NMR Restraints Grid

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

image mrblock_id pdb_id cing stage program type subtype subsubtype
468183 1a1p cing 4-filtered-FRED Wattos check violation distance


data_1a1p


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              80
    _Distance_constraint_stats_list.Viol_count                    349
    _Distance_constraint_stats_list.Viol_total                    682.453
    _Distance_constraint_stats_list.Viol_max                      0.291
    _Distance_constraint_stats_list.Viol_rms                      0.0506
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0193
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0931
    _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  1 ILE  0.220 0.050  3 0 "[    .    1    .    2 ]" 
       1  2 CYS  0.958 0.142 12 0 "[    .    1    .    2 ]" 
       1  3 VAL  9.281 0.291 11 0 "[    .    1    .    2 ]" 
       1  4 VAL 11.833 0.291 11 0 "[    .    1    .    2 ]" 
       1  5 GLN 10.251 0.286  4 0 "[    .    1    .    2 ]" 
       1  6 ASP  9.286 0.286  4 0 "[    .    1    .    2 ]" 
       1  7 TRP  8.045 0.260 21 0 "[    .    1    .    2 ]" 
       1  8 GLY  5.619 0.260 21 0 "[    .    1    .    2 ]" 
       1  9 HIS  1.750 0.164  9 0 "[    .    1    .    2 ]" 
       1 10 HIS  0.863 0.092  3 0 "[    .    1    .    2 ]" 
       1 11 ARG  2.193 0.189 15 0 "[    .    1    .    2 ]" 
       1 12 CYS  1.255 0.178  9 0 "[    .    1    .    2 ]" 
       1 13 THR  0.324 0.073 12 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  1 ILE HA  1  2 CYS H   3.500     . 3.500 3.097 2.236 3.550 0.050  3 0 "[    .    1    .    2 ]" 1 
        2 1  1 ILE HB  1  2 CYS H   6.000 3.000 6.000 4.000 2.969 4.681 0.031  4 0 "[    .    1    .    2 ]" 1 
        3 1  3 VAL H   1  4 VAL H   3.500     . 3.500 1.955 1.782 2.260 0.018 17 0 "[    .    1    .    2 ]" 1 
        4 1  2 CYS QB  1  3 VAL H   3.500     . 3.500 3.510 3.330 3.642 0.142 12 0 "[    .    1    .    2 ]" 1 
        5 1  2 CYS HA  1  3 VAL H   3.500     . 3.500 2.202 2.175 2.222     .  0 0 "[    .    1    .    2 ]" 1 
        6 1  3 VAL H   1  3 VAL QG  2.900     . 3.400 2.927 2.690 3.102     .  0 0 "[    .    1    .    2 ]" 1 
        7 1  3 VAL H   1  3 VAL HB  3.500     . 3.500 2.503 2.279 2.831     .  0 0 "[    .    1    .    2 ]" 1 
        8 1 11 ARG H   1 12 CYS H   3.500     . 3.500 3.058 2.341 3.678 0.178  9 0 "[    .    1    .    2 ]" 1 
        9 1 11 ARG QB  1 12 CYS H   5.000     . 5.000 3.960 3.733 4.107     .  0 0 "[    .    1    .    2 ]" 1 
       10 1 11 ARG QG  1 12 CYS H   5.000     . 5.000 4.066 3.588 4.844     .  0 0 "[    .    1    .    2 ]" 1 
       11 1 12 CYS H   1 12 CYS HB2 3.500     . 3.500 2.248 2.050 2.415     .  0 0 "[    .    1    .    2 ]" 1 
       12 1 12 CYS H   1 12 CYS HB3 3.500     . 3.500 3.514 3.421 3.567 0.067 16 0 "[    .    1    .    2 ]" 1 
