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: 19-Jan-06 22:58:22
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_2.pdb" )
EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:1xxx_2.pdb" (string)
X-PLOR>
X-PLOR>{* output coordinate file(s) *}
X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:analyzed_2.pdb" )
EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:analyzed_2.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/at5g39720/9valid/58g/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:19-Jan-06 22:26:23 created by user:
XPLOR: current counts (number in parenthesis is maximum)
NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000)
NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000)
NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000)
NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000)
NNB= 984(MAXNB= 30000)
STRUcture> end
X-PLOR>topology @$solvent_topology end
ASSFIL: file /u/francis/waterrefine/toppar/topallhdg5.3.sol opened.
RTFRDR>remarks TOPH19.SOL
RTFRDR>remarks ==========
RTFRDR>remarks topology file for solvent molecules
RTFRDR>remarks water models available: TIP3P model
RTFRDR>
RTFRDR>set echo=false end
RTFRDR> end
X-PLOR>parameter @$par.1 @$par.2 end
ASSFIL: file /u/francis/waterrefine/toppar/parallhdg5.3.pro opened.
PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations
PARRDR>! and standard topology.
PARRDR>
PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01
PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00
PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01
PARRDR>remark Geometric energy function parameters for distance geometry and
PARRDR>remark simulated annealing.
PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg
PARRDR>remark Modifications: Mark A. Williams, UCL London
PARRDR>
PARRDR>set echo off message off end
PARRDR> end
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>parameter
PARRDR> nbonds
NBDSET> nbxmod=5 atom cdiel shift
NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25
NBDSET> wmin=0.5
NBDSET> tolerance 0.5
NBDSET> end
PARRDR>end
X-PLOR>
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*========================= READ THE COORDINATES ===========================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>coor @@$pdb.in.file.1
COOR>REMARK FILENAME="1xxx_2_cns.pdb"
COOR>REMARK coordinates built for more than 100 hundred atoms
COOR>REMARK DATE:19-Jan-06 22:35:56 created by user: lytle
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 55.665 -32.642 -54.878 1.00 37.31
COOR>ATOM 2 HA2 GLY 1 54.520 -33.770 -55.588 1.00 37.31
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 temp.all (AQUA version 3.2)
NOE>
NOE>assign (resid 15 and name HN ) (resid 15 and name HB1 ) 0.000 0.000 3.430
NOE>assign (resid 50 and name HD# ) (resid 63 and name HB ) 0.000 0.000 4.640
NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.430
NOE>assign (resid 15 and name HA ) (resid 15 and name HD2# ) 0.000 0.000 3.140
NOE>assign (resid 16 and name HA ) (resid 17 and name HN ) 0.000 0.000 2.900
NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 3.320
NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.130
NOE>assign (resid 17 and name HB2 ) (resid 78 and name HA1 ) 0.000 0.000 4.760
NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD1# ) 0.000 0.000 3.900
NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.380
NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD2# ) 0.000 0.000 3.900
NOE>assign (resid 17 and name HB2 ) (resid 78 and name HA1 ) 0.000 0.000 4.760
NOE>assign (resid 17 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 5.500
NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD1# ) 0.000 0.000 3.900
NOE>assign (resid 17 and name HB1 ) (resid 78 and name HA1 ) 0.000 0.000 4.760
NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.380
NOE>assign (resid 17 and name HB1 ) (resid 78 and name HA1 ) 0.000 0.000 4.760
NOE>assign (resid 17 and name HA ) (resid 17 and name HD2# ) 0.000 0.000 4.440
NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD2# ) 0.000 0.000 3.900
NOE>assign (resid 17 and name HD2# ) (resid 18 and name HN ) 0.000 0.000 4.630
NOE>assign (resid 17 and name HN ) (resid 17 and name HD2# ) 0.000 0.000 4.200
NOE>assign (resid 19 and name HA ) (resid 20 and name HB ) 0.000 0.000 4.670
NOE>assign (resid 19 and name HA ) (resid 77 and name HA ) 0.000 0.000 4.500
NOE>assign (resid 19 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.510
NOE>assign (resid 18 and name HN ) (resid 19 and name HA ) 0.000 0.000 5.290
NOE>assign (resid 20 and name HN ) (resid 20 and name HB ) 0.000 0.000 3.990
NOE>assign (resid 32 and name HN ) (resid 32 and name HB ) 0.000 0.000 3.450
NOE>assign (resid 32 and name HB ) (resid 33 and name HN ) 0.000 0.000 3.930
NOE>assign (resid 32 and name HN ) (resid 32 and name HG12 ) 0.000 0.000 4.390
NOE>assign (resid 33 and name HN ) (resid 33 and name HB1 ) 0.000 0.000 3.620
NOE>assign (resid 34 and name HN ) (resid 34 and name HB ) 0.000 0.000 3.560
NOE>assign (resid 86 and name HA ) (resid 89 and name HB# ) 0.000 0.000 3.590
NOE>assign (resid 39 and name HA ) (resid 40 and name HD2 ) 0.000 0.000 3.770
NOE>assign (resid 39 and name HA ) (resid 40 and name HD1 ) 0.000 0.000 3.770
NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD1 ) 0.000 0.000 3.690
NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.390
NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.420
NOE>assign (resid 42 and name HG2# ) (resid 43 and name HA ) 0.000 0.000 3.660
NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.520
NOE>assign (resid 45 and name HA ) (resid 104 and name HA ) 0.000 0.000 3.980
NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.420
NOE>assign (resid 21 and name HD# ) (resid 45 and name HB# ) 0.000 0.000 3.790
NOE>assign (resid 44 and name HA ) (resid 45 and name HB# ) 0.000 0.000 4.190
NOE>assign (resid 45 and name HB# ) (resid 104 and name HA ) 0.000 0.000 3.580
NOE>assign (resid 45 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 3.850
NOE>assign (resid 48 and name HD1 ) (resid 102 and name HG2# ) 0.000 0.000 4.620
NOE>assign (resid 22 and name HG1# ) (resid 26 and name HB1 ) 0.000 0.000 4.340
NOE>assign (resid 22 and name HG2# ) (resid 27 and name HA ) 0.000 0.000 4.410
NOE>assign (resid 26 and name HN ) (resid 27 and name HA ) 0.000 0.000 5.380
NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 3.870
NOE>assign (resid 52 and name HA ) (resid 63 and name HA ) 0.000 0.000 4.420
NOE>assign (resid 50 and name HA ) (resid 65 and name HA ) 0.000 0.000 3.920
NOE>assign (resid 50 and name HD# ) (resid 65 and name HA ) 0.000 0.000 4.960
NOE>assign (resid 50 and name HN ) (resid 65 and name HA ) 0.000 0.000 4.780
NOE>assign (resid 41 and name HG2 ) (resid 42 and name HN ) 0.000 0.000 4.280
