============================================================ | | | 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: 20:47:21 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_10.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_10_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 10 COOR>ATOM 1088 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 $id) and known) SELRPN: 10 atoms have been selected out of 1045 SHOW: average of selected elements = 5.509500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.50950 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1045 SHOW: average of selected elements = -5.822800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -5.82280 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1045 SHOW: average of selected elements = -2.885200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.88520 (real) CNSsolve> CNSsolve> do (x=$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 " -30 -ASN -CA " and " -30 -ASN -HD21" 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 533593 intra-atom interactions NBONDS: found 1971 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 0.09 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 -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 0.04 A apart %atoms " -30 -ASN -CA " and " -30 -ASN -HD21" only 0.06 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 534145 intra-atom interactions NBONDS: found 202 nonbonded violations %atoms " -25 -PHE -HB2 " and " -28 -SER -N " only 0.08 A apart NBONDS: found 320213 intra-atom interactions NBONDS: found 1 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 0.08 A apart NBONDS: found 518496 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 0.05 A apart %atoms " -25 -PHE -HE2 " and " -27 -ASP -CB " only 0.07 A apart %atoms " -38 -LYS -HG2 " and " -44 -LEU -HD23" only 0.08 A apart NBONDS: found 505000 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -33 -THR -OG1 " and " -47 -LEU -CG " only 0.09 A apart NBONDS: found 482593 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =0.23E+08 grad(E)=6261.340 E(BOND)=0.15E+08 E(ANGL)=807576.757 | | E(VDW )=0.77E+07 | ------------------------------------------------------------------------------- %atoms " -5 -GLU -HB1 " and " -51 -PRO -HB2 " only 0.09 A apart %atoms " -15 -LEU -N " and " -17 -ARG -HH12" only 0.09 A apart NBONDS: found 444106 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -23 -ARG -CA " and " -31 -LEU -HB2 " only 0.10 A apart %atoms " -33 -THR -HG21" and " -57 -ALA -HN " only 0.05 A apart %atoms " -41 -LYS -HN " and " -43 -ARG -HE " only 0.04 A apart %atoms " -51 -PRO -HD2 " and " -59 -ARG -HN " only 0.08 A apart NBONDS: found 429639 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -15 -LEU -HD21" and " -52 -TYR -HD1 " only 0.10 A apart NBONDS: found 359614 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 331883 intra-atom interactions NBONDS: found 284613 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =0.59E+07 grad(E)=2095.076 E(BOND)=0.27E+07 E(ANGL)=432227.457 | | E(VDW )=0.27E+07 | ------------------------------------------------------------------------------- %atoms " -45 -LYS -HG2 " and " -54 -GLN -HE21" only 0.06 A apart NBONDS: found 251812 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -31 -LEU -CG " and " -38 -LYS -HD1 " only 0.09 A apart NBONDS: found 224262 