       13 1 11 ARG HA  1 12 CYS H   2.900     . 2.900 2.474 2.161 2.827     .  0 0 "[    .    1    .    2 ]" 1 
       14 1 10 HIS H   1 10 HIS QB  3.500     . 3.500 2.374 1.982 3.179     .  0 0 "[    .    1    .    2 ]" 1 
       15 1 10 HIS HA  1 11 ARG H   3.500     . 3.500 3.530 3.403 3.592 0.092  3 0 "[    .    1    .    2 ]" 1 
       16 1 10 HIS QB  1 11 ARG H   3.500     . 3.500 1.934 1.774 2.561 0.026  1 0 "[    .    1    .    2 ]" 1 
       17 1 11 ARG H   1 11 ARG QB  3.500     . 3.500 3.190 2.655 3.372     .  0 0 "[    .    1    .    2 ]" 1 
       18 1 11 ARG H   1 11 ARG QG  3.500     . 3.500 2.664 2.057 3.681 0.181  9 0 "[    .    1    .    2 ]" 1 
       19 1  7 TRP QB  1  8 GLY H   3.500     . 3.500 3.594 3.530 3.686 0.186 15 0 "[    .    1    .    2 ]" 1 
       20 1  4 VAL HA  1  5 GLN H   2.900     . 2.900 2.422 2.268 2.608     .  0 0 "[    .    1    .    2 ]" 1 
       21 1  8 GLY H   1  9 HIS H   3.500     . 3.500 3.563 3.483 3.664 0.164  9 0 "[    .    1    .    2 ]" 1 
       22 1  4 VAL QG  1  5 GLN H   3.500     . 4.000 1.829 1.746 2.241 0.054  6 0 "[    .    1    .    2 ]" 1 
       23 1  7 TRP H   1  8 GLY H   3.500     . 3.500 2.044 1.860 2.461     .  0 0 "[    .    1    .    2 ]" 1 
       24 1  5 GLN H   1  6 ASP H   3.500     . 3.500 3.502 2.576 3.646 0.146 16 0 "[    .    1    .    2 ]" 1 
       25 1  5 GLN H   1  5 GLN QG  3.500     . 3.500 2.753 2.285 3.601 0.101  4 0 "[    .    1    .    2 ]" 1 
       26 1  3 VAL QG  1  5 GLN H   5.000     . 5.500 5.230 4.538 5.582 0.082  4 0 "[    .    1    .    2 ]" 1 
       27 1  4 VAL HB  1  5 GLN H   3.500     . 3.500 3.653 3.587 3.756 0.256  4 0 "[    .    1    .    2 ]" 1 
       28 1  7 TRP HA  1  8 GLY H   3.500     . 3.500 3.413 3.371 3.453     .  0 0 "[    .    1    .    2 ]" 1 
       29 1 12 CYS HB3 1 13 THR H   5.000     . 5.000 2.701 1.851 4.437     .  0 0 "[    .    1    .    2 ]" 1 
       30 1 12 CYS HA  1 13 THR H   3.500     . 3.500 3.260 2.318 3.573 0.073 12 0 "[    .    1    .    2 ]" 1 
       31 1  4 VAL H   1  4 VAL QG  3.500     . 4.000 1.859 1.786 2.099 0.014 10 0 "[    .    1    .    2 ]" 1 
       32 1  3 VAL QG  1  4 VAL H   3.500     . 4.000 3.590 3.325 3.659     .  0 0 "[    .    1    .    2 ]" 1 
       33 1  4 VAL H   1  4 VAL HB  2.900     . 2.900 2.734 2.397 2.959 0.059  6 0 "[    .    1    .    2 ]" 1 
       34 1  3 VAL HB  1  4 VAL H   3.500     . 3.500 3.642 3.593 3.770 0.270  3 0 "[    .    1    .    2 ]" 1 
       35 1  3 VAL HA  1  4 VAL H   2.900     . 2.900 3.144 3.097 3.191 0.291 11 0 "[    .    1    .    2 ]" 1 
       36 1  5 GLN QB  1  6 ASP H   3.500     . 3.500 3.728 3.657 3.786 0.286  4 0 "[    .    1    .    2 ]" 1 
       37 1  6 ASP H   1  7 TRP H   3.500     . 3.500 2.613 2.354 2.932     .  0 0 "[    .    1    .    2 ]" 1 
       38 1  6 ASP H   1  6 ASP QB  2.900     . 2.900 2.164 1.909 2.909 0.009 14 0 "[    .    1    .    2 ]" 1 
