NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
628167 5mf3 34065 cing 4-filtered-FRED Wattos check violation distance


data_5mf3


save_distance_constraint_statistics_1
    _Distance_constraint_stats_list.Sf_category                   distance_constraint_statistics
    _Distance_constraint_stats_list.Constraint_list_ID            1
    _Distance_constraint_stats_list.Constraint_count              81
    _Distance_constraint_stats_list.Viol_count                    187
    _Distance_constraint_stats_list.Viol_total                    331.408
    _Distance_constraint_stats_list.Viol_max                      0.410
    _Distance_constraint_stats_list.Viol_rms                      0.0481
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0102
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0886
    _Distance_constraint_stats_list.Cutoff_violation_report       0.500
    _Distance_constraint_stats_list.Details                       
;
Description of the tags in this list:
*  1 * Administrative tag
*  2 * Administrative tag
*  3 * Administrative tag
*  4 * ID of the restraint list.                                                              
*  5 * Number of restraints in list.                                                          
*  6 * Number of violated restraints (each model violation is used).                          
*  7 * Sum of violations in Angstrom.                                                         
*  8 * Maximum violation of a restraint without averaging in any way.                         
*  9 * Rms of violations over all restraints.                                                 
*  10 * Average violation over all restraints.                                                 
*  11 * Average violation over violated restraints.                                            
           This violation is averaged over only those models in which the restraint is violated.   
           These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).     
*  12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
*  13 * This tag                                                                               

Description of the tags in the per residue table below:
*  1 * Chain identifier (can be absent if none defined)                   
*  2 * Residue number                                                     
*  3 * Residue name                                                       
*  4 * Maximum violation in ensemble of models (without any averaging)
*  5 * Model number with the maximum violation
*  6 * Number of models with a violation above cutoff
*  7 * List of models (1 character per model) with a violation above cutoff.
           An '*' marks a violation above the cutoff. A '+' indicates the largest
           violation above the cutoff and a '-' marks the smallest violation over cutoff.
           For models  5, 15, 25,... a ' ' is replaced by a '.'.
           For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
*  8 * Administrative tag
*  9 * Administrative tag

Description of the tags in the per restraint table below:
*  1 * Restraint ID within restraint list.                                
           First node, FIRST member, first atom's:                              
*  2 * Chain identifier (can be absent if none defined)                   
*  3 * Residue number                                                     
*  4 * Residue name                                                       
*  5 * Name of (pseudo-)atom                                              
           First node, SECOND member, first atom's:                             
*  6 * Chain identifier (can be absent if none defined)                   
*  7 * Residue number                                                     
*  8 * Residue name                                                       
*  9 * Name of (pseudo-)atom                                              
           FIRST node's:
*  10 * Target distance value (Angstrom)
*  11 * Lower bound distance (Angstrom)
*  12 * Upper bound distance (Angstrom)
*  13 * Average distance in ensemble of models
*  14 * Minimum distance in ensemble of models
*  15 * Maximum distance in ensemble of models
*  16 * Maximum violation (without any averaging)
*  17 * Model number with the maximum violation
*  18 * Number of models with a violation above cutoff
*  19 * List of models with a violation above cutoff. See description above.
*  20 * Administrative tag
*  21 * Administrative tag
;


    loop_
       _Distance_constraint_stats_per_res.Atom_entity_assembly_ID
       _Distance_constraint_stats_per_res.Atom_comp_index_ID
       _Distance_constraint_stats_per_res.Atom_comp_ID
       _Distance_constraint_stats_per_res.Total_violation
       _Distance_constraint_stats_per_res.Max_violation
       _Distance_constraint_stats_per_res.Max_violation_model_number
       _Distance_constraint_stats_per_res.Over_cutoff_viol_count
       _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model

       1  2 ABA  0.000 0.000  . 0 "[    .    1    .    2]" 
       1  3 ASN  0.697 0.066 19 0 "[    .    1    .    2]" 
       1  4 ILE  0.124 0.079 13 0 "[    .    1    .    2]" 
       1  5 ILE  1.987 0.102 16 0 "[    .    1    .    2]" 
       1  6 ABA  8.414 0.410 11 0 "[    .    1    .    2]" 
       1  7 PRO  1.599 0.083 11 0 "[    .    1    .    2]" 
       1  8 LEU 13.038 0.410 11 0 "[    .    1    .    2]" 
       1  9 LEU  0.943 0.055 13 0 "[    .    1    .    2]" 
       1 10 ABA  0.000 0.000  . 0 "[    .    1    .    2]" 
       1 11 PRO  1.430 0.055 13 0 "[    .    1    .    2]" 
       1 12 DCL  0.487 0.035  8 0 "[    .    1    .    2]" 
    stop_

