XPLOR-NIH version 2.0.6
C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger
N. Tjandra, and G.M. Clore
J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih
User: on: linux/intel at: 23-Mar-05 23:02:28
X-PLOR>remarks Analysis protocol
X-PLOR>
X-PLOR>set message on echo on end
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>{* type of non-bonded parameters *}
X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *}
X-PLOR>{* The water refinement uses the OPLSX parameters *}
X-PLOR>
X-PLOR>evaluate ( $par_nonbonded = "OPLSX" )
EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string)
X-PLOR>
X-PLOR>{* parameter file(s) *}
X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" )
EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string)
X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" )
EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string)
X-PLOR>evaluate ( $par.3 = "" )
EVALUATE: symbol $PAR.3 set to "" (string)
X-PLOR>evaluate ( $par.4 = "" )
EVALUATE: symbol $PAR.4 set to "" (string)
X-PLOR>evaluate ( $par.5 = "" )
EVALUATE: symbol $PAR.5 set to "" (string)
X-PLOR>
X-PLOR>{* solvent topology file *}
X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" )
EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string)
X-PLOR>
X-PLOR>{* structure file(s) *}
X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" )
EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string)
X-PLOR>evaluate ( $struct.2 = "" )
EVALUATE: symbol $STRUCT.2 set to "" (string)
X-PLOR>evaluate ( $struct.3 = "" )
EVALUATE: symbol $STRUCT.3 set to "" (string)
X-PLOR>evaluate ( $struct.4 = "" )
EVALUATE: symbol $STRUCT.4 set to "" (string)
X-PLOR>evaluate ( $struct.5 = "" )
EVALUATE: symbol $STRUCT.5 set to "" (string)
X-PLOR>
X-PLOR>{* input coordinate file(s) *}
X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:1xxx_15.pdb" )
EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:1xxx_15.pdb" (string)
X-PLOR>
X-PLOR>{* output coordinate file(s) *}
X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:analyzed_15.pdb" )
EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:analyzed_15.pdb" (string)
X-PLOR>
X-PLOR>{* input distance restraint file(s) *}
X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" )
EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string)
X-PLOR>
X-PLOR>{* Averaging for NOE restraints *}
X-PLOR>evaluate ( $noe.ave = sum )
Assuming literal string "SUM"
EVALUATE: symbol $NOE.AVE set to "SUM" (string)
X-PLOR>
X-PLOR>{* input dihedral restraint file(s) *}
X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" )
EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string)
X-PLOR>
X-PLOR>{* seed for velocity generation *}
X-PLOR>evaluate ( $seed = 1234123 )
EVALUATE: symbol $SEED set to 0.123412E+07 (real)
X-PLOR>
X-PLOR>{* set number of md steps for the heating stage *}
X-PLOR>evaluate ( $mdsteps.heat = 20 )
EVALUATE: symbol $MDSTEPS.HEAT set to 20.0000 (real)
X-PLOR>
X-PLOR>{* set number of md steps for the hot md stage *}
X-PLOR>evaluate ( $mdsteps.hot = 100 )
EVALUATE: symbol $MDSTEPS.HOT set to 100.000 (real)
X-PLOR>
X-PLOR>{* set number of md steps for the cooling stage *}
X-PLOR>evaluate ( $mdsteps.cool = 20 )
EVALUATE: symbol $MDSTEPS.COOL set to 20.0000 (real)
X-PLOR>
X-PLOR>{* seed for velocity generation *}
X-PLOR>evaluate ( $seed = 1234123 )
EVALUATE: symbol $SEED set to 0.123412E+07 (real)
X-PLOR>
X-PLOR>{* set acceptance criteria *}
X-PLOR>evaluate ( $accept.noe = 0.50 )
EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real)
X-PLOR>evaluate ( $accept.cdih = 5.00 )
EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real)
X-PLOR>evaluate ( $accept.coup = 1.00 )
EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real)
X-PLOR>evaluate ( $accept.sani = 0.00 )
EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real)
X-PLOR>evaluate ( $accept.vean = 5.00 )
EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real)
X-PLOR>
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>structure @$struct.1 end
ASSFIL: file /u/lytle/bc019267/9valid/c108a/input/1xxx.psf opened.
STRUcture>PSF
REMARKS FILENAME="1xxx.psf"
REMARKS file par_zinc.pro version 0.4 date 19-mar-97
REMARKS Geometric energy function parameters for zinc finger (also finger2)
REMARKS Author: Jurgen F. Doreleijers, RUU
REMARKS rev 0.2 angles CRH NR ZN 120 -> 126
REMARKS rev 0.3 NONBonded ZN
REMARKS rev 0.4 included parameters for ND1 coordination
REMARKS rev 0.5 changed angle ( CH2E SH1E ZN ) to 100 degree and
REMARKS introduced variables for the force constants.
REMARKS rev 1.0 changed angle ( CH2E SH1E ZN ) to 105 degree unlike
REMARKS Neuhaus et al., J Mol Biol 228 (2): 637-651 but like
REMARKS Clarke and Yuan, Proteins 23 (2): 256-263.
REMARKS rev 2.0 changed angles according to Omichinski et al., Biochem. 29
REMARKS (40):9324-9334. (B. Lytle)
REMARKS DATE:23-Mar-05 23:03:00 created by user:
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1042(MAXA= 36000) NBOND= 1057(MAXB= 36000)
NTHETA= 1909(MAXT= 36000) NGRP= 70(MAXGRP= 36000)
NPHI= 1607(MAXP= 60000) NIMPHI= 563(MAXIMP= 24000)
NDON= 127(MAXPAD= 10000) NACC= 102(MAXPAD= 10000)
NNB= 258(MAXNB= 30000)
STRUcture> end
X-PLOR>topology @$solvent_topology end
ASSFIL: file /u/lytle/waterrefine/toppar/topallhdg5.3.sol opened.
RTFRDR>remarks TOPH19.SOL
RTFRDR>remarks ==========
RTFRDR>remarks topology file for solvent molecules
RTFRDR>remarks water models available: TIP3P model
RTFRDR>
RTFRDR>set echo=false end
RTFRDR> end
X-PLOR>parameter @$par.1 @$par.2 end
ASSFIL: file /u/lytle/waterrefine/toppar/parallhdg5.3.pro opened.
PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations
PARRDR>! and standard topology.
PARRDR>
PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01
PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00
PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01
PARRDR>remark Geometric energy function parameters for distance geometry and
PARRDR>remark simulated annealing.
PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg
PARRDR>remark Modifications: Mark A. Williams, UCL London
PARRDR>
PARRDR>set echo off message off end
PARRDR> end
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>parameter
PARRDR> nbonds
NBDSET> nbxmod=5 atom cdiel shift
NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25
NBDSET> wmin=0.5
NBDSET> tolerance 0.5
NBDSET> end
PARRDR>end
X-PLOR>
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*========================= READ THE COORDINATES ===========================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>coor @@$pdb.in.file.1
COOR>REMARK FILENAME="1xxx_15_cns.pdb"
COOR>REMARK coordinates built for more than 100 hundred atoms
COOR>REMARK DATE:23-Mar-05 23:04:01 created by user: lytle
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA ASP 1 1.471 0.461 -2.012 1.00 0.00
COOR>ATOM 2 CB ASP 1 3.392 0.760 -1.095 1.00 0.00
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>noe reset
NOE> nrestraints = 10000
NOE: allocating space for 10000 restraints.