NOE>assign (resid 69 and name HA1 ) (resid 70 and name HN ) 0.000 0.000 3.510
NOE>assign (resid 47 and name HB1 ) (resid 71 and name HB ) 0.000 0.000 4.350
NOE>assign (resid 71 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 3.360
NOE>assign (resid 79 and name HG1# ) (resid 80 and name HN ) 0.000 0.000 4.130
NOE>assign (resid 79 and name HA ) (resid 79 and name HG1# ) 0.000 0.000 3.610
NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 3.550
NOE>assign (resid 74 and name HB2 ) (resid 75 and name HN ) 0.000 0.000 4.760
NOE>assign (resid 74 and name HB1 ) (resid 75 and name HN ) 0.000 0.000 4.760
NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 4.150
NOE>assign (resid 20 and name HN ) (resid 75 and name HG1# ) 0.000 0.000 4.660
NOE>assign (resid 75 and name HN ) (resid 75 and name HG2# ) 0.000 0.000 4.100
NOE>assign (resid 75 and name HA ) (resid 75 and name HG2# ) 0.000 0.000 3.830
NOE>assign (resid 17 and name HD2# ) (resid 78 and name HA1 ) 0.000 0.000 3.970
NOE>assign (resid 84 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.410
NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD2# ) 0.000 0.000 4.080
NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD1# ) 0.000 0.000 4.080
NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD2# ) 0.000 0.000 4.080
NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD1# ) 0.000 0.000 4.080
NOE>assign (resid 84 and name HD2# ) (resid 97 and name HD1 ) 0.000 0.000 4.820
NOE>assign (resid 85 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.170
NOE>assign (resid 85 and name HN ) (resid 85 and name HG2 ) 0.000 0.000 4.150
NOE>assign (resid 133 and name HN ) (resid 133 and name HG2 ) 0.000 0.000 3.790
NOE>assign (resid 87 and name HA ) (resid 87 and name HD1# ) 0.000 0.000 4.260
NOE>assign (resid 35 and name HE# ) (resid 87 and name HA ) 0.000 0.000 3.520
NOE>assign (resid 87 and name HA ) (resid 90 and name HG2# ) 0.000 0.000 4.450
NOE>assign (resid 87 and name HA ) (resid 87 and name HD2# ) 0.000 0.000 4.260
NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 3.260
NOE>assign (resid 99 and name HA ) (resid 114 and name HA ) 0.000 0.000 3.870
NOE>assign (resid 98 and name HA ) (resid 99 and name HA ) 0.000 0.000 4.630
NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.110
NOE>assign (resid 100 and name HB ) (resid 101 and name HN ) 0.000 0.000 3.570
NOE>assign (resid 100 and name HA ) (resid 100 and name HG2# ) 0.000 0.000 4.160
NOE>assign (resid 99 and name HA ) (resid 100 and name HG2# ) 0.000 0.000 4.660
NOE>assign (resid 101 and name HA1 ) (resid 112 and name HA ) 0.000 0.000 4.360
NOE>assign (resid 102 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 3.940
NOE>assign (resid 102 and name HG2# ) (resid 115 and name HB ) 0.000 0.000 4.440
NOE>assign (resid 103 and name HA ) (resid 110 and name HA ) 0.000 0.000 3.830
NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 3.690
NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700
NOE>assign (resid 41 and name HA ) (resid 41 and name HG1 ) 0.000 0.000 3.870
NOE>assign (resid 111 and name HB2 ) (resid 112 and name HN ) 0.000 0.000 4.110
NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB1 ) 0.000 0.000 3.600
NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 4.140
NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.480
NOE>assign (resid 102 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.680
NOE>assign (resid 101 and name HA1 ) (resid 112 and name HA ) 0.000 0.000 4.360
NOE>assign (resid 113 and name HB ) (resid 114 and name HN ) 0.000 0.000 3.860
NOE>assign (resid 113 and name HN ) (resid 113 and name HG2# ) 0.000 0.000 3.940
NOE>assign (resid 20 and name HA ) (resid 114 and name HB2 ) 0.000 0.000 5.200
NOE>assign (resid 20 and name HA ) (resid 114 and name HB1 ) 0.000 0.000 5.200
NOE>assign (resid 114 and name HB1 ) (resid 115 and name HN ) 0.000 0.000 4.090
NOE>assign (resid 64 and name HA ) (resid 117 and name HG2 ) 0.000 0.000 4.900
NOE>assign (resid 117 and name HG2 ) (resid 118 and name HN ) 0.000 0.000 4.670
NOE>assign (resid 50 and name HE# ) (resid 117 and name HG2 ) 0.000 0.000 5.140
NOE>assign (resid 132 and name HA ) (resid 134 and name HN ) 0.000 0.000 4.490
NOE>assign (resid 137 and name HA ) (resid 137 and name HG2 ) 0.000 0.000 3.910
NOE>assign (resid 137 and name HA ) (resid 137 and name HG1 ) 0.000 0.000 3.910
NOE>assign (resid 138 and name HB2 ) (resid 139 and name HN ) 0.000 0.000 4.560
NOE>assign (resid 135 and name HA ) (resid 138 and name HB2 ) 0.000 0.000 5.440
NOE>assign (resid 138 and name HB1 ) (resid 139 and name HN ) 0.000 0.000 4.560
NOE>assign (resid 135 and name HA ) (resid 138 and name HB1 ) 0.000 0.000 5.440
NOE>assign (resid 138 and name HN ) (resid 138 and name HG ) 0.000 0.000 4.050
NOE>assign (resid 144 and name HG2# ) (resid 145 and name HA ) 0.000 0.000 4.270
NOE>assign (resid 152 and name HN ) (resid 152 and name HG2 ) 0.000 0.000 4.140
NOE>assign (resid 41 and name HA ) (resid 41 and name HG2 ) 0.000 0.000 3.870
NOE>assign (resid 147 and name HA ) (resid 150 and name HB ) 0.000 0.000 4.050
NOE>assign (resid 147 and name HA ) (resid 150 and name HD1# ) 0.000 0.000 4.010
NOE>assign (resid 144 and name HG2# ) (resid 148 and name HA ) 0.000 0.000 3.770
NOE>assign (resid 150 and name HN ) (resid 150 and name HB ) 0.000 0.000 3.660
NOE>assign (resid 150 and name HB ) (resid 151 and name HN ) 0.000 0.000 4.050
NOE>assign (resid 77 and name HN ) (resid 77 and name HG2 ) 0.000 0.000 3.770
NOE>assign (resid 172 and name HA ) (resid 173 and name HN ) 0.000 0.000 3.280
NOE>assign (resid 47 and name HD1# ) (resid 50 and name HE# ) 0.000 0.000 4.620
NOE>assign (resid 47 and name HN ) (resid 47 and name HD1# ) 0.000 0.000 4.780
NOE>assign (resid 22 and name HB ) (resid 26 and name HB2 ) 0.000 0.000 4.640
NOE>assign (resid 22 and name HB ) (resid 26 and name HB1 ) 0.000 0.000 4.640
NOE>assign (resid 22 and name HG1# ) (resid 27 and name HA ) 0.000 0.000 4.410
NOE>assign (resid 22 and name HG1# ) (resid 26 and name HB2 ) 0.000 0.000 4.340
NOE>assign (resid 138 and name HA ) (resid 138 and name HD1# ) 0.000 0.000 4.090
NOE>assign (resid 15 and name HA ) (resid 15 and name HD1# ) 0.000 0.000 3.140
NOE>assign (resid 20 and name HA ) (resid 20 and name HG1# ) 0.000 0.000 3.550
NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.550
NOE>assign (resid 31 and name HA ) (resid 31 and name HG1# ) 0.000 0.000 3.630
NOE>assign (resid 26 and name HA ) (resid 32 and name HD1# ) 0.000 0.000 3.910
NOE>assign (resid 32 and name HG2# ) (resid 32 and name HD1# ) 0.000 0.000 2.990
NOE>assign (resid 32 and name HG2# ) (resid 39 and name HA ) 0.000 0.000 3.980
NOE>assign (resid 34 and name HN ) (resid 34 and name HG1# ) 0.000 0.000 3.880
NOE>assign (resid 34 and name HA ) (resid 34 and name HG1# ) 0.000 0.000 3.120
