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
469346 1aft cing 4-filtered-FRED Wattos check violation distance


data_1aft


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              51
    _Distance_constraint_stats_list.Viol_count                    266
    _Distance_constraint_stats_list.Viol_total                    522.675
    _Distance_constraint_stats_list.Viol_max                      0.204
    _Distance_constraint_stats_list.Viol_rms                      0.0363
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0152
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0756
    _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 PHE 6.392 0.198 25 0 "[    .    1    .    2    . ]" 
       1 3 THR 3.505 0.147 22 0 "[    .    1    .    2    . ]" 
       1 4 LEU 1.977 0.153 22 0 "[    .    1    .    2    . ]" 
       1 5 ASP 6.358 0.182 19 0 "[    .    1    .    2    . ]" 
       1 6 ALA 8.072 0.182 19 0 "[    .    1    .    2    . ]" 
       1 7 ASP 3.857 0.141 13 0 "[    .    1    .    2    . ]" 
       1 8 PHE 4.762 0.204  1 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 5 ASP H  1 6 ALA H  1.800 . 3.300 1.749 1.718 1.933 0.082 17 0 "[    .    1    .    2    . ]" 1 
        2 1 6 ALA H  1 7 ASP H  1.800 . 3.300 2.156 2.037 2.590     .  0 0 "[    .    1    .    2    . ]" 1 
        3 1 7 ASP H  1 8 PHE H  1.800 . 3.300 2.321 1.882 2.745     .  0 0 "[    .    1    .    2    . ]" 1 
        4 1 2 PHE QD 1 3 THR MG 1.800 . 5.000 2.739 2.476 3.246     .  0 0 "[    .    1    .    2    . ]" 1 
        5 1 2 PHE QE 1 3 THR MG 1.800 . 6.000 4.372 4.061 4.480     .  0 0 "[    .    1    .    2    . ]" 1 
        6 1 6 ALA MB 1 8 PHE QD 1.800 . 3.300 2.504 2.033 2.541     .  0 0 "[    .    1    .    2    . ]" 1 
        7 1 6 ALA MB 1 8 PHE QE 1.800 . 3.300 2.418 2.279 2.590     .  0 0 "[    .    1    .    2    . ]" 1 
        8 1 2 PHE QD 1 4 LEU QD 1.800 . 3.300 2.204 2.188 2.217     .  0 0 "[    .    1    .    2    . ]" 1 
        9 1 2 PHE QE 1 4 LEU QD 1.800 . 3.300 2.125 2.037 2.214     .  0 0 "[    .    1    .    2    . ]" 1 
       10 1 2 PHE HZ 1 4 LEU QD 1.800 . 5.000 2.821 2.611 3.773     .  0 0 "[    .    1    .    2    . ]" 1 
       11 1 6 ALA HA 1 8 PHE H  1.800 . 5.000 4.158 3.834 4.835     .  0 0 "[    .    1    .    2    . ]" 1 
       12 1 2 PHE HA 1 2 PHE QD 1.800 . 3.900 3.620 3.614 3.628     .  0 0 "[    .    1    .    2    . ]" 1 
       13 1 2 PHE H  1 2 PHE QD 1.800 . 3.300 1.791 1.602 1.827 0.198 25 0 "[    .    1    .    2    . ]" 1 
       14 1 2 PHE H  1 2 PHE QE 1.800 . 5.600 3.601 3.565 3.785     .  0 0 "[    .    1    .    2    . ]" 1 
       15 1 3 THR HA 1 3 THR MG 1.800 . 3.100 2.306 2.261 2.465     .  0 0 "[    .    1    .    2    . ]" 1 
       16 1 3 THR H  1 3 THR MG 1.800 . 2.700 2.383 2.336 2.405     .  0 0 "[    .    1    .    2    . ]" 1 