NOE> ceiling = 100
NOE>
NOE> @$noe.file.1
NOE>! Converted from 1xxx.noe (AQUA version 3.2)
NOE>
NOE>assign (resid 26 and name HA ) (resid 26 and name HB ) 0.000 0.000 2.860
NOE>assign (resid 39 and name HA ) (resid 39 and name HB1 ) 0.000 0.000 2.990
NOE>assign (resid 39 and name HA ) (resid 39 and name HB2 ) 0.000 0.000 2.990
NOE>assign (resid 49 and name HA ) (resid 49 and name HB ) 0.000 0.000 2.960
NOE>assign (resid 29 and name HA ) (resid 29 and name HB ) 0.000 0.000 2.860
NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.650
NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.920
NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.980
NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.980
NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.640
NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 3.640
NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.670
NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.890
NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.520
NOE>assign (resid 28 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 3.610
NOE>assign (resid 28 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 3.610
NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.520
NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.890
NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.640
NOE>assign (resid 41 and name HA ) (resid 44 and name HB1 ) 0.000 0.000 3.920
NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 3.580
NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.330
NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 3.580
NOE>assign (resid 15 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 4.070
NOE>assign (resid 10 and name HN ) (resid 10 and name HB1 ) 0.000 0.000 3.580
NOE>assign (resid 10 and name HB1 ) (resid 14 and name HN ) 0.000 0.000 4.450
NOE>assign (resid 10 and name HB2 ) (resid 14 and name HN ) 0.000 0.000 4.450
NOE>assign (resid 44 and name HA ) (resid 47 and name HB2 ) 0.000 0.000 3.790
NOE>assign (resid 47 and name HA ) (resid 47 and name HB2 ) 0.000 0.000 2.800
NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.270
NOE>assign (resid 10 and name HB2 ) (resid 14 and name HA2 ) 0.000 0.000 5.920
NOE>assign (resid 10 and name HB1 ) (resid 14 and name HA2 ) 0.000 0.000 5.920
NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.210
NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 3.640
NOE>assign (resid 3 and name HA ) (resid 3 and name HB2 ) 0.000 0.000 2.930
NOE>assign (resid 3 and name HA ) (resid 3 and name HB1 ) 0.000 0.000 2.930
NOE>assign (resid 3 and name HN ) (resid 3 and name HB1 ) 0.000 0.000 3.170
NOE>assign (resid 27 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.760
NOE>assign (resid 39 and name HB1 ) (resid 40 and name HN ) 0.000 0.000 3.760
NOE>assign (resid 39 and name HN ) (resid 39 and name HB2 ) 0.000 0.000 3.300
NOE>assign (resid 49 and name HB ) (resid 50 and name HN ) 0.000 0.000 3.480
NOE>assign (resid 33 and name HA ) (resid 33 and name HB ) 0.000 0.000 2.830
NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.260
NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.260
NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.610
NOE>assign (resid 28 and name HA ) (resid 32 and name HN ) 0.000 0.000 3.860
NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.450
NOE>assign (resid 21 and name HB3 ) (resid 22 and name HN ) 0.000 0.000 4.140
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name HN ) (resid 21 and name HB3 ) 0.000 0.000 3.520
%NOE-ERR: problem at 48 -999.000 -999.000 -999.000 -999.000
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.520
%NOE-ERR: problem at 49 -999.000 -999.000 -999.000 -999.000
NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 4.140
NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.330
NOE>assign (resid 29 and name HB ) (resid 30 and name HN ) 0.000 0.000 3.140
NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.520
NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.140
NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.920
NOE>assign (resid 33 and name HN ) (resid 33 and name HB ) 0.000 0.000 2.960
NOE>assign (resid 44 and name HA ) (resid 47 and name HB1 ) 0.000 0.000 3.790
NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 3.520
NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 3.520
NOE>assign (resid 18 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.540
NOE>assign (resid 18 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.540
NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.270
NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.270
NOE>assign (resid 24 and name HN ) (resid 24 and name HB2 ) 0.000 0.000 3.330
NOE>assign (resid 38 and name HN ) (resid 38 and name HB1 ) 0.000 0.000 3.860
NOE>assign (resid 38 and name HN ) (resid 38 and name HB2 ) 0.000 0.000 3.860
NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.650
NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.520
NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.420
NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 3.890
NOE>assign (resid 21 and name HB3 ) (resid 23 and name HN ) 0.000 0.000 4.350
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.350
%NOE-ERR: problem at 72 -999.000 -999.000 -999.000 -999.000
NOE>assign (resid 47 and name HA ) (resid 47 and name HB1 ) 0.000 0.000 2.800
NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.400
NOE>assign (resid 2 and name HB2 ) (resid 3 and name HN ) 0.000 0.000 3.640
NOE>assign (resid 10 and name HB1 ) (resid 14 and name HA1 ) 0.000 0.000 5.920
NOE>assign (resid 66 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 3.300
NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.330
NOE>assign (resid 40 and name HB1 ) (resid 41 and name HN ) 0.000 0.000 3.670
NOE>assign (resid 12 and name HA1 ) (resid 26 and name HA ) 0.000 0.000 3.330
NOE>assign (resid 40 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.140
NOE>assign (resid 42 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.670
NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 2.740
NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.860
NOE>assign (resid 66 and name HB1 ) (resid 67 and name HN ) 0.000 0.000 4.100
NOE>assign (resid 67 and name HN ) (resid 67 and name HB ) 0.000 0.000 3.140
NOE>assign (resid 30 and name HA ) (resid 33 and name HB ) 0.000 0.000 3.050
NOE>assign (resid 12 and name HA2 ) (resid 26 and name HA ) 0.000 0.000 3.330
NOE>assign (resid 40 and name HA ) (resid 43 and name HB1 ) 0.000 0.000 3.420
NOE>assign (resid 40 and name HA ) (resid 43 and name HB2 ) 0.000 0.000 3.420
NOE>assign (resid 41 and name HA ) (resid 44 and name HB2 ) 0.000 0.000 3.920
NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.520
NOE>assign (resid 19 and name HA ) (resid 22 and name HA ) 0.000 0.000 3.330
NOE>assign (resid 41 and name HA ) (resid 41 and name HG1 ) 0.000 0.000 3.550
NOE>assign (resid 46 and name HA ) (resid 46 and name HG1 ) 0.000 0.000 3.700
NOE>assign (resid 44 and name HA ) (resid 44 and name HG ) 0.000 0.000 4.170
NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD1 ) 0.000 0.000 3.890
NOE>assign (resid 19 and name HB2 ) (resid 19 and name HG ) 0.000 0.000 2.830
NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 3.980
NOE>assign (resid 19 and name HA ) (resid 19 and name HG ) 0.000 0.000 3.640
NOE>assign (resid 15 and name HA ) (resid 15 and name HG ) 0.000 0.000 3.920
NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.070
NOE>assign (resid 32 and name HA ) (resid 32 and name HG2 ) 0.000 0.000 3.890
NOE>assign (resid 41 and name HA ) (resid 41 and name HG2 ) 0.000 0.000 3.550
NOE>assign (resid 32 and name HA ) (resid 32 and name HG1 ) 0.000 0.000 3.890
NOE>assign (resid 42 and name HA ) (resid 42 and name HG2 ) 0.000 0.000 3.920
NOE>assign (resid 45 and name HA ) (resid 45 and name HG2 ) 0.000 0.000 4.100
NOE>assign (resid 19 and name HB1 ) (resid 19 and name HG ) 0.000 0.000 2.830
NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD1 ) 0.000 0.000 3.890
NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD2 ) 0.000 0.000 3.890
NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD2 ) 0.000 0.000 3.890
NOE>assign (resid 43 and name HA ) (resid 43 and name HD1 ) 0.000 0.000 3.670
NOE>assign (resid 35 and name HA ) (resid 40 and name HB1 ) 0.000 0.000 5.500
NOE>assign (resid 21 and name HB2 ) (resid 23 and name HB2 ) 0.000 0.000 5.310
NOE>assign (resid 23 and name HB1 ) (resid 25 and name HE# ) 0.000 0.000 6.230
NOE>assign (resid 26 and name HG11 ) (resid 30 and name HB1 ) 0.000 0.000 7.030
NOE>assign (resid 26 and name HG11 ) (resid 30 and name HD22 ) 0.000 0.000 5.500
NOE>assign (resid 26 and name HN ) (resid 26 and name HG11 ) 0.000 0.000 3.890
NOE>assign (resid 26 and name HG12 ) (resid 27 and name HN ) 0.000 0.000 5.340
NOE>assign (resid 26 and name HG12 ) (resid 30 and name HD21 ) 0.000 0.000 5.500
NOE>assign (resid 26 and name HG11 ) (resid 30 and name HD21 ) 0.000 0.000 5.500
NOE>assign (resid 26 and name HG11 ) (resid 27 and name HN ) 0.000 0.000 5.340
NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 3.980
NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.230
NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.230
NOE>assign (resid 19 and name HN ) (resid 19 and name HG ) 0.000 0.000 4.200
NOE>assign (resid 10 and name HB1 ) (resid 11 and name HD1 ) 0.000 0.000 4.600
NOE>assign (resid 7 and name HB2 ) (resid 10 and name HB1 ) 0.000 0.000 5.500
NOE>assign (resid 10 and name HB2 ) (resid 11 and name HD1 ) 0.000 0.000 4.600
NOE>assign (resid 7 and name HB2 ) (resid 10 and name HB2 ) 0.000 0.000 5.500
NOE>assign (resid 7 and name HB1 ) (resid 10 and name HB1 ) 0.000 0.000 5.500
NOE>assign (resid 7 and name HB1 ) (resid 10 and name HB2 ) 0.000 0.000 5.500
NOE>assign (resid 7 and name HB2 ) (resid 8 and name HD2 ) 0.000 0.000 7.250
NOE>assign (resid 7 and name HB1 ) (resid 8 and name HD2 ) 0.000 0.000 7.250
NOE>assign (resid 1 and name HB2 ) (resid 2 and name HD1 ) 0.000 0.000 6.410
NOE>assign (resid 1 and name HB1 ) (resid 2 and name HD1 ) 0.000 0.000 6.410
NOE>assign (resid 11 and name HG1 ) (resid 24 and name HB2 ) 0.000 0.000 6.350
NOE>assign (resid 11 and name HB2 ) (resid 24 and name HB1 ) 0.000 0.000 5.500
NOE>assign (resid 11 and name HG1 ) (resid 24 and name HB1 ) 0.000 0.000 6.350
NOE>assign (resid 11 and name HB1 ) (resid 24 and name HB1 ) 0.000 0.000 5.500
NOE>assign (resid 11 and name HB1 ) (resid 24 and name HB2 ) 0.000 0.000 5.500
NOE>assign (resid 11 and name HD1 ) (resid 24 and name HB1 ) 0.000 0.000 7.250
NOE>assign (resid 21 and name HB2 ) (resid 34 and name HE1 ) 0.000 0.000 3.730
NOE>assign (resid 39 and name HB1 ) (resid 42 and name HB1 ) 0.000 0.000 6.570
NOE>assign (resid 39 and name HB2 ) (resid 42 and name HB1 ) 0.000 0.000 6.570
NOE>assign (resid 17 and name HB1 ) (resid 24 and name HD# ) 0.000 0.000 5.840
NOE>assign (resid 17 and name HB2 ) (resid 24 and name HD# ) 0.000 0.000 5.840
NOE>assign (resid 17 and name HD1 ) (resid 24 and name HE# ) 0.000 0.000 5.740
NOE>assign (resid 16 and name HB1 ) (resid 31 and name HG ) 0.000 0.000 4.380
NOE>assign (resid 16 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.730
NOE>assign (resid 31 and name HG ) (resid 32 and name HN ) 0.000 0.000 4.350
NOE>assign (resid 17 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.860
NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 4.880
NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.040
NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.350
NOE>assign (resid 41 and name HG1 ) (resid 42 and name HN ) 0.000 0.000 5.500
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%NOESET-ERR: error in selection - no atoms spec.