NOE>assign (resid 39 and name HA ) (resid 39 and name HG2# ) 0.000 0.000 2.850
NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.220
NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD2 ) 0.000 0.000 3.790
NOE>assign (resid 42 and name HN ) (resid 42 and name HG12 ) 0.000 0.000 4.750
NOE>assign (resid 42 and name HA ) (resid 42 and name HG11 ) 0.000 0.000 4.230
NOE>assign (resid 42 and name HN ) (resid 42 and name HG11 ) 0.000 0.000 4.750
NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.530
NOE>assign (resid 47 and name HB1 ) (resid 102 and name HG2# ) 0.000 0.000 4.840
NOE>assign (resid 47 and name HA ) (resid 47 and name HD2# ) 0.000 0.000 4.690
NOE>assign (resid 47 and name HD2# ) (resid 50 and name HE# ) 0.000 0.000 4.620
NOE>assign (resid 47 and name HD2# ) (resid 50 and name HD# ) 0.000 0.000 4.040
NOE>assign (resid 29 and name HD2 ) (resid 30 and name HN ) 0.000 0.000 4.830
NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.270
NOE>assign (resid 47 and name HG ) (resid 50 and name HB2 ) 0.000 0.000 5.060
NOE>assign (resid 50 and name HB2 ) (resid 63 and name HB ) 0.000 0.000 5.470
NOE>assign (resid 50 and name HB2 ) (resid 63 and name HG2# ) 0.000 0.000 4.820
NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570
NOE>assign (resid 28 and name HA ) (resid 29 and name HD2 ) 0.000 0.000 3.490
NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 4.190
NOE>assign (resid 27 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 5.030
NOE>assign (resid 63 and name HB ) (resid 64 and name HN ) 0.000 0.000 4.250
NOE>assign (resid 52 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 3.770
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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 11 and name c )
SELRPN> (segi " " and resi 12 and name n )
SELRPN> (segi " " and resi 12 and name ca )
SELRPN> (segi " " and resi 12 and name c )
force-constant= 1 -71 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 12 and name n )
SELRPN> (segi " " and resi 12 and name ca )
SELRPN> (segi " " and resi 12 and name c )
SELRPN> (segi " " and resi 13 and name n )
force-constant= 1 -33 22 2
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 -101 19 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= 1 138 15 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 -128 12 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= 1 149 10 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 -118 25 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= 1 141 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 -122 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= 1 134 10 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 -112 17 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= 1 136 12 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 -70 11 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 -22 14 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 -31 6 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 -38 10 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 -67 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 -42 12 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 -63 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 -45 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 -64 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 -42 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 -71 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 -41 10 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 -68 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 -25 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= 1 133 17 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 -83 26 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= 1 120 20 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 -113 15 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= 1 133 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 -120 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= 1 133 13 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 -96 19 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= 1 133 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 -133 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= 1 146 13 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 -113 21 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= 1 128 10 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 -115 16 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= 1 119 25 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= 1 142 9 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 -127 24 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= 1 159 15 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 -153 12 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= 1 154 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 51 and name c )
SELRPN> (segi " " and resi 52 and name n )
SELRPN> (segi " " and resi 52 and name ca )
SELRPN> (segi " " and resi 52 and name c )
force-constant= 1 -116 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 52 and name n )
SELRPN> (segi " " and resi 52 and name ca )
SELRPN> (segi " " and resi 52 and name c )
SELRPN> (segi " " and resi 53 and name n )
force-constant= 1 138 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 52 and name c )
SELRPN> (segi " " and resi 53 and name n )
SELRPN> (segi " " and resi 53 and name ca )
SELRPN> (segi " " and resi 53 and name c )
force-constant= 1 -127 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 53 and name n )
SELRPN> (segi " " and resi 53 and name ca )
SELRPN> (segi " " and resi 53 and name c )
SELRPN> (segi " " and resi 54 and name n )
force-constant= 1 152 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 53 and name c )
SELRPN> (segi " " and resi 54 and name n )
SELRPN> (segi " " and resi 54 and name ca )
SELRPN> (segi " " and resi 54 and name c )
force-constant= 1 -124 34 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 54 and name n )
SELRPN> (segi " " and resi 54 and name ca )
SELRPN> (segi " " and resi 54 and name c )
SELRPN> (segi " " and resi 55 and name n )
force-constant= 1 146 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 58 and name c )
SELRPN> (segi " " and resi 59 and name n )
SELRPN> (segi " " and resi 59 and name ca )
SELRPN> (segi " " and resi 59 and name c )
force-constant= 1 -132 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 59 and name n )
SELRPN> (segi " " and resi 59 and name ca )
SELRPN> (segi " " and resi 59 and name c )
SELRPN> (segi " " and resi 60 and name n )
force-constant= 1 145 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 63 and name c )
SELRPN> (segi " " and resi 64 and name n )
SELRPN> (segi " " and resi 64 and name ca )
