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: 3-Mar-04 18:01:37
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_14.pdb" )
EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:1xxx_14.pdb" (string)
X-PLOR>
X-PLOR>{* output coordinate file(s) *}
X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:analyzed_14.pdb" )
EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:analyzed_14.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/celegans5073/9valid/c192/input/1xxx.psf opened.
STRUcture>PSF
REMARKS FILENAME="1xxx.psf"
REMARKS fes_xplor_par.txt
REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous
REMARKS Auto-generated by XPLO2D from file fes.pdb
REMARKS Parameters for residue type FES
REMARKS DATE: 3-Mar-04 17:53:48 created by user:
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 1385(MAXA= 36000) NBOND= 1392(MAXB= 36000)
NTHETA= 2526(MAXT= 36000) NGRP= 92(MAXGRP= 36000)
NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000)
NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000)
NNB= 522(MAXNB= 30000)
STRUcture> end
X-PLOR>topology @$solvent_topology end
ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened.
RTFRDR>remarks TOPH19.SOL
RTFRDR>remarks ==========
RTFRDR>remarks topology file for solvent molecules
RTFRDR>remarks water models available: TIP3P model
RTFRDR>
RTFRDR>set echo=false end
RTFRDR> end
X-PLOR>parameter @$par.1 @$par.2 end
ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened.
PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations
PARRDR>! and standard topology.
PARRDR>
PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01
PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00
PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01
PARRDR>remark Geometric energy function parameters for distance geometry and
PARRDR>remark simulated annealing.
PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg
PARRDR>remark Modifications: Mark A. Williams, UCL London
PARRDR>
PARRDR>set echo off message off end
PARRDR> end
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>parameter
PARRDR> nbonds
NBDSET> nbxmod=5 atom cdiel shift
NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25
NBDSET> wmin=0.5
NBDSET> tolerance 0.5
NBDSET> end
PARRDR>end
X-PLOR>
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*========================= READ THE COORDINATES ===========================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>coor @@$pdb.in.file.1
COOR>REMARK FILENAME="1xxx_14_cns.pdb"
COOR>REMARK coordinates built for more than 100 hundred atoms
COOR>REMARK DATE: 3-Mar-04 17:55:28 created by user: lytle
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA MET 1 1.379 0.123 -2.063 1.00 0.00
COOR>ATOM 2 CB MET 1 3.063 1.167 -1.247 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 84 and name HA ) (resid 84 and name HB ) 0.000 0.000 2.960
NOE>assign (resid 14 and name HA ) (resid 14 and name HB ) 0.000 0.000 2.960
NOE>assign (resid 62 and name HA ) (resid 62 and name HB ) 0.000 0.000 2.930
NOE>assign (resid 51 and name HA ) (resid 57 and name HA ) 0.000 0.000 3.580
NOE>assign (resid 68 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 3.700
NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 3.360
NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 3.360
NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980
NOE>assign (resid 67 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.080
NOE>assign (resid 2 and name HA ) (resid 3 and name HB# ) 0.000 0.000 5.350
NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.550
NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580
NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 3.920
NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.390
NOE>assign (resid 4 and name HA ) (resid 23 and name HA ) 0.000 0.000 3.580
NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.770
NOE>assign (resid 5 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.570
NOE>assign (resid 5 and name HA ) (resid 6 and name HN ) 0.000 0.000 2.830
NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 4.040
NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.550
NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 4.040
NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.550
NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.960
NOE>assign (resid 11 and name HB ) (resid 12 and name HN ) 0.000 0.000 2.900
NOE>assign (resid 12 and name HN ) (resid 12 and name HB2 ) 0.000 0.000 3.520
NOE>assign (resid 12 and name HN ) (resid 12 and name HB1 ) 0.000 0.000 3.520
NOE>assign (resid 13 and name HN ) (resid 13 and name HA ) 0.000 0.000 2.800
NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.640
NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.860
NOE>assign (resid 14 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.640
NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 3.210
NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670
NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.210
NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.650
NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 4.100
NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.680
NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.230
NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.480
NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.230
NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.480
NOE>assign (resid 6 and name HA ) (resid 21 and name HA ) 0.000 0.000 3.700
NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.020
NOE>assign (resid 21 and name HA ) (resid 22 and name HN ) 0.000 0.000 2.800
NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 4.570
NOE>assign (resid 24 and name HA ) (resid 26 and name HN ) 0.000 0.000 4.760
NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.240
NOE>assign (resid 5 and name HN ) (resid 24 and name HA ) 0.000 0.000 5.000
NOE>assign (resid 26 and name HN ) (resid 26 and name HB1 ) 0.000 0.000 3.360
NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 3.890
NOE>assign (resid 26 and name HA ) (resid 27 and name HN ) 0.000 0.000 2.830
NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 3.980
NOE>assign (resid 27 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.010
NOE>assign (resid 27 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.010
NOE>assign (resid 27 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.920
NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.670
NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.140
NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.550
NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.550
NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240
NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.640
NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.520
NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.210
NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.520
NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 5.040
NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.760
NOE>assign (resid 30 and name HA ) (resid 33 and name HB2 ) 0.000 0.000 3.550
NOE>assign (resid 33 and name HN ) (resid 33 and name HB2 ) 0.000 0.000 3.110
NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.020
NOE>assign (resid 34 and name HB2 ) (resid 35 and name HN ) 0.000 0.000 3.550
NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.670
NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.480
NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 4.170
NOE>assign (resid 36 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.700
NOE>assign (resid 36 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.980
NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.570
NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.920
NOE>assign (resid 35 and name HA ) (resid 38 and name HB ) 0.000 0.000 3.360
NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 2.930
NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.050
NOE>assign (resid 39 and name HA ) (resid 41 and name HN ) 0.000 0.000 4.170
NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.450
NOE>assign (resid 40 and name HA2 ) (resid 41 and name HN ) 0.000 0.000 3.580
NOE>assign (resid 40 and name HA1 ) (resid 41 and name HN ) 0.000 0.000 3.580
NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.390
NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 3.050
NOE>assign (resid 42 and name HB ) (resid 44 and name HN ) 0.000 0.000 3.760
NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.550
NOE>assign (resid 44 and name HA ) (resid 44 and name HB1 ) 0.000 0.000 2.960
NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.170
NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.170
NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.270
NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.170
NOE>assign (resid 45 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 5.130
NOE>assign (resid 45 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 5.130
NOE>assign (resid 46 and name HB2 ) (resid 47 and name HN ) 0.000 0.000 4.420
NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.170
NOE>assign (resid 43 and name HA ) (resid 46 and name HB1 ) 0.000 0.000 4.200
NOE>assign (resid 43 and name HA ) (resid 46 and name HB2 ) 0.000 0.000 4.200
NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.670
NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.670
NOE>assign (resid 48 and name HN ) (resid 48 and name HB ) 0.000 0.000 3.110
NOE>assign (resid 49 and name HB2 ) (resid 50 and name HN ) 0.000 0.000 4.630
NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.860
NOE>assign (resid 49 and name HB1 ) (resid 50 and name HN ) 0.000 0.000 4.630
NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.170
NOE>assign (resid 50 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 3.330
NOE>assign (resid 50 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 3.330
NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 5.190
NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 5.190
NOE>assign (resid 50 and name HA ) (resid 80 and name HN ) 0.000 0.000 4.260
NOE>assign (resid 49 and name HA ) (resid 50 and name HB2 ) 0.000 0.000 5.040
NOE>assign (resid 49 and name HA ) (resid 50 and name HB1 ) 0.000 0.000 5.040
NOE>assign (resid 51 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.580
NOE>assign (resid 51 and name HB2 ) (resid 52 and name HN ) 0.000 0.000 5.040
NOE>assign (resid 51 and name HN ) (resid 51 and name HB2 ) 0.000 0.000 4.170
NOE>assign (resid 51 and name HB1 ) (resid 52 and name HN ) 0.000 0.000 5.040
NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.550
NOE>assign (resid 55 and name HN ) (resid 55 and name HA ) 0.000 0.000 2.680
NOE>assign (resid 56 and name HN ) (resid 56 and name HA ) 0.000 0.000 2.900
NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.580
NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.640
NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.580
NOE>assign (resid 57 and name HA ) (resid 59 and name HN ) 0.000 0.000 3.860
NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.080
NOE>assign (resid 57 and name HB2 ) (resid 58 and name HN ) 0.000 0.000 4.290
NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.730
NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.730
NOE>assign (resid 59 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 2.860
NOE>assign (resid 59 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 2.860
NOE>assign (resid 59 and name HA1 ) (resid 60 and name HB# ) 0.000 0.000 5.660
NOE>assign (resid 59 and name HA2 ) (resid 60 and name HB# ) 0.000 0.000 5.660
NOE>assign (resid 61 and name HN ) (resid 61 and name HB2 ) 0.000 0.000 3.950
NOE>assign (resid 62 and name HB ) (resid 63 and name HN ) 0.000 0.000 4.510
NOE>assign (resid 27 and name HA ) (resid 64 and name HA1 ) 0.000 0.000 4.570
NOE>assign (resid 27 and name HA ) (resid 64 and name HA2 ) 0.000 0.000 4.570
