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
579184 2moz 19115 cing 4-filtered-FRED Wattos check violation distance


data_2moz


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              48
    _Distance_constraint_stats_list.Viol_count                    10
    _Distance_constraint_stats_list.Viol_total                    31.832
    _Distance_constraint_stats_list.Viol_max                      0.511
    _Distance_constraint_stats_list.Viol_rms                      0.0490
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0066
    _Distance_constraint_stats_list.Viol_average_violations_only  0.3183
    _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  9 ARG 0.000 0.000 . 0 "[    .    1]" 
       1 10 VAL 0.000 0.000 . 0 "[    .    1]" 
       1 11 SER 0.000 0.000 . 0 "[    .    1]" 
       1 12 ILE 0.000 0.000 . 0 "[    .    1]" 
       1 13 ILE 0.000 0.000 . 0 "[    .    1]" 
       1 14 GLY 0.000 0.000 . 0 "[    .    1]" 
       1 15 THR 0.000 0.000 . 0 "[    .    1]" 
       1 18 VAL 0.000 0.000 . 0 "[    .    1]" 
       1 19 ALA 0.000 0.000 . 0 "[    .    1]" 
       1 23 PHE 3.183 0.511 7 1 "[    . +  1]" 
       1 25 PRO 0.000 0.000 . 0 "[    .    1]" 
       1 26 VAL 0.000 0.000 . 0 "[    .    1]" 
       1 28 VAL 0.000 0.000 . 0 "[    .    1]" 
       1 29 ILE 0.000 0.000 . 0 "[    .    1]" 
       1 30 LEU 0.000 0.000 . 0 "[    .    1]" 
       1 31 LEU 0.000 0.000 . 0 "[    .    1]" 
       1 32 GLY 0.000 0.000 . 0 "[    .    1]" 
       1 33 VAL 0.000 0.000 . 0 "[    .    1]" 
       1 34 VAL 0.000 0.000 . 0 "[    .    1]" 
       1 35 GLY 0.000 0.000 . 0 "[    .    1]" 
       1 36 LEU 0.000 0.000 . 0 "[    .    1]" 
       1 37 SER 0.000 0.000 . 0 "[    .    1]" 
       1 38 ALA 0.000 0.000 . 0 "[    .    1]" 
       1 39 LEU 0.000 0.000 . 0 "[    .    1]" 
       1 40 THR 0.000 0.000 . 0 "[    .    1]" 
       1 41 GLY 0.000 0.000 . 0 "[    .    1]" 
       1 48 LEU 0.000 0.000 . 0 "[    .    1]" 
       1 49 PRO 0.000 0.000 . 0 "[    .    1]" 
       1 50 ALA 0.000 0.000 . 0 "[    .    1]" 
       1 52 ALA 0.000 0.000 . 0 "[    .    1]" 
       1 53 ILE 0.000 0.000 . 0 "[    .    1]" 
       1 54 PHE 0.000 0.000 . 0 "[    .    1]" 
       1 55 ILE 0.000 0.000 . 0 "[    .    1]" 
       1 56 GLY 0.000 0.000 . 0 "[    .    1]" 
       1 57 LEU 0.000 0.000 . 0 "[    .    1]" 
       1 58 THR 0.000 0.000 . 0 "[    .    1]" 
       1 59 ILE 0.000 0.000 . 0 "[    .    1]" 
       1 60 TYR 0.000 0.000 . 0 "[    .    1]" 
       1 61 ALA 0.000 0.000 . 0 "[    .    1]" 
       1 62 ILE 0.000 0.000 . 0 "[    .    1]" 
       1 63 GLN 3.183 0.511 7 1 "[    . +  1]" 
    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  9 ARG CA  1 10 VAL CA  5.000 . 8.000 3.816 3.808 3.824     . 0 0 "[    .    1]" 1 
        2 1 11 SER CA  1 12 ILE CA  5.000 . 8.000 3.819 3.811 3.831     . 0 0 "[    .    1]" 1 
        3 1 11 SER CB  1 12 ILE CD1 5.000 . 8.000 6.417 5.282 7.637     . 0 0 "[    .    1]" 1 
        4 1 11 SER CB  1 12 ILE CG2 5.000 . 8.000 6.197 5.001 6.708     . 0 0 "[    .    1]" 1 
        5 1 13 ILE CD1 1 14 GLY CA  5.000 . 8.000 6.531 3.942 6.993     . 0 0 "[    .    1]" 1 
        6 1 13 ILE CG2 1 14 GLY CA  5.000 . 8.000 4.749 4.145 6.028     . 0 0 "[    .    1]" 1 
        7 1 14 GLY CA  1 15 THR CB  5.000 . 8.000 4.835 4.805 4.865     . 0 0 "[    .    1]" 1 
        8 1 14 GLY CA  1 15 THR CG2 5.000 . 8.000 6.203 6.183 6.228     . 0 0 "[    .    1]" 1 
        9 1 18 VAL CA  1 19 ALA CA  5.000 . 8.000 3.799 3.797 3.802     . 0 0 "[    .    1]" 1 
       10 1 18 VAL CB  1 19 ALA CB  5.000 . 8.000 5.137 5.117 5.182     . 0 0 "[    .    1]" 1 