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%NOESET-ERR: error in selection - no atoms spec.
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%NOE-ERR: problem at 417 -999.000 -999.000 -999.000 -999.000
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NOE>assign (resid 23 and name HN ) (resid 23 and name HG2 ) 0.000 0.000 5.310
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NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 4.690
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NOE>assign (resid 18 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620
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NOE>assign (resid 18 and name HN ) (resid 25 and name HD# ) 0.000 0.000 7.620
NOE>assign (resid 43 and name HN ) (resid 43 and name HD1 ) 0.000 0.000 5.500
NOE>assign (resid 10 and name HN ) (resid 11 and name HD2 ) 0.000 0.000 5.500
NOE>assign (resid 42 and name HN ) (resid 42 and name HG1 ) 0.000 0.000 5.070
NOE>assign (resid 42 and name HN ) (resid 42 and name HG2 ) 0.000 0.000 5.070
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NOE>assign (resid 8 and name HG2 ) (resid 9 and name HN ) 0.000 0.000 4.850
NOE>assign (resid 8 and name HD1 ) (resid 9 and name HN ) 0.000 0.000 5.500
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NOE>assign (resid 14 and name HN ) (resid 24 and name HE# ) 0.000 0.000 7.630
NOE>assign (resid 25 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.620
NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 7.620
NOE>assign (resid 32 and name HG1 ) (resid 33 and name HN ) 0.000 0.000 5.500
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NOE>assign (resid 29 and name HB ) (resid 30 and name HD22 ) 0.000 0.000 5.500
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NOE>assign (resid 17 and name HN ) (resid 24 and name HE# ) 0.000 0.000 7.630
NOE>assign (resid 57 and name HB# ) (resid 59 and name HN ) 0.000 0.000 6.530
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NOE>assign (resid 31 and name HD2# ) (resid 32 and name HN ) 0.000 0.000 6.530
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NOE>assign (resid 15 and name HN ) (resid 15 and name HD1# ) 0.000 0.000 5.780
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NOE>assign (resid 31 and name HN ) (resid 31 and name HD1# ) 0.000 0.000 5.320
NOE>assign (resid 10 and name HN ) (resid 10 and name HD1# ) 0.000 0.000 5.690
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NOE>assign (resid 7 and name HN ) (resid 15 and name HD1# ) 0.000 0.000 6.530
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%NOESET-ERR: error in selection - no atoms spec.
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%NOE-ERR: problem at 483 -999.000 -999.000 -999.000 -999.000
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NOE>assign (resid 25 and name HD# ) (resid 30 and name HN ) 0.000 0.000 6.130
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NOE>assign (resid 18 and name HA ) (resid 35 and name HE# ) 0.000 0.000 6.570
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NOE>assign (resid 18 and name HB2 ) (resid 25 and name HZ ) 0.000 0.000 4.100
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NOE>assign (resid 17 and name HB1 ) (resid 24 and name HE# ) 0.000 0.000 6.270
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%NOESET-ERR: error in selection - no atoms spec.
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%NOE-ERR: problem at 533 -999.000 -999.000 -999.000 -999.000
%NOESET-ERR: error in selection - no atoms spec.
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%NOE-ERR: problem at 534 -999.000 -999.000 -999.000 -999.000
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name ZN ) (resid 40 and name NE2 ) 0.000 0.000 2.000
%NOE-ERR: problem at 535 -999.000 -999.000 -999.000 -999.000
%NOESET-ERR: error in selection - no atoms spec.
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%NOE-ERR: problem at 536 -999.000 -999.000 -999.000 -999.000
NOE>assign (resid 1 and name HB# ) (resid 2 and name HD# ) 0.000 0.000 5.470
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NOE>assign (resid 1 and name HB1 ) (resid 2 and name HD2 ) 0.000 0.000 6.410
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NOE>assign (resid 6 and name HB# ) (resid 15 and name HD1# ) 0.000 0.000 6.420
NOE>assign (resid 6 and name HB# ) (resid 15 and name HD2# ) 0.000 0.000 6.140
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NOE>assign (resid 7 and name HA ) (resid 8 and name HD# ) 0.000 0.000 2.530
NOE>assign (resid 7 and name HB# ) (resid 8 and name HD# ) 0.000 0.000 6.320
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NOE>assign (resid 7 and name HB1 ) (resid 8 and name HD1 ) 0.000 0.000 7.250
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NOE>assign (resid 7 and name HB# ) (resid 10 and name HB# ) 0.000 0.000 5.060
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NOE>assign (resid 10 and name HN ) (resid 10 and name HB# ) 0.000 0.000 3.290
NOE>assign (resid 10 and name HN ) (resid 11 and name HD# ) 0.000 0.000 5.140
NOE>assign (resid 10 and name HA ) (resid 11 and name HD# ) 0.000 0.000 3.490
NOE>assign (resid 10 and name HA ) (resid 24 and name HB# ) 0.000 0.000 6.100
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NOE>assign (resid 10 and name HB# ) (resid 11 and name HD# ) 0.000 0.000 4.120
NOE>assign (resid 10 and name HB# ) (resid 14 and name HN ) 0.000 0.000 4.190
NOE>assign (resid 10 and name HB# ) (resid 14 and name HA# ) 0.000 0.000 4.500
NOE>assign (resid 10 and name HB2 ) (resid 14 and name HA1 ) 0.000 0.000 5.920
NOE>assign (resid 10 and name HB# ) (resid 24 and name HD# ) 0.000 0.000 6.280
NOE>assign (resid 10 and name HD1# ) (resid 11 and name HD# ) 0.000 0.000 4.600
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NOE>assign (resid 10 and name HD2# ) (resid 14 and name HA# ) 0.000 0.000 5.170
NOE>assign (resid 11 and name HA ) (resid 12 and name HA# ) 0.000 0.000 4.640
NOE>assign (resid 11 and name HB# ) (resid 12 and name HN ) 0.000 0.000 4.400
NOE>assign (resid 11 and name HB# ) (resid 24 and name HB# ) 0.000 0.000 5.190
NOE>assign (resid 11 and name HB# ) (resid 26 and name HG2# ) 0.000 0.000 5.900
NOE>assign (resid 11 and name HG# ) (resid 24 and name HB# ) 0.000 0.000 5.350
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NOE>assign (resid 11 and name HG2 ) (resid 24 and name HB1 ) 0.000 0.000 6.350
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NOE>assign (resid 11 and name HD2 ) (resid 24 and name HB1 ) 0.000 0.000 7.250
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NOE>assign (resid 14 and name HA# ) (resid 24 and name HD# ) 0.000 0.000 5.710
NOE>assign (resid 14 and name HA# ) (resid 24 and name HE# ) 0.000 0.000 5.830
NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.690
NOE>assign (resid 16 and name HN ) (resid 25 and name HB# ) 0.000 0.000 6.380
NOE>assign (resid 16 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.120
NOE>assign (resid 16 and name HB# ) (resid 31 and name HB# ) 0.000 0.000 5.930
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NOE>assign (resid 16 and name HB1 ) (resid 31 and name HB1 ) 0.000 0.000 7.060
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NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.340
NOE>assign (resid 17 and name HB# ) (resid 24 and name HD# ) 0.000 0.000 5.710
NOE>assign (resid 17 and name HB# ) (resid 24 and name HE# ) 0.000 0.000 6.020
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NOE>assign (resid 17 and name HD1 ) (resid 19 and name HD1# ) 0.000 0.000 8.210
NOE>assign (resid 17 and name HD# ) (resid 24 and name HE# ) 0.000 0.000 5.580
NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.140
NOE>assign (resid 18 and name HB# ) (resid 21 and name HN ) 0.000 0.000 4.190
NOE>assign (resid 18 and name HB# ) (resid 21 and name QB ) 0.000 0.000 4.730