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 208719 intra-atom interactions NBONDS: found 198149 intra-atom interactions NBONDS: found 190332 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =0.28E+07 grad(E)=935.983 E(BOND)=0.13E+07 E(ANGL)=221968.817 | | E(VDW )=0.13E+07 | ------------------------------------------------------------------------------- NBONDS: found 184988 intra-atom interactions NBONDS: found 179505 intra-atom interactions NBONDS: found 174585 intra-atom interactions NBONDS: found 169385 intra-atom interactions NBONDS: found 164065 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =0.19E+07 grad(E)=652.956 E(BOND)=881626.217 E(ANGL)=164882.571 | | E(VDW )=861039.804 | ------------------------------------------------------------------------------- NBONDS: found 154942 intra-atom interactions NBONDS: found 147001 intra-atom interactions NBONDS: found 142292 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =0.14E+07 grad(E)=495.017 E(BOND)=720499.755 E(ANGL)=141671.863 | | E(VDW )=571469.368 | ------------------------------------------------------------------------------- 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)=0.14E+07 E(kin)=936.792 temperature=303.063 | | Etotal =0.13E+07 grad(E)=1399.120 E(BOND)=720499.755 E(ANGL)=141671.863 | | E(IMPR)=487267.611 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=697243.588 E(kin)=285202.312 temperature=92266.366 | | Etotal =412041.276 grad(E)=540.227 E(BOND)=209953.404 E(ANGL)=134027.823 | | E(IMPR)=68060.049 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.62204 0.40178 0.52159 velocity [A/ps] : 1.08556 -2.06260 -0.30064 ang. mom. [amu A/ps] :-124811.34802 -44226.41861-132692.65063 kin. ener. [Kcal/mol] : 136.89039 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 3111 NBONDS: found 194099 intra-atom interactions NBONDS: found 188828 intra-atom interactions NBONDS: found 181301 intra-atom interactions NBONDS: found 180046 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =0.13E+07 grad(E)=654.804 E(BOND)=343618.852 E(ANGL)=136433.542 | | E(IMPR)=62770.831 E(VDW )=787169.074 | ------------------------------------------------------------------------------- NBONDS: found 168780 intra-atom interactions NBONDS: found 160020 intra-atom interactions NBONDS: found 148568 intra-atom interactions NBONDS: found 143517 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =969461.419 grad(E)=412.939 E(BOND)=405606.481 E(ANGL)=107109.644 | | E(IMPR)=43350.109 E(VDW )=413395.184 | ------------------------------------------------------------------------------- NBONDS: found 133650 intra-atom interactions NBONDS: found 126426 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =840528.261 grad(E)=475.671 E(BOND)=422317.147 E(ANGL)=97573.994 | | E(IMPR)=38984.155 E(VDW )=281652.966 | ------------------------------------------------------------------------------- NBONDS: found 120361 intra-atom interactions NBONDS: found 117343 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =737548.415 grad(E)=288.162 E(BOND)=394571.310 E(ANGL)=87942.809 | | E(IMPR)=27885.283 E(VDW )=227149.012 | ------------------------------------------------------------------------------- NBONDS: found 113612 intra-atom interactions NBONDS: found 111086 intra-atom interactions NBONDS: found 110353 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =661777.261 grad(E)=365.404 