       11 1 18 VAL CG2 1 19 ALA CB  5.000 . 8.000 5.748 4.281 6.562     . 0 0 "[    .    1]" 1 
       12 1 23 PHE CZ  1 63 GLN CG  5.000 . 8.000 8.318 8.103 8.511 0.511 7 1 "[    . +  1]" 1 
       13 1 25 PRO CD  1 26 VAL CB  5.000 . 8.000 5.946 5.881 6.012     . 0 0 "[    .    1]" 1 
       14 1 28 VAL CA  1 29 ILE CB  5.000 . 8.000 4.859 4.836 4.887     . 0 0 "[    .    1]" 1 
       15 1 28 VAL CA  1 29 ILE CD1 5.000 . 8.000 6.239 5.438 7.299     . 0 0 "[    .    1]" 1 
       16 1 29 ILE CA  1 30 LEU CA  5.000 . 8.000 3.818 3.812 3.830     . 0 0 "[    .    1]" 1 
       17 1 29 ILE CG2 1 30 LEU CA  5.000 . 8.000 4.916 4.041 5.942     . 0 0 "[    .    1]" 1 
       18 1 31 LEU CB  1 32 GLY CA  5.000 . 8.000 4.415 4.403 4.428     . 0 0 "[    .    1]" 1 
       19 1 32 GLY CA  1 33 VAL CB  5.000 . 8.000 4.877 4.862 4.906     . 0 0 "[    .    1]" 1 
       20 1 34 VAL CB  1 35 GLY CA  5.000 . 8.000 4.433 4.416 4.473     . 0 0 "[    .    1]" 1 
       21 1 35 GLY CA  1 36 LEU CB  5.000 . 8.000 4.827 4.805 4.845     . 0 0 "[    .    1]" 1 
       22 1 35 GLY CA  1 36 LEU CG  5.000 . 8.000 5.405 5.062 6.213     . 0 0 "[    .    1]" 1 
       23 1 36 LEU CB  1 37 SER CA  5.000 . 8.000 4.538 4.510 4.584     . 0 0 "[    .    1]" 1 
       24 1 36 LEU CG  1 37 SER CA  5.000 . 8.000 5.799 4.925 6.062     . 0 0 "[    .    1]" 1 
       25 1 37 SER CA  1 38 ALA CA  5.000 . 8.000 3.787 3.774 3.797     . 0 0 "[    .    1]" 1 
       26 1 37 SER CA  1 38 ALA CB  5.000 . 8.000 4.850 4.842 4.856     . 0 0 "[    .    1]" 1 
       27 1 39 LEU CA  1 40 THR CA  5.000 . 8.000 3.855 3.845 3.864     . 0 0 "[    .    1]" 1 
       28 1 40 THR CB  1 41 GLY CA  5.000 . 8.000 4.708 4.582 4.811     . 0 0 "[    .    1]" 1 
       29 1 48 LEU CA  1 49 PRO CD  5.000 . 8.000 3.008 2.989 3.037     . 0 0 "[    .    1]" 1 
       30 1 48 LEU CG  1 49 PRO CD  5.000 . 8.000 4.677 3.893 4.846     . 0 0 "[    .    1]" 1 
       31 1 49 PRO CD  1 50 ALA CA  5.000 . 8.000 5.169 4.881 5.276     . 0 0 "[    .    1]" 1 
       32 1 49 PRO CD  1 50 ALA CB  5.000 . 8.000 5.603 5.243 5.741     . 0 0 "[    .    1]" 1 
       33 1 52 ALA CA  1 53 ILE CA  5.000 . 8.000 3.806 3.799 3.818     . 0 0 "[    .    1]" 1 
       34 1 52 ALA CA  1 53 ILE CB  5.000 . 8.000 4.869 4.856 4.903     . 0 0 "[    .    1]" 1 
       35 1 54 PHE CA  1 55 ILE CA  5.000 . 8.000 3.801 3.795 3.809     . 0 0 "[    .    1]" 1 
       36 1 55 ILE CA  1 56 GLY CA  5.000 . 8.000 3.792 3.785 3.800     . 0 0 "[    .    1]" 1 
       37 1 55 ILE CB  1 56 GLY CA  5.000 . 8.000 4.436 4.417 4.464     . 0 0 "[    .    1]" 1 
       38 1 55 ILE CG1 1 56 GLY CA  5.000 . 8.000 5.921 5.897 5.965     . 0 0 "[    .    1]" 1 
       39 1 55 ILE CG2 1 56 GLY CA  5.000 . 8.000 4.541 4.271 4.648     . 0 0 "[    .    1]" 1 
       40 1 56 GLY CA  1 57 LEU CB  5.000 . 8.000 4.853 4.829 4.878     . 0 0 "[    .    1]" 1 
       41 1 56 GLY CA  1 57 LEU CG  5.000 . 8.000 5.830 5.145 6.240     . 0 0 "[    .    1]" 1 
       42 1 58 THR CA  1 59 ILE CB  5.000 . 8.000 4.855 4.839 4.879     . 0 0 "[    .    1]" 1 
       43 1 58 THR CA  1 59 ILE CG2 5.000 . 8.000 6.103 5.120 6.229     . 0 0 "[    .    1]" 1 
       44 1 60 TYR CA  1 61 ALA CB  5.000 . 8.000 4.888 4.861 4.917     . 0 0 "[    .    1]" 1 
       45 1 61 ALA CA  1 62 ILE CA  5.000 . 8.000 3.821 3.778 3.843     . 0 0 "[    .    1]" 1 
       46 1 61 ALA CA  1 62 ILE CB  5.000 . 8.000 4.880 4.789 4.933     . 0 0 "[    .    1]" 1 
       47 1 61 ALA CA  1 62 ILE CG2 5.000 . 8.000 5.969 4.801 6.274     . 0 0 "[    .    1]" 1 
       48 1 62 ILE CB  1 63 GLN CA  5.000 . 8.000 4.479 4.410 4.553     . 0 0 "[    .    1]" 1 
    stop_

save_



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