       17 1 4 LEU HA 1 4 LEU QD 1.800 . 3.200 2.069 1.979 2.389     .  0 0 "[    .    1    .    2    . ]" 1 
       18 1 4 LEU H  1 4 LEU QD 1.800 . 3.300 1.966 1.846 2.467     .  0 0 "[    .    1    .    2    . ]" 1 
       19 1 6 ALA H  1 6 ALA MB 1.800 . 3.300 2.377 2.317 2.552     .  0 0 "[    .    1    .    2    . ]" 1 
       20 1 8 PHE HA 1 8 PHE QD 1.800 . 3.900 3.497 2.161 3.679     .  0 0 "[    .    1    .    2    . ]" 1 
       21 1 8 PHE H  1 8 PHE QE 1.800 . 5.000 3.760 3.572 4.577     .  0 0 "[    .    1    .    2    . ]" 1 
       22 1 8 PHE H  1 8 PHE QD 1.800 . 3.300 1.938 1.596 3.040 0.204  1 0 "[    .    1    .    2    . ]" 1 
       23 1 7 ASP HA 1 8 PHE QD 1.800 . 5.000 4.466 3.760 4.670     .  0 0 "[    .    1    .    2    . ]" 1 
       24 1 2 PHE HA 1 3 THR MG 1.800 . 4.300 3.634 3.613 3.686     .  0 0 "[    .    1    .    2    . ]" 1 
       25 1 6 ALA MB 1 7 ASP HA 1.800 . 5.000 4.116 3.952 4.181     .  0 0 "[    .    1    .    2    . ]" 1 
       26 1 3 THR HB 1 4 LEU QD 1.800 . 6.000 4.513 4.470 4.561     .  0 0 "[    .    1    .    2    . ]" 1 
       27 1 3 THR HB 1 6 ALA MB 1.800 . 5.000 2.366 2.144 3.492     .  0 0 "[    .    1    .    2    . ]" 1 
       28 1 6 ALA MB 1 7 ASP H  1.800 . 2.700 2.025 1.799 2.277 0.001 19 0 "[    .    1    .    2    . ]" 1 
       29 1 2 PHE QD 1 3 THR H  1.800 . 3.300 2.299 2.216 2.471     .  0 0 "[    .    1    .    2    . ]" 1 
       30 1 2 PHE QE 1 3 THR H  1.800 . 5.000 3.564 3.543 3.634     .  0 0 "[    .    1    .    2    . ]" 1 
       31 1 2 PHE H  1 3 THR MG 1.800 . 5.500 4.618 4.557 4.641     .  0 0 "[    .    1    .    2    . ]" 1 
       32 1 5 ASP H  1 6 ALA MB 1.800 . 5.000 3.777 3.692 4.178     .  0 0 "[    .    1    .    2    . ]" 1 
       33 1 6 ALA MB 1 8 PHE H  1.800 . 3.300 2.269 2.144 2.746     .  0 0 "[    .    1    .    2    . ]" 1 
       34 1 2 PHE QD 1 4 LEU H  1.800 . 5.000 4.609 4.504 4.651     .  0 0 "[    .    1    .    2    . ]" 1 
       35 1 2 PHE H  1 4 LEU QD 1.800 . 6.300 1.732 1.647 1.998 0.153 22 0 "[    .    1    .    2    . ]" 1 
       36 1 7 ASP H  1 7 ASP HA 1.800 . 2.900 2.478 2.371 2.507     .  0 0 "[    .    1    .    2    . ]" 1 
       37 1 2 PHE H  1 2 PHE HA 1.800 . 2.900 2.926 2.873 2.937 0.037 19 0 "[    .    1    .    2    . ]" 1 
       38 1 5 ASP H  1 5 ASP HA 1.800 . 2.900 2.934 2.923 2.945 0.045 23 0 "[    .    1    .    2    . ]" 1 
       39 1 8 PHE H  1 8 PHE HA 1.800 . 2.900 2.924 2.406 2.950 0.050 10 0 "[    .    1    .    2    . ]" 1 
       40 1 6 ALA HA 1 7 ASP H  1.800 . 3.300 3.391 3.377 3.441 0.141 13 0 "[    .    1    .    2    . ]" 1 
       41 1 7 ASP HA 1 8 PHE H  1.800 . 3.300 3.295 2.703 3.382 0.082 11 0 "[    .    1    .    2    . ]" 1 