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 18 and name HB1 ) (resid 21 and name HB2 ) 0.000 0.000 5.790
%NOE-ERR: problem at 612 -999.000 -999.000 -999.000 -999.000
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%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 18 and name HB# ) (resid 22 and name HN ) 0.000 0.000 5.110
%NOE-ERR: problem at 614 -999.000 -999.000 -999.000 -999.000
NOE>assign (resid 18 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.230
NOE>assign (resid 18 and name HB# ) (resid 25 and name HE# ) 0.000 0.000 5.540
NOE>assign (resid 18 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 3.930
NOE>assign (resid 18 and name HB# ) (resid 31 and name HG ) 0.000 0.000 5.150
NOE>assign (resid 18 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 5.310
NOE>assign (resid 18 and name HB# ) (resid 34 and name HD2 ) 0.000 0.000 3.120
NOE>assign (resid 18 and name HB# ) (resid 35 and name HD# ) 0.000 0.000 7.420
NOE>assign (resid 18 and name HB# ) (resid 35 and name HE# ) 0.000 0.000 6.970
NOE>assign (resid 19 and name HN ) (resid 19 and name HD# ) 0.000 0.000 8.100
NOE>assign (resid 19 and name HA ) (resid 19 and name HB# ) 0.000 0.000 2.700
NOE>assign (resid 19 and name HA ) (resid 19 and name HD# ) 0.000 0.000 3.880
NOE>assign (resid 19 and name HD# ) (resid 20 and name HN ) 0.000 0.000 8.100
NOE>assign (resid 19 and name HD# ) (resid 22 and name HN ) 0.000 0.000 8.000
NOE>assign (resid 21 and name HN ) (resid 21 and name QB ) 0.000 0.000 3.310
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name QB ) (resid 22 and name HN ) 0.000 0.000 3.980
%NOE-ERR: problem at 629 -999.000 -999.000 -999.000 -999.000
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name QB ) (resid 23 and name HN ) 0.000 0.000 4.060
%NOE-ERR: problem at 630 -999.000 -999.000 -999.000 -999.000
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name QB ) (resid 23 and name HB# ) 0.000 0.000 4.440
%NOE-ERR: problem at 631 -999.000 -999.000 -999.000 -999.000
%NOESET-ERR: error in selection - no atoms spec.
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%NOE-ERR: problem at 632 -999.000 -999.000 -999.000 -999.000
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name HB2 ) (resid 23 and name HG1 ) 0.000 0.000 6.600
%NOE-ERR: problem at 633 -999.000 -999.000 -999.000 -999.000
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%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 21 and name QB ) (resid 34 and name HE1 ) 0.000 0.000 3.530
%NOE-ERR: problem at 635 -999.000 -999.000 -999.000 -999.000
%NOESET-ERR: error in selection - no atoms spec.
NOE>assign (resid 23 and name HN ) (resid 23 and name HB# ) 0.000 0.000 3.810
%NOE-ERR: problem at 636 -999.000 -999.000 -999.000 -999.000
NOE>assign (resid 23 and name HN ) (resid 23 and name HG# ) 0.000 0.000 4.770
NOE>assign (resid 23 and name HN ) (resid 23 and name HD# ) 0.000 0.000 5.540
NOE>assign (resid 23 and name HA ) (resid 23 and name HD# ) 0.000 0.000 5.790
NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 3.510
NOE>assign (resid 23 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 5.200
NOE>assign (resid 23 and name HG# ) (resid 24 and name HN ) 0.000 0.000 4.460
NOE>assign (resid 23 and name HD# ) (resid 24 and name HN ) 0.000 0.000 4.980
NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 3.590
NOE>assign (resid 25 and name HA ) (resid 26 and name HG1# ) 0.000 0.000 6.380
NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.630
NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.800
NOE>assign (resid 25 and name HB# ) (resid 31 and name HN ) 0.000 0.000 6.380
NOE>assign (resid 25 and name HB# ) (resid 31 and name HG ) 0.000 0.000 6.380
NOE>assign (resid 25 and name HB# ) (resid 31 and name HD1# ) 0.000 0.000 5.400
NOE>assign (resid 25 and name HD# ) (resid 31 and name HB# ) 0.000 0.000 6.360
NOE>assign (resid 25 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 6.850
NOE>assign (resid 26 and name HN ) (resid 30 and name HB# ) 0.000 0.000 5.330
NOE>assign (resid 26 and name HG2# ) (resid 30 and name HB# ) 0.000 0.000 5.950
NOE>assign (resid 26 and name HG2# ) (resid 30 and name HD2# ) 0.000 0.000 5.440
NOE>assign (resid 26 and name HG1# ) (resid 27 and name HN ) 0.000 0.000 4.800
NOE>assign (resid 26 and name HG1# ) (resid 27 and name HB# ) 0.000 0.000 6.630
NOE>assign (resid 26 and name HG1# ) (resid 30 and name HB# ) 0.000 0.000 5.910
NOE>assign (resid 26 and name HG12 ) (resid 30 and name HB2 ) 0.000 0.000 7.030
NOE>assign (resid 26 and name HG11 ) (resid 30 and name HB2 ) 0.000 0.000 7.030
NOE>assign (resid 26 and name HG1# ) (resid 30 and name HD2# ) 0.000 0.000 5.150
NOE>assign (resid 26 and name HD1# ) (resid 27 and name HB# ) 0.000 0.000 6.600
NOE>assign (resid 26 and name HD1# ) (resid 30 and name HD2# ) 0.000 0.000 5.330
NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.740
NOE>assign (resid 27 and name HN ) (resid 30 and name HB# ) 0.000 0.000 3.500
NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.020
NOE>assign (resid 27 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.150
NOE>assign (resid 27 and name HB# ) (resid 29 and name HB ) 0.000 0.000 4.980
NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.270
NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.040
NOE>assign (resid 29 and name HA ) (resid 32 and name HB# ) 0.000 0.000 3.870
NOE>assign (resid 30 and name HN ) (resid 30 and name HD2# ) 0.000 0.000 4.320
NOE>assign (resid 30 and name HB# ) (resid 31 and name HN ) 0.000 0.000 3.550
NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.170
NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.310
NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 3.280
NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.710
NOE>assign (resid 32 and name HN ) (resid 32 and name HB# ) 0.000 0.000 3.500
NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 4.400
NOE>assign (resid 32 and name HN ) (resid 32 and name HD# ) 0.000 0.000 6.380
NOE>assign (resid 32 and name HA ) (resid 32 and name HG# ) 0.000 0.000 3.510
NOE>assign (resid 32 and name HA ) (resid 32 and name HD# ) 0.000 0.000 4.580
NOE>assign (resid 32 and name HA ) (resid 32 and name HE# ) 0.000 0.000 6.260
NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 4.210
NOE>assign (resid 32 and name HB# ) (resid 32 and name HG# ) 0.000 0.000 2.480
NOE>assign (resid 32 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 3.620
NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.360
NOE>assign (resid 32 and name HB# ) (resid 34 and name HN ) 0.000 0.000 5.050
NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 4.980
NOE>assign (resid 33 and name HA ) (resid 36 and name HG# ) 0.000 0.000 4.140
NOE>assign (resid 33 and name HA ) (resid 36 and name HD# ) 0.000 0.000 4.980
NOE>assign (resid 34 and name HB# ) (resid 34 and name HD2 ) 0.000 0.000 3.480
NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 5.300
NOE>assign (resid 34 and name HE1 ) (resid 40 and name HB# ) 0.000 0.000 4.300
NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.560
NOE>assign (resid 35 and name HA ) (resid 40 and name HB# ) 0.000 0.000 5.020
NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 4.490
NOE>assign (resid 35 and name HB# ) (resid 40 and name HD2 ) 0.000 0.000 3.620
NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.270
NOE>assign (resid 36 and name HN ) (resid 36 and name HD# ) 0.000 0.000 6.260
NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.790
NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 3.910
NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.720
NOE>assign (resid 37 and name HB# ) (resid 40 and name HN ) 0.000 0.000 5.110
NOE>assign (resid 38 and name HN ) (resid 38 and name HB# ) 0.000 0.000 3.690
NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 6.290
NOE>assign (resid 38 and name HA ) (resid 38 and name HB# ) 0.000 0.000 2.400
NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.720
NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.360
NOE>assign (resid 38 and name HA ) (resid 41 and name HB# ) 0.000 0.000 3.590
NOE>assign (resid 38 and name HA ) (resid 41 and name HD# ) 0.000 0.000 5.700
NOE>assign (resid 38 and name HB# ) (resid 38 and name HD# ) 0.000 0.000 3.620
NOE>assign (resid 38 and name HB# ) (resid 39 and name HN ) 0.000 0.000 4.090
NOE>assign (resid 39 and name HN ) (resid 39 and name HB# ) 0.000 0.000 3.080
NOE>assign (resid 39 and name HA ) (resid 42 and name HB# ) 0.000 0.000 3.810
NOE>assign (resid 39 and name HA ) (resid 42 and name HD# ) 0.000 0.000 4.830
NOE>assign (resid 39 and name HB# ) (resid 42 and name HB# ) 0.000 0.000 5.530
NOE>assign (resid 39 and name HB2 ) (resid 42 and name HB2 ) 0.000 0.000 6.570
NOE>assign (resid 39 and name HB1 ) (resid 42 and name HB2 ) 0.000 0.000 6.570
NOE>assign (resid 40 and name HN ) (resid 40 and name HB# ) 0.000 0.000 3.150
NOE>assign (resid 40 and name HA ) (resid 43 and name HB# ) 0.000 0.000 3.050
NOE>assign (resid 40 and name HB# ) (resid 40 and name HD2 ) 0.000 0.000 3.580
NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.490
NOE>assign (resid 40 and name HD2 ) (resid 41 and name HG# ) 0.000 0.000 3.380
NOE>assign (resid 40 and name HD2 ) (resid 44 and name HD# ) 0.000 0.000 4.360
NOE>assign (resid 40 and name HE1 ) (resid 44 and name HD# ) 0.000 0.000 4.240
NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 4.110
NOE>assign (resid 41 and name HN ) (resid 41 and name HD# ) 0.000 0.000 5.420
NOE>assign (resid 41 and name HA ) (resid 41 and name HD# ) 0.000 0.000 5.600
NOE>assign (resid 41 and name HA ) (resid 44 and name HB# ) 0.000 0.000 3.680
NOE>assign (resid 41 and name HA ) (resid 44 and name HD# ) 0.000 0.000 6.520
NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.080
NOE>assign (resid 41 and name HE# ) (resid 42 and name HN ) 0.000 0.000 5.260
NOE>assign (resid 42 and name HN ) (resid 42 and name HB# ) 0.000 0.000 3.400
NOE>assign (resid 42 and name HN ) (resid 42 and name HG# ) 0.000 0.000 4.730
NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 5.510
NOE>assign (resid 42 and name HA ) (resid 42 and name HB# ) 0.000 0.000 2.650
NOE>assign (resid 42 and name HA ) (resid 42 and name HG# ) 0.000 0.000 3.720
NOE>assign (resid 42 and name HA ) (resid 42 and name HD# ) 0.000 0.000 4.490
NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 5.760
NOE>assign (resid 42 and name HG# ) (resid 44 and name HN ) 0.000 0.000 4.670
NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.130
NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.570
NOE>assign (resid 43 and name HA ) (resid 43 and name HB# ) 0.000 0.000 2.640
NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.600
NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.450
NOE>assign (resid 43 and name HG# ) (resid 47 and name HD# ) 0.000 0.000 8.140
NOE>assign (resid 43 and name HD# ) (resid 47 and name HD# ) 0.000 0.000 7.260
NOE>assign (resid 43 and name HD2 ) (resid 47 and name HD1# ) 0.000 0.000 9.020
NOE>assign (resid 43 and name HD1 ) (resid 47 and name HD1# ) 0.000 0.000 9.020
NOE>assign (resid 44 and name HA ) (resid 44 and name HD# ) 0.000 0.000 4.330
NOE>assign (resid 44 and name HA ) (resid 47 and name HB# ) 0.000 0.000 3.530
NOE>assign (resid 44 and name HA ) (resid 47 and name HD# ) 0.000 0.000 6.450
NOE>assign (resid 44 and name HD# ) (resid 45 and name HN ) 0.000 0.000 6.070
NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.500
NOE>assign (resid 45 and name HN ) (resid 45 and name HG# ) 0.000 0.000 4.320
NOE>assign (resid 45 and name HN ) (resid 45 and name HD# ) 0.000 0.000 5.980
NOE>assign (resid 45 and name HA ) (resid 45 and name HG# ) 0.000 0.000 3.940
NOE>assign (resid 45 and name HA ) (resid 45 and name HD# ) 0.000 0.000 4.580
NOE>assign (resid 45 and name HA ) (resid 45 and name HE# ) 0.000 0.000 6.380
NOE>assign (resid 45 and name HB# ) (resid 45 and name HE# ) 0.000 0.000 6.170
NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 4.460
NOE>assign (resid 45 and name HG# ) (resid 46 and name HN ) 0.000 0.000 6.260
NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 3.640
NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 3.910
NOE>assign (resid 46 and name HA ) (resid 46 and name HB# ) 0.000 0.000 2.690
NOE>assign (resid 46 and name HA ) (resid 46 and name HG# ) 0.000 0.000 3.500
NOE>assign (resid 46 and name HA ) (resid 46 and name HE2# ) 0.000 0.000 4.880
NOE>assign (resid 47 and name HN ) (resid 47 and name HD# ) 0.000 0.000 6.420
NOE>assign (resid 47 and name HA ) (resid 47 and name HB# ) 0.000 0.000 2.600
NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.810
NOE>assign (resid 47 and name HD# ) (resid 48 and name HN ) 0.000 0.000 7.790
NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.580
NOE>assign (resid 48 and name HA ) (resid 48 and name HB# ) 0.000 0.000 2.720
NOE>assign (resid 48 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.360
NOE>assign (resid 49 and name HG# ) (resid 50 and name HN ) 0.000 0.000 6.480
NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.480
NOE>assign (resid 50 and name HN ) (resid 50 and name HG# ) 0.000 0.000 5.570
NOE>assign (resid 50 and name HA ) (resid 50 and name HG# ) 0.000 0.000 4.000
NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.170
NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 5.250
NOE>assign (resid 52 and name HN ) (resid 52 and name HB# ) 0.000 0.000 3.450
NOE>assign (resid 52 and name HA ) (resid 52 and name HB# ) 0.000 0.000 2.740
NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 3.650
NOE>assign (resid 52 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 6.040
NOE>assign (resid 52 and name HB# ) (resid 57 and name HB# ) 0.000 0.000 7.130
NOE>assign (resid 52 and name HD# ) (resid 56 and name HB# ) 0.000 0.000 6.940
NOE>assign (resid 52 and name HE# ) (resid 56 and name HB# ) 0.000 0.000 7.020
NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.820
NOE>assign (resid 53 and name HN ) (resid 56 and name HB# ) 0.000 0.000 4.580
NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.650
NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 5.110
NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.750
NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 6.160
NOE>assign (resid 54 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.050
NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.500
NOE>assign (resid 56 and name HN ) (resid 56 and name HB# ) 0.000 0.000 3.340
NOE>assign (resid 56 and name HA ) (resid 56 and name HB# ) 0.000 0.000 2.660
NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.050
NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.480
NOE>assign (resid 58 and name HN ) (resid 58 and name HG# ) 0.000 0.000 3.930
NOE>assign (resid 58 and name HA ) (resid 58 and name HB# ) 0.000 0.000 2.600
NOE>assign (resid 58 and name HA ) (resid 58 and name HG# ) 0.000 0.000 3.590
NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.300
NOE>assign (resid 58 and name HG# ) (resid 59 and name HN ) 0.000 0.000 6.380
NOE>assign (resid 59 and name HN ) (resid 59 and name HB# ) 0.000 0.000 3.550
NOE>assign (resid 59 and name HN ) (resid 59 and name HG# ) 0.000 0.000 5.230
NOE>assign (resid 59 and name HA ) (resid 59 and name HD# ) 0.000 0.000 5.360
NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330
NOE>assign (resid 62 and name HN ) (resid 62 and name HA# ) 0.000 0.000 2.590
NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.830
NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.760
NOE>assign (resid 65 and name HA ) (resid 65 and name HB# ) 0.000 0.000 2.600
NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.080
NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 3.640
NOE> averaging * $noe.ave
NOE> potential * soft
NOE> scale * 50
NOE> sqconstant * 1.0
NOE> sqexponent * 2
NOE> soexponent * 1
NOE> rswitch * 1.0