NOE>assign (resid 29 and name HN ) (resid 64 and name HA2 ) 0.000 0.000 4.140
NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 2.830
NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.070
NOE>assign (resid 67 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 3.980
NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.860
NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.860
NOE>assign (resid 71 and name HB2 ) (resid 72 and name HN ) 0.000 0.000 4.010
NOE>assign (resid 68 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.540
NOE>assign (resid 68 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.540
NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.110
NOE>assign (resid 73 and name HN ) (resid 73 and name HB ) 0.000 0.000 3.080
NOE>assign (resid 74 and name HB1 ) (resid 75 and name HN ) 0.000 0.000 3.210
NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050
NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050
NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.640
NOE>assign (resid 5 and name HA ) (resid 75 and name HA ) 0.000 0.000 3.920
NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.800
NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.300
NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.050
NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.080
NOE>assign (resid 79 and name HN ) (resid 79 and name HB ) 0.000 0.000 3.270
NOE>assign (resid 9 and name HB ) (resid 10 and name HN ) 0.000 0.000 3.950
NOE>assign (resid 10 and name HN ) (resid 80 and name HA ) 0.000 0.000 3.670
NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.610
NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.610
NOE>assign (resid 48 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.420
NOE>assign (resid 81 and name HA ) (resid 82 and name HB ) 0.000 0.000 4.350
NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.650
NOE>assign (resid 49 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.040
NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 2.770
NOE>assign (resid 83 and name HN ) (resid 83 and name HB2 ) 0.000 0.000 3.270
NOE>assign (resid 83 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 4.200
NOE>assign (resid 83 and name HN ) (resid 83 and name HB1 ) 0.000 0.000 3.270
NOE>assign (resid 83 and name HB1 ) (resid 84 and name HN ) 0.000 0.000 4.200
NOE>assign (resid 85 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.480
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NOE>assign (resid 68 and name HN ) (resid 68 and name HD# ) 0.000 0.000 4.610
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NOE>assign (resid 73 and name HG# ) (resid 77 and name HD# ) 0.000 0.000 10.230
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NOE>assign (resid 83 and name HN ) (resid 88 and name HD2# ) 0.000 0.000 6.370
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NOE>assign (resid 84 and name HN ) (resid 84 and name HG# ) 0.000 0.000 4.200
NOE>assign (resid 84 and name HG# ) (resid 85 and name HN ) 0.000 0.000 5.950
NOE>assign (resid 84 and name HG# ) (resid 85 and name HB ) 0.000 0.000 7.720
NOE>assign (resid 84 and name HG# ) (resid 86 and name HN ) 0.000 0.000 7.930
NOE>assign (resid 84 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090
NOE>assign (resid 84 and name HG# ) (resid 88 and name HB# ) 0.000 0.000 8.960
NOE>assign (resid 84 and name HG# ) (resid 88 and name HD2# ) 0.000 0.000 7.720
NOE>assign (resid 84 and name HG2# ) (resid 88 and name HD21 ) 0.000 0.000 9.620
NOE>assign (resid 84 and name HG2# ) (resid 88 and name HD22 ) 0.000 0.000 9.620
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 1 and name c )
SELRPN> (segi " " and resi 2 and name n )
SELRPN> (segi " " and resi 2 and name ca )
SELRPN> (segi " " and resi 2 and name c )
force-constant= 1 -81 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 2 and name n )
SELRPN> (segi " " and resi 2 and name ca )
SELRPN> (segi " " and resi 2 and name c )
SELRPN> (segi " " and resi 3 and name n )
force-constant= 1 126 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 3 and name c )
SELRPN> (segi " " and resi 4 and name n )
SELRPN> (segi " " and resi 4 and name ca )
SELRPN> (segi " " and resi 4 and name c )
force-constant= 1 -117 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 4 and name n )
SELRPN> (segi " " and resi 4 and name ca )
SELRPN> (segi " " and resi 4 and name c )
SELRPN> (segi " " and resi 5 and name n )
force-constant= 1 142 20 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 4 and name c )
SELRPN> (segi " " and resi 5 and name n )
SELRPN> (segi " " and resi 5 and name ca )
SELRPN> (segi " " and resi 5 and name c )
force-constant= 1 -111 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 5 and name n )
SELRPN> (segi " " and resi 5 and name ca )
SELRPN> (segi " " and resi 5 and name c )
SELRPN> (segi " " and resi 6 and name n )
force-constant= 1 126 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 5 and name c )
SELRPN> (segi " " and resi 6 and name n )
SELRPN> (segi " " and resi 6 and name ca )
SELRPN> (segi " " and resi 6 and name c )
force-constant= 1 -92 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 6 and name n )
SELRPN> (segi " " and resi 6 and name ca )
SELRPN> (segi " " and resi 6 and name c )
SELRPN> (segi " " and resi 7 and name n )
force-constant= 1 129 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 6 and name c )
SELRPN> (segi " " and resi 7 and name n )
SELRPN> (segi " " and resi 7 and name ca )
SELRPN> (segi " " and resi 7 and name c )
force-constant= 1 -106 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 7 and name n )
SELRPN> (segi " " and resi 7 and name ca )
SELRPN> (segi " " and resi 7 and name c )
SELRPN> (segi " " and resi 8 and name n )
force-constant= 1 142 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 7 and name c )
SELRPN> (segi " " and resi 8 and name n )
SELRPN> (segi " " and resi 8 and name ca )