       39 1  5 GLN HA  1  6 ASP H   2.900     . 2.900 2.289 2.188 2.882     .  0 0 "[    .    1    .    2 ]" 1 
       40 1  5 GLN QG  1  6 ASP H   5.000     . 5.000 4.259 3.887 4.870     .  0 0 "[    .    1    .    2 ]" 1 
       41 1  8 GLY QA  1  9 HIS H   3.500     . 3.500 2.431 2.246 2.622     .  0 0 "[    .    1    .    2 ]" 1 
       42 1  9 HIS H   1  9 HIS HB2 3.500     . 3.500 2.296 2.066 2.698     .  0 0 "[    .    1    .    2 ]" 1 
       43 1  9 HIS H   1  9 HIS HB3 3.500     . 3.500 3.502 3.431 3.553 0.053 16 0 "[    .    1    .    2 ]" 1 
       44 1  7 TRP H   1  7 TRP HE3 5.000     . 5.000 3.749 3.602 4.147     .  0 0 "[    .    1    .    2 ]" 1 
       45 1  6 ASP HA  1  7 TRP H   3.500     . 3.500 3.485 3.426 3.552 0.052 20 0 "[    .    1    .    2 ]" 1 
       46 1  6 ASP QB  1  7 TRP H   3.500     . 3.500 2.807 2.384 2.992     .  0 0 "[    .    1    .    2 ]" 1 
       47 1  7 TRP H   1  7 TRP HD1 5.000     . 5.000 3.121 2.781 3.265     .  0 0 "[    .    1    .    2 ]" 1 
       48 1  7 TRP H   1  7 TRP QB  2.900     . 2.900 2.924 2.664 2.996 0.096  8 0 "[    .    1    .    2 ]" 1 
       49 1  5 GLN QB  1  7 TRP H   5.000     . 5.000 3.533 2.990 4.262     .  0 0 "[    .    1    .    2 ]" 1 
       50 1  5 GLN QG  1  7 TRP H   5.000     . 5.000 4.576 3.879 5.015 0.015  5 0 "[    .    1    .    2 ]" 1 
       51 1  7 TRP HE3 1  8 GLY QA  5.000     . 5.000 2.125 1.924 2.369     .  0 0 "[    .    1    .    2 ]" 1 
       52 1  7 TRP QB  1  7 TRP HE3 3.300     . 3.300 2.833 2.724 2.876     .  0 0 "[    .    1    .    2 ]" 1 
       53 1  7 TRP HA  1  7 TRP HE3 5.000     . 5.000 4.193 4.113 4.457     .  0 0 "[    .    1    .    2 ]" 1 
       54 1  5 GLN QB  1  5 GLN QE  6.000 3.000 6.000 3.389 2.961 3.597 0.039 19 0 "[    .    1    .    2 ]" 1 
       55 1  7 TRP QB  1  7 TRP HD1 3.300     . 3.300 2.488 2.470 2.505     .  0 0 "[    .    1    .    2 ]" 1 
       56 1  7 TRP HA  1  7 TRP HD1 5.000     . 5.000 4.391 4.141 4.490     .  0 0 "[    .    1    .    2 ]" 1 
       57 1 11 ARG QB  1 11 ARG HE  5.000     . 5.000 3.642 2.171 4.241     .  0 0 "[    .    1    .    2 ]" 1 
       58 1 10 HIS QB  1 10 HIS HD2 3.300     . 3.300 2.905 2.682 3.314 0.014 10 0 "[    .    1    .    2 ]" 1 
       59 1 11 ARG HA  1 11 ARG QG  3.300     . 3.300 3.261 2.855 3.489 0.189 15 0 "[    .    1    .    2 ]" 1 
       60 1  5 GLN HA  1  5 GLN QG  3.300     . 3.300 2.261 1.906 2.453     .  0 0 "[    .    1    .    2 ]" 1 
       61 1  5 GLN HA  1  5 GLN QB  2.700     . 2.700 2.438 2.326 2.539     .  0 0 "[    .    1    .    2 ]" 1 
       62 1  3 VAL HA  1  3 VAL QG  2.700     . 3.200 2.045 1.989 2.115     .  0 0 "[    .    1    .    2 ]" 1 
       63 1  3 VAL HA  1  4 VAL QG  5.000     . 5.500 3.980 3.620 4.491     .  0 0 "[    .    1    .    2 ]" 1 
       64 1 11 ARG QB  1 11 ARG QD  3.300     . 3.300 2.132 1.899 2.437     .  0 0 "[    .    1    .    2 ]" 1 