E(BOND)=367159.767 E(ANGL)=83005.748 | | E(IMPR)=28898.766 E(VDW )=182712.980 | ------------------------------------------------------------------------------- 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)=662738.683 E(kin)=961.423 temperature=311.032 | | Etotal =661777.261 grad(E)=365.404 E(BOND)=367159.767 E(ANGL)=83005.748 | | E(IMPR)=28898.766 E(VDW )=182712.980 | ------------------------------------------------------------------------------- NBONDS: found 110676 intra-atom interactions NBONDS: found 111053 intra-atom interactions NBONDS: found 111210 intra-atom interactions NBONDS: found 111198 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=606035.369 E(kin)=41765.797 temperature=13511.736 | | Etotal =564269.573 grad(E)=258.910 E(BOND)=309511.582 E(ANGL)=73068.231 | | E(IMPR)=20224.129 E(VDW )=161465.631 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.60202 0.29843 0.52521 velocity [A/ps] : 0.18257 -1.88455 -0.49545 ang. mom. [amu A/ps] : -79812.05421 46642.89365-239594.91522 kin. ener. [Kcal/mol] : 94.93460 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 109299 intra-atom interactions NBONDS: found 111656 intra-atom interactions NBONDS: found 116180 intra-atom interactions NBONDS: found 120913 intra-atom interactions %atoms " -51 -PRO -CD " and " -52 -TYR -HB1 " only 0.07 A apart NBONDS: found 127281 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 137551 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =173399.257 grad(E)=308.564 E(BOND)=84977.294 E(ANGL)=54997.080 | | E(IMPR)=12539.208 E(VDW )=20885.675 | ------------------------------------------------------------------------------- NBONDS: found 148679 intra-atom interactions %atoms " -45 -LYS -HZ1 " and " -53 -SER -O " only 0.10 A apart NBONDS: found 158963 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -32 -LYS -HB1 " and " -41 -LYS -HN " only 0.09 A apart NBONDS: found 166039 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =77122.580 grad(E)=145.273 E(BOND)=24795.760 E(ANGL)=24008.776 | | E(IMPR)=5053.184 E(VDW )=23264.859 | ------------------------------------------------------------------------------- %atoms " -33 -THR -CA " and " -35 -PHE -N " only 0.07 A apart NBONDS: found 171809 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 173788 intra-atom interactions --------------- cycle= 75 ------ stepsize= 0.0000 ----------------------- | Etotal =57007.962 grad(E)=99.937 E(BOND)=17057.051 E(ANGL)=15260.856 | | E(IMPR)=3591.330 E(VDW )=21098.724 | ------------------------------------------------------------------------------- NBONDS: found 174763 intra-atom interactions NBONDS: found 175174 intra-atom interactions NBONDS: found 174913 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =43095.500 grad(E)=78.483 E(BOND)=11958.100 E(ANGL)=10951.038 | | E(IMPR)=2500.456 E(VDW )=17685.907 | ------------------------------------------------------------------------------- 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)=44035.703 E(kin)=940.203 temperature=304.167 | | Etotal =43095.500 grad(E)=78.483 E(BOND)=11958.100 E(ANGL)=10951.038 | | E(IMPR)=2500.456 E(VDW )=17685.907 | ------------------------------------------------------------------------------- NBONDS: found 175318 intra-atom interactions NBONDS: found 177197 intra-atom interactions NBONDS: found 176461 intra-atom interactions NBONDS: found 174543 