    loop_
       _Distance_constraint_stats.Restraint_ID
       _Distance_constraint_stats.Atom_1_entity_assembly_ID
       _Distance_constraint_stats.Atom_1_comp_index_ID
       _Distance_constraint_stats.Atom_1_comp_ID
       _Distance_constraint_stats.Atom_1_ID
       _Distance_constraint_stats.Atom_2_entity_assembly_ID
       _Distance_constraint_stats.Atom_2_comp_index_ID
       _Distance_constraint_stats.Atom_2_comp_ID
       _Distance_constraint_stats.Atom_2_ID
       _Distance_constraint_stats.Node_1_distance_val
       _Distance_constraint_stats.Node_1_distance_lower_bound_val
       _Distance_constraint_stats.Node_1_distance_upper_bound_val
       _Distance_constraint_stats.Distance_average
       _Distance_constraint_stats.Distance_minimum
       _Distance_constraint_stats.Distance_maximum
       _Distance_constraint_stats.Max_violation
       _Distance_constraint_stats.Max_violation_model_number
       _Distance_constraint_stats.Over_cutoff_violation_count
       _Distance_constraint_stats.Over_cutoff_viol_per_model
       _Distance_constraint_stats.Distance_constraint_stats_ID

        1 1  2 ABA H    1  4 ILE H    . . 5.040 4.008 2.703 4.465     .  0 0 "[    .    1    .    2]" 1 
        2 1  3 ASN H    1  3 ASN HD21 . . 5.500 3.518 2.039 4.928     .  0 0 "[    .    1    .    2]" 1 
        3 1  3 ASN H    1  3 ASN HD22 . . 5.500 4.460 3.369 5.466     .  0 0 "[    .    1    .    2]" 1 
        4 1  3 ASN H    1  4 ILE H    . . 3.080 2.424 2.393 2.502     .  0 0 "[    .    1    .    2]" 1 
        5 1  3 ASN H    1  5 ILE H    . . 4.070 4.067 3.961 4.136 0.066 19 0 "[    .    1    .    2]" 1 
        6 1  3 ASN HA   1  5 ILE H    . . 4.110 4.103 3.941 4.145 0.035  9 0 "[    .    1    .    2]" 1 
        7 1  3 ASN HA   1  6 ABA H    . . 3.860 3.525 3.477 3.566     .  0 0 "[    .    1    .    2]" 1 
        8 1  3 ASN QB   1  4 ILE H    . . 4.890 3.138 3.039 3.668     .  0 0 "[    .    1    .    2]" 1 
        9 1  4 ILE H    1  4 ILE HB   . . 2.740 2.583 2.516 2.622     .  0 0 "[    .    1    .    2]" 1 
       10 1  4 ILE H    1  4 ILE QG   . . 3.310 2.205 2.060 2.703     .  0 0 "[    .    1    .    2]" 1 
       11 1  4 ILE H    1  4 ILE HG13 . . 3.860 3.046 2.081 3.729     .  0 0 "[    .    1    .    2]" 1 
       12 1  4 ILE H    1  5 ILE H    . . 2.800 2.354 2.237 2.460     .  0 0 "[    .    1    .    2]" 1 
       13 1  4 ILE H    1  6 ABA H    . . 3.920 3.850 3.665 3.999 0.079 13 0 "[    .    1    .    2]" 1 
       14 1  4 ILE HA   1  4 ILE HB   . . 3.020 3.019 3.016 3.021 0.001  3 0 "[    .    1    .    2]" 1 
       15 1  4 ILE HA   1  4 ILE QG   . . 3.270 2.755 2.390 3.032     .  0 0 "[    .    1    .    2]" 1 
       16 1  4 ILE HA   1  4 ILE HG13 . . 3.790 3.383 2.434 3.773     .  0 0 "[    .    1    .    2]" 1 
       17 1  4 ILE HA   1  6 ABA H    . . 4.910 3.900 3.800 4.108     .  0 0 "[    .    1    .    2]" 1 
       18 1  4 ILE HA   1  7 PRO QD   . . 4.230 2.744 2.626 3.023     .  0 0 "[    .    1    .    2]" 1 
       19 1  4 ILE HA   1  7 PRO QG   . . 6.390 2.736 2.622 2.961     .  0 0 "[    .    1    .    2]" 1 
       20 1  4 ILE HB   1  5 ILE H    . . 3.140 2.927 2.876 3.011     .  0 0 "[    .    1    .    2]" 1 