SELRPN> (segi " " and resi 64 and name c )
force-constant= 1 -136 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 64 and name n )
SELRPN> (segi " " and resi 64 and name ca )
SELRPN> (segi " " and resi 64 and name c )
SELRPN> (segi " " and resi 65 and name n )
force-constant= 1 156 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 65 and name c )
SELRPN> (segi " " and resi 66 and name n )
SELRPN> (segi " " and resi 66 and name ca )
SELRPN> (segi " " and resi 66 and name c )
force-constant= 1 -100 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 66 and name n )
SELRPN> (segi " " and resi 66 and name ca )
SELRPN> (segi " " and resi 66 and name c )
SELRPN> (segi " " and resi 67 and name n )
force-constant= 1 123 24 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 -63 10 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 -25 11 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 -135 25 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= 1 146 18 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 -129 15 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= 1 131 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 71 and name c )
SELRPN> (segi " " and resi 72 and name n )
SELRPN> (segi " " and resi 72 and name ca )
SELRPN> (segi " " and resi 72 and name c )
force-constant= 1 -101 25 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 72 and name n )
SELRPN> (segi " " and resi 72 and name ca )
SELRPN> (segi " " and resi 72 and name c )
SELRPN> (segi " " and resi 73 and name n )
force-constant= 1 141 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 73 and name c )
SELRPN> (segi " " and resi 74 and name n )
SELRPN> (segi " " and resi 74 and name ca )
SELRPN> (segi " " and resi 74 and name c )
force-constant= 1 -134 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 74 and name n )
SELRPN> (segi " " and resi 74 and name ca )
SELRPN> (segi " " and resi 74 and name c )
SELRPN> (segi " " and resi 75 and name n )
force-constant= 1 155 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 74 and name c )
SELRPN> (segi " " and resi 75 and name n )
SELRPN> (segi " " and resi 75 and name ca )
SELRPN> (segi " " and resi 75 and name c )
force-constant= 1 -124 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 75 and name n )
SELRPN> (segi " " and resi 75 and name ca )
SELRPN> (segi " " and resi 75 and name c )
SELRPN> (segi " " and resi 76 and name n )
force-constant= 1 133 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 -106 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= 1 116 12 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 -100 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= 1 149 29 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 -90 16 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= 1 170 10 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 -59 10 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 -37 10 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 -65 10 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 -41 10 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 -68 10 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 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 83 and name c )
SELRPN> (segi " " and resi 84 and name n )
SELRPN> (segi " " and resi 84 and name ca )
SELRPN> (segi " " and resi 84 and name c )
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 84 and name n )
SELRPN> (segi " " and resi 84 and name ca )
SELRPN> (segi " " and resi 84 and name c )
SELRPN> (segi " " and resi 85 and name n )
force-constant= 1 -41 10 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 -64 10 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 -40 10 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 -65 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 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 86 and name c )
SELRPN> (segi " " and resi 87 and name n )
SELRPN> (segi " " and resi 87 and name ca )
SELRPN> (segi " " and resi 87 and name c )
force-constant= 1 -62 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 87 and name n )
SELRPN> (segi " " and resi 87 and name ca )
SELRPN> (segi " " and resi 87 and name c )
SELRPN> (segi " " and resi 88 and name n )
force-constant= 1 -41 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 -63 10 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 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 88 and name c )
SELRPN> (segi " " and resi 89 and name n )
SELRPN> (segi " " and resi 89 and name ca )
SELRPN> (segi " " and resi 89 and name c )
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 89 and name n )
SELRPN> (segi " " and resi 89 and name ca )
SELRPN> (segi " " and resi 89 and name c )
SELRPN> (segi " " and resi 90 and name n )
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 89 and name c )
SELRPN> (segi " " and resi 90 and name n )
SELRPN> (segi " " and resi 90 and name ca )
SELRPN> (segi " " and resi 90 and name c )
force-constant= 1 -62 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 90 and name n )
SELRPN> (segi " " and resi 90 and name ca )
SELRPN> (segi " " and resi 90 and name c )
SELRPN> (segi " " and resi 91 and name n )
force-constant= 1 -45 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 90 and name c )
SELRPN> (segi " " and resi 91 and name n )
SELRPN> (segi " " and resi 91 and name ca )
SELRPN> (segi " " and resi 91 and name c )
force-constant= 1 -67 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 91 and name n )
SELRPN> (segi " " and resi 91 and name ca )
SELRPN> (segi " " and resi 91 and name c )
SELRPN> (segi " " and resi 92 and name n )
force-constant= 1 -34 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 91 and name c )
SELRPN> (segi " " and resi 92 and name n )
SELRPN> (segi " " and resi 92 and name ca )
SELRPN> (segi " " and resi 92 and name c )
force-constant= 1 -75 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 92 and name n )
SELRPN> (segi " " and resi 92 and name ca )
SELRPN> (segi " " and resi 92 and name c )
SELRPN> (segi " " and resi 93 and name n )
force-constant= 1 -33 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 92 and name c )
SELRPN> (segi " " and resi 93 and name n )
SELRPN> (segi " " and resi 93 and name ca )
SELRPN> (segi " " and resi 93 and name c )
force-constant= 1 -72 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 93 and name n )
SELRPN> (segi " " and resi 93 and name ca )
SELRPN> (segi " " and resi 93 and name c )
SELRPN> (segi " " and resi 94 and name n )
force-constant= 1 -35 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 94 and name c )
SELRPN> (segi " " and resi 95 and name n )
SELRPN> (segi " " and resi 95 and name ca )
SELRPN> (segi " " and resi 95 and name c )