SELRPN> (segi " " and resi 8 and name c )
force-constant= 1 -129 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 8 and name n )
SELRPN> (segi " " and resi 8 and name ca )
SELRPN> (segi " " and resi 8 and name c )
SELRPN> (segi " " and resi 9 and name n )
force-constant= 1 133 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 8 and name c )
SELRPN> (segi " " and resi 9 and name n )
SELRPN> (segi " " and resi 9 and name ca )
SELRPN> (segi " " and resi 9 and name c )
force-constant= 1 -111 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 9 and name n )
SELRPN> (segi " " and resi 9 and name ca )
SELRPN> (segi " " and resi 9 and name c )
SELRPN> (segi " " and resi 10 and name n )
force-constant= 1 127 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 10 and name c )
SELRPN> (segi " " and resi 11 and name n )
SELRPN> (segi " " and resi 11 and name ca )
SELRPN> (segi " " and resi 11 and name c )
force-constant= 1 -131 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 11 and name n )
SELRPN> (segi " " and resi 11 and name ca )
SELRPN> (segi " " and resi 11 and name c )
SELRPN> (segi " " and resi 12 and name n )
force-constant= 1 155 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 13 and name c )
SELRPN> (segi " " and resi 14 and name n )
SELRPN> (segi " " and resi 14 and name ca )
SELRPN> (segi " " and resi 14 and name c )
force-constant= 1 -105 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 14 and name n )
SELRPN> (segi " " and resi 14 and name ca )
SELRPN> (segi " " and resi 14 and name c )
SELRPN> (segi " " and resi 15 and name n )
force-constant= 1 143 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 15 and name c )
SELRPN> (segi " " and resi 16 and name n )
SELRPN> (segi " " and resi 16 and name ca )
SELRPN> (segi " " and resi 16 and name c )
force-constant= 1 -109 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 16 and name n )
SELRPN> (segi " " and resi 16 and name ca )
SELRPN> (segi " " and resi 16 and name c )
SELRPN> (segi " " and resi 17 and name n )
force-constant= 1 125 27 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= 1 133 16 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 -109 24 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= 1 141 18 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 -96 18 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= 1 133 12 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 -137 16 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= 1 146 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 20 and name c )
SELRPN> (segi " " and resi 21 and name n )
SELRPN> (segi " " and resi 21 and name ca )
SELRPN> (segi " " and resi 21 and name c )
force-constant= 1 -105 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 21 and name n )
SELRPN> (segi " " and resi 21 and name ca )
SELRPN> (segi " " and resi 21 and name c )
SELRPN> (segi " " and resi 22 and name n )
force-constant= 1 133 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 21 and name c )
SELRPN> (segi " " and resi 22 and name n )
SELRPN> (segi " " and resi 22 and name ca )
SELRPN> (segi " " and resi 22 and name c )
force-constant= 1 -140 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 22 and name n )
SELRPN> (segi " " and resi 22 and name ca )
SELRPN> (segi " " and resi 22 and name c )
SELRPN> (segi " " and resi 23 and name n )
force-constant= 1 151 19 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= 1 132 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 26 and name c )
SELRPN> (segi " " and resi 27 and name n )
SELRPN> (segi " " and resi 27 and name ca )
SELRPN> (segi " " and resi 27 and name c )
force-constant= 1 -109 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 27 and name n )
SELRPN> (segi " " and resi 27 and name ca )
SELRPN> (segi " " and resi 27 and name c )
SELRPN> (segi " " and resi 28 and name n )
force-constant= 1 150 35 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 27 and name c )
SELRPN> (segi " " and resi 28 and name n )
SELRPN> (segi " " and resi 28 and name ca )
SELRPN> (segi " " and resi 28 and name c )
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 28 and name n )
SELRPN> (segi " " and resi 28 and name ca )
SELRPN> (segi " " and resi 28 and name c )
SELRPN> (segi " " and resi 29 and name n )
force-constant= 1 -33 10 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 -64.6 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 -41.2 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 -66 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 -35 11 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 -66.7 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 -38.5 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 -65.1 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 -41.5 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 -69 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 -35 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 -74 18 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 -32 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 34 and name c )
SELRPN> (segi " " and resi 35 and name n )
SELRPN> (segi " " and resi 35 and name ca )
SELRPN> (segi " " and resi 35 and name c )
force-constant= 1 -67 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 35 and name n )
SELRPN> (segi " " and resi 35 and name ca )
SELRPN> (segi " " and resi 35 and name c )
SELRPN> (segi " " and resi 36 and name n )
force-constant= 1 -40 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 35 and name c )
SELRPN> (segi " " and resi 36 and name n )
SELRPN> (segi " " and resi 36 and name ca )
SELRPN> (segi " " and resi 36 and name c )
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 36 and name n )
SELRPN> (segi " " and resi 36 and name ca )
SELRPN> (segi " " and resi 36 and name c )
SELRPN> (segi " " and resi 37 and name n )
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 36 and name c )
SELRPN> (segi " " and resi 37 and name n )