intra-atom interactions NBONDS: found 171433 intra-atom interactions NBONDS: found 168632 intra-atom interactions NBONDS: found 165538 intra-atom interactions NBONDS: found 161581 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=15992.630 E(kin)=1457.603 temperature=471.552 | | Etotal =14535.027 grad(E)=34.020 E(BOND)=1955.196 E(ANGL)=3307.078 | | E(IMPR)=816.292 E(VDW )=8456.460 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.81253 -0.16895 0.33429 velocity [A/ps] : 0.47978 -0.64178 -0.24244 ang. mom. [amu A/ps] : -37136.83191 9339.69133 -28616.67110 kin. ener. [Kcal/mol] : 17.37045 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 159720 intra-atom interactions NBONDS: found 147531 intra-atom interactions NBONDS: found 137746 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =30954.243 grad(E)=57.566 E(BOND)=6323.974 E(ANGL)=5831.702 | | E(DIHE)=535.927 E(IMPR)=1456.697 E(VDW )=16805.943 | ------------------------------------------------------------------------------- NBONDS: found 130346 intra-atom interactions NBONDS: found 127431 intra-atom interactions NBONDS: found 125717 intra-atom interactions NBONDS: found 124897 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =22651.934 grad(E)=52.873 E(BOND)=3561.391 E(ANGL)=4152.174 | | E(DIHE)=549.485 E(IMPR)=979.747 E(VDW )=13409.138 | ------------------------------------------------------------------------------- NBONDS: found 124237 intra-atom interactions NBONDS: found 123560 intra-atom interactions NBONDS: found 121597 intra-atom interactions NBONDS: found 117245 intra-atom interactions --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =14176.054 grad(E)=44.442 E(BOND)=2669.004 E(ANGL)=3900.471 | | E(DIHE)=527.453 E(IMPR)=1047.864 E(VDW )=6031.261 | ------------------------------------------------------------------------------- NBONDS: found 112841 intra-atom interactions NBONDS: found 108589 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =9296.561 grad(E)=39.477 E(BOND)=1784.305 E(ANGL)=2862.502 | | E(DIHE)=518.084 E(IMPR)=757.618 E(VDW )=3374.053 | ------------------------------------------------------------------------------- NBONDS: found 105033 intra-atom interactions NBONDS: found 101334 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =6838.872 grad(E)=35.621 E(BOND)=1426.520 E(ANGL)=2346.122 | | E(DIHE)=509.922 E(IMPR)=590.459 E(VDW )=1965.849 | ------------------------------------------------------------------------------- NBONDS: found 97640 intra-atom interactions NBONDS: found 94200 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =5436.355 grad(E)=31.091 E(BOND)=900.619 E(ANGL)=1934.481 | | E(DIHE)=509.815 E(IMPR)=569.322 E(VDW )=1522.119 | ------------------------------------------------------------------------------- NBONDS: found 92339 intra-atom interactions --------------- cycle= 350 ------ stepsize= 0.0000 ----------------------- | Etotal =4696.295 grad(E)=29.036 E(BOND)=573.887 E(ANGL)=1574.061 | | E(DIHE)=515.223 E(IMPR)=516.544 E(VDW )=1516.579 | ------------------------------------------------------------------------------- NBONDS: found 91412 intra-atom interactions NBONDS: found 90676 intra-atom interactions --------------- cycle= 400 ------ stepsize= 0.0000 ----------------------- | Etotal =4115.205 grad(E)=28.270 E(BOND)=482.410 E(ANGL)=1335.799 | | E(DIHE)=507.665 E(IMPR)=508.457 E(VDW )=1280.875 | ------------------------------------------------------------------------------- NBONDS: found 89754 intra-atom interactions --------------- cycle= 450 ------ stepsize= 0.0000 ----------------------- | Etotal =3742.155 grad(E)=28.042 E(BOND)=407.832 E(ANGL)=1269.308 | | E(DIHE)=497.436 E(IMPR)=442.406 E(VDW )=1125.173 | ------------------------------------------------------------------------------- NBONDS: found 90029 intra-atom interactions --------------- cycle= 500 ------ stepsize= 0.0001 ----------------------- | Etotal =3532.953 grad(E)=27.731 E(BOND)=378.718 E(ANGL)=1183.511 | | E(DIHE)=494.916 E(IMPR)=424.539 E(VDW )=1051.268 | ------------------------------------------------------------------------------- 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)=4462.082 E(kin)=929.130 temperature=300.585 | | Etotal =3532.953 grad(E)=27.731 E(BOND)=378.718 E(ANGL)=1183.511 | | E(DIHE)=494.916 E(IMPR)=424.539 E(VDW )=1051.268 | ------------------------------------------------------------------------------- NBONDS: found 90156 intra-atom interactions NBONDS: found 89942 intra-atom interactions NBONDS: found 89548 intra-atom interactions NBONDS: found 89194 intra-atom interactions NBONDS: found 88882 intra-atom interactions NBONDS: found 88353 intra-atom interactions NBONDS: found 87944 intra-atom interactions NBONDS: found 87275 intra-atom interactions NBONDS: found 86498 intra-atom interactions NBONDS: found 86001 intra-atom interactions NBONDS: found 85505 intra-atom interactions NBONDS: found 84976 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=3828.041 E(kin)=1006.723 temperature=325.687 | | Etotal =2821.318 grad(E)=38.251 E(BOND)=358.151 E(ANGL)=826.703 | | E(DIHE)=450.046 E(IMPR)=352.613 E(VDW )=833.805 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 0.88601 -0.74671 -0.42405 velocity [A/ps] : -0.65385 -0.90364 -1.80931 ang. mom. [amu A/ps] : -44520.35221 84801.55286 -9381.58105 kin. ener. [Kcal/mol] : 40.21246 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= 0.0002 ----------------------- | Etotal =2389.534 grad(E)=25.462 E(BOND)=233.637 E(ANGL)=635.774 | | E(DIHE)=448.419 E(IMPR)=294.872 E(VDW )=776.832 | ------------------------------------------------------------------------------- NBONDS: found 84279 intra-atom interactions --------------- cycle= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =2289.986 grad(E)=24.221 E(BOND)=230.681 E(ANGL)=585.782 | | E(DIHE)=432.658 E(IMPR)=284.996 E(VDW )=755.867 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =2195.530 grad(E)=22.331 E(BOND)=227.418 E(ANGL)=528.952 | | E(DIHE)=422.518 E(IMPR)=259.565 E(VDW )=757.077 | ------------------------------------------------------------------------------- NBONDS: found 83902 intra-atom interactions NBONDS: found 83572 intra-atom interactions --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =2072.417 grad(E)=20.176 E(BOND)=228.373 E(ANGL)=464.681 | | E(DIHE)=421.333 E(IMPR)=211.578 E(VDW )=746.452 | ------------------------------------------------------------------------------- NBONDS: found 83155 intra-atom interactions NBONDS: found 82701 intra-atom interactions --------------- cycle= 250 ------ stepsize= 0.0001 ----------------------- | Etotal =1938.167 grad(E)=15.906 E(BOND)=203.429 E(ANGL)=421.049 | | E(DIHE)=426.980 E(IMPR)=156.559 E(VDW )=730.149 | ------------------------------------------------------------------------------- NBONDS: found 82140 intra-atom interactions --------------- cycle= 300 ------ stepsize= 0.0001 ----------------------- | Etotal =1801.715 grad(E)=12.679 E(BOND)=201.598 E(ANGL)=379.631 | | E(DIHE)=435.679 E(IMPR)=99.940 E(VDW )=684.865 | ------------------------------------------------------------------------------- NBONDS: found 81342 intra-atom interactions NBONDS: found 80598 intra-atom interactions --------------- cycle= 350 ------ stepsize= 0.0001 ----------------------- | Etotal =1677.191 grad(E)=10.024 E(BOND)=158.365 E(ANGL)=329.845 | | E(DIHE)=441.255 E(IMPR)=74.830 E(VDW )=672.897 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0001 ----------------------- | Etotal =1586.963 grad(E)=8.445 E(BOND)=133.724 E(ANGL)=298.788 | | E(DIHE)=433.765 E(IMPR)=57.167 E(VDW )=663.519 | ------------------------------------------------------------------------------- NBONDS: found 79690 intra-atom interactions --------------- cycle= 450 ------ stepsize= 0.0001 ----------------------- | Etotal =1503.907 grad(E)=7.946 E(BOND)=120.928 E(ANGL)=272.230 | | E(DIHE)=425.783 E(IMPR)=53.352 E(VDW )=631.614 | ------------------------------------------------------------------------------- NBONDS: found 78606 intra-atom interactions --------------- cycle= 500 ------ stepsize= 0.0002 ----------------------- | Etotal =1445.631 grad(E)=8.161 E(BOND)=111.191 E(ANGL)=250.212 | | E(DIHE)=423.460 E(IMPR)=44.342 E(VDW )=616.426 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> print thres=0.02 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 1 C | 2 N ) 1.370 1.341 0.029 0.814 1000.000 ( 3 CA | 3 C ) 1.561 1.525 0.036 1.298 1000.000 ( 2 C | 3 N ) 1.360 1.329 0.031 0.967 1000.000 ( 4 N | 4 CA ) 1.495 1.458 0.037 1.355 1000.000 ( 3 C | 4 N ) 1.368 1.329 0.039 1.484 1000.000 ( 6 N | 6 CA ) 1.481 1.458 0.023 0.530 1000.000 ( 6 CA | 6 CB ) 1.556 1.530 0.026 0.681 1000.000 ( 6 CB | 6 CG ) 1.523 1.502 0.021 0.444 1000.000 ( 6 CG | 6 CD1 ) 1.418 1.385 0.033 1.093 1000.000 ( 6 CG | 6 CD2 ) 1.430 1.385 0.045 2.047 1000.000 ( 6 CD1 | 6 CE1 ) 1.415 1.382 0.033 1.103 1000.000 ( 6 CD2 | 6 CE2 ) 1.414 1.382 0.032 1.034 1000.000 ( 6 CE1 | 6 CZ ) 1.413 1.382 0.031 0.946 1000.000 ( 6 CE2 | 6 CZ ) 1.412 1.382 0.030 0.904 1000.000 ( 6 CA | 6 C ) 1.546 1.525 0.021 0.461 1000.000 ( 5 C | 6 N ) 1.354 1.329 0.025 0.627 1000.000 ( 7 N | 7 CA ) 1.489 1.458 0.031 0.972 1000.000 ( 7 CA | 7 C ) 1.548 1.525 0.023 0.532 1000.000 ( 6 C | 7 N ) 1.360 1.329 0.031 0.958 1000.000 ( 7 C | 8 N ) 1.390 1.341 0.049 2.443 1000.000 ( 10 CA | 10 C ) 1.560 1.525 0.035 1.248 1000.000 ( 11 CA | 11 C ) 1.550 1.525 0.025 0.633 1000.000 ( 10 C | 11 N ) 1.403 1.341 0.062 3.863 1000.000 ( 15 N | 15 CA ) 1.485 1.458 0.027 0.716 1000.000 ( 15 CA | 15 CB ) 1.553 1.530 0.023 0.543 1000.000 ( 15 CB | 15 CG ) 1.554 1.530 0.024 0.560 1000.000 ( 19 CB | 19 CG ) 1.552 1.530 0.022 0.475 1000.000 ( 24 CG | 24 CD1 ) 1.421 1.389 0.032 1.013 1000.000 ( 24 CG | 24 CD2 ) 1.423 1.389 0.034 1.138 1000.000 ( 24 CD1 | 24 CE1 ) 1.412 1.382 0.030 0.884 1000.000 ( 24 CD2 | 24 CE2 ) 1.412 1.382 0.030 0.911 1000.000 ( 24 CE1 | 24 CZ ) 1.409 1.379 0.030 0.912 1000.000 ( 24 CE2 | 24 CZ ) 1.411 1.379 0.032 0.996 1000.000 ( 25 N | 25 CA ) 1.479 1.458 0.021 0.446 1000.000 ( 25 CA | 25 CB ) 1.563 1.530 0.033 1.071 1000.000 ( 25 CB | 25 CG ) 1.531 1.502 0.029 0.854 1000.000 ( 25 CG | 25 CD1 ) 