force-constant= 1 -123 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 95 and name n )
SELRPN> (segi " " and resi 95 and name ca )
SELRPN> (segi " " and resi 95 and name c )
SELRPN> (segi " " and resi 96 and name n )
force-constant= 1 155 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 95 and name c )
SELRPN> (segi " " and resi 96 and name n )
SELRPN> (segi " " and resi 96 and name ca )
SELRPN> (segi " " and resi 96 and name c )
force-constant= 1 -141 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 96 and name n )
SELRPN> (segi " " and resi 96 and name ca )
SELRPN> (segi " " and resi 96 and name c )
SELRPN> (segi " " and resi 97 and name n )
force-constant= 1 146 17 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 96 and name c )
SELRPN> (segi " " and resi 97 and name n )
SELRPN> (segi " " and resi 97 and name ca )
SELRPN> (segi " " and resi 97 and name c )
force-constant= 1 -100 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 97 and name n )
SELRPN> (segi " " and resi 97 and name ca )
SELRPN> (segi " " and resi 97 and name c )
SELRPN> (segi " " and resi 98 and name n )
force-constant= 1 125 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 97 and name c )
SELRPN> (segi " " and resi 98 and name n )
SELRPN> (segi " " and resi 98 and name ca )
SELRPN> (segi " " and resi 98 and name c )
force-constant= 1 -122 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 98 and name n )
SELRPN> (segi " " and resi 98 and name ca )
SELRPN> (segi " " and resi 98 and name c )
SELRPN> (segi " " and resi 99 and name n )
force-constant= 1 145 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 98 and name c )
SELRPN> (segi " " and resi 99 and name n )
SELRPN> (segi " " and resi 99 and name ca )
SELRPN> (segi " " and resi 99 and name c )
force-constant= 1 -99 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 99 and name n )
SELRPN> (segi " " and resi 99 and name ca )
SELRPN> (segi " " and resi 99 and name c )
SELRPN> (segi " " and resi 100 and name n )
force-constant= 1 133 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 99 and name c )
SELRPN> (segi " " and resi 100 and name n )
SELRPN> (segi " " and resi 100 and name ca )
SELRPN> (segi " " and resi 100 and name c )
force-constant= 1 -135 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 100 and name n )
SELRPN> (segi " " and resi 100 and name ca )
SELRPN> (segi " " and resi 100 and name c )
SELRPN> (segi " " and resi 101 and name n )
force-constant= 1 161 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 101 and name c )
SELRPN> (segi " " and resi 102 and name n )
SELRPN> (segi " " and resi 102 and name ca )
SELRPN> (segi " " and resi 102 and name c )
force-constant= 1 -126 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 102 and name n )
SELRPN> (segi " " and resi 102 and name ca )
SELRPN> (segi " " and resi 102 and name c )
SELRPN> (segi " " and resi 103 and name n )
force-constant= 1 154 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 102 and name c )
SELRPN> (segi " " and resi 103 and name n )
SELRPN> (segi " " and resi 103 and name ca )
SELRPN> (segi " " and resi 103 and name c )
force-constant= 1 -107 23 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 103 and name n )
SELRPN> (segi " " and resi 103 and name ca )
SELRPN> (segi " " and resi 103 and name c )
SELRPN> (segi " " and resi 104 and name n )
force-constant= 1 130 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 105 and name c )
SELRPN> (segi " " and resi 106 and name n )
SELRPN> (segi " " and resi 106 and name ca )
SELRPN> (segi " " and resi 106 and name c )
force-constant= 1 -68 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 106 and name n )
SELRPN> (segi " " and resi 106 and name ca )
SELRPN> (segi " " and resi 106 and name c )
SELRPN> (segi " " and resi 107 and name n )
force-constant= 1 -29 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 107 and name c )
SELRPN> (segi " " and resi 108 and name n )
SELRPN> (segi " " and resi 108 and name ca )
SELRPN> (segi " " and resi 108 and name c )
force-constant= 1 -69 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 108 and name n )
SELRPN> (segi " " and resi 108 and name ca )
SELRPN> (segi " " and resi 108 and name c )
SELRPN> (segi " " and resi 109 and name n )
force-constant= 1 -18 27 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 109 and name c )
SELRPN> (segi " " and resi 110 and name n )
SELRPN> (segi " " and resi 110 and name ca )
SELRPN> (segi " " and resi 110 and name c )
force-constant= 1 -88 21 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 110 and name n )
SELRPN> (segi " " and resi 110 and name ca )
SELRPN> (segi " " and resi 110 and name c )
SELRPN> (segi " " and resi 111 and name n )
force-constant= 1 136 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 110 and name c )
SELRPN> (segi " " and resi 111 and name n )
SELRPN> (segi " " and resi 111 and name ca )
SELRPN> (segi " " and resi 111 and name c )
force-constant= 1 -125 32 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 111 and name n )
SELRPN> (segi " " and resi 111 and name ca )
SELRPN> (segi " " and resi 111 and name c )
SELRPN> (segi " " and resi 112 and name n )
force-constant= 1 147 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 111 and name c )
SELRPN> (segi " " and resi 112 and name n )
SELRPN> (segi " " and resi 112 and name ca )
SELRPN> (segi " " and resi 112 and name c )
force-constant= 1 -103 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 112 and name n )
SELRPN> (segi " " and resi 112 and name ca )
SELRPN> (segi " " and resi 112 and name c )
SELRPN> (segi " " and resi 113 and name n )
force-constant= 1 131 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 112 and name c )
SELRPN> (segi " " and resi 113 and name n )
SELRPN> (segi " " and resi 113 and name ca )
SELRPN> (segi " " and resi 113 and name c )
force-constant= 1 -136 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 113 and name n )
SELRPN> (segi " " and resi 113 and name ca )
SELRPN> (segi " " and resi 113 and name c )
SELRPN> (segi " " and resi 114 and name n )
force-constant= 1 160 13 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 113 and name c )
SELRPN> (segi " " and resi 114 and name n )
SELRPN> (segi " " and resi 114 and name ca )
SELRPN> (segi " " and resi 114 and name c )
force-constant= 1 -118 23 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 114 and name n )
SELRPN> (segi " " and resi 114 and name ca )
SELRPN> (segi " " and resi 114 and name c )
SELRPN> (segi " " and resi 115 and name n )
force-constant= 1 149 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 114 and name c )
SELRPN> (segi " " and resi 115 and name n )
SELRPN> (segi " " and resi 115 and name ca )
SELRPN> (segi " " and resi 115 and name c )
force-constant= 1 -134 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 115 and name n )