       65 1  3 VAL QG  1  6 ASP H   5.000     . 5.500 5.305 4.456 5.574 0.074 10 0 "[    .    1    .    2 ]" 1 
       66 1  4 VAL QG  1  6 ASP H   5.000     . 5.500 4.535 3.752 4.894     .  0 0 "[    .    1    .    2 ]" 1 
       67 1  6 ASP QB  1  7 TRP HD1 6.000 3.000 6.000 3.192 2.919 3.617 0.081 19 0 "[    .    1    .    2 ]" 1 
       68 1  6 ASP H   1  7 TRP HD1 6.000 3.000 6.000 4.338 3.944 4.954     .  0 0 "[    .    1    .    2 ]" 1 
       69 1  7 TRP HD1 1  8 GLY QA  6.000 3.000 6.000 6.109 6.019 6.260 0.260 21 0 "[    .    1    .    2 ]" 1 
       70 1  5 GLN QB  1  7 TRP HE1 6.000 3.000 6.000 5.557 5.074 6.024 0.024 14 0 "[    .    1    .    2 ]" 1 
       71 1  5 GLN QG  1  7 TRP HE1 6.000 3.000 6.000 5.062 3.990 5.936     .  0 0 "[    .    1    .    2 ]" 1 
       72 1  6 ASP QB  1  7 TRP HE3 6.000 3.000 6.000 6.093 5.926 6.168 0.168 15 0 "[    .    1    .    2 ]" 1 
       73 1  6 ASP H   1  7 TRP HE3 6.000 3.000 6.000 5.894 5.528 6.102 0.102  3 0 "[    .    1    .    2 ]" 1 
       74 1  6 ASP QB  1  9 HIS HD2 6.000 3.000 6.000 5.350 4.420 5.890     .  0 0 "[    .    1    .    2 ]" 1 
       75 1  5 GLN QG  1  9 HIS HD2 6.000 3.000 6.000 5.598 5.213 5.986     .  0 0 "[    .    1    .    2 ]" 1 
       76 1  4 VAL QG  1 10 HIS HD2 6.000 3.000 6.500 4.968 3.383 6.364     .  0 0 "[    .    1    .    2 ]" 1 
       77 1  9 HIS H   1 10 HIS H   5.000     . 5.000 4.577 4.207 4.668     .  0 0 "[    .    1    .    2 ]" 1 
       78 1 10 HIS H   1 11 ARG H   3.500     . 3.500 2.863 2.116 3.474     .  0 0 "[    .    1    .    2 ]" 1 
       79 1 12 CYS H   1 13 THR H   5.000     . 5.000 3.348 2.574 4.546     .  0 0 "[    .    1    .    2 ]" 1 
       80 1  6 ASP QB  1  8 GLY H   6.000 3.000 6.000 4.486 4.246 4.657     .  0 0 "[    .    1    .    2 ]" 1 
    stop_

save_


save_distance_constraint_statistics_2
    _Distance_constraint_stats_list.Sf_category                   distance_constraint_statistics
    _Distance_constraint_stats_list.Constraint_list_ID            2
    _Distance_constraint_stats_list.Constraint_count              1
    _Distance_constraint_stats_list.Viol_count                    0
    _Distance_constraint_stats_list.Viol_total                    0.000
    _Distance_constraint_stats_list.Viol_max                      0.000
    _Distance_constraint_stats_list.Viol_rms                      0.0000
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0000
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0000
    _Distance_constraint_stats_list.Cutoff_violation_report       0.500
    _Distance_constraint_stats_list.Details                       .

    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 CYS 0.000 0.000 . 0 "[    .    1    .    2 ]" 
       1 12 CYS 0.000 0.000 . 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 CYS SG 1 12 CYS SG 2.020 . 2.120 2.020 2.018 2.022 . 0 0 "[    .    1    .    2 ]" 2 
    stop_

save_



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