SELRPN> (segi " " and resi 37 and name ca )
SELRPN> (segi " " and resi 37 and name c )
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 37 and name n )
SELRPN> (segi " " and resi 37 and name ca )
SELRPN> (segi " " and resi 37 and name c )
SELRPN> (segi " " and resi 38 and name n )
force-constant= 1 -36 14 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 -73 16 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 -31 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 -98 17 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 -3 24 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 -74 14 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 -30 17 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 -79 18 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 -23 22 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 -120 23 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= 1 133 20 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 -112 18 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= 1 131 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 47 and name c )
SELRPN> (segi " " and resi 48 and name n )
SELRPN> (segi " " and resi 48 and name ca )
SELRPN> (segi " " and resi 48 and name c )
force-constant= 1 -108 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 48 and name n )
SELRPN> (segi " " and resi 48 and name ca )
SELRPN> (segi " " and resi 48 and name c )
SELRPN> (segi " " and resi 49 and name n )
force-constant= 1 130 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 48 and name c )
SELRPN> (segi " " and resi 49 and name n )
SELRPN> (segi " " and resi 49 and name ca )
SELRPN> (segi " " and resi 49 and name c )
force-constant= 1 -128 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 49 and name n )
SELRPN> (segi " " and resi 49 and name ca )
SELRPN> (segi " " and resi 49 and name c )
SELRPN> (segi " " and resi 50 and name n )
force-constant= 1 150 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 49 and name c )
SELRPN> (segi " " and resi 50 and name n )
SELRPN> (segi " " and resi 50 and name ca )
SELRPN> (segi " " and resi 50 and name c )
force-constant= 1 -123 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 50 and name n )
SELRPN> (segi " " and resi 50 and name ca )
SELRPN> (segi " " and resi 50 and name c )
SELRPN> (segi " " and resi 51 and name n )
force-constant= 1 121 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 50 and name c )
SELRPN> (segi " " and resi 51 and name n )
SELRPN> (segi " " and resi 51 and name ca )
SELRPN> (segi " " and resi 51 and name c )
force-constant= 1 -110 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 51 and name n )
SELRPN> (segi " " and resi 51 and name ca )
SELRPN> (segi " " and resi 51 and name c )
SELRPN> (segi " " and resi 52 and name n )
force-constant= 1 146 23 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 56 and name c )
SELRPN> (segi " " and resi 57 and name n )
SELRPN> (segi " " and resi 57 and name ca )
SELRPN> (segi " " and resi 57 and name c )
force-constant= 1 -70 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 57 and name n )
SELRPN> (segi " " and resi 57 and name ca )
SELRPN> (segi " " and resi 57 and name c )
SELRPN> (segi " " and resi 58 and name n )
force-constant= 1 131 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 57 and name c )
SELRPN> (segi " " and resi 58 and name n )
SELRPN> (segi " " and resi 58 and name ca )
SELRPN> (segi " " and resi 58 and name c )
force-constant= 1 -94 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 58 and name n )
SELRPN> (segi " " and resi 58 and name ca )
SELRPN> (segi " " and resi 58 and name c )
SELRPN> (segi " " and resi 59 and name n )
force-constant= 1 -31 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 59 and name c )
SELRPN> (segi " " and resi 60 and name n )
SELRPN> (segi " " and resi 60 and name ca )
SELRPN> (segi " " and resi 60 and name c )
force-constant= 1 -112 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 60 and name n )
SELRPN> (segi " " and resi 60 and name ca )
SELRPN> (segi " " and resi 60 and name c )
SELRPN> (segi " " and resi 61 and name n )
force-constant= 1 132 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 61 and name c )
SELRPN> (segi " " and resi 62 and name n )
SELRPN> (segi " " and resi 62 and name ca )
SELRPN> (segi " " and resi 62 and name c )
force-constant= 1 93 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 62 and name n )
SELRPN> (segi " " and resi 62 and name ca )
SELRPN> (segi " " and resi 62 and name c )
SELRPN> (segi " " and resi 63 and name n )
force-constant= 1 8 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 66 and name c )
SELRPN> (segi " " and resi 67 and name n )
SELRPN> (segi " " and resi 67 and name ca )
SELRPN> (segi " " and resi 67 and name c )
force-constant= 1 -105 29 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 67 and name n )
SELRPN> (segi " " and resi 67 and name ca )
SELRPN> (segi " " and resi 67 and name c )
SELRPN> (segi " " and resi 68 and name n )
force-constant= 1 165 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 67 and name c )
SELRPN> (segi " " and resi 68 and name n )
SELRPN> (segi " " and resi 68 and name ca )
SELRPN> (segi " " and resi 68 and name c )
force-constant= 1 -61 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 68 and name n )
SELRPN> (segi " " and resi 68 and name ca )
SELRPN> (segi " " and resi 68 and name c )
SELRPN> (segi " " and resi 69 and name n )
force-constant= 1 -36 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 68 and name c )
SELRPN> (segi " " and resi 69 and name n )
SELRPN> (segi " " and resi 69 and name ca )
SELRPN> (segi " " and resi 69 and name c )
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 69 and name n )
SELRPN> (segi " " and resi 69 and name ca )
SELRPN> (segi " " and resi 69 and name c )
SELRPN> (segi " " and resi 70 and name n )
force-constant= 1 -37 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 69 and name c )