       21 1  4 ILE MG   1  5 ILE H    . . 5.740 3.814 3.723 3.883     .  0 0 "[    .    1    .    2]" 1 
       22 1  5 ILE H    1  5 ILE HB   . . 2.860 2.444 2.409 2.513     .  0 0 "[    .    1    .    2]" 1 
       23 1  5 ILE H    1  5 ILE MD   . . 5.840 3.685 3.511 3.768     .  0 0 "[    .    1    .    2]" 1 
       24 1  5 ILE H    1  5 ILE HG13 . . 3.520 2.974 2.314 3.622 0.102 16 0 "[    .    1    .    2]" 1 
       25 1  5 ILE H    1  6 ABA H    . . 2.960 2.443 2.242 2.521     .  0 0 "[    .    1    .    2]" 1 
       26 1  5 ILE H    1  7 PRO QD   . . 4.750 3.576 3.446 3.623     .  0 0 "[    .    1    .    2]" 1 
       27 1  5 ILE H    1  7 PRO HD3  . . 5.500 5.134 4.965 5.195     .  0 0 "[    .    1    .    2]" 1 
       28 1  5 ILE HA   1  5 ILE MD   . . 4.780 2.915 1.979 3.831     .  0 0 "[    .    1    .    2]" 1 
       29 1  5 ILE HA   1  5 ILE QG   . . 2.850 2.543 2.330 2.802     .  0 0 "[    .    1    .    2]" 1 
       30 1  5 ILE HA   1  5 ILE HG13 . . 3.730 3.357 2.960 3.713     .  0 0 "[    .    1    .    2]" 1 
       31 1  5 ILE HA   1  7 PRO QD   . . 4.290 4.066 4.012 4.111     .  0 0 "[    .    1    .    2]" 1 
       32 1  5 ILE HA   1  8 LEU QD   . . 4.740 2.202 2.016 2.318     .  0 0 "[    .    1    .    2]" 1 
       33 1  5 ILE HA   1  8 LEU HG   . . 3.420 3.374 3.306 3.425 0.005 13 0 "[    .    1    .    2]" 1 
       34 1  5 ILE HB   1  6 ABA H    . . 2.960 2.986 2.970 3.007 0.047 20 0 "[    .    1    .    2]" 1 
       35 1  5 ILE MD   1  6 ABA H    . . 6.120 4.858 4.769 4.927     .  0 0 "[    .    1    .    2]" 1 
       36 1  5 ILE QG   1  5 ILE MG   . . 3.290 2.345 2.296 2.367     .  0 0 "[    .    1    .    2]" 1 
       37 1  5 ILE QG   1  6 ABA H    . . 4.780 4.162 4.048 4.214     .  0 0 "[    .    1    .    2]" 1 
       38 1  5 ILE HG13 1  6 ABA H    . . 5.500 4.771 4.259 5.182     .  0 0 "[    .    1    .    2]" 1 
       39 1  5 ILE MG   1  6 ABA H    . . 5.310 3.653 3.579 3.819     .  0 0 "[    .    1    .    2]" 1 
       40 1  6 ABA H    1  7 PRO QD   . . 3.340 2.193 2.178 2.216     .  0 0 "[    .    1    .    2]" 1 
       41 1  6 ABA H    1  7 PRO HD3  . . 3.830 3.303 3.293 3.318     .  0 0 "[    .    1    .    2]" 1 
       42 1  6 ABA H    1  8 LEU H    . . 3.390 3.779 3.762 3.800 0.410 11 0 "[    .    1    .    2]" 1 
       43 1  7 PRO QB   1  8 LEU H    . . 3.410 3.490 3.488 3.493 0.083 11 0 "[    .    1    .    2]" 1 
       44 1  7 PRO QD   1  8 LEU H    . . 3.710 2.698 2.697 2.701     .  0 0 "[    .    1    .    2]" 1 
       45 1  7 PRO HD3  1  8 LEU H    . . 4.600 3.898 3.897 3.900     .  0 0 "[    .    1    .    2]" 1 
       46 1  7 PRO QG   1  8 LEU H    . . 5.610 2.809 2.805 2.815     .  0 0 "[    .    1    .    2]" 1 
       47 1  8 LEU H    1  8 LEU HB2  . . 2.900 2.042 2.041 2.042     .  0 0 "[    .    1    .    2]" 1 
       48 1  8 LEU H    1  8 LEU QB   . . 2.440 2.022 2.022 2.023     .  0 0 "[    .    1    .    2]" 1 
       49 1  8 LEU H    1  8 LEU QD   . . 4.700 3.636 3.623 3.643     .  0 0 "[    .    1    .    2]" 1 
       50 1  8 LEU H    1  8 LEU HG   . . 3.360 3.532 3.530 3.533 0.173  6 0 "[    .    1    .    2]" 1 
       51 1  8 LEU H    1  9 LEU H    . . 2.930 2.749 2.739 2.789     .  0 0 "[    .    1    .    2]" 1 
