %atoms " -32 -LYS -HB2 " and " -45 -LYS -HZ2 " only 0.08 A apart %atoms " -32 -LYS -HB2 " and " -46 -GLN -HN " only 0.10 A apart %atoms " -32 -LYS -CG " and " -40 -HIS -CA " only 0.06 A apart %atoms " -32 -LYS -CG " and " -41 -LYS -CE " only 0.08 A apart %atoms " -32 -LYS -HG1 " and " -39 -ASP -HA " only 0.08 A apart %atoms " -32 -LYS -HG1 " and " -41 -LYS -CA " only 0.08 A apart %atoms " -32 -LYS -HG2 " and " -33 -THR -C " only 0.10 A apart %atoms " -32 -LYS -HG2 " and " -34 -HIS -HA " only 0.06 A apart %atoms " -32 -LYS -HG2 " and " -52 -TYR -CE2 " only 0.09 A apart %atoms " -32 -LYS -CD " and " -50 -GLU -OE1 " only 0.08 A apart %atoms " -32 -LYS -CD " and " -63 -MET -HG1 " only 0.08 A apart %atoms " -32 -LYS -HD1 " and " -37 -SER -HA " only 0.06 A apart %atoms " -32 -LYS -HD1 " and " -39 -ASP -C " only 0.09 A apart %atoms " -32 -LYS -HD2 " and " -34 -HIS -HE1 " only 0.07 A apart %atoms " -32 -LYS -HD2 " and " -56 -GLU -HB1 " only 0.10 A apart %atoms " -32 -LYS -HD2 " and " -56 -GLU -C " only 0.09 A apart %atoms " -32 -LYS -HD2 " and " -66 -TYR -N " only 0.10 A apart %atoms " -32 -LYS -CE " and " -58 -GLU -OE2 " only 0.07 A apart %atoms " -32 -LYS -HE1 " and " -54 -GLN -HG1 " only 0.10 A apart %atoms " -32 -LYS -HE2 " and " -47 -LEU -HB1 " only 0.09 A apart %atoms " -32 -LYS -NZ " and " -40 -HIS -CE1 " only 0.07 A apart %atoms " -32 -LYS -NZ " and " -41 -LYS -NZ " only 0.06 A apart %atoms " -32 -LYS -NZ " and " -46 -GLN -HA " only 0.09 A apart %atoms " -32 -LYS -NZ " and " -54 -GLN -HA " only 0.09 A apart %atoms " -32 -LYS -NZ " and " -57 -ALA -CA " only 0.04 A apart %atoms " -32 -LYS -NZ " and " -64 -GLY -HA2 " only 0.09 A apart %atoms " -32 -LYS -HZ1 " and " -44 -LEU -HA " only 0.10 A apart %atoms " -32 -LYS -HZ2 " and " -51 -PRO -CD " only 0.09 A apart %atoms " -32 -LYS -C " and " -36 -ARG -HD2 " only 0.06 A apart %atoms " -32 -LYS -C " and " -43 -ARG -N " only 0.06 A apart %atoms " -32 -LYS -C " and " -45 -LYS -HB2 " only 0.07 A apart %atoms " -32 -LYS -C " and " -47 -LEU -O " only 0.09 A apart %atoms " -33 -THR -HN " and " -38 -LYS -CD " only 0.09 A apart %atoms " -33 -THR -HN " and " -51 -PRO -N " only 0.09 A apart %atoms " -33 -THR -CA " and " -35 -PHE -N " only 0.08 A apart %atoms " -33 -THR -HA " and " -39 -ASP -CB " only 0.08 A apart %atoms " -33 -THR -HB " and " -34 -HIS -HD2 " only 0.06 A apart %atoms " -33 -THR -HB " and " -40 -HIS -CE1 " only 0.07 A apart %atoms " -33 -THR -HB " and " -43 -ARG -CZ " only 0.10 A apart %atoms " -33 -THR -HB " and " -57 -ALA -CA " only 0.09 A apart %atoms " -33 -THR -HB " and " -64 -GLY -HA2 " only 0.09 A apart %atoms " -33 -THR -OG1 " and " -43 -ARG -HB1 " only 0.07 A apart %atoms " -33 -THR -OG1 " and " -43 -ARG -HG1 " only 0.03 A apart %atoms " -33 -THR -CG2 " and " -44 -LEU -HB2 " only 0.08 A apart %atoms " -33 -THR -CG2 " and " -48 -SER -HB2 " only 0.06 A apart %atoms " -33 -THR -CG2 " and " -60 -ALA -N " only 0.10 A apart %atoms " -33 -THR -HG21" and " -50 -GLU -CA " only 0.08 A apart %atoms " -33 -THR -HG22" and " -34 -HIS -CG " only 0.09 A apart %atoms " -33 -THR -HG22" and " -42 -LYS -HZ2 " only 0.09 A apart %atoms " -33 -THR -HG23" and " -36 -ARG -CG " only 0.05 A apart %atoms " -33 -THR -C " and " -34 -HIS -HA " only 0.09 A apart %atoms " -33 -THR -C " and " -35 -PHE -CZ " only 0.09 A apart %atoms " -33 -THR -C " and " -48 -SER -O " only 0.06 A apart %atoms " -33 -THR -O " and " -42 -LYS -O " only 0.10 A apart %atoms " -34 -HIS -HN " and " -38 -LYS -HA " only 0.03 A apart %atoms " -34 -HIS -HN " and " -38 -LYS -HB1 " only 0.08 A apart %atoms " -34 -HIS -HN " and " -38 -LYS -O " only 0.07 A apart %atoms " -34 -HIS -HN " and " -66 -TYR -CB " only 0.09 A apart %atoms " -34 -HIS -CA " and " -54 -GLN -OE1 " only 0.08 A apart %atoms " -34 -HIS -CA " and " -61 -ALA -C " only 0.09 A apart %atoms " -34 -HIS -CA " and " -63 -MET -CB " only 0.09 A apart %atoms " -34 -HIS -HA " and " -52 -TYR -CE2 " only 0.08 A apart %atoms " -34 -HIS -HA " and " -56 -GLU -CG " only 0.06 A apart %atoms " -34 -HIS -CB " and " -39 -ASP -CA " only 0.07 A apart %atoms " -34 -HIS -HB2 " and " -38 -LYS -HZ1 " only 0.10 A apart %atoms " -34 -HIS -HB2 " and " -50 -GLU -CD " only 0.08 A apart %atoms " -34 -HIS -HB2 " and " -66 -TYR -CE2 " only 0.10 A apart %atoms " -34 -HIS -ND1 " and " -36 -ARG -HH12" only 0.08 A apart %atoms " -34 -HIS -ND1 " and " -45 -LYS -N " only 0.08 A apart %atoms " -34 -HIS -HD1 " and " -42 -LYS -HD1 " only 0.04 A apart %atoms " -34 -HIS -HD1 " and " -54 -GLN -NE2 " only 0.09 A apart %atoms " -34 -HIS -CD2 " and " -66 -TYR -HE2 " only 0.07 A apart %atoms " -34 -HIS -HD2 " and " -40 -HIS -CE1 " only 0.08 A apart %atoms " -34 -HIS -HD2 " and " -40 -HIS -NE2 " only 0.08 A apart %atoms " -34 -HIS -HD2 " and " -43 -ARG -CZ " only 0.07 A apart %atoms " -34 -HIS -HD2 " and " -54 -GLN -HB2 " only 0.10 A apart %atoms " -34 -HIS -HD2 " and " -57 -ALA -CA " only 0.06 A apart %atoms " -34 -HIS -HD2 " and " -64 -GLY -HA2 " only 0.04 A apart %atoms " -34 -HIS -CE1 " and " -44 -LEU -O " only 0.08 A apart %atoms " -34 -HIS -CE1 " and " -50 -GLU -CD " only 0.09 A apart %atoms " -34 -HIS -CE1 " and " -51 -PRO -C " only 0.10 A apart %atoms " -34 -HIS -CE1 " and " -61 -ALA -HB3 " only 0.07 A apart %atoms " -34 -HIS -HE1 " and " -47 -LEU -N " only 0.09 A apart %atoms " -34 -HIS -HE1 " and " -48 -SER -HB1 " only 0.07 A apart %atoms " -34 -HIS -HE1 " and " -56 -GLU -C " only 0.02 A apart %atoms " -34 -HIS -NE2 " and " -41 -LYS -N " only 0.04 A apart %atoms " -34 -HIS -NE2 " and " -43 -ARG -HH22" only 0.08 A apart %atoms " -34 -HIS -NE2 " and " -63 -MET -HE1 " only 0.10 A apart %atoms " -34 -HIS -HE2 " and " -50 -GLU -O " only 0.08 A apart %atoms " -34 -HIS -HE2 " and " -54 -GLN -C " only 0.02 A apart %atoms " -34 -HIS -C " and " -36 -ARG -NH2 " only 0.08 A apart %atoms " -34 -HIS -C " and " -43 -ARG -HB2 " only 0.06 A apart %atoms " -34 -HIS -C " and " -64 -GLY -CA " only 0.08 A apart %atoms " -34 -HIS -O " and " -35 -PHE -CG " only 0.10 A apart %atoms " -34 -HIS -O " and " -41 -LYS -HG2 " only 0.07 A apart %atoms " -34 -HIS -O " and " -63 -MET -C " only 0.06 A apart %atoms " -35 -PHE -HN " and " -41 -LYS -C " only 0.04 A apart %atoms " -35 -PHE -HN " and " -46 -GLN -NE2 " only 0.09 A apart %atoms " -35 -PHE -HN " and " -50 -GLU -C " only 0.05 A apart %atoms " -35 -PHE -HN " and " -64 -GLY -HA1 " only 0.10 A apart %atoms " -35 -PHE -CA " and " -48 -SER -N " only 0.09 A apart %atoms " -35 -PHE -CB " and " -37 -SER -CA " only 0.09 A apart %atoms " -35 -PHE -CB " and " -42 -LYS -CG " only 0.08 A apart %atoms " -35 -PHE -CB " and " -43 -ARG -NE " only 0.05 A apart %atoms " -35 -PHE -CB " and " -60 -ALA -O " only 0.10 A apart %atoms " -35 -PHE -HB1 " and " -36 -ARG -NH1 " only 0.08 A apart %atoms " -35 -PHE -HB2 " and " -54 -GLN -CB " only 0.10 A apart %atoms " -35 -PHE -CG " and " -41 -LYS -HG2 " only 0.09 A apart %atoms " -35 -PHE -CG " and " -52 -TYR -HH " only 0.08 A apart %atoms " -35 -PHE -CG " and " -63 -MET -C " only 0.08 A apart %atoms " -35 -PHE -CD1 " and " -46 -GLN -HB2 " only 0.10 A apart %atoms " -35 -PHE -CD1 " and " -50 -GLU -CA " only 0.10 A apart %atoms " -35 -PHE -CD1 " and " -57 -ALA -HB2 " only 0.07 A apart %atoms " -35 -PHE -HD1 " and " -36 -ARG -HG2 " only 0.08 A apart %atoms " -35 -PHE -HD1 " and " -41 -LYS -HZ1 " only 0.08 A apart %atoms " -35 -PHE -HD1 " and " -44 -LEU -HB1 " only 0.09 A apart %atoms " -35 -PHE -HD1 " and " -53 -SER -OG " only 0.08 A apart %atoms " -35 -PHE -CD2 " and " -38 -LYS -HZ2 " only 0.10 A apart %atoms " -35 -PHE -CD2 " and " -40 -HIS -HB2 " only 0.05 A apart %atoms " -35 -PHE -CD2 " and " -43 -ARG -CB " only 0.09 A apart %atoms " -35 -PHE -CD2 " and " -46 -GLN -N " only 0.09 A apart %atoms " -35 -PHE -CD2 " and " -58 -GLU -CB " only 0.08 A apart %atoms " -35 -PHE -HD2 " and " -40 -HIS -HB1 " only 0.09 A apart %atoms " -35 -PHE -HD2 " and " -56 -GLU -HN " only 0.05 A apart %atoms " -35 -PHE -HE1 " and " -39 -ASP -HA " only 0.08 A apart %atoms " -35 -PHE -HE1 " and " -41 -LYS -CA " only 0.09 A apart %atoms " -35 -PHE -HE1 " and " -43 -ARG -HH21" only 0.09 A apart %atoms " -35 -PHE -HE1 " and " -55 -GLU -CG " only 0.10 A apart %atoms " -35 -PHE -HE2 " and " -39 -ASP -CG " only 0.07 A apart %atoms " -35 -PHE -HE2 " and " -48 -SER -CB " only 0.07 A apart %atoms " -35 -PHE -CZ " and " -48 -SER -O " only 0.09 A apart %atoms " -35 -PHE -CZ " and " -60 -ALA -CA " only 0.09 A apart %atoms " -35 -PHE -HZ " and " -38 -LYS -CE " only 0.10 A apart %atoms " -35 -PHE -HZ " and " -42 -LYS -HB1 " only 0.08 A apart %atoms " -35 -PHE -C " and " -36 -ARG -HD2 " only 0.09 A apart %atoms " -35 -PHE -C " and " -43 -ARG -HG2 " only 0.08 A apart %atoms " -35 -PHE -C " and " -45 -LYS -HB2 " only 0.07 A apart %atoms " -35 -PHE -C " and " -51 -PRO -HA " only 0.08 A apart %atoms " -35 -PHE -C " and " -51 -PRO -HD2 " only 0.09 A apart %atoms " -36 -ARG -N " and " -44 -LEU -HD12" only 0.10 A apart %atoms " -36 -ARG -N " and " -59 -ARG -HB2 " only 0.07 A apart %atoms " -36 -ARG -HN " and " -43 -ARG -NH2 " only 0.09 A apart %atoms " -36 -ARG -HN " and " -65 -SER -HN " only 0.08 A apart %atoms " -36 -ARG -CA " and " -38 -LYS -HG2 " only 0.06 A apart %atoms " -36 -ARG -CA " and " -45 -LYS -HN " only 0.09 A apart %atoms " -36 -ARG -CA " and " -60 -ALA -CA " only 0.08 A apart %atoms " -36 -ARG -CB " and " -37 -SER -HG " only 0.09 A apart %atoms " -36 -ARG -CB " and " -47 -LEU -HD23" only 0.09 A apart %atoms " -36 -ARG -CB " and " -55 -GLU -C " only 0.08 A apart %atoms " -36 -ARG -CB " and " -65 -SER -HB1 " only 0.09 A apart %atoms " -36 -ARG -HB1 " and " -48 -SER -C " only 0.10 A apart %atoms " -36 -ARG -HB2 " and " -38 -LYS -HN " only 0.06 A apart %atoms " -36 -ARG -HB2 " and " -42 -LYS -O " only 0.09 A apart %atoms " -36 -ARG -CG " and " -40 -HIS -HB2 " only 0.08 A apart %atoms " -36 -ARG -CG " and " -54 -GLN -HA " only 0.10 A apart %atoms " -36 -ARG -CG " and " -62 -GLY -HN " only 0.08 A apart %atoms " -36 -ARG -HG1 " and " -36 -ARG -CD " only 0.07 A apart %atoms " -36 -ARG -HG1 " and " -48 -SER -OG " only 0.08 A apart %atoms " -36 -ARG -HG2 " and " -42 -LYS -CD " only 0.10 A apart %atoms " -36 -ARG -CD " and " -46 -GLN -HN " only 0.09 A apart %atoms " -36 -ARG -CD " and " -48 -SER -OG " only 0.06 A apart %atoms " -36 -ARG -HD1 " and " -56 -GLU -HB1 " only 0.08 A apart %atoms " -36 -ARG -HD1 " and " -59 -ARG -HE " only 0.04 A apart %atoms " -36 -ARG -HD2 " and " -43 -ARG -HG2 " only 0.08 A apart %atoms " -36 -ARG -HD2 " and " -45 -LYS -HB2 " only 0.04 A apart %atoms " -36 -ARG -HD2 " and " -47 -LEU -O " only 0.06 A apart %atoms " -36 -ARG -HD2 " and " -51 -PRO -HA " only 0.08 A apart %atoms " -36 -ARG -NE " and " -36 -ARG -HH11" only 0.06 A apart %atoms " -36 -ARG -NE " and " -38 -LYS -C " only 0.09 A apart %atoms " -36 -ARG -NE " and " -63 -MET -SD " only 0.09 A apart %atoms " -36 -ARG -HE " and " -57 -ALA -CB " only 0.05 A apart %atoms " -36 -ARG -HE " and " -58 -GLU -CA " only 0.06 A apart %atoms " -36 -ARG -HE " and " -65 -SER -HB1 " only 0.07 A apart %atoms " -36 -ARG -HE " and " -66 -TYR -CD2 " only 0.05 A apart %atoms " -36 -ARG -NH1 " and " -61 -ALA -O " only 0.09 A apart %atoms " -36 -ARG -HH11" and " -63 -MET -SD " only 0.10 A apart %atoms " -36 -ARG -NH2 " and " -43 -ARG -HB2 " only 0.03 A apart %atoms " -36 -ARG -NH2 " and " -52 -TYR -HD2 " only 0.08 A apart %atoms " -36 -ARG -HH21" and " -39 -ASP -OD2 " only 0.06 A apart %atoms " -36 -ARG -HH21" and " -45 -LYS -HA " only 0.08 A apart %atoms " -36 -ARG -HH22" and " -40 -HIS -HD1 " only 0.10 A apart %atoms " -36 -ARG -HH22" and " -43 -ARG -CD " only 0.10 A apart %atoms " -36 -ARG -C " and " -58 -GLU -N " only 0.04 A apart %atoms " -36 -ARG -O " and " -60 -ALA -HN " only 0.06 A apart %atoms " -36 -ARG -O " and " -63 -MET -CE " only 0.07 A apart %atoms " -37 -SER -HN " and " -42 -LYS -C " only 0.08 A apart %atoms " -37 -SER -HN " and " -47 -LEU -HA " only 0.06 A apart %atoms " -37 -SER -CA " and " -52 -TYR -HN " only 0.02 A apart %atoms " -37 -SER -CA " and " -60 -ALA -O " only 0.09 A apart %atoms " -37 -SER -HB2 " and " -38 -LYS -CG " only 0.08 A apart %atoms " -37 -SER -OG " and " -40 -HIS -HN " only 0.08 A apart %atoms " -37 -SER -OG " and " -47 -LEU -CG " only 0.08 A apart %atoms " -37 -SER -OG " and " -51 -PRO -HG1 " only 0.09 A apart %atoms " -37 -SER -OG " and " -62 -GLY -CA " only 0.07 A apart %atoms " -37 -SER -HG " and " -41 -LYS -HZ2 " only 0.04 A apart %atoms " -37 -SER -HG " and " -45 -LYS -NZ " only 0.09 A apart %atoms " -37 -SER -HG " and " -47 -LEU -HD23" only 0.09 A apart %atoms " -37 -SER -HG " and " -55 -GLU -C " only 0.06 A apart %atoms " -37 -SER -O " and " -40 -HIS -CD2 " only 0.10 A apart %atoms " -37 -SER -O " and " -44 -LEU -HD13" only 0.07 A apart %atoms " -37 -SER -O " and " -61 -ALA -CA " only 0.07 A apart %atoms " -38 -LYS -N " and " -60 -ALA -HB1 " only 0.08 A apart %atoms " -38 -LYS -N " and " -64 -GLY -O " only 0.09 A apart %atoms " -38 -LYS -HN " and " -40 -HIS -ND1 " only 0.08 A apart %atoms " -38 -LYS -HN " and " -42 -LYS -CA " only 0.09 A apart %atoms " -38 -LYS -HN " and " -47 -LEU -HD13" only 0.07 A apart %atoms " -38 -LYS -CA " and " -40 -HIS -NE2 " only 0.09 A apart %atoms " -38 -LYS -CA " and " -52 -TYR -HB2 " only 0.09 A apart %atoms " -38 -LYS -HA " and " -38 -LYS -HB1 " only 0.09 A apart %atoms " -38 -LYS -HA " and " -38 -LYS -O " only 0.05 A apart %atoms " -38 -LYS -HA " and " -43 -ARG -C " only 0.07 A apart %atoms " -38 -LYS -HA " and " -66 -TYR -CB " only 0.10 A apart %atoms " -38 -LYS -CB " and " -66 -TYR -HD2 " only 0.08 A apart %atoms " -38 -LYS -HB1 " and " -38 -LYS -O " only 0.06 A apart %atoms " -38 -LYS -HB1 " and " -45 -LYS -HG1 " only 0.10 A apart %atoms " -38 -LYS -HB1 " and " -63 -MET -HB2 " only 0.06 A apart %atoms " -38 -LYS -HB1 " and " -66 -TYR -CB " only 0.05 A apart %atoms " -38 -LYS -HB2 " and " -38 -LYS -HZ3 " only 0.10 A apart %atoms " -38 -LYS -HB2 " and " -53 -SER -CB " only 0.05 A apart %atoms " -38 -LYS -HG2 " and " -44 -LEU -HD21" only 0.08 A apart %atoms " -38 -LYS -HG2 " and " -60 -ALA -CA " only 0.10 A apart %atoms " -38 -LYS -HG2 " and " -66 -TYR -C " only 0.10 A apart %atoms " -38 -LYS -HD1 " and " -49 -VAL -HG13" only 0.09 A apart %atoms " -38 -LYS -HD1 " and " -62 -GLY -O " only 0.07 A apart %atoms " -38 -LYS -HD2 " and " -39 -ASP -OD1 " only 0.07 A apart %atoms " -38 -LYS -CE " and " -42 -LYS -HB1 " only 0.04 A apart %atoms " -38 -LYS -HE2 " and " -59 -ARG -HN " only 0.10 A apart %atoms " -38 -LYS -HZ1 " and " -45 -LYS -HZ3 " only 0.08 A apart %atoms " -38 -LYS -HZ1 " and " -47 -LEU -CB " only 0.09 A apart %atoms " -38 -LYS -HZ1 " and " -66 -TYR -CE2 " only 0.08 A apart %atoms " -38 -LYS -HZ2 " and " -40 -HIS -HB2 " only 0.08 A apart %atoms " -38 -LYS -HZ2 " and " -40 -HIS -CE1 " only 0.10 A apart %atoms " -38 -LYS -HZ2 " and " -46 -GLN -N " only 0.05 A apart %atoms " -38 -LYS -HZ2 " and " -46 -GLN -HA " only 0.06 A apart %atoms " -38 -LYS -HZ2 " and " -58 -GLU -CB " only 0.09 A apart %atoms " -38 -LYS -HZ3 " and " -40 -HIS -HE1 " only 0.08 A apart %atoms " -38 -LYS -HZ3 " and " -51 -PRO -N " only 0.09 A apart %atoms " -38 -LYS -HZ3 " and " -53 -SER -CB " only 0.10 A apart %atoms " -38 -LYS -C " and " -57 -ALA -N " only 0.09 A apart %atoms " -38 -LYS -C " and " -64 -GLY -N " only 0.04 A apart %atoms " -38 -LYS -O " and " -43 -ARG -C " only 0.06 A apart %atoms " -38 -LYS -O " and " -63 -MET -HB2 " only 0.10 A apart %atoms " -38 -LYS -O " and " -66 -TYR -CB " only 0.08 A apart %atoms " -39 -ASP -N " and " -41 -LYS -HB1 " only 0.07 A apart %atoms " -39 -ASP -N " and " -42 -LYS -HN " only 0.08 A apart %atoms " -39 -ASP -N " and " -42 -LYS -CB " only 0.07 A apart %atoms " -39 -ASP -HN " and " -42 -LYS -HN " only 0.06 A apart %atoms " -39 -ASP -HN " and " -42 -LYS -CB " only 0.05 A apart %atoms " -39 -ASP -HN " and " -53 -SER -HA " only 0.08 A apart %atoms " -39 -ASP -CA " and " -50 -GLU -CB " only 0.07 A apart %atoms " -39 -ASP -HA " and " -41 -LYS -CA " only 0.09 A apart %atoms " -39 -ASP -HA " and " -42 -LYS -HD2 " only 0.06 A apart %atoms " -39 -ASP -HA " and " -55 -GLU -CG " only 0.04 A apart %atoms " -39 -ASP -CB " and " -62 -GLY -C " only 0.05 A apart %atoms " -39 -ASP -HB1 " and " -41 -LYS -HD2 " only 0.07 A apart %atoms " -39 -ASP -HB1 " and " -43 -ARG -HD1 " only 0.06 A apart %atoms " -39 -ASP -HB2 " and " -45 -LYS -C " only 0.09 A apart %atoms " -39 -ASP -HB2 " and " -55 -GLU -OE2 " only 0.09 A apart %atoms " -39 -ASP -OD1 " and " -51 -PRO -HG2 " only 0.08 A apart %atoms " -39 -ASP -OD1 " and " -53 -SER -HG " only 0.09 A apart %atoms " -39 -ASP -OD2 " and " -45 -LYS -HA " only 0.06 A apart %atoms " -39 -ASP -C " and " -46 -GLN -HB1 " only 0.06 A apart %atoms " -39 -ASP -C " and " -51 -PRO -CA " only 0.09 A apart %atoms " -39 -ASP -O " and " -42 -LYS -O " only 0.08 A apart %atoms " -39 -ASP -O " and " -57 -ALA -HB1 " only 0.10 A apart %atoms " -39 -ASP -O " and " -59 -ARG -HD1 " only 0.05 A apart %atoms " -39 -ASP -O " and " -66 -TYR -CE2 " only 0.09 A apart %atoms " -40 -HIS -N " and " -40 -HIS -HA " only 0.04 A apart %atoms " -40 -HIS -N " and " -49 -VAL -HG23" only 0.06 A apart %atoms " -40 -HIS -N " and " -52 -TYR -CE1 " only 0.09 A apart %atoms " -40 -HIS -HN " and " -44 -LEU -CA " only 0.09 A apart %atoms " -40 -HIS -HN " and " -46 -GLN -C " only 0.09 A apart %atoms " -40 -HIS -HN " and " -51 -PRO -HG1 " only 0.07 A apart %atoms " -40 -HIS -HN " and " -52 -TYR -HD1 " only 0.10 A apart %atoms " -40 -HIS -HN " and " -59 -ARG -HH22" only 0.05 A apart %atoms " -40 -HIS -HN " and " -62 -GLY -CA " only 0.10 A apart %atoms " -40 -HIS -CA " and " -41 -LYS -CE " only 0.08 A apart %atoms " -40 -HIS -CA " and " -52 -TYR -HE2 " only 0.08 A apart %atoms " -40 -HIS -HA " and " -49 -VAL -HG23" only 0.05 A apart %atoms " -40 -HIS -CB " and " -45 -LYS -HE2 " only 0.07 A apart %atoms " -40 -HIS -CB " and " -54 -GLN -CG " only 0.04 A apart %atoms " -40 -HIS -CB " and " -60 -ALA -HB2 " only 0.06 A apart %atoms " -40 -HIS -HB1 " and " -56 -GLU -HN " only 0.06 A apart %atoms " -40 -HIS -HB2 " and " -43 -ARG -CZ " only 0.10 A apart %atoms " -40 -HIS -HB2 " and " -46 -GLN -N " only 0.08 A apart %atoms " -40 -HIS -HB2 " and " -58 -GLU -CB " only 0.09 A apart %atoms " -40 -HIS -HB2 " and " -62 -GLY -HN " only 0.08 A apart %atoms " -40 -HIS -CG " and " -57 -ALA -HB1 " only 0.10 A apart %atoms " -40 -HIS -CG " and " -59 -ARG -HH12" only 0.05 A apart %atoms " -40 -HIS -ND1 " and " -42 -LYS -CA " only 0.02 A apart %atoms " -40 -HIS -ND1 " and " -47 -LEU -HD13" only 0.02 A apart %atoms " -40 -HIS -ND1 " and " -59 -ARG -HD1 " only 0.10 A apart %atoms " -40 -HIS -HD2 " and " -49 -VAL -HG22" only 0.09 A apart %atoms " -40 -HIS -CE1 " and " -41 -LYS -NZ " only 0.09 A apart %atoms " -40 -HIS -CE1 " and " -46 -GLN -N " only 0.08 A apart %atoms " -40 -HIS -CE1 " and " -46 -GLN -HA " only 0.09 A apart %atoms " -40 -HIS -CE1 " and " -57 -ALA -CA " only 0.06 A apart %atoms " -40 -HIS -CE1 " and " -64 -GLY -HA2 " only 0.09 A apart %atoms " -40 -HIS -HE1 " and " -51 -PRO -N " only 0.06 A apart %atoms " -40 -HIS -NE2 " and " -52 -TYR -HB2 " only 0.05 A apart %atoms " -40 -HIS -NE2 " and " -57 -ALA -CA " only 0.09 A apart %atoms " -40 -HIS -NE2 " and " -64 -GLY -HA2 " only 0.05 A apart %atoms " -40 -HIS -HE2 " and " -41 -LYS -HB2 " only 0.04 A apart %atoms " -40 -HIS -HE2 " and " -46 -GLN -CB " only 0.07 A apart %atoms " -40 -HIS -C " and " -42 -LYS -N " only 0.09 A apart %atoms " -40 -HIS -C " and " -54 -GLN -HN " only 0.08 A apart %atoms " -40 -HIS -O " and " -50 -GLU -HG1 " only 0.09 A apart %atoms " -40 -HIS -O " and " -67 -VAL -OT2 " only 0.07 A apart %atoms " -41 -LYS -N " and " -43 -ARG -HH22" only 0.09 A apart %atoms " -41 -LYS -N " and " -48 -SER -HA " only 0.10 A apart %atoms " -41 -LYS -N " and " -60 -ALA -HB1 " only 0.09 A apart %atoms " -41 -LYS -N " and " -63 -MET -HE1 " only 0.06 A apart %atoms " -41 -LYS -N " and " -67 -VAL -CG1 " only 0.10 A apart %atoms " -41 -LYS -HN " and " -53 -SER -HB1 " only 0.09 A apart %atoms " -41 -LYS -HN " and " -54 -GLN -HA " only 0.09 A apart %atoms " -41 -LYS -CB " and " -53 -SER -CA " only 0.10 A apart %atoms " -41 -LYS -HB1 " and " -58 -GLU -OE1 " only 0.08 A apart %atoms " -41 -LYS -HB2 " and " -54 -GLN -HB2 " only 0.08 A apart %atoms " -41 -LYS -HB2 " and " -66 -TYR -CZ " only 0.10 A apart %atoms " -41 -LYS -CG " and " -49 -VAL -HA " only 0.10 A apart %atoms " -41 -LYS -CG " and " -57 -ALA -HB3 " only 0.06 A apart %atoms " -41 -LYS -CG " and " -61 -ALA -C " only 0.08 A apart %atoms " -41 -LYS -CG " and " -66 -TYR -HH " only 0.10 A apart %atoms " -41 -LYS -CD " and " -51 -PRO -CB " only 0.08 A apart %atoms " -41 -LYS -CD " and " -67 -VAL -N " only 0.08 A apart %atoms " -41 -LYS -HD1 " and " -41 -LYS -HE2 " only 0.08 A apart %atoms " -41 -LYS -HD2 " and " -43 -ARG -HD1 " only 0.02 A apart %atoms " -41 -LYS -HD2 " and " -58 -GLU -HB1 " only 0.08 A apart %atoms " -41 -LYS -HD2 " and " -58 -GLU -O " only 0.05 A apart %atoms " -41 -LYS -CE " and " -50 -GLU -OE1 " only 0.09 A apart %atoms " -41 -LYS -HE1 " and " -62 -GLY -HN " only 0.06 A apart %atoms " -41 -LYS -HE2 " and " -45 -LYS -N " only 0.06 A apart %atoms " -41 -LYS -HE2 " and " -45 -LYS -HG2 " only 0.10 A apart %atoms " -41 -LYS -NZ " and " -57 -ALA -CA " only 0.07 A apart %atoms " -41 -LYS -HZ1 " and " -44 -LEU -HB1 " only 0.04 A apart %atoms " -41 -LYS -HZ2 " and " -45 -LYS -NZ " only 0.08 A apart %atoms " -41 -LYS -HZ2 " and " -55 -GLU -C " only 0.07 A apart %atoms " -41 -LYS -HZ3 " and " -53 -SER -C " only 0.09 A apart %atoms " -41 -LYS -HZ3 " and " -56 -GLU -OE1 " only 0.09 A apart %atoms " -41 -LYS -HZ3 " and " -60 -ALA -HA " only 0.10 A apart %atoms " -41 -LYS -HZ3 " and " -67 -VAL -HG21" only 0.08 A apart %atoms " -41 -LYS -C " and " -46 -GLN -NE2 " only 0.10 A apart %atoms " -41 -LYS -C " and " -50 -GLU -C " only 0.07 A apart %atoms " -41 -LYS -C " and " -67 -VAL -HG21" only 0.10 A apart %atoms " -42 -LYS -HN " and " -42 -LYS -CB " only 0.06 A apart %atoms " -42 -LYS -HN " and " -53 -SER -HA " only 0.10 A apart %atoms " -42 -LYS -CA " and " -47 -LEU -HD13" only 0.03 A apart %atoms " -42 -LYS -CA " and " -59 -ARG -HD1 " only 0.10 A apart %atoms " -42 -LYS -HA " and " -42 -LYS -HZ1 " only 0.10 A apart %atoms " -42 -LYS -HA " and " -59 -ARG -HG2 " only 0.09 A apart %atoms " -42 -LYS -CG " and " -43 -ARG -NE " only 0.10 A apart %atoms " -42 -LYS -HG1 " and " -49 -VAL -CG1 " only 0.10 A apart %atoms " -42 -LYS -HG2 " and " -53 -SER -N " only 0.07 A apart %atoms " -42 -LYS -HG2 " and " -56 -GLU -CA " only 0.09 A apart %atoms " -42 -LYS -HD1 " and " -54 -GLN -NE2 " only 0.06 A apart %atoms " -42 -LYS -HD2 " and " -55 -GLU -CG " only 0.05 A apart %atoms " -42 -LYS -HE1 " and " -48 -SER -CB " only 0.08 A apart %atoms " -42 -LYS -HE1 " and " -56 -GLU -CA " only 0.08 A apart %atoms " -42 -LYS -HE1 " and " -66 -TYR -HB2 " only 0.09 A apart %atoms " -42 -LYS -HE2 " and " -59 -ARG -HG1 " only 0.07 A apart %atoms " -42 -LYS -NZ " and " -52 -TYR -CE1 " only 0.08 A apart %atoms " -42 -LYS -NZ " and " -66 -TYR -CE1 " only 0.09 A apart %atoms " -42 -LYS -HZ1 " and " -45 -LYS -CE " only 0.07 A apart %atoms " -42 -LYS -HZ1 " and " -49 -VAL -CG2 " only 0.04 A apart %atoms " -42 -LYS -HZ2 " and " -47 -LEU -CA " only 0.08 A apart %atoms " -42 -LYS -HZ3 " and " -44 -LEU -HN " only 0.10 A apart %atoms " -42 -LYS -HZ3 " and " -51 -PRO -O " only 0.10 A apart %atoms " -42 -LYS -O " and " -61 -ALA -HN " only 0.10 A apart %atoms " -43 -ARG -HN " and " -43 -ARG -NH2 " only 0.09 A apart %atoms " -43 -ARG -HN " and " -61 -ALA -N " only 0.09 A apart %atoms " -43 -ARG -CA " and " -49 -VAL -HG13" only 0.01 A apart %atoms " -43 -ARG -CA " and " -55 -GLU -HA " only 0.09 A apart %atoms " -43 -ARG -CB " and " -63 -MET -HA " only 0.06 A apart %atoms " -43 -ARG -HB1 " and " -51 -PRO -CB " only 0.04 A apart %atoms " -43 -ARG -HB1 " and " -67 -VAL -N " only 0.07 A apart %atoms " -43 -ARG -HB2 " and " -52 -TYR -HD2 " only 0.10 A apart %atoms " -43 -ARG -CG " and " -63 -MET -CG " only 0.06 A apart %atoms " -43 -ARG -HG2 " and " -45 -LYS -HB2 " only 0.05 A apart %atoms " -43 -ARG -HG2 " and " -47 -LEU -O " only 0.09 A apart %atoms " -43 -ARG -HG2 " and " -51 -PRO -HA " only 0.02 A apart %atoms " -43 -ARG -HD1 " and " -58 -GLU -HB1 " only 0.08 A apart %atoms " -43 -ARG -HD1 " and " -58 -GLU -HG1 " only 0.10 A apart %atoms " -43 -ARG -HD1 " and " -58 -GLU -O " only 0.04 A apart %atoms " -43 -ARG -HD2 " and " -53 -SER -C " only 0.05 A apart %atoms " -43 -ARG -HD2 " and " -60 -ALA -HA " only 0.07 A apart %atoms " -43 -ARG -CZ " and " -54 -GLN -HB2 " only 0.08 A apart %atoms " -43 -ARG -NH1 " and " -47 -LEU -HD11" only 0.09 A apart %atoms " -43 -ARG -HH11" and " -62 -GLY -HA1 " only 0.06 A apart %atoms " -43 -ARG -HH12" and " -44 -LEU -C " only 0.09 A apart %atoms " -43 -ARG -HH12" and " -59 -ARG -HB2 " only 0.09 A apart %atoms " -43 -ARG -HH12" and " -59 -ARG -HD2 " only 0.08 A apart %atoms " -43 -ARG -HH12" and " -59 -ARG -NH2 " only 0.10 A apart %atoms " -43 -ARG -HH12" and " -67 -VAL -HG22" only 0.04 A apart %atoms " -43 -ARG -NH2 " and " -65 -SER -HN " only 0.08 A apart %atoms " -43 -ARG -HH21" and " -44 -LEU -CA " only 0.09 A apart %atoms " -43 -ARG -HH21" and " -44 -LEU -HD11" only 0.06 A apart %atoms " -43 -ARG -HH21" and " -55 -GLU -CG " only 0.09 A apart %atoms " -43 -ARG -HH21" and " -59 -ARG -HH22" only 0.09 A apart %atoms " -43 -ARG -HH22" and " -64 -GLY -O " only 0.09 A apart %atoms " -43 -ARG -HH22" and " -67 -VAL -CG1 " only 0.05 A apart %atoms " -43 -ARG -C " and " -55 -GLU -N " only 0.09 A apart %atoms " -43 -ARG -O " and " -63 -MET -HB1 " only 0.08 