SELRPN> (segi " " and resi 115 and name ca )
SELRPN> (segi " " and resi 115 and name c )
SELRPN> (segi " " and resi 116 and name n )
force-constant= 1 147 24 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 115 and name c )
SELRPN> (segi " " and resi 116 and name n )
SELRPN> (segi " " and resi 116 and name ca )
SELRPN> (segi " " and resi 116 and name c )
force-constant= 1 -111 14 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 116 and name n )
SELRPN> (segi " " and resi 116 and name ca )
SELRPN> (segi " " and resi 116 and name c )
SELRPN> (segi " " and resi 117 and name n )
force-constant= 1 124 15 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 116 and name c )
SELRPN> (segi " " and resi 117 and name n )
SELRPN> (segi " " and resi 117 and name ca )
SELRPN> (segi " " and resi 117 and name c )
force-constant= 1 -123 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 117 and name n )
SELRPN> (segi " " and resi 117 and name ca )
SELRPN> (segi " " and resi 117 and name c )
SELRPN> (segi " " and resi 118 and name n )
force-constant= 1 135 19 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 117 and name c )
SELRPN> (segi " " and resi 118 and name n )
SELRPN> (segi " " and resi 118 and name ca )
SELRPN> (segi " " and resi 118 and name c )
force-constant= 1 -99 30 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 118 and name n )
SELRPN> (segi " " and resi 118 and name ca )
SELRPN> (segi " " and resi 118 and name c )
SELRPN> (segi " " and resi 119 and name n )
force-constant= 1 136 18 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 118 and name c )
SELRPN> (segi " " and resi 119 and name n )
SELRPN> (segi " " and resi 119 and name ca )
SELRPN> (segi " " and resi 119 and name c )
force-constant= 1 -62 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 119 and name n )
SELRPN> (segi " " and resi 119 and name ca )
SELRPN> (segi " " and resi 119 and name c )
SELRPN> (segi " " and resi 120 and name n )
force-constant= 1 -31 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 128 and name c )
SELRPN> (segi " " and resi 129 and name n )
SELRPN> (segi " " and resi 129 and name ca )
SELRPN> (segi " " and resi 129 and name c )
force-constant= 1 -102 22 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 129 and name n )
SELRPN> (segi " " and resi 129 and name ca )
SELRPN> (segi " " and resi 129 and name c )
SELRPN> (segi " " and resi 130 and name n )
force-constant= 1 139 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 129 and name c )
SELRPN> (segi " " and resi 130 and name n )
SELRPN> (segi " " and resi 130 and name ca )
SELRPN> (segi " " and resi 130 and name c )
force-constant= 1 -98 29 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 130 and name n )
SELRPN> (segi " " and resi 130 and name ca )
SELRPN> (segi " " and resi 130 and name c )
SELRPN> (segi " " and resi 131 and name n )
force-constant= 1 140 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 131 and name c )
SELRPN> (segi " " and resi 132 and name n )
SELRPN> (segi " " and resi 132 and name ca )
SELRPN> (segi " " and resi 132 and name c )
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 132 and name n )
SELRPN> (segi " " and resi 132 and name ca )
SELRPN> (segi " " and resi 132 and name c )
SELRPN> (segi " " and resi 133 and name n )
force-constant= 1 -43 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 132 and name c )
SELRPN> (segi " " and resi 133 and name n )
SELRPN> (segi " " and resi 133 and name ca )
SELRPN> (segi " " and resi 133 and name c )
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 133 and name n )
SELRPN> (segi " " and resi 133 and name ca )
SELRPN> (segi " " and resi 133 and name c )
SELRPN> (segi " " and resi 134 and name n )
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 133 and name c )
SELRPN> (segi " " and resi 134 and name n )
SELRPN> (segi " " and resi 134 and name ca )
SELRPN> (segi " " and resi 134 and name c )
force-constant= 1 -69 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 134 and name n )
SELRPN> (segi " " and resi 134 and name ca )
SELRPN> (segi " " and resi 134 and name c )
SELRPN> (segi " " and resi 135 and name n )
force-constant= 1 -44 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 134 and name c )
SELRPN> (segi " " and resi 135 and name n )
SELRPN> (segi " " and resi 135 and name ca )
SELRPN> (segi " " and resi 135 and name c )
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 135 and name n )
SELRPN> (segi " " and resi 135 and name ca )
SELRPN> (segi " " and resi 135 and name c )
SELRPN> (segi " " and resi 136 and name n )
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 135 and name c )
SELRPN> (segi " " and resi 136 and name n )
SELRPN> (segi " " and resi 136 and name ca )
SELRPN> (segi " " and resi 136 and name c )
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 136 and name n )
SELRPN> (segi " " and resi 136 and name ca )
SELRPN> (segi " " and resi 136 and name c )
SELRPN> (segi " " and resi 137 and name n )
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 136 and name c )
SELRPN> (segi " " and resi 137 and name n )
SELRPN> (segi " " and resi 137 and name ca )
SELRPN> (segi " " and resi 137 and name c )
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 137 and name n )
SELRPN> (segi " " and resi 137 and name ca )
SELRPN> (segi " " and resi 137 and name c )
SELRPN> (segi " " and resi 138 and name n )
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 137 and name c )
SELRPN> (segi " " and resi 138 and name n )
SELRPN> (segi " " and resi 138 and name ca )
SELRPN> (segi " " and resi 138 and name c )
force-constant= 1 -80 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 138 and name n )
SELRPN> (segi " " and resi 138 and name ca )
SELRPN> (segi " " and resi 138 and name c )
SELRPN> (segi " " and resi 139 and name n )
force-constant= 1 -27 12 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 138 and name c )
SELRPN> (segi " " and resi 139 and name n )
SELRPN> (segi " " and resi 139 and name ca )
SELRPN> (segi " " and resi 139 and name c )
force-constant= 1 -85 20 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 139 and name n )
SELRPN> (segi " " and resi 139 and name ca )
SELRPN> (segi " " and resi 139 and name c )
SELRPN> (segi " " and resi 140 and name n )
force-constant= 1 -23 16 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 139 and name c )
SELRPN> (segi " " and resi 140 and name n )
SELRPN> (segi " " and resi 140 and name ca )
SELRPN> (segi " " and resi 140 and name c )
force-constant= 1 -59 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 140 and name n )
SELRPN> (segi " " and resi 140 and name ca )
SELRPN> (segi " " and resi 140 and name c )
SELRPN> (segi " " and resi 141 and name n )