1.426 1.385 0.041 1.661 1000.000 ( 25 CG | 25 CD2 ) 1.426 1.385 0.041 1.708 1000.000 ( 25 CD1 | 25 CE1 ) 1.419 1.382 0.037 1.360 1000.000 ( 25 CD2 | 25 CE2 ) 1.410 1.382 0.028 0.774 1000.000 ( 25 CE1 | 25 CZ ) 1.412 1.382 0.030 0.871 1000.000 ( 25 CE2 | 25 CZ ) 1.409 1.382 0.027 0.728 1000.000 ( 24 C | 25 N ) 1.354 1.329 0.025 0.612 1000.000 ( 26 CA | 26 CB ) 1.574 1.540 0.034 1.183 1000.000 ( 27 N | 27 CA ) 1.485 1.458 0.027 0.704 1000.000 ( 29 C | 30 N ) 1.359 1.329 0.030 0.890 1000.000 ( 31 CA | 31 C ) 1.548 1.525 0.023 0.523 1000.000 ( 32 CA | 32 C ) 1.550 1.525 0.025 0.637 1000.000 ( 31 C | 32 N ) 1.349 1.329 0.020 0.411 1000.000 ( 33 N | 33 CA ) 1.506 1.458 0.048 2.326 1000.000 ( 33 CA | 33 CB ) 1.566 1.540 0.026 0.685 1000.000 ( 32 C | 33 N ) 1.365 1.329 0.036 1.293 1000.000 ( 33 C | 34 N ) 1.354 1.329 0.025 0.619 1000.000 ( 35 N | 35 CA ) 1.480 1.458 0.022 0.498 1000.000 ( 35 CG | 35 CD1 ) 1.416 1.385 0.031 0.981 1000.000 ( 35 CG | 35 CD2 ) 1.417 1.385 0.032 1.002 1000.000 ( 35 CD1 | 35 CE1 ) 1.414 1.382 0.032 1.025 1000.000 ( 35 CD2 | 35 CE2 ) 1.414 1.382 0.032 1.035 1000.000 ( 35 CE1 | 35 CZ ) 1.412 1.382 0.030 0.924 1000.000 ( 35 CE2 | 35 CZ ) 1.414 1.382 0.032 1.016 1000.000 ( 37 C | 37 CA ) 1.545 1.525 0.020 0.405 1000.000 ( 37 C | 38 N ) 1.353 1.329 0.024 0.585 1000.000 ( 46 N | 46 CA ) 1.483 1.458 0.025 0.641 1000.000 ( 47 N | 47 CA ) 1.491 1.458 0.033 1.107 1000.000 ( 47 CA | 47 C ) 1.554 1.525 0.029 0.851 1000.000 ( 46 C | 47 N ) 1.371 1.329 0.042 1.740 1000.000 ( 48 N | 48 CA ) 1.494 1.458 0.036 1.297 1000.000 ( 47 C | 48 N ) 1.352 1.329 0.023 0.544 1000.000 ( 49 CA | 49 CB ) 1.562 1.540 0.022 0.504 1000.000 ( 50 C | 51 N ) 1.374 1.341 0.033 1.094 1000.000 ( 52 CG | 52 CD1 ) 1.421 1.389 0.032 1.029 1000.000 ( 52 CG | 52 CD2 ) 1.420 1.389 0.031 0.943 1000.000 ( 52 CD1 | 52 CE1 ) 1.414 1.382 0.032 1.016 1000.000 ( 52 CD2 | 52 CE2 ) 1.414 1.382 0.032 1.054 1000.000 ( 52 CE1 | 52 CZ ) 1.410 1.379 0.031 0.939 1000.000 ( 52 CE2 | 52 CZ ) 1.411 1.379 0.032 1.024 1000.000 ( 66 CG | 66 CD1 ) 1.423 1.389 0.034 1.180 1000.000 ( 66 CG | 66 CD2 ) 1.418 1.389 0.029 0.870 1000.000 ( 66 CD1 | 66 CE1 ) 1.417 1.382 0.035 1.195 1000.000 ( 66 CD2 | 66 CE2 ) 1.412 1.382 0.030 0.886 1000.000 ( 66 CE1 | 66 CZ ) 1.410 1.379 0.031 0.949 1000.000 ( 66 CE2 | 66 CZ ) 1.410 1.379 0.031 0.979 1000.000 Number of violations greater 0.020: 82 RMS deviation= 0.010 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 CB | 10 CA | 10 C ) 115.423 110.109 5.314 4.301 500.000 ( 11 CA | 11 N | 11 CD ) 106.913 112.123 -5.210 4.135 500.000 ( 10 CA | 10 C | 11 N ) 123.533 116.994 6.539 6.512 500.000 ( 31 N | 31 CA | 31 C ) 104.847 111.140 -6.293 6.032 500.000 ( 47 N | 47 CA | 47 C ) 119.158 111.140 8.018 9.792 500.000 ( 46 CA | 46 C | 47 N ) 121.358 116.200 5.158 4.052 500.000 ( 47 CA | 47 C | 48 N ) 121.837 116.200 5.637 4.840 500.000 Number of violations greater 5.000: 7 RMS deviation= 0.931 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_10_cns.pdb opened. CNSsolve> CNSsolve>stop HEAP: maximum use = 2754596 current use = 0 bytes HEAP: maximum overhead = 4536 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 2754596 bytes Maximum dynamic memory overhead: 4536 bytes Program started at: 20:47:21 on 26-May-05 Program stopped at: 20:47:54 on 26-May-05 CPU time used: 33.3700 seconds ============================================================