SELRPN> (segi " " and resi 70 and name n )
SELRPN> (segi " " and resi 70 and name ca )
SELRPN> (segi " " and resi 70 and name c )
force-constant= 1 -68 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 70 and name n )
SELRPN> (segi " " and resi 70 and name ca )
SELRPN> (segi " " and resi 70 and name c )
SELRPN> (segi " " and resi 71 and name n )
force-constant= 1 -29 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 70 and name c )
SELRPN> (segi " " and resi 71 and name n )
SELRPN> (segi " " and resi 71 and name ca )
SELRPN> (segi " " and resi 71 and name c )
force-constant= 1 -89 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 71 and name n )
SELRPN> (segi " " and resi 71 and name ca )
SELRPN> (segi " " and resi 71 and name c )
SELRPN> (segi " " and resi 72 and name n )
force-constant= 1 3 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 75 and name c )
SELRPN> (segi " " and resi 76 and name n )
SELRPN> (segi " " and resi 76 and name ca )
SELRPN> (segi " " and resi 76 and name c )
force-constant= 1 86 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 76 and name n )
SELRPN> (segi " " and resi 76 and name ca )
SELRPN> (segi " " and resi 76 and name c )
SELRPN> (segi " " and resi 77 and name n )
force-constant= 1 1 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 76 and name c )
SELRPN> (segi " " and resi 77 and name n )
SELRPN> (segi " " and resi 77 and name ca )
SELRPN> (segi " " and resi 77 and name c )
force-constant= 1 -90 28 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 77 and name n )
SELRPN> (segi " " and resi 77 and name ca )
SELRPN> (segi " " and resi 77 and name c )
SELRPN> (segi " " and resi 78 and name n )
force-constant= 1 137 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 77 and name c )
SELRPN> (segi " " and resi 78 and name n )
SELRPN> (segi " " and resi 78 and name ca )
SELRPN> (segi " " and resi 78 and name c )
force-constant= 1 -122 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 78 and name n )
SELRPN> (segi " " and resi 78 and name ca )
SELRPN> (segi " " and resi 78 and name c )
SELRPN> (segi " " and resi 79 and name n )
force-constant= 1 138 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 78 and name c )
SELRPN> (segi " " and resi 79 and name n )
SELRPN> (segi " " and resi 79 and name ca )
SELRPN> (segi " " and resi 79 and name c )
force-constant= 1 -114 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 79 and name n )
SELRPN> (segi " " and resi 79 and name ca )
SELRPN> (segi " " and resi 79 and name c )
SELRPN> (segi " " and resi 80 and name n )
force-constant= 1 125 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 79 and name c )
SELRPN> (segi " " and resi 80 and name n )
SELRPN> (segi " " and resi 80 and name ca )
SELRPN> (segi " " and resi 80 and name c )
force-constant= 1 -112 20 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 80 and name n )
SELRPN> (segi " " and resi 80 and name ca )
SELRPN> (segi " " and resi 80 and name c )
SELRPN> (segi " " and resi 81 and name n )
force-constant= 1 132 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 80 and name c )
SELRPN> (segi " " and resi 81 and name n )
SELRPN> (segi " " and resi 81 and name ca )
SELRPN> (segi " " and resi 81 and name c )
force-constant= 1 -112 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 81 and name n )
SELRPN> (segi " " and resi 81 and name ca )
SELRPN> (segi " " and resi 81 and name c )
SELRPN> (segi " " and resi 82 and name n )
force-constant= 1 132 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 81 and name c )
SELRPN> (segi " " and resi 82 and name n )
SELRPN> (segi " " and resi 82 and name ca )
SELRPN> (segi " " and resi 82 and name c )
force-constant= 1 -133 28 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 82 and name n )
SELRPN> (segi " " and resi 82 and name ca )
SELRPN> (segi " " and resi 82 and name c )
SELRPN> (segi " " and resi 83 and name n )
force-constant= 1 148 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 82 and name c )
SELRPN> (segi " " and resi 83 and name n )
SELRPN> (segi " " and resi 83 and name ca )
SELRPN> (segi " " and resi 83 and name c )
force-constant= 1 -92 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 83 and name n )
SELRPN> (segi " " and resi 83 and name ca )
SELRPN> (segi " " and resi 83 and name c )
SELRPN> (segi " " and resi 84 and name n )
force-constant= 1 126 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 84 and name c )
SELRPN> (segi " " and resi 85 and name n )
SELRPN> (segi " " and resi 85 and name ca )
SELRPN> (segi " " and resi 85 and name c )
force-constant= 1 -78 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 85 and name n )
SELRPN> (segi " " and resi 85 and name ca )
SELRPN> (segi " " and resi 85 and name c )
SELRPN> (segi " " and resi 86 and name n )
force-constant= 1 -9 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 85 and name c )
SELRPN> (segi " " and resi 86 and name n )
SELRPN> (segi " " and resi 86 and name ca )
SELRPN> (segi " " and resi 86 and name c )
force-constant= 1 -98 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 86 and name n )
SELRPN> (segi " " and resi 86 and name ca )
SELRPN> (segi " " and resi 86 and name c )
SELRPN> (segi " " and resi 87 and name n )
force-constant= 1 6 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 87 and name c )
SELRPN> (segi " " and resi 88 and name n )
SELRPN> (segi " " and resi 88 and name ca )
SELRPN> (segi " " and resi 88 and name c )
force-constant= 1 -82 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 88 and name n )
SELRPN> (segi " " and resi 88 and name ca )
SELRPN> (segi " " and resi 88 and name c )
SELRPN> (segi " " and resi 89 and name n )
force-constant= 1 142 18 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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ 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 1051 ==========
set-i-atoms
67 SER HG
set-j-atoms
70 ASP HN
R<average>= 4.547 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.817 E(NOE)= 33.363
NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 1 of 1732 NOEs
NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 1 of 1732 NOEs
X-PLOR>evaluate ($v_noe = $violations)
X-PLOR>print threshold=0.5 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 1051 ==========
set-i-atoms
67 SER HG
set-j-atoms
70 ASP HN
R<average>= 4.547 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.817 E(NOE)= 33.363
NOEPRI: RMS diff. = 0.026, #(violat.> 0.5)= 1 of 1732 NOEs
NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.5)= 1 of 1732 NOEs
X-PLOR>evaluate ($v_noe_0.5 = $violations)
X-PLOR>print threshold=0.4 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 1051 ==========
set-i-atoms
67 SER HG
set-j-atoms
70 ASP HN
R<average>= 4.547 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.817 E(NOE)= 33.363
NOEPRI: RMS diff. = 0.026, #(violat.> 0.4)= 1 of 1732 NOEs
NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.4)= 1 of 1732 NOEs
X-PLOR>evaluate ($v_noe_0.4 = $violations)
X-PLOR>print threshold=0.3 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 122 ==========
set-i-atoms
56 GLN HN
set-j-atoms
56 GLN HB1
R<average>= 3.901 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.321 E(NOE)= 5.150
========== spectrum 1 restraint 1051 ==========
set-i-atoms
67 SER HG
set-j-atoms
70 ASP HN
R<average>= 4.547 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.817 E(NOE)= 33.363
NOEPRI: RMS diff. = 0.026, #(violat.> 0.3)= 2 of 1732 NOEs
NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.3)= 2 of 1732 NOEs
X-PLOR>evaluate ($v_noe_0.3 = $violations)
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 120 ==========
set-i-atoms
56 GLN HN
set-j-atoms
56 GLN HB2
R<average>= 3.796 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.216 E(NOE)= 2.331
========== spectrum 1 restraint 122 ==========
set-i-atoms
56 GLN HN
set-j-atoms
56 GLN HB1
R<average>= 3.901 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.321 E(NOE)= 5.150
========== spectrum 1 restraint 1051 ==========
set-i-atoms
67 SER HG
set-j-atoms
70 ASP HN
R<average>= 4.547 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.817 E(NOE)= 33.363
NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 3 of 1732 NOEs
NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.2)= 3 of 1732 NOEs
X-PLOR>evaluate ($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 25 ==========
set-i-atoms
12 ASN HN
set-j-atoms
12 ASN HB2
R<average>= 3.665 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.145 E(NOE)= 1.052
========== spectrum 1 restraint 27 ==========
set-i-atoms
13 ALA HN
set-j-atoms
13 ALA HA
R<average>= 2.914 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.114 E(NOE)= 0.644
========== spectrum 1 restraint 91 ==========
set-i-atoms
45 SER HN
set-j-atoms
45 SER HB1
R<average>= 3.385 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.115 E(NOE)= 0.667
========== spectrum 1 restraint 120 ==========
set-i-atoms
56 GLN HN
set-j-atoms
56 GLN HB2
R<average>= 3.796 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.216 E(NOE)= 2.331
========== spectrum 1 restraint 122 ==========
set-i-atoms
56 GLN HN
set-j-atoms
56 GLN HB1
R<average>= 3.901 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.321 E(NOE)= 5.150
========== spectrum 1 restraint 166 ==========
set-i-atoms
83 ASP HN
set-j-atoms
83 ASP HB2
R<average>= 3.375 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.105 E(NOE)= 0.551
========== spectrum 1 restraint 168 ==========
set-i-atoms
83 ASP HN
set-j-atoms
83 ASP HB1
R<average>= 3.385 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.115 E(NOE)= 0.661
========== spectrum 1 restraint 685 ==========
set-i-atoms
48 ILE HN
set-j-atoms
61 LEU HN
R<average>= 4.818 NOE= 0.00 (- 0.00/+ 4.69) Delta= -0.128 E(NOE)= 0.823
========== spectrum 1 restraint 758 ==========
set-i-atoms
10 THR HN
set-j-atoms
79 ILE HN
R<average>= 4.338 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.108 E(NOE)= 0.589
========== spectrum 1 restraint 760 ==========
set-i-atoms
52 ASP HN
set-j-atoms
52 ASP HB2
R<average>= 3.542 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.122 E(NOE)= 0.739
========== spectrum 1 restraint 772 ==========
set-i-atoms
55 ASP HN
set-j-atoms
55 ASP HB1
R<average>= 3.734 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.154 E(NOE)= 1.183
========== spectrum 1 restraint 865 ==========
set-i-atoms
50 LEU HN
set-j-atoms
59 GLY HN
R<average>= 4.059 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.139 E(NOE)= 0.963
========== spectrum 1 restraint 882 ==========
set-i-atoms
67 SER HN
set-j-atoms
69 LYS HN
R<average>= 4.623 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.113 E(NOE)= 0.637
========== spectrum 1 restraint 895 ==========
set-i-atoms
35 LEU HA
set-j-atoms
39 VAL HN
R<average>= 4.197 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.127 E(NOE)= 0.809
========== spectrum 1 restraint 945 ==========
set-i-atoms
6 ASP HN
set-j-atoms
7 LEU HG
R<average>= 5.666 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.166 E(NOE)= 1.370
========== spectrum 1 restraint 1051 ==========
set-i-atoms
67 SER HG
set-j-atoms
70 ASP HN
R<average>= 4.547 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.817 E(NOE)= 33.363
NOEPRI: RMS diff. = 0.026, #(violat.> 0.1)= 16 of 1732 NOEs
NOEPRI: RMS diff. class NIL = 0.026, #(viol.> 0.1)= 16 of 1732 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= 114
overall scale = 200.0000
Number of dihedral angle restraints= 114
Number of violations greater than 5.000: 0
RMS deviation= 0.404
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 ( $label = "NOT ACCEPTED" )
X-PLOR>end if
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*}
X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>constraints interaction
SELRPN> (not resname TIP* and not resname ANI)
SELRPN> (not resname TIP* and not resname ANI)
CONS>end
X-PLOR>
X-PLOR>print thres=0.05 bonds
(atom-i |atom-j ) dist. equil. delta energy const.