NOE> sqoffset * 0.0
NOE> asymptote * 2.0
NOE>end
X-PLOR>
X-PLOR>restraints dihedral reset
DIHEDRAL> @$cdih.file.1
DIHEDRAL>assign
SELRPN> (segi " " and resi 16 and name c )
SELRPN> (segi " " and resi 17 and name n )
SELRPN> (segi " " and resi 17 and name ca )
SELRPN> (segi " " and resi 17 and name c )
force-constant= 1 -130 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 17 and name n )
SELRPN> (segi " " and resi 17 and name ca )
SELRPN> (segi " " and resi 17 and name c )
SELRPN> (segi " " and resi 18 and name n )
force-constant= 1 146 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 17 and name c )
SELRPN> (segi " " and resi 18 and name n )
SELRPN> (segi " " and resi 18 and name ca )
SELRPN> (segi " " and resi 18 and name c )
force-constant= 1 -74 21 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 18 and name n )
SELRPN> (segi " " and resi 18 and name ca )
SELRPN> (segi " " and resi 18 and name c )
SELRPN> (segi " " and resi 19 and name n )
force-constant= 1 134 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 18 and name c )
SELRPN> (segi " " and resi 19 and name n )
SELRPN> (segi " " and resi 19 and name ca )
SELRPN> (segi " " and resi 19 and name c )
force-constant= 1 -61 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 19 and name n )
SELRPN> (segi " " and resi 19 and name ca )
SELRPN> (segi " " and resi 19 and name c )
SELRPN> (segi " " and resi 20 and name n )
force-constant= 1 -32 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 19 and name c )
SELRPN> (segi " " and resi 20 and name n )
SELRPN> (segi " " and resi 20 and name ca )
SELRPN> (segi " " and resi 20 and name c )
force-constant= 1 -67 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 20 and name n )
SELRPN> (segi " " and resi 20 and name ca )
SELRPN> (segi " " and resi 20 and name c )
SELRPN> (segi " " and resi 21 and name n )
force-constant= 1 -30 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 22 and name c )
SELRPN> (segi " " and resi 23 and name n )
SELRPN> (segi " " and resi 23 and name ca )
SELRPN> (segi " " and resi 23 and name c )
force-constant= 1 -128 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 23 and name n )
SELRPN> (segi " " and resi 23 and name ca )
SELRPN> (segi " " and resi 23 and name c )
SELRPN> (segi " " and resi 24 and name n )
force-constant= 1 156 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 23 and name c )
SELRPN> (segi " " and resi 24 and name n )
SELRPN> (segi " " and resi 24 and name ca )
SELRPN> (segi " " and resi 24 and name c )
force-constant= 1 -130 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 24 and name n )
SELRPN> (segi " " and resi 24 and name ca )
SELRPN> (segi " " and resi 24 and name c )
SELRPN> (segi " " and resi 25 and name n )
force-constant= 1 145 23 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 24 and name c )
SELRPN> (segi " " and resi 25 and name n )
SELRPN> (segi " " and resi 25 and name ca )
SELRPN> (segi " " and resi 25 and name c )
force-constant= 1 -122 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 25 and name n )
SELRPN> (segi " " and resi 25 and name ca )
SELRPN> (segi " " and resi 25 and name c )
SELRPN> (segi " " and resi 26 and name n )
force-constant= 1 159 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 28 and name c )
SELRPN> (segi " " and resi 29 and name n )
SELRPN> (segi " " and resi 29 and name ca )
SELRPN> (segi " " and resi 29 and name c )
force-constant= 1 -70 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 29 and name n )
SELRPN> (segi " " and resi 29 and name ca )
SELRPN> (segi " " and resi 29 and name c )
SELRPN> (segi " " and resi 30 and name n )
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 29 and name c )
SELRPN> (segi " " and resi 30 and name n )
SELRPN> (segi " " and resi 30 and name ca )
SELRPN> (segi " " and resi 30 and name c )
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 30 and name n )
SELRPN> (segi " " and resi 30 and name ca )
SELRPN> (segi " " and resi 30 and name c )
SELRPN> (segi " " and resi 31 and name n )
force-constant= 1 -38 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 30 and name c )
SELRPN> (segi " " and resi 31 and name n )
SELRPN> (segi " " and resi 31 and name ca )
SELRPN> (segi " " and resi 31 and name c )
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 31 and name n )
SELRPN> (segi " " and resi 31 and name ca )
SELRPN> (segi " " and resi 31 and name c )
SELRPN> (segi " " and resi 32 and name n )
force-constant= 1 -43 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 31 and name c )
SELRPN> (segi " " and resi 32 and name n )
SELRPN> (segi " " and resi 32 and name ca )
SELRPN> (segi " " and resi 32 and name c )
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 32 and name n )
SELRPN> (segi " " and resi 32 and name ca )
SELRPN> (segi " " and resi 32 and name c )
SELRPN> (segi " " and resi 33 and name n )
force-constant= 1 -33 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 32 and name c )
SELRPN> (segi " " and resi 33 and name n )
SELRPN> (segi " " and resi 33 and name ca )
SELRPN> (segi " " and resi 33 and name c )
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 33 and name n )
SELRPN> (segi " " and resi 33 and name ca )
SELRPN> (segi " " and resi 33 and name c )
SELRPN> (segi " " and resi 34 and name n )
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 33 and name c )
SELRPN> (segi " " and resi 34 and name n )
SELRPN> (segi " " and resi 34 and name ca )
SELRPN> (segi " " and resi 34 and name c )
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 34 and name n )
SELRPN> (segi " " and resi 34 and name ca )
SELRPN> (segi " " and resi 34 and name c )
SELRPN> (segi " " and resi 35 and name n )
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 37 and name c )
SELRPN> (segi " " and resi 38 and name n )
SELRPN> (segi " " and resi 38 and name ca )
SELRPN> (segi " " and resi 38 and name c )
force-constant= 1 -59 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 38 and name n )
SELRPN> (segi " " and resi 38 and name ca )
SELRPN> (segi " " and resi 38 and name c )
SELRPN> (segi " " and resi 39 and name n )
force-constant= 1 -36 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 38 and name c )
SELRPN> (segi " " and resi 39 and name n )
SELRPN> (segi " " and resi 39 and name ca )
SELRPN> (segi " " and resi 39 and name c )
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 39 and name n )
SELRPN> (segi " " and resi 39 and name ca )
SELRPN> (segi " " and resi 39 and name c )
SELRPN> (segi " " and resi 40 and name n )
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 39 and name c )
SELRPN> (segi " " and resi 40 and name n )
SELRPN> (segi " " and resi 40 and name ca )
SELRPN> (segi " " and resi 40 and name c )
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 40 and name n )
SELRPN> (segi " " and resi 40 and name ca )
SELRPN> (segi " " and resi 40 and name c )
SELRPN> (segi " " and resi 41 and name n )
force-constant= 1 -46 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 40 and name c )
SELRPN> (segi " " and resi 41 and name n )
SELRPN> (segi " " and resi 41 and name ca )
SELRPN> (segi " " and resi 41 and name c )
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 41 and name n )
SELRPN> (segi " " and resi 41 and name ca )
SELRPN> (segi " " and resi 41 and name c )
SELRPN> (segi " " and resi 42 and name n )
force-constant= 1 -40 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 41 and name c )
SELRPN> (segi " " and resi 42 and name n )
SELRPN> (segi " " and resi 42 and name ca )
SELRPN> (segi " " and resi 42 and name c )
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 42 and name n )
SELRPN> (segi " " and resi 42 and name ca )
SELRPN> (segi " " and resi 42 and name c )
SELRPN> (segi " " and resi 43 and name n )
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 42 and name c )
SELRPN> (segi " " and resi 43 and name n )