       52 1  8 LEU HA   1  8 LEU HB2  . . 2.990 2.845 2.843 2.846     .  0 0 "[    .    1    .    2]" 1 
       53 1  8 LEU HA   1  8 LEU QB   . . 2.520 2.531 2.531 2.532 0.012 18 0 "[    .    1    .    2]" 1 
       54 1  8 LEU HA   1  8 LEU QD   . . 3.980 2.082 1.976 2.149     .  0 0 "[    .    1    .    2]" 1 
       55 1  8 LEU HA   1  8 LEU HG   . . 2.800 2.661 2.660 2.662     .  0 0 "[    .    1    .    2]" 1 
       56 1  8 LEU HA   1 10 ABA H    . . 4.420 4.053 4.045 4.113     .  0 0 "[    .    1    .    2]" 1 
       57 1  8 LEU QB   1  9 LEU H    . . 3.160 2.635 2.531 2.649     .  0 0 "[    .    1    .    2]" 1 
       58 1  8 LEU HB2  1  9 LEU H    . . 3.760 3.097 3.012 3.107     .  0 0 "[    .    1    .    2]" 1 
       59 1  8 LEU QD   1  9 LEU H    . . 6.180 3.936 3.886 3.973     .  0 0 "[    .    1    .    2]" 1 
       60 1  8 LEU HG   1  9 LEU H    . . 5.250 5.046 4.988 5.053     .  0 0 "[    .    1    .    2]" 1 
       61 1  9 LEU H    1  9 LEU QB   . . 3.780 2.664 2.371 2.997     .  0 0 "[    .    1    .    2]" 1 
       62 1  9 LEU H    1  9 LEU MD1  . . 5.810 3.446 2.635 4.089     .  0 0 "[    .    1    .    2]" 1 
       63 1  9 LEU H    1  9 LEU QD   . . 4.590 2.835 2.371 3.200     .  0 0 "[    .    1    .    2]" 1 
       64 1  9 LEU H    1  9 LEU MD2  . . 5.810 3.570 2.388 4.516     .  0 0 "[    .    1    .    2]" 1 
       65 1  9 LEU H    1 10 ABA H    . . 2.990 2.390 2.383 2.414     .  0 0 "[    .    1    .    2]" 1 
       66 1  9 LEU H    1 11 PRO QD   . . 4.810 4.134 4.129 4.140     .  0 0 "[    .    1    .    2]" 1 
       67 1  9 LEU H    1 11 PRO HD3  . . 5.500 5.547 5.538 5.555 0.055 13 0 "[    .    1    .    2]" 1 
       68 1  9 LEU HA   1  9 LEU MD1  . . 4.530 3.607 2.352 3.961     .  0 0 "[    .    1    .    2]" 1 
       69 1  9 LEU HA   1  9 LEU QD   . . 3.810 2.876 2.146 3.468     .  0 0 "[    .    1    .    2]" 1 
       70 1  9 LEU HA   1  9 LEU MD2  . . 4.530 3.283 2.155 4.041     .  0 0 "[    .    1    .    2]" 1 
       71 1  9 LEU HA   1 10 ABA H    . . 3.360 3.019 3.007 3.023     .  0 0 "[    .    1    .    2]" 1 
       72 1  9 LEU HA   1 11 PRO QD   . . 4.580 3.305 3.232 3.331     .  0 0 "[    .    1    .    2]" 1 
       73 1  9 LEU QB   1 10 ABA H    . . 4.680 3.829 3.703 4.019     .  0 0 "[    .    1    .    2]" 1 
       74 1  9 LEU QB   1 11 PRO QD   . . 6.160 4.667 4.589 4.721     .  0 0 "[    .    1    .    2]" 1 
       75 1  9 LEU QD   1 10 ABA H    . . 5.430 4.212 3.983 4.452     .  0 0 "[    .    1    .    2]" 1 
       76 1  9 LEU MD1  1 10 ABA H    . . 6.520 4.760 4.224 5.447     .  0 0 "[    .    1    .    2]" 1 
       77 1  9 LEU MD2  1 10 ABA H    . . 6.520 4.930 4.296 5.562     .  0 0 "[    .    1    .    2]" 1 
       78 1 10 ABA H    1 11 PRO QD   . . 3.570 2.141 2.126 2.146     .  0 0 "[    .    1    .    2]" 1 
       79 1 10 ABA H    1 11 PRO HD3  . . 4.200 3.217 3.186 3.224     .  0 0 "[    .    1    .    2]" 1 
       80 1 10 ABA H    1 11 PRO QG   . . 5.080 4.065 4.053 4.070     .  0 0 "[    .    1    .    2]" 1 
       81 1 11 PRO QD   1 12 DCL HG   . . 3.880 3.840 3.338 3.915 0.035  8 0 "[    .    1    .    2]" 1 
    stop_

save_



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