( 5 CD1 | 5 CE1 ) 1.440 1.382 0.058 3.320 1000.000
( 5 CD2 | 5 CE2 ) 1.440 1.382 0.058 3.320 1000.000
( 22 CD1 | 22 CE1 ) 1.440 1.382 0.058 3.413 1000.000
( 22 CD2 | 22 CE2 ) 1.440 1.382 0.058 3.331 1000.000
( 47 NE | 47 HE ) 1.122 0.980 0.142 20.030 1000.000
( 74 NE | 74 HE ) 1.258 0.980 0.278 77.512 1000.000
( 77 CD1 | 77 CE1 ) 1.440 1.382 0.058 3.378 1000.000
( 77 CD2 | 77 CE2 ) 1.440 1.382 0.058 3.377 1000.000
( 78 NE | 78 HE ) 1.288 0.980 0.308 94.861 1000.000
Number of violations greater 0.050: 9
RMS deviation= 0.014
X-PLOR>evaluate ($rms_bonds=$result)
X-PLOR>print thres=5. angles
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
( 2 CA | 2 CB | 2 OG1 ) 104.126 109.600 -5.474 4.564 500.000
( 2 OG1 | 2 CB | 2 CG2 ) 104.082 109.300 -5.218 4.146 500.000
( 10 CA | 10 CB | 10 OG1 ) 104.106 109.600 -5.494 4.598 500.000
( 10 OG1 | 10 CB | 10 CG2 ) 104.069 109.300 -5.231 4.167 500.000
( 11 CA | 11 CB | 11 OG1 ) 104.122 109.600 -5.478 4.571 500.000
( 11 OG1 | 11 CB | 11 CG2 ) 104.069 109.300 -5.231 4.168 500.000
( 14 CA | 14 CB | 14 OG1 ) 104.108 109.600 -5.492 4.594 500.000
( 14 OG1 | 14 CB | 14 CG2 ) 104.103 109.300 -5.197 4.113 500.000
( 41 CA | 41 CB | 41 OG1 ) 104.122 109.600 -5.478 4.570 500.000
( 41 OG1 | 41 CB | 41 CG2 ) 104.083 109.300 -5.217 4.145 500.000
( 42 CA | 42 CB | 42 OG1 ) 104.101 109.600 -5.499 4.606 500.000
( 42 OG1 | 42 CB | 42 CG2 ) 104.134 109.300 -5.166 4.064 500.000
( 47 CD | 47 NE | 47 HE ) 87.399 118.099 -30.700 143.550 500.000
( 47 HE | 47 NE | 47 CZ ) 148.435 119.249 29.186 129.741 500.000
( 62 CA | 62 CB | 62 OG1 ) 104.126 109.600 -5.474 4.565 500.000
( 62 OG1 | 62 CB | 62 CG2 ) 104.080 109.300 -5.220 4.150 500.000
( 74 CD | 74 NE | 74 HE ) 96.942 118.099 -21.156 68.173 500.000
( 74 HE | 74 NE | 74 CZ ) 138.612 119.249 19.363 57.103 500.000
( 78 CD | 78 NE | 78 HE ) 95.862 118.099 -22.237 75.312 500.000
( 78 HE | 78 NE | 78 CZ ) 139.548 119.249 20.299 62.759 500.000
( 85 CA | 85 CB | 85 OG1 ) 104.155 109.600 -5.445 4.515 500.000
( 85 OG1 | 85 CB | 85 CG2 ) 104.052 109.300 -5.248 4.195 500.000
Number of violations greater 5.000: 22
RMS deviation= 1.659
X-PLOR>evaluate ($rms_angles=$result)
X-PLOR>print thres=5. impropers
(atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period
( 74 CZ | 74 NH2 | 74 HE | 74 NE ) -147.913 -0.012 147.901 3331.697 500.000 0
Number of violations greater 5.000: 1
RMS deviation= 5.677
X-PLOR>evaluate ($rms_impropers=$result)
X-PLOR>
X-PLOR>energy end
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 7752 exclusions, 3543 interactions(1-4) and 4209 GB exclusions
NBONDS: found 144167 intra-atom interactions
--------------- cycle= 1 --------------------------------------------------
| Etotal =2679.761 grad(E)=309.876 E(BOND)=268.058 E(ANGL)=1058.918 |
| E(DIHE)=637.746 E(IMPR)=3347.390 E(VDW )=128.235 E(ELEC)=-2822.324 |
| E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=60.606 |
| 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= 1501944 current use= 822672
X-PLOR: total CPU time= 1.6600 s
X-PLOR: entry time at 18:01:37 3-Mar-04
X-PLOR: exit time at 18:01:39 3-Mar-04