SELRPN> (segi " " and resi 43 and name ca )
SELRPN> (segi " " and resi 43 and name c )
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 43 and name n )
SELRPN> (segi " " and resi 43 and name ca )
SELRPN> (segi " " and resi 43 and name c )
SELRPN> (segi " " and resi 44 and name n )
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 43 and name c )
SELRPN> (segi " " and resi 44 and name n )
SELRPN> (segi " " and resi 44 and name ca )
SELRPN> (segi " " and resi 44 and name c )
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 44 and name n )
SELRPN> (segi " " and resi 44 and name ca )
SELRPN> (segi " " and resi 44 and name c )
SELRPN> (segi " " and resi 45 and name n )
force-constant= 1 -40 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 44 and name c )
SELRPN> (segi " " and resi 45 and name n )
SELRPN> (segi " " and resi 45 and name ca )
SELRPN> (segi " " and resi 45 and name c )
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 45 and name n )
SELRPN> (segi " " and resi 45 and name ca )
SELRPN> (segi " " and resi 45 and name c )
SELRPN> (segi " " and resi 46 and name n )
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 45 and name c )
SELRPN> (segi " " and resi 46 and name n )
SELRPN> (segi " " and resi 46 and name ca )
SELRPN> (segi " " and resi 46 and name c )
force-constant= 1 -68 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 46 and name n )
SELRPN> (segi " " and resi 46 and name ca )
SELRPN> (segi " " and resi 46 and name c )
SELRPN> (segi " " and resi 47 and name n )
force-constant= 1 -35 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 46 and name c )
SELRPN> (segi " " and resi 47 and name n )
SELRPN> (segi " " and resi 47 and name ca )
SELRPN> (segi " " and resi 47 and name c )
force-constant= 1 -74 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 47 and name n )
SELRPN> (segi " " and resi 47 and name ca )
SELRPN> (segi " " and resi 47 and name c )
SELRPN> (segi " " and resi 48 and name n )
force-constant= 1 -30 11 2
DIHEDRAL> scale = 200
DIHEDRAL>end
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*============================ SET FLAGS ===================================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>flags exclude *
FLAGS> include bond angle dihe impr vdw elec
FLAGS> noe cdih coup oneb carb ncs dani
FLAGS> vean sani prot harm
FLAGS>end
X-PLOR>
X-PLOR> constraints
CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end
CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end
CONS> end
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*======================= CHECK RESTRAINT VIOLATIONS =======================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>evaluate ($accept = 0)
X-PLOR>
X-PLOR>print threshold=$accept.noe noe
NOEPRI: RMS diff. = 0.024, #(violat.> 0.5)= 0 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 793 NOEs
X-PLOR>evaluate ($v_noe = $violations)
X-PLOR>print threshold=0.5 noe
NOEPRI: RMS diff. = 0.024, #(violat.> 0.5)= 0 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 793 NOEs
X-PLOR>evaluate ($v_noe_0.5 = $violations)
X-PLOR>print threshold=0.4 noe
NOEPRI: RMS diff. = 0.024, #(violat.> 0.4)= 0 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.4)= 0 of 793 NOEs
X-PLOR>evaluate ($v_noe_0.4 = $violations)
X-PLOR>print threshold=0.3 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 393 ==========
set-i-atoms
11 PRO HA
set-j-atoms
14 GLY HN
R<average>= 4.808 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.328 E(NOE)= 5.375
NOEPRI: RMS diff. = 0.024, #(violat.> 0.3)= 1 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.3)= 1 of 793 NOEs
X-PLOR>evaluate ($v_noe_0.3 = $violations)
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 393 ==========
set-i-atoms
11 PRO HA
set-j-atoms
14 GLY HN
R<average>= 4.808 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.328 E(NOE)= 5.375
========== spectrum 1 restraint 427 ==========
set-i-atoms
46 GLN HN
set-j-atoms
46 GLN HG1
R<average>= 4.363 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.293 E(NOE)= 4.290
NOEPRI: RMS diff. = 0.024, #(violat.> 0.2)= 2 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.2)= 2 of 793 NOEs
X-PLOR>evaluate ($v_noe_0.2 = $violations)
X-PLOR>print threshold=0.1 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 64 ==========
set-i-atoms
30 ASN HN
set-j-atoms
30 ASN HB1
R<average>= 3.380 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.110 E(NOE)= 0.609
========== spectrum 1 restraint 93 ==========
set-i-atoms
17 ARG HB1
set-j-atoms
18 CYS HN
R<average>= 3.657 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.137 E(NOE)= 0.943
========== spectrum 1 restraint 318 ==========
set-i-atoms
26 ILE HN
set-j-atoms
26 ILE HB
R<average>= 3.580 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.160 E(NOE)= 1.273
========== spectrum 1 restraint 344 ==========
set-i-atoms
15 LEU HN
set-j-atoms
15 LEU HB1
R<average>= 3.608 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.158 E(NOE)= 1.249
========== spectrum 1 restraint 386 ==========
set-i-atoms
24 TYR HN
set-j-atoms
24 TYR HB1
R<average>= 3.469 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.139 E(NOE)= 0.960
========== spectrum 1 restraint 393 ==========
set-i-atoms
11 PRO HA
set-j-atoms
14 GLY HN
R<average>= 4.808 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.328 E(NOE)= 5.375
========== spectrum 1 restraint 413 ==========
set-i-atoms
27 ASP HN
set-j-atoms
30 ASN HB1
R<average>= 3.860 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.100 E(NOE)= 0.502
========== spectrum 1 restraint 427 ==========
set-i-atoms
46 GLN HN
set-j-atoms
46 GLN HG1
R<average>= 4.363 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.293 E(NOE)= 4.290
NOEPRI: RMS diff. = 0.024, #(violat.> 0.1)= 8 of 793 NOEs
NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.1)= 8 of 793 NOEs
X-PLOR>evaluate ($v_noe_0.1 = $violations)
X-PLOR>evaluate ($rms_noe = $result)
X-PLOR>
X-PLOR>print threshold=$accept.cdih cdih
Total number of dihedral angle restraints= 46
overall scale = 200.0000
Number of dihedral angle restraints= 46
Number of violations greater than 5.000: 0
RMS deviation= 0.545
X-PLOR>evaluate ($rms_cdih=$result)
X-PLOR>evaluate ($v_cdih = $violations)
X-PLOR>
X-PLOR>coupl print thres = $accept.coup class c1 end
The following couplings have delta J
greater than the cutoff:
(calculated J) (observed J) (delta J)
RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings
X-PLOR>evaluate ($rms_coup = $result)
X-PLOR>evaluate ($v_coup = $violations)
X-PLOR>
X-PLOR>sani print threshold = $accept.sani class rdc1 end
The following anisotropies have
delta SANI greater than the cutoff:
(calc Anis) (obs Anis) (delta Anis)
X-PLOR>evaluate ($rms_sani = $result)
X-PLOR>evaluate ($v_sani = $violations)
X-PLOR>
X-PLOR>vean print threshold = $accept.vean class vea1 end
The following vectorangles have delta
greater than the cutoff:
(calculated)(observed borderA borderB borderC borderD)(delta)
RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles
X-PLOR>evaluate( $rms_vean = $result)
X-PLOR>evaluate( $v_vean = $violations)
X-PLOR>
X-PLOR>if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if
X-PLOR>if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if
X-PLOR>if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if
X-PLOR>if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if
X-PLOR>if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if
X-PLOR>
X-PLOR>if ($accept = 0 ) then
X-PLOR> evaluate ( $label = "ACCEPTED" )
X-PLOR>else
X-PLOR> evaluate ( $label = "NOT ACCEPTED" )
X-PLOR>end if
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*}
X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>constraints interaction
SELRPN> (not resname TIP* and not resname ANI)
SELRPN> (not resname TIP* and not resname ANI)
CONS>end
X-PLOR>
X-PLOR>print thres=0.05 bonds
(atom-i |atom-j ) dist. equil. delta energy const.