       42 1 2 PHE HA 1 3 THR H  1.800 . 3.300 3.427 3.415 3.447 0.147 22 0 "[    .    1    .    2    . ]" 1 
       43 1 5 ASP HA 1 6 ALA H  1.800 . 3.300 3.455 3.438 3.482 0.182 19 0 "[    .    1    .    2    . ]" 1 
       44 1 3 THR HB 1 4 LEU H  1.800 . 5.000 4.397 4.187 4.512     .  0 0 "[    .    1    .    2    . ]" 1 
       45 1 4 LEU QD 1 5 ASP H  1.800 . 5.000 3.703 3.589 3.811     .  0 0 "[    .    1    .    2    . ]" 1 
       46 1 3 THR MG 1 5 ASP H  1.800 . 5.500 4.569 4.497 4.607     .  0 0 "[    .    1    .    2    . ]" 1 
       47 1 3 THR MG 1 6 ALA H  1.800 . 5.000 4.283 4.248 4.321     .  0 0 "[    .    1    .    2    . ]" 1 
       48 1 4 LEU HA 1 5 ASP H  1.800 . 3.300 2.646 2.531 2.739     .  0 0 "[    .    1    .    2    . ]" 1 
       49 1 5 ASP HA 1 6 ALA MB 1.800 . 6.000 4.929 4.699 4.981     .  0 0 "[    .    1    .    2    . ]" 1 
       50 1 6 ALA MB 1 8 PHE HA 1.800 . 5.000 4.214 3.408 4.301     .  0 0 "[    .    1    .    2    . ]" 1 
       51 1 3 THR HB 1 6 ALA HA 1.800 . 5.000 4.943 4.823 5.053 0.053 19 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              11
    _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 PHE 0.000 0.000 . 0 "[    .    1    .    2    . ]" 
       1 3 THR 0.000 0.000 . 0 "[    .    1    .    2    . ]" 
       1 4 LEU 0.000 0.000 . 0 "[    .    1    .    2    . ]" 
       1 5 ASP 0.000 0.000 . 0 "[    .    1    .    2    . ]" 
       1 6 ALA 0.000 0.000 . 0 "[    .    1    .    2    . ]" 
       1 7 ASP 0.000 0.000 . 0 "[    .    1    .    2    . ]" 
       1 8 PHE 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 7 ASP QB 1 8 PHE QD 1.800 . 5.900 2.609 2.195 5.015 . 0 0 "[    .    1    .    2    . ]" 2 
        2 1 6 ALA MB 1 8 PHE QB 1.800 . 5.900 3.969 2.825 4.332 . 0 0 "[    .    1    .    2    . ]" 2 
        3 1 2 PHE QB 1 4 LEU QD 1.800 . 5.900 3.634 3.601 3.899 . 0 0 "[    .    1    .    2    . ]" 2 
        4 1 2 PHE H  1 2 PHE QB 1.800 . 3.600 3.075 3.034 3.266 . 0 0 "[    .    1    .    2    . ]" 2 
        5 1 5 ASP H  1 5 ASP QB 1.800 . 3.600 3.019 2.720 3.137 . 0 0 "[    .    1    .    2    . ]" 2 
        6 1 7 ASP H  1 7 ASP QB 1.800 . 3.600 3.306 3.236 3.318 . 0 0 "[    .    1    .    2    . ]" 2 
        7 1 6 ALA HA 1 7 ASP QB 1.800 . 5.900 4.247 4.191 4.476 . 0 0 "[    .    1    .    2    . ]" 2 
        8 1 2 PHE QB 1 3 THR H  1.800 . 4.200 2.402 2.342 2.556 . 0 0 "[    .    1    .    2    . ]" 2 
        9 1 5 ASP QB 1 6 ALA H  1.800 . 4.200 3.045 2.225 3.371 . 0 0 "[    .    1    .    2    . ]" 2 
       10 1 7 ASP QB 1 8 PHE H  1.800 . 4.200 2.757 1.990 3.817 . 0 0 "[    .    1    .    2    . ]" 2 
       11 1 4 LEU HA 1 5 ASP QB 1.800 . 5.900 5.044 4.934 5.151 . 0 0 "[    .    1    .    2    . ]" 2 
    stop_

save_



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