A apart %atoms " -43 -ARG -O " and " -67 -VAL -CA " only 0.09 A apart %atoms " -44 -LEU -N " and " -46 -GLN -CG " only 0.09 A apart %atoms " -44 -LEU -N " and " -46 -GLN -HG1 " only 0.09 A apart %atoms " -44 -LEU -N " and " -58 -GLU -HB2 " only 0.05 A apart %atoms " -44 -LEU -HN " and " -47 -LEU -HD11" only 0.07 A apart %atoms " -44 -LEU -CA " and " -51 -PRO -HG1 " only 0.07 A apart %atoms " -44 -LEU -CA " and " -59 -ARG -HH22" only 0.07 A apart %atoms " -44 -LEU -CA " and " -62 -GLY -CA " only 0.10 A apart %atoms " -44 -LEU -CB " and " -52 -TYR -HE2 " only 0.09 A apart %atoms " -44 -LEU -CB " and " -67 -VAL -N " only 0.08 A apart %atoms " -44 -LEU -HB2 " and " -48 -SER -HB2 " only 0.09 A apart %atoms " -44 -LEU -HB2 " and " -54 -GLN -CD " only 0.07 A apart %atoms " -44 -LEU -HB2 " and " -65 -SER -HB1 " only 0.10 A apart %atoms " -44 -LEU -HG " and " -54 -GLN -HE22" only 0.09 A apart %atoms " -44 -LEU -CD1 " and " -46 -GLN -HA " only 0.09 A apart %atoms " -44 -LEU -HD11" and " -57 -ALA -HA " only 0.09 A apart %atoms " -44 -LEU -HD12" and " -46 -GLN -HE22" only 0.07 A apart %atoms " -44 -LEU -HD12" and " -66 -TYR -CD1 " only 0.08 A apart %atoms " -44 -LEU -HD13" and " -49 -VAL -O " only 0.09 A apart %atoms " -44 -LEU -HD13" and " -61 -ALA -CA " only 0.01 A apart %atoms " -44 -LEU -HD23" and " -47 -LEU -HG " only 0.09 A apart %atoms " -44 -LEU -C " and " -59 -ARG -HD2 " only 0.09 A apart %atoms " -44 -LEU -O " and " -61 -ALA -HB3 " only 0.00 A apart %atoms " -45 -LYS -HN " and " -56 -GLU -OE1 " only 0.08 A apart %atoms " -45 -LYS -HN " and " -66 -TYR -C " only 0.08 A apart %atoms " -45 -LYS -CA " and " -50 -GLU -HB2 " only 0.09 A apart %atoms " -45 -LYS -CA " and " -66 -TYR -CZ " only 0.06 A apart %atoms " -45 -LYS -HB2 " and " -47 -LEU -O " only 0.07 A apart %atoms " -45 -LYS -HB2 " and " -51 -PRO -HA " only 0.04 A apart %atoms " -45 -LYS -CG " and " -48 -SER -HB1 " only 0.09 A apart %atoms " -45 -LYS -CG " and " -49 -VAL -HG21" only 0.07 A apart %atoms " -45 -LYS -CG " and " -56 -GLU -C " only 0.08 A apart %atoms " -45 -LYS -CG " and " -67 -VAL -OT1 " only 0.09 A apart %atoms " -45 -LYS -HG2 " and " -67 -VAL -C " only 0.08 A apart %atoms " -45 -LYS -HD1 " and " -59 -ARG -HH21" only 0.03 A apart %atoms " -45 -LYS -HD2 " and " -66 -TYR -CA " only 0.10 A apart %atoms " -45 -LYS -CE " and " -49 -VAL -CG2 " only 0.09 A apart %atoms " -45 -LYS -HE1 " and " -49 -VAL -CB " only 0.07 A apart %atoms " -45 -LYS -HE1 " and " -52 -TYR -HE1 " only 0.07 A apart %atoms " -45 -LYS -HE1 " and " -53 -SER -HN " only 0.09 A apart %atoms " -45 -LYS -HE2 " and " -54 -GLN -CG " only 0.07 A apart %atoms " -45 -LYS -HE2 " and " -63 -MET -HG2 " only 0.04 A apart %atoms " -45 -LYS -NZ " and " -55 -GLU -C " only 0.09 A apart %atoms " -45 -LYS -HZ3 " and " -47 -LEU -CB " only 0.06 A apart %atoms " -45 -LYS -HZ3 " and " -49 -VAL -HG11" only 0.09 A apart %atoms " -45 -LYS -C " and " -48 -SER -HN " only 0.09 A apart %atoms " -45 -LYS -O " and " -59 -ARG -NE " only 0.09 A apart %atoms " -45 -LYS -O " and " -59 -ARG -CZ " only 0.07 A apart %atoms " -46 -GLN -N " and " -46 -GLN -HA " only 0.09 A apart %atoms " -46 -GLN -CA " and " -59 -ARG -HD1 " only 0.09 A apart %atoms " -46 -GLN -CB " and " -48 -SER -HA " only 0.09 A apart %atoms " -46 -GLN -CB " and " -60 -ALA -HB1 " only 0.07 A apart %atoms " -46 -GLN -HB1 " and " -51 -PRO -CA " only 0.09 A apart %atoms " -46 -GLN -HB1 " and " -54 -GLN -HG2 " only 0.09 A apart %atoms " -46 -GLN -HB2 " and " -50 -GLU -CA " only 0.08 A apart %atoms " -46 -GLN -HB2 " and " -66 -TYR -HE1 " only 0.04 A apart %atoms " -46 -GLN -HG1 " and " -58 -GLU -HB2 " only 0.10 A apart %atoms " -46 -GLN -HG2 " and " -47 -LEU -HD21" only 0.08 A apart %atoms " -46 -GLN -HG2 " and " -67 -VAL -CA " only 0.09 A apart %atoms " -46 -GLN -CD " and " -66 -TYR -HB1 " only 0.09 A apart %atoms " -46 -GLN -NE2 " and " -50 -GLU -C " only 0.07 A apart %atoms " -46 -GLN -NE2 " and " -63 -MET -HE2 " only 0.09 A apart %atoms " -46 -GLN -NE2 " and " -64 -GLY -HA1 " only 0.01 A apart %atoms " -46 -GLN -HE21" and " -56 -GLU -CB " only 0.07 A apart %atoms " -46 -GLN -HE22" and " -54 -GLN -CD " only 0.05 A apart %atoms " -46 -GLN -HE22" and " -57 -ALA -CB " only 0.08 A apart %atoms " -46 -GLN -HE22" and " -65 -SER -HB1 " only 0.09 A apart %atoms " -46 -GLN -HE22" and " -66 -TYR -HA " only 0.09 A apart %atoms " -46 -GLN -C " and " -51 -PRO -HB1 " only 0.08 A apart %atoms " -46 -GLN -C " and " -59 -ARG -HH22" only 0.07 A apart %atoms " -46 -GLN -O " and " -49 -VAL -HG11" only 0.09 A apart %atoms " -46 -GLN -O " and " -66 -TYR -CA " only 0.08 A apart %atoms " -47 -LEU -N " and " -48 -SER -HB1 " only 0.08 A apart %atoms " -47 -LEU -N " and " -56 -GLU -C " only 0.09 A apart %atoms " -47 -LEU -HN " and " -66 -TYR -CE1 " only 0.09 A apart %atoms " -47 -LEU -HA " and " -56 -GLU -CD " only 0.10 A apart %atoms " -47 -LEU -HB2 " and " -49 -VAL -CG1 " only 0.07 A apart %atoms " -47 -LEU -HB2 " and " -59 -ARG -CD " only 0.09 A apart %atoms " -47 -LEU -CG " and " -67 -VAL -HA " only 0.08 A apart %atoms " -47 -LEU -HG " and " -49 -VAL -HB " only 0.05 A apart %atoms " -47 -LEU -HG " and " -62 -GLY -HA1 " only 0.07 A apart %atoms " -47 -LEU -HG " and " -65 -SER -CB " only 0.09 A apart %atoms " -47 -LEU -HD12" and " -58 -GLU -HA " only 0.09 A apart %atoms " -47 -LEU -CD2 " and " -51 -PRO -HD1 " only 0.06 A apart %atoms " -47 -LEU -HD22" and " -50 -GLU -HB2 " only 0.06 A apart %atoms " -47 -LEU -C " and " -56 -GLU -N " only 0.07 A apart %atoms " -47 -LEU -O " and " -51 -PRO -HA " only 0.08 A apart %atoms " -48 -SER -HA " 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 533088 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 0.09 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 533889 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 -HA " only 0.10 A apart %atoms " -30 -ASN -HN " and " -30 -ASN -HB1 " only 0.06 A apart NBONDS: found 319987 intra-atom interactions NBONDS: found 3 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 0.04 A apart NBONDS: found 518254 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 0.08 A apart %atoms " -38 -LYS -HG2 " and " -44 -LEU -HD23" only 0.08 A apart NBONDS: found 504627 intra-atom interactions NBONDS: found 4 nonbonded violations NBONDS: found 482279 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =0.23E+08 grad(E)=6265.042 E(BOND)=0.15E+08 E(ANGL)=807037.325 | | E(VDW )=0.77E+07 | ------------------------------------------------------------------------------- %atoms " -5 -GLU -HB1 " and " -51 -PRO -HB2 " only 0.05 A apart %atoms " -15 -LEU -N " and " -17 -ARG -HH12" only 0.09 A apart %atoms " -65 -SER -OG " and " -66 -TYR -CG " only 0.10 A apart NBONDS: found 443852 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -41 -LYS -HN " and " -43 -ARG -HE " only 0.04 A apart NBONDS: found 429324 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -17 -ARG -HG2 " and " -51 -PRO -HB2 " only 0.10 A apart %atoms " -34 -HIS -HN " and " -52 -TYR -OH " only 0.08 A apart NBONDS: found 358802 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 332170 intra-atom interactions NBONDS: found 285780 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =0.59E+07 grad(E)=2073.616 E(BOND)=0.27E+07 E(ANGL)=433985.495 | | E(VDW )=0.27E+07 | ------------------------------------------------------------------------------- %atoms " -16 -HIS -N " and " -26 -ILE -HG23" only 0.07 A apart NBONDS: found 252356 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 224183 intra-atom interactions NBONDS: found 208077 intra-atom interactions NBONDS: found 197721 intra-atom interactions NBONDS: found 189322 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =0.28E+07 grad(E)=963.017 E(BOND)=0.13E+07 E(ANGL)=224705.354 | | E(VDW )=0.12E+07 | ------------------------------------------------------------------------------- NBONDS: found 184146 intra-atom interactions NBONDS: found 179554 intra-atom interactions %atoms " -49 -VAL -C " and " -57 -ALA -HN " only 0.03 A apart NBONDS: found 175070 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 170688 intra-atom interactions NBONDS: found 165690 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =0.19E+07 grad(E)=633.843 E(BOND)=860856.580 E(ANGL)=168211.235 | | E(VDW )=856461.511 | ------------------------------------------------------------------------------- NBONDS: found 155864 intra-atom interactions %atoms " -34 -HIS -HN " and " -39 -ASP -HN " only 0.07 A apart NBONDS: found 146066 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =0.14E+07 grad(E)=475.584 E(BOND)=712717.361 E(ANGL)=134660.284 | | E(VDW )=550527.940 | ------------------------------------------------------------------------------- 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)=1399.720 E(BOND)=712717.361 E(ANGL)=134660.284 | | E(IMPR)=489771.920 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=692321.658 E(kin)=283773.839 temperature=91804.238 | | Etotal =408547.819 grad(E)=518.017 E(BOND)=205139.669 E(ANGL)=136072.733 | | E(IMPR)=67335.418 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.59415 0.37629 0.45437 velocity [A/ps] : 0.76167 -2.05062 -0.95087 ang. mom. [amu A/ps] :-157027.95304 -34609.61676 -61875.33315 kin. ener. [Kcal/mol] : 141.00954 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 3111 NBONDS: found 192254 intra-atom interactions %atoms " -32 -LYS -HD1 " and " -47 -LEU -HD13" only 0.07 A apart NBONDS: found 186609 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 172410 intra-atom interactions NBONDS: found 165689 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =0.13E+07 grad(E)=655.349 E(BOND)=365169.049 E(ANGL)=136998.153 | | E(IMPR)=59517.560 E(VDW )=715711.847 | ------------------------------------------------------------------------------- %atoms " -3 -ASN -C " and " -42 -LYS -HA " only 0.10 A apart NBONDS: found 152200 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 146187 intra-atom interactions NBONDS: found 137340 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =961728.633 grad(E)=446.707 E(BOND)=416552.210 E(ANGL)=106478.241 | | E(IMPR)=42365.016 E(VDW )=396333.166 | ------------------------------------------------------------------------------- NBONDS: found 129859 intra-atom interactions NBONDS: found 124029 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =820074.479 grad(E)=396.421 E(BOND)=406807.550 E(ANGL)=92982.971 | | E(IMPR)=39629.268 E(VDW )=280654.690 | ------------------------------------------------------------------------------- NBONDS: found 121056 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =758097.171 grad(E)=391.381 E(BOND)=387619.867 E(ANGL)=90454.460 | | E(IMPR)=34277.713 E(VDW )=245745.131 | ------------------------------------------------------------------------------- NBONDS: found 118450 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =708318.008 grad(E)=362.958 E(BOND)=365733.180 E(ANGL)=83901.605 | | E(IMPR)=33319.375 E(VDW )=225363.849 | ------------------------------------------------------------------------------- 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)=709279.431 E(kin)=961.423 temperature=311.032 | | Etotal =708318.008 grad(E)=362.958 E(BOND)=365733.180 E(ANGL)=83901.605 | | E(IMPR)=33319.375 E(VDW )=225363.849 | ------------------------------------------------------------------------------- NBONDS: found 117220 intra-atom interactions NBONDS: found 116911 intra-atom interactions NBONDS: found 116542 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=666661.336 E(kin)=37650.788 temperature=12180.481 | | Etotal =629010.548 grad(E)=232.599 E(BOND)=325067.511 E(ANGL)=73980.376 | | E(IMPR)=29409.806 E(VDW )=200552.856 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.59982 0.30845 0.51644 velocity [A/ps] : 0.42287 -1.37177 0.62544 ang. mom. [amu A/ps] :-210452.03945 -65061.38058 -35767.61428 kin. ener. [Kcal/mol] : 60.76633 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 114461 intra-atom interactions NBONDS: found 116523 intra-atom interactions %atoms " -49 -VAL -HN " and " -58 -GLU -C " only 0.03 A apart NBONDS: found 121693 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 126441 intra-atom interactions NBONDS: found 134885 intra-atom interactions NBONDS: found 143697 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =178286.356 grad(E)=289.684 E(BOND)=85859.619 E(ANGL)=56771.168 | | E(IMPR)=14304.135 E(VDW )=21351.434 | ------------------------------------------------------------------------------- NBONDS: found 153214 intra-atom interactions NBONDS: found 163001 intra-atom interactions NBONDS: found 166863 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =89385.146 grad(E)=128.320 E(BOND)=34500.719 E(ANGL)=26734.481 | | E(IMPR)=3752.977 E(VDW )=24396.970 | ------------------------------------------------------------------------------- NBONDS: found 169158 intra-atom interactions NBONDS: found 173341 intra-atom interactions NBONDS: found 178360 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =61413.712 grad(E)=114.851 E(BOND)=19765.958 E(ANGL)=16683.957 | | E(IMPR)=3181.469 E(VDW )=21782.329 | ------------------------------------------------------------------------------- NBONDS: found 184213 intra-atom interactions NBONDS: found 189524 intra-atom interactions NBONDS: found 192858 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =39997.138 grad(E)=61.715 E(BOND)=5930.438 E(ANGL)=9553.623 | | E(IMPR)=2324.528 E(VDW )=22188.549 | ------------------------------------------------------------------------------- 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)=40937.342 E(kin)=940.203 temperature=304.167 | | Etotal =39997.138 grad(E)=61.715 E(BOND)=5930.438 E(ANGL)=9553.623 | | E(IMPR)=2324.528 E(VDW )=22188.549 | ------------------------------------------------------------------------------- NBONDS: found 189640 intra-atom interactions NBONDS: found 185251 intra-atom interactions NBONDS: found 180560 intra-atom interactions NBONDS: found 176291 intra-atom interactions NBONDS: found 171025 intra-atom interactions NBONDS: found 167401 intra-atom interactions NBONDS: found 163240 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=14047.768 E(kin)=1435.932 temperature=464.541 | | Etotal =12611.836 grad(E)=27.763 E(BOND)=1542.002 E(ANGL)=2779.744 | | E(IMPR)=726.015 E(VDW )=7564.074 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.74119 -0.14516 0.27431 velocity [A/ps] : 0.36243 -0.79341 -0.33626 ang. mom. [amu A/ps] : -51092.04984 -6552.33603 -14825.24147 kin. ener. [Kcal/mol] : 21.66024 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 159398 intra-atom interactions NBONDS: found 150312 intra-atom interactions NBONDS: found 138203 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =26612.867 grad(E)=56.761 E(BOND)=5524.004 E(ANGL)=5765.321 | | E(DIHE)=536.355 E(IMPR)=1606.378 E(VDW )=13180.809 | ------------------------------------------------------------------------------- NBONDS: found 127773 intra-atom interactions %atoms " -3 -ASN -C " and " -17 -ARG -CZ " only 0.08 A apart NBONDS: found 122170 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 119057 intra-atom interactions NBONDS: found 117403 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =17680.864 grad(E)=47.766 E(BOND)=3064.147 E(ANGL)=3897.558 | | E(DIHE)=544.342 E(IMPR)=1037.042 E(VDW )=9137.775 | ------------------------------------------------------------------------------- NBONDS: found 116511 intra-atom interactions NBONDS: found 114574 intra-atom interactions NBONDS: found 112235 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =11379.573 grad(E)=36.413 E(BOND)=1951.786 E(ANGL)=3407.807 | | E(DIHE)=530.088 E(IMPR)=781.234 E(VDW )=4708.658 | ------------------------------------------------------------------------------- NBONDS: found 109679 intra-atom interactions NBONDS: found 106483 intra-atom interactions NBONDS: found 103028 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =7842.935 grad(E)=30.277 E(BOND)=1525.543 E(ANGL)=2613.688 | | E(DIHE)=542.183 E(IMPR)=627.775 E(VDW )=2533.746 | ------------------------------------------------------------------------------- NBONDS: found 100085 intra-atom interactions NBONDS: found 97402 intra-atom interactions NBONDS: found 95003 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =5942.707 grad(E)=25.451 E(BOND)=1215.523 E(ANGL)=2072.378 | | E(DIHE)=531.708 E(IMPR)=466.267 E(VDW )=1656.831 | ------------------------------------------------------------------------------- NBONDS: found 93507 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =4920.058 grad(E)=25.026 E(BOND)=940.492 E(ANGL)=1658.301 | | E(DIHE)=524.132 E(IMPR)=398.533 E(VDW )=1398.601 | ------------------------------------------------------------------------------- NBONDS: found 91542 intra-atom interactions NBONDS: found 89065 intra-atom interactions --------------- cycle= 350 ------ stepsize= 0.0000 ----------------------- | Etotal =4131.683 grad(E)=22.872 E(BOND)=730.773 E(ANGL)=1402.203 | | E(DIHE)=517.709 E(IMPR)=314.766 E(VDW )=1166.232 | ------------------------------------------------------------------------------- NBONDS: found 86749 intra-atom interactions --------------- cycle= 400 ------ stepsize= 0.0000 ----------------------- | Etotal =3541.302 grad(E)=17.919 E(BOND)=585.548 E(ANGL)=1187.172 | | E(DIHE)=519.188 E(IMPR)=253.533 E(VDW )=995.861 | ------------------------------------------------------------------------------- NBONDS: found 84530 intra-atom interactions --------------- cycle= 450 ------ stepsize= 0.0000 ----------------------- | Etotal =3119.229 grad(E)=17.858 E(BOND)=477.607 E(ANGL)=1065.640 | | E(DIHE)=496.584 E(IMPR)=227.522 E(VDW )=851.876 | ------------------------------------------------------------------------------- NBONDS: found 82813 intra-atom interactions NBONDS: found 81785 intra-atom interactions --------------- cycle= 500 ------ stepsize= 0.0000 ----------------------- | Etotal =2729.402 grad(E)=15.502 E(BOND)=341.435 E(ANGL)=942.606 | | E(DIHE)=484.799 E(IMPR)=199.878 E(VDW )=760.685 | ------------------------------------------------------------------------------- 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)=3658.532 E(kin)=929.130 temperature=300.585 | | Etotal =2729.402 grad(E)=15.502 E(BOND)=341.435 E(ANGL)=942.606 | | E(DIHE)=484.799 E(IMPR)=199.878 E(VDW )=760.685 | ------------------------------------------------------------------------------- NBONDS: found 81808 intra-atom interactions NBONDS: found 82238 intra-atom interactions NBONDS: found 82848 intra-atom interactions NBONDS: found 83165 intra-atom interactions NBONDS: found 83375 intra-atom interactions NBONDS: found 83561 intra-atom interactions NBONDS: found 83634 intra-atom interactions NBONDS: found 83563 intra-atom interactions NBONDS: found 83341 intra-atom interactions NBONDS: found 83218 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=3012.641 E(kin)=975.706 temperature=315.653 | | Etotal =2036.935 grad(E)=29.823 E(BOND)=263.330 E(ANGL)=543.557 | | E(DIHE)=439.985 E(IMPR)=135.613 E(VDW )=654.451 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.74113 -0.92125 -0.26844 velocity [A/ps] : -0.50648 -0.10479 -0.28503 ang. mom. [amu A/ps] : 8438.76909 33809.38234 7666.00009 kin. ener. [Kcal/mol] : 3.10426 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 =1590.262 grad(E)=8.166 E(BOND)=131.875 E(ANGL)=355.084 | | E(DIHE)=433.610 E(IMPR)=66.943 E(VDW )=602.750 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =1499.789 grad(E)=8.929 E(BOND)=120.853 E(ANGL)=320.499 | | E(DIHE)=421.188 E(IMPR)=63.021 E(VDW )=574.228 | ------------------------------------------------------------------------------- NBONDS: found 82941 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =1446.983 grad(E)=7.824 E(BOND)=113.517 E(ANGL)=297.894 | | E(DIHE)=409.664 E(IMPR)=57.983 E(VDW )=567.924 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =1408.163 grad(E)=7.418 E(BOND)=112.444 E(ANGL)=280.519 | | E(DIHE)=401.134 E(IMPR)=55.575 E(VDW )=558.492 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =1373.894 grad(E)=7.622 E(BOND)=108.874 E(ANGL)=263.550 | | E(DIHE)=396.496 E(IMPR)=53.339 E(VDW )=551.635 | ------------------------------------------------------------------------------- NBONDS: found 82508 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =1337.214 grad(E)=7.980 E(BOND)=105.300 E(ANGL)=247.279 | | E(DIHE)=391.310 E(IMPR)=53.131 E(VDW )=540.194 | ------------------------------------------------------------------------------- NBONDS: found 81887 intra-atom interactions --------------- cycle= 350 ------ stepsize= 0.0002 ----------------------- | Etotal =1296.056 grad(E)=7.235 E(BOND)=106.741 E(ANGL)=227.573 | | E(DIHE)=384.862 E(IMPR)=41.566 E(VDW )=535.313 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0002 ----------------------- | Etotal =1265.573 grad(E)=6.997 E(BOND)=104.376 E(ANGL)=210.312 | | E(DIHE)=380.361 E(IMPR)=36.161 E(VDW )=534.363 | ------------------------------------------------------------------------------- NBONDS: found 81382 intra-atom interactions --------------- cycle= 450 ------ stepsize= 0.0002 ----------------------- | Etotal =1237.211 grad(E)=7.022 E(BOND)=100.068 E(ANGL)=196.749 | | E(DIHE)=374.921 E(IMPR)=32.361 E(VDW )=533.112 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =1209.674 grad(E)=5.878 E(BOND)=91.184 E(ANGL)=195.110 | | E(DIHE)=370.722 E(IMPR)=30.617 E(VDW )=522.041 | ------------------------------------------------------------------------------- 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 CA | 1 C ) 1.545 1.525 0.020 0.414 1000.000 ( 1 C | 2 N ) 1.373 1.341 0.032 1.025 1000.000 ( 6 CG | 6 CD1 ) 1.417 1.385 0.032 1.005 1000.000 ( 6 CG | 6 CD2 ) 1.416 1.385 0.031 0.949 1000.000 ( 6 CD1 | 6 CE1 ) 1.414 1.382 0.032 1.007 1000.000 ( 6 CD2 | 6 CE2 ) 1.413 1.382 0.031 0.977 1000.000 ( 6 CE1 | 6 CZ ) 1.414 1.382 0.032 1.018 1000.000 ( 6 CE2 | 6 CZ ) 1.413 1.382 0.031 0.974 1000.000 ( 6 CA | 6 C ) 1.551 1.525 0.026 0.650 1000.000 ( 5 C | 6 N ) 1.353 1.329 0.024 0.580 1000.000 ( 7 C | 8 N ) 1.377 1.341 0.036 1.304 1000.000 ( 10 CB | 10 CG ) 1.551 1.530 0.021 0.442 1000.000 ( 10 CA | 10 C ) 1.546 1.525 0.021 0.434 1000.000 ( 10 C | 11 N ) 1.370 1.341 0.029 0.825 1000.000 ( 24 CG | 24 CD1 ) 1.419 1.389 0.030 0.904 1000.000 ( 24 CG | 24 CD2 ) 1.420 1.389 0.031 0.948 1000.000 ( 24 CD1 | 24 CE1 ) 1.413 1.382 0.031 0.933 1000.000 ( 24 CD2 | 24 CE2 ) 1.414 1.382 0.032 1.005 1000.000 ( 24 CE1 | 24 CZ ) 1.411 1.379 0.032 1.004 1000.000 ( 24 CE2 | 24 CZ ) 1.411 1.379 0.032 1.027 1000.000 ( 25 CG | 25 CD1 ) 1.419 1.385 0.034 1.126 1000.000 ( 25 CG | 25 CD2 ) 1.421 1.385 0.036 1.268 1000.000 ( 25 CD1 | 25 CE1 ) 1.415 1.382 0.033 1.113 1000.000 ( 25 CD2 | 25 CE2 ) 1.416 1.382 0.034 1.149 1000.000 ( 25 CE1 | 25 CZ ) 1.413 1.382 0.031 0.987 1000.000 ( 25 CE2 | 25 CZ ) 1.413 1.382 0.031 0.951 1000.000 ( 28 C | 28 CA ) 1.557 1.525 0.032 1.018 1000.000 ( 27 C | 28 N ) 1.366 1.329 0.037 1.385 1000.000 ( 29 C | 30 N ) 1.377 1.329 0.048 2.281 1000.000 ( 31 N | 31 CA ) 1.495 1.458 0.037 1.344 1000.000 ( 31 CA | 31 C ) 1.556 1.525 0.031 0.956 1000.000 ( 30 C | 31 N ) 1.370 1.329 0.041 1.685 1000.000 ( 32 N | 32 CA ) 1.493 1.458 0.035 1.254 1000.000 ( 32 C | 32 O ) 1.210 1.231 -0.021 0.460 1000.000 ( 31 C | 32 N ) 1.355 1.329 0.026 0.655 1000.000 ( 33 N | 33 CA ) 1.499 1.458 0.041 1.708 1000.000 ( 33 CA | 33 CB ) 1.565 1.540 0.025 0.622 1000.000 ( 32 C | 33 N ) 1.365 1.329 0.036 1.308 1000.000 ( 33 C | 34 N ) 1.350 1.329 0.021 0.453 1000.000 ( 35 N | 35 CA ) 1.479 1.458 0.021 0.424 1000.000 ( 35 CG | 35 CD1 ) 1.416 1.385 0.031 0.936 1000.000 ( 35 CG | 35 CD2 ) 1.415 1.385 0.030 0.899 1000.000 ( 35 CD1 | 35 CE1 ) 1.413 1.382 0.031 0.973 1000.000 ( 35 CD2 | 35 CE2 ) 1.413 1.382 0.031 0.963 1000.000 ( 35 CE1 | 35 CZ ) 1.413 1.382 0.031 0.990 1000.000 ( 35 CE2 | 35 CZ ) 1.415 1.382 0.033 1.058 1000.000 ( 34 C | 35 N ) 1.350 1.329 0.021 0.433 1000.000 ( 45 CA | 45 CB ) 1.551 1.530 0.021 0.461 1000.000 ( 45 CA | 45 C ) 1.550 1.525 0.025 0.633 1000.000 ( 45 C | 46 N ) 1.350 1.329 0.021 0.440 1000.000 ( 47 C | 48 N ) 1.350 1.329 0.021 0.440 1000.000 ( 50 C | 51 N ) 1.374 1.341 0.033 1.120 1000.000 ( 52 CG | 52 CD1 ) 1.422 1.389 0.033 1.074 1000.000 ( 52 CG | 52 CD2 ) 1.422 1.389 0.033 1.120 1000.000 ( 52 CD1 | 52 CE1 ) 1.414 1.382 0.032 1.034 1000.000 ( 52 CD2 | 52 CE2 ) 1.414 1.382 0.032 1.029 1000.000 ( 52 CE1 | 52 CZ ) 1.410 1.379 0.031 0.961 1000.000 ( 52 CE2 | 52 CZ ) 1.411 1.379 0.032 1.036 1000.000 ( 66 CG | 66 CD1 ) 1.421 1.389 0.032 1.027 1000.000 ( 66 CG | 66 CD2 ) 1.422 1.389 0.033 1.077 1000.000 ( 66 CD1 | 66 CE1 ) 1.415 1.382 0.033 1.069 1000.000 ( 66 CD2 | 66 CE2 ) 1.414 1.382 0.032 1.040 1000.000 ( 66 CE1 | 66 CZ ) 1.412 1.379 0.033 1.096 1000.000 ( 66 CE2 | 66 CZ ) 1.411 1.379 0.032 1.049 1000.000 Number of violations greater 0.020: 64 RMS deviation= 0.009 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 29 N | 29 CA | 29 C ) 101.039 111.140 -10.100 15.537 500.000 ( 29 CA | 29 C | 29 O ) 115.066 120.826 -5.760 5.053 500.000 ( 28 C | 29 N | 29 CA ) 129.345 121.654 7.691 9.009 500.000 ( 29 CA | 29 C | 30 N ) 124.557 116.200 8.357 10.637 500.000 ( 29 C | 30 N | 30 CA ) 115.573 121.654 -6.081 5.632 500.000 Number of violations greater 5.000: 5 RMS deviation= 0.822 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_5_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: 20:55:40 on 26-May-05 Program stopped at: 20:56:13 on 26-May-05 CPU time used: 33.0800 seconds ============================================================