force-constant= 1 -45 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 140 and name c )
SELRPN> (segi " " and resi 141 and name n )
SELRPN> (segi " " and resi 141 and name ca )
SELRPN> (segi " " and resi 141 and name c )
force-constant= 1 -59 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 141 and name n )
SELRPN> (segi " " and resi 141 and name ca )
SELRPN> (segi " " and resi 141 and name c )
SELRPN> (segi " " and resi 142 and name n )
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 141 and name c )
SELRPN> (segi " " and resi 142 and name n )
SELRPN> (segi " " and resi 142 and name ca )
SELRPN> (segi " " and resi 142 and name c )
force-constant= 1 -65 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 142 and name n )
SELRPN> (segi " " and resi 142 and name ca )
SELRPN> (segi " " and resi 142 and name c )
SELRPN> (segi " " and resi 143 and name n )
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 142 and name c )
SELRPN> (segi " " and resi 143 and name n )
SELRPN> (segi " " and resi 143 and name ca )
SELRPN> (segi " " and resi 143 and name c )
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 143 and name n )
SELRPN> (segi " " and resi 143 and name ca )
SELRPN> (segi " " and resi 143 and name c )
SELRPN> (segi " " and resi 144 and name n )
force-constant= 1 -43 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 143 and name c )
SELRPN> (segi " " and resi 144 and name n )
SELRPN> (segi " " and resi 144 and name ca )
SELRPN> (segi " " and resi 144 and name c )
force-constant= 1 -63 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 144 and name n )
SELRPN> (segi " " and resi 144 and name ca )
SELRPN> (segi " " and resi 144 and name c )
SELRPN> (segi " " and resi 145 and name n )
force-constant= 1 -44 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 144 and name c )
SELRPN> (segi " " and resi 145 and name n )
SELRPN> (segi " " and resi 145 and name ca )
SELRPN> (segi " " and resi 145 and name c )
force-constant= 1 -62 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 145 and name n )
SELRPN> (segi " " and resi 145 and name ca )
SELRPN> (segi " " and resi 145 and name c )
SELRPN> (segi " " and resi 146 and name n )
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 145 and name c )
SELRPN> (segi " " and resi 146 and name n )
SELRPN> (segi " " and resi 146 and name ca )
SELRPN> (segi " " and resi 146 and name c )
force-constant= 1 -70 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 146 and name n )
SELRPN> (segi " " and resi 146 and name ca )
SELRPN> (segi " " and resi 146 and name c )
SELRPN> (segi " " and resi 147 and name n )
force-constant= 1 -37 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 146 and name c )
SELRPN> (segi " " and resi 147 and name n )
SELRPN> (segi " " and resi 147 and name ca )
SELRPN> (segi " " and resi 147 and name c )
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 147 and name n )
SELRPN> (segi " " and resi 147 and name ca )
SELRPN> (segi " " and resi 147 and name c )
SELRPN> (segi " " and resi 148 and name n )
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 147 and name c )
SELRPN> (segi " " and resi 148 and name n )
SELRPN> (segi " " and resi 148 and name ca )
SELRPN> (segi " " and resi 148 and name c )
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 148 and name n )
SELRPN> (segi " " and resi 148 and name ca )
SELRPN> (segi " " and resi 148 and name c )
SELRPN> (segi " " and resi 149 and name n )
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 148 and name c )
SELRPN> (segi " " and resi 149 and name n )
SELRPN> (segi " " and resi 149 and name ca )
SELRPN> (segi " " and resi 149 and name c )
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 149 and name n )
SELRPN> (segi " " and resi 149 and name ca )
SELRPN> (segi " " and resi 149 and name c )
SELRPN> (segi " " and resi 150 and name n )
force-constant= 1 -39 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 149 and name c )
SELRPN> (segi " " and resi 150 and name n )
SELRPN> (segi " " and resi 150 and name ca )
SELRPN> (segi " " and resi 150 and name c )
force-constant= 1 -64 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 150 and name n )
SELRPN> (segi " " and resi 150 and name ca )
SELRPN> (segi " " and resi 150 and name c )
SELRPN> (segi " " and resi 151 and name n )
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 150 and name c )
SELRPN> (segi " " and resi 151 and name n )
SELRPN> (segi " " and resi 151 and name ca )
SELRPN> (segi " " and resi 151 and name c )
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 151 and name n )
SELRPN> (segi " " and resi 151 and name ca )
SELRPN> (segi " " and resi 151 and name c )
SELRPN> (segi " " and resi 152 and name n )
force-constant= 1 -38 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 151 and name c )
SELRPN> (segi " " and resi 152 and name n )
SELRPN> (segi " " and resi 152 and name ca )
SELRPN> (segi " " and resi 152 and name c )
force-constant= 1 -66 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 152 and name n )
SELRPN> (segi " " and resi 152 and name ca )
SELRPN> (segi " " and resi 152 and name c )
SELRPN> (segi " " and resi 153 and name n )
force-constant= 1 -41 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 152 and name c )
SELRPN> (segi " " and resi 153 and name n )
SELRPN> (segi " " and resi 153 and name ca )
SELRPN> (segi " " and resi 153 and name c )
force-constant= 1 -61 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 153 and name n )
SELRPN> (segi " " and resi 153 and name ca )
SELRPN> (segi " " and resi 153 and name c )
SELRPN> (segi " " and resi 154 and name n )
force-constant= 1 -42 10 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 153 and name c )
SELRPN> (segi " " and resi 154 and name n )
SELRPN> (segi " " and resi 154 and name ca )
SELRPN> (segi " " and resi 154 and name c )
force-constant= 1 -71 11 2
DIHEDRAL>assign
SELRPN> (segi " " and resi 154 and name n )
SELRPN> (segi " " and resi 154 and name ca )
SELRPN> (segi " " and resi 154 and name c )
SELRPN> (segi " " and resi 155 and name n )
force-constant= 1 -32 12 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 1203 ==========
set-i-atoms
115 THR HG1
set-j-atoms
116 TYR HD1
116 TYR HD2
R<average>= 5.180 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.670 E(NOE)= 22.450
NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 1 of 2019 NOEs
NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 1 of 2019 NOEs
X-PLOR>evaluate ($v_noe = $violations)
X-PLOR>print threshold=0.5 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 1203 ==========
set-i-atoms
115 THR HG1
set-j-atoms
116 TYR HD1
116 TYR HD2
R<average>= 5.180 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.670 E(NOE)= 22.450
NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 1 of 2019 NOEs
NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 1 of 2019 NOEs
X-PLOR>evaluate ($v_noe_0.5 = $violations)
X-PLOR>print threshold=0.4 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 1203 ==========
set-i-atoms
115 THR HG1
set-j-atoms
116 TYR HD1
116 TYR HD2
R<average>= 5.180 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.670 E(NOE)= 22.450
NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 1 of 2019 NOEs
NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 1 of 2019 NOEs
X-PLOR>evaluate ($v_noe_0.4 = $violations)
X-PLOR>print threshold=0.3 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 1203 ==========
set-i-atoms
115 THR HG1
set-j-atoms
116 TYR HD1
116 TYR HD2
R<average>= 5.180 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.670 E(NOE)= 22.450
NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 1 of 2019 NOEs
NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 1 of 2019 NOEs
X-PLOR>evaluate ($v_noe_0.3 = $violations)
X-PLOR>print threshold=0.2 noe
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 539 ==========
set-i-atoms
32 ILE HD11
32 ILE HD12
32 ILE HD13
set-j-atoms
36 LEU HN
R<average>= 5.135 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.235 E(NOE)= 2.769
========== spectrum 1 restraint 1203 ==========
set-i-atoms
115 THR HG1
set-j-atoms
116 TYR HD1
116 TYR HD2
R<average>= 5.180 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.670 E(NOE)= 22.450
NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 2 of 2019 NOEs
NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 2 of 2019 NOEs
X-PLOR>evaluate ($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 4 ==========
set-i-atoms
15 LEU HA
set-j-atoms
15 LEU HD21
15 LEU HD22
15 LEU HD23
R<average>= 3.268 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.128 E(NOE)= 0.813
========== spectrum 1 restraint 100 ==========
set-i-atoms
102 ILE HD11
102 ILE HD12
102 ILE HD13
set-j-atoms
112 ALA HA
R<average>= 4.785 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.105 E(NOE)= 0.553
========== spectrum 1 restraint 123 ==========
set-i-atoms
144 ILE HG21
144 ILE HG22
144 ILE HG23
set-j-atoms
148 LYS HA
R<average>= 3.912 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.142 E(NOE)= 1.012
========== spectrum 1 restraint 135 ==========
set-i-atoms
15 LEU HA
set-j-atoms
15 LEU HD11
15 LEU HD12
15 LEU HD13
R<average>= 3.268 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.128 E(NOE)= 0.820
========== spectrum 1 restraint 139 ==========
set-i-atoms
26 PHE HA
set-j-atoms
32 ILE HD11
32 ILE HD12
32 ILE HD13
R<average>= 4.054 NOE= 0.00 (- 0.00/+ 3.91) Delta= -0.144 E(NOE)= 1.037
========== spectrum 1 restraint 285 ==========
set-i-atoms
99 THR HN
set-j-atoms
99 THR HB
R<average>= 3.538 NOE= 0.00 (- 0.00/+ 3.34) Delta= -0.198 E(NOE)= 1.956
========== spectrum 1 restraint 439 ==========
set-i-atoms
87 LEU HN
set-j-atoms
89 ALA HB1
89 ALA HB2
89 ALA HB3
R<average>= 4.657 NOE= 0.00 (- 0.00/+ 4.52) Delta= -0.137 E(NOE)= 0.945
========== spectrum 1 restraint 539 ==========
set-i-atoms
32 ILE HD11
32 ILE HD12
32 ILE HD13
set-j-atoms
36 LEU HN
R<average>= 5.135 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.235 E(NOE)= 2.769
========== spectrum 1 restraint 573 ==========
set-i-atoms
126 MET HN
set-j-atoms
126 MET HE1
126 MET HE2
126 MET HE3
R<average>= 3.944 NOE= 0.00 (- 0.00/+ 3.82) Delta= -0.124 E(NOE)= 0.773
========== spectrum 1 restraint 629 ==========
set-i-atoms
77 MET HG2
set-j-atoms
78 GLY HN
R<average>= 5.057 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.137 E(NOE)= 0.937
========== spectrum 1 restraint 1098 ==========
set-i-atoms
35 MET HN
set-j-atoms
35 MET HE1
35 MET HE2
35 MET HE3
R<average>= 4.743 NOE= 0.00 (- 0.00/+ 4.62) Delta= -0.123 E(NOE)= 0.751
========== spectrum 1 restraint 1203 ==========
set-i-atoms
115 THR HG1
set-j-atoms
116 TYR HD1
116 TYR HD2
R<average>= 5.180 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.670 E(NOE)= 22.450
========== spectrum 1 restraint 1226 ==========
set-i-atoms
15 LEU HA
set-j-atoms
15 LEU HD11
15 LEU HD12
15 LEU HD13
15 LEU HD21
15 LEU HD22
15 LEU HD23
R<average>= 2.911 NOE= 0.00 (- 0.00/+ 2.75) Delta= -0.161 E(NOE)= 1.300
========== spectrum 1 restraint 1835 ==========
set-i-atoms
111 MET HA
set-j-atoms
113 VAL HG11
113 VAL HG12
113 VAL HG13
113 VAL HG21
113 VAL HG22
113 VAL HG23
R<average>= 4.580 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.160 E(NOE)= 1.286
========== spectrum 1 restraint 1939 ==========
set-i-atoms
140 LYS HG1
140 LYS HG2
set-j-atoms
144 ILE HG21
144 ILE HG22
144 ILE HG23
R<average>= 4.146 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.106 E(NOE)= 0.566
NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 15 of 2019 NOEs
NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 15 of 2019 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= 193
overall scale = 200.0000
Number of dihedral angle restraints= 193
Number of violations greater than 5.000: 0
RMS deviation= 0.698
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 ( $label = "NOT ACCEPTED" )
X-PLOR>end if
X-PLOR>
X-PLOR>{*==========================================================================*}
X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*}
X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*}
X-PLOR>{*==========================================================================*}
X-PLOR>
X-PLOR>constraints interaction
SELRPN> (not resname TIP* and not resname ANI)
SELRPN> (not resname TIP* and not resname ANI)
CONS>end
X-PLOR>
X-PLOR>print thres=0.05 bonds
(atom-i |atom-j ) dist. equil. delta energy const.
Number of violations greater 0.050: 0
RMS deviation= 0.001
X-PLOR>evaluate ($rms_bonds=$result)
X-PLOR>print thres=5. angles
(atom-i |atom-j |atom-k ) angle equil. delta energy const.
Number of violations greater 5.000: 0
RMS deviation= 0.242
X-PLOR>evaluate ($rms_angles=$result)
X-PLOR>print thres=5. impropers
(atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period
Number of violations greater 5.000: 0
RMS deviation= 0.092
X-PLOR>evaluate ($rms_impropers=$result)
X-PLOR>
X-PLOR>energy end
NBONDS: generating intra-molecular exclusion list with mode= 5
MAKINB: mode 5 found 15666 exclusions, 7197 interactions(1-4) and 8469 GB exclusions
NBONDS: found 248018 intra-atom interactions
--------------- cycle= 1 --------------------------------------------------
| Etotal =-4386.461 grad(E)=6.958 E(BOND)=2.747 E(ANGL)=45.721 |
| E(DIHE)=1182.964 E(IMPR)=1.906 E(VDW )=-290.341 E(ELEC)=-5385.230 |
| E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=50.043 |
| 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= 1678444 current use= 822672
X-PLOR: total CPU time= 3.4600 s
X-PLOR: entry time at 22:58:22 19-Jan-06
X-PLOR: exit time at 22:58:25 19-Jan-06