( 17 NE | 17 HE ) 1.104 0.980 0.124 15.309 1000.000
( 23 NE | 23 HE ) 0.826 0.980 -0.154 23.840 1000.000
( 24 CD1 | 24 CE1 ) 1.441 1.382 0.059 3.436 1000.000
( 24 CD2 | 24 CE2 ) 1.441 1.382 0.059 3.438 1000.000
( 36 NE | 36 HE ) 1.183 0.980 0.203 41.308 1000.000
( 43 NE | 43 HE ) 1.494 0.980 0.514 264.141 1000.000
( 52 CD1 | 52 CE1 ) 1.440 1.382 0.058 3.333 1000.000
( 52 CD2 | 52 CE2 ) 1.440 1.382 0.058 3.380 1000.000
( 59 NE | 59 HE ) 1.290 0.980 0.310 95.936 1000.000
( 66 CD1 | 66 CE1 ) 1.440 1.382 0.058 3.388 1000.000
( 66 CD2 | 66 CE2 ) 1.441 1.382 0.059 3.432 1000.000
Number of violations greater 0.050: 11
RMS deviation= 0.022
X-PLOR>evaluate ($rms_bonds=$result)
X-PLOR>print thres=5. angles
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
( 17 CD | 17 NE | 17 HE ) 66.540 118.099 -51.558 404.879 500.000
( 17 HE | 17 NE | 17 CZ ) 135.952 119.249 16.703 42.492 500.000
( 23 CD | 23 NE | 23 HE ) 74.207 118.099 -43.892 293.418 500.000
( 23 HE | 23 NE | 23 CZ ) 145.084 119.249 25.835 101.655 500.000
( 29 CA | 29 CB | 29 OG1 ) 104.060 109.600 -5.540 4.675 500.000
( 29 OG1 | 29 CB | 29 CG2 ) 104.121 109.300 -5.179 4.086 500.000
( 33 CA | 33 CB | 33 OG1 ) 104.125 109.600 -5.475 4.566 500.000
( 33 OG1 | 33 CB | 33 CG2 ) 104.073 109.300 -5.227 4.162 500.000
( 36 CD | 36 NE | 36 HE ) 88.865 118.099 -29.234 130.165 500.000
( 36 HE | 36 NE | 36 CZ ) 145.202 119.249 25.954 102.593 500.000
( 43 CD | 43 NE | 43 HE ) 138.307 118.099 20.209 62.201 500.000
( 43 HE | 43 NE | 43 CZ ) 72.646 119.249 -46.603 330.794 500.000
( 59 CD | 59 NE | 59 HE ) 64.649 118.099 -53.450 435.130 500.000
( 59 HE | 59 NE | 59 CZ ) 138.015 119.249 18.766 53.640 500.000
( 18 CB | 18 SG | 68 ZN1 ) 114.972 108.900 6.072 5.616 500.000
( 21 CB | 21 SG | 68 ZN1 ) 96.010 108.900 -12.890 25.305 500.000
( 34 CE1 | 34 NE2 | 68 ZN1 ) 117.149 126.000 -8.851 11.931 500.000
( 34 CD2 | 34 NE2 | 68 ZN1 ) 131.844 126.000 5.844 5.201 500.000
( 40 CE1 | 40 NE2 | 68 ZN1 ) 73.059 126.000 -52.941 426.875 500.000
( 40 CD2 | 40 NE2 | 68 ZN1 ) 110.631 126.000 -15.369 35.975 500.000
( 18 SG | 68 ZN1 | 21 SG ) 117.244 111.800 5.444 4.514 500.000
( 18 SG | 68 ZN1 | 34 NE2 ) 102.217 111.000 -8.783 11.749 500.000
( 18 SG | 68 ZN1 | 40 NE2 ) 87.978 111.000 -23.022 80.725 500.000
( 21 SG | 68 ZN1 | 34 NE2 ) 94.360 111.000 -16.640 42.172 500.000
( 21 SG | 68 ZN1 | 40 NE2 ) 123.401 111.000 12.401 23.424 500.000
( 34 NE2 | 68 ZN1 | 40 NE2 ) 130.946 111.800 19.146 55.832 500.000
Number of violations greater 5.000: 26
RMS deviation= 3.211
X-PLOR>evaluate ($rms_angles=$result)
X-PLOR>print thres=5. impropers
(atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period
( 17 NE | 17 CD | 17 CZ | 17 HE ) 36.047 0.005 -36.042 197.856 500.000 0
( 17 CZ | 17 NH2 | 17 HE | 17 NE ) 44.329 -0.012 -44.342 299.465 500.000 0
( 23 NE | 23 CD | 23 CZ | 23 HE ) -20.587 0.005 20.592 64.585 500.000 0
( 23 CZ | 23 NH2 | 23 HE | 23 NE ) -55.474 -0.012 55.462 468.500 500.000 0
( 36 NE | 36 CD | 36 CZ | 36 HE ) 8.213 0.005 -8.208 10.260 500.000 0
( 43 NE | 43 CD | 43 CZ | 43 HE ) -35.680 0.005 35.685 193.950 500.000 0
( 43 CZ | 43 NH2 | 43 HE | 43 NE ) -69.203 -0.012 69.191 729.159 500.000 0
( 59 NE | 59 CD | 59 CZ | 59 HE ) -37.733 0.005 37.738 216.915 500.000 0
( 59 CZ | 59 NH2 | 59 HE | 59 NE ) -41.031 -0.012 41.018 256.262 500.000 0
( 34 ND1 | 34 CE1 | 34 NE2 | 68 ZN1 ) 164.913 180.000 15.087 34.667 500.000 0
( 34 CG | 34 CD2 | 34 NE2 | 68 ZN1 ) -161.860 180.000 -18.140 50.117 500.000 0
( 40 ND1 | 40 CE1 | 40 NE2 | 68 ZN1 ) -106.570 180.000 -73.430 821.235 500.000 0
( 40 CG | 40 CD2 | 40 NE2 | 68 ZN1 ) 78.440 180.000 101.560 1570.965 500.000 0
Number of violations greater 5.000: 13
RMS deviation= 7.576
X-PLOR>evaluate ($rms_impropers=$result)
X-PLOR>
X-PLOR>energy end
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 5815 exclusions, 2702 interactions(1-4) and 3113 GB exclusions
NBONDS: found 72400 intra-atom interactions
--------------- cycle= 1 --------------------------------------------------
| Etotal =7350.217 grad(E)=134.838 E(BOND)=527.621 E(ANGL)=2997.398 |
| E(DIHE)=494.108 E(IMPR)=4921.713 E(VDW )=314.625 E(ELEC)=-1928.524 |
| E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=22.445 |
| E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 |
| E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 |
-------------------------------------------------------------------------------
X-PLOR>
X-PLOR>remarks Structure $label
X-PLOR>remarks E-overall: $ener
X-PLOR>remarks E-NOE_restraints: $noe
X-PLOR>remarks E-CDIH_restraints: $cdih
X-PLOR>remarks E-COUP_restraints: $coup
X-PLOR>remarks E-SANI_restraints: $sani
X-PLOR>remarks E-VEAN_restraints: $vean
X-PLOR>remarks RMS-NOE_restraints: $rms_noe
X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih
X-PLOR>remarks RMS-COUP_restraints: $rms_coup
X-PLOR>remarks RMS-SANI_restraints: $rms_sani
X-PLOR>remarks RMS-VEAN_restraints: $rms_vean
X-PLOR>remarks NOE Acceptance criterium: $accept.noe
X-PLOR>remarks NOE violations > $accept.noe: $v_noe
X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1
X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih
X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih
X-PLOR>remarks COUP Acceptance criterium: $accept.coup
X-PLOR>remarks COUP violations > $accept.coup: $v_coup
X-PLOR>remarks SANI Acceptance criterium: $accept.sani
X-PLOR>remarks SANI violations > $accept.sani: $v_sani
X-PLOR>remarks VEAN Acceptance criterium: $accept.vean
X-PLOR>remarks VEAN violations > $accept.vean: $v_vean
X-PLOR>
X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end
X-PLOR>
X-PLOR>stop
CSTACK: size= 40000 used= 266 current= 0
HEAP: maximum use= 1411578 current use= 822672
X-PLOR: total CPU time= 0.8200 s
X-PLOR: entry time at 23:02:28 23-Mar-05
X-PLOR: exit time at 23:02:29 23-Mar-05