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
640706 6ed9 30506 cing 4-filtered-FRED Wattos check violation distance


data_6ed9


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              29
    _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                       
;
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 DT 0.000 0.000 . 0 "[    .    1]" 
       1 2 DG 0.000 0.000 . 0 "[    .    1]" 
       1 3 DG 0.000 0.000 . 0 "[    .    1]" 
       1 4 DG 0.000 0.000 . 0 "[    .    1]" 
       1 5 DC 0.000 0.000 . 0 "[    .    1]" 
       1 7 DG 0.000 0.000 . 0 "[    .    1]" 
       1 8 DG 0.000 0.000 . 0 "[    .    1]" 
       1 9 DA 0.000 0.000 . 0 "[    .    1]" 
       2 1 DT 0.000 0.000 . 0 "[    .    1]" 
       2 2 DC 0.000 0.000 . 0 "[    .    1]" 
       2 3 DC 0.000 0.000 . 0 "[    .    1]" 
       2 4 DC 0.000 0.000 . 0 "[    .    1]" 
       2 5 DG 0.000 0.000 . 0 "[    .    1]" 
       2 6 DC 0.000 0.000 . 0 "[    .    1]" 
       2 7 DC 0.000 0.000 . 0 "[    .    1]" 
       2 8 DC 0.000 0.000 . 0 "[    .    1]" 
       2 9 DA 0.000 0.000 . 0 "[    .    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 1 DT H1' 1 1 DT H2'  . . 10.300 3.036 3.029 3.049 . 0 0 "[    .    1]" 1 
        2 1 2 DG H1' 1 2 DG H2'' . .  7.700 2.380 2.270 2.419 . 0 0 "[    .    1]" 1 
        3 1 3 DG H1' 1 3 DG H2'' . .  6.400 2.407 2.376 2.431 . 0 0 "[    .    1]" 1 
        4 1 4 DG H1' 1 4 DG H2'' . .  5.600 2.387 2.331 2.408 . 0 0 "[    .    1]" 1 
        5 1 5 DC H1' 1 5 DC H2'  . .  9.400 3.034 2.984 3.054 . 0 0 "[    .    1]" 1 
        6 1 5 DC H1' 1 5 DC H2'' . .  8.100 2.365 2.252 2.425 . 0 0 "[    .    1]" 1 
        7 1 7 DG H1' 1 7 DG H2'  . . 10.700 3.011 2.736 3.050 . 0 0 "[    .    1]" 1 
        8 1 7 DG H1' 1 7 DG H2'' . .  6.400 2.391 2.306 2.426 . 0 0 "[    .    1]" 1 
        9 1 8 DG H1' 1 8 DG H2'  . . 10.200 2.941 2.740 3.043 . 0 0 "[    .    1]" 1 
       10 1 8 DG H1' 1 8 DG H2'' . .  6.800 2.284 2.246 2.395 . 0 0 "[    .    1]" 1 
       11 1 9 DA H1' 1 9 DA H2'  . .  8.100 2.854 2.769 3.049 . 0 0 "[    .    1]" 1 
       12 1 9 DA H1' 1 9 DA H2'' . .  7.600 2.317 2.289 2.410 . 0 0 "[    .    1]" 1 
       13 2 9 DA H1' 2 9 DA H2'  . .  8.100 2.863 2.776 3.051 . 0 0 "[    .    1]" 1 
       14 2 9 DA H1' 2 9 DA H2'' . .  7.200 2.316 2.268 2.418 . 0 0 "[    .    1]" 1 
       15 2 8 DC H1' 2 8 DC H2'  . .  8.100 2.948 2.832 3.044 . 0 0 "[    .    1]" 1 
       16 2 8 DC H1' 2 8 DC H2'' . .  9.800 2.291 2.238 2.373 . 0 0 "[    .    1]" 1 
       17 2 7 DC H1' 2 7 DC H2'  . .  8.100 2.873 2.729 3.045 . 0 0 "[    .    1]" 1 
       18 2 7 DC H1' 2 7 DC H2'' . . 11.100 2.315 2.261 2.392 . 0 0 "[    .    1]" 1 
       19 2 6 DC H1' 2 6 DC H2'  . .  8.100 2.993 2.832 3.059 . 0 0 "[    .    1]" 1 
       20 2 6 DC H1' 2 6 DC H2'' . .  8.500 2.318 2.231 2.414 . 0 0 "[    .    1]" 1 
       21 2 5 DG H1' 2 5 DG H2'' . .  5.900 2.354 2.281 2.412 . 0 0 "[    .    1]" 1 
       22 2 4 DC H1' 2 4 DC H2'  . .  8.100 3.030 3.001 3.053 . 0 0 "[    .    1]" 1 
       23 2 4 DC H1' 2 4 DC H2'' . .  9.000 2.361 2.303 2.423 . 0 0 "[    .    1]" 1 
       24 2 3 DC H1' 2 3 DC H2'  . .  9.800 3.046 3.040 3.050 . 0 0 "[    .    1]" 1 
       25 2 3 DC H1' 2 3 DC H2'' . . 10.700 2.401 2.374 2.428 . 0 0 "[    .    1]" 1 
       26 2 2 DC H1' 2 2 DC H2'  . . 10.200 3.038 3.004 3.048 . 0 0 "[    .    1]" 1 
       27 2 2 DC H1' 2 2 DC H2'' . .  6.400 2.369 2.286 2.415 . 0 0 "[    .    1]" 1 
       28 2 1 DT H1' 2 1 DT H2'  . .  8.500 3.028 3.023 3.041 . 0 0 "[    .    1]" 1 
       29 2 1 DT H1' 2 1 DT H2'' . .  8.500 2.338 2.326 2.379 . 0 0 "[    .    1]" 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              50
    _Distance_constraint_stats_list.Viol_count                    494
    _Distance_constraint_stats_list.Viol_total                    681.190
    _Distance_constraint_stats_list.Viol_max                      0.297
    _Distance_constraint_stats_list.Viol_rms                      0.0699
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.1362
    _Distance_constraint_stats_list.Viol_average_violations_only  0.1379
    _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 1 DT 6.880 0.297  8 0 "[    .    1]" 
       1 2 DG 7.504 0.236  8 0 "[    .    1]" 
       1 3 DG 8.028 0.239  9 0 "[    .    1]" 
       1 4 DG 7.420 0.233  7 0 "[    .    1]" 
       1 5 DC 7.830 0.249  1 0 "[    .    1]" 
       1 6 DG 7.905 0.263  6 0 "[    .    1]" 
       1 7 DG 7.508 0.238  9 0 "[    .    1]" 
       1 8 DG 8.165 0.244  5 0 "[    .    1]" 
       1 9 DA 6.878 0.259 10 0 "[    .    1]" 
       2 1 DT 6.878 0.259 10 0 "[    .    1]" 
       2 2 DC 8.165 0.244  5 0 "[    .    1]" 
       2 3 DC 7.508 0.238  9 0 "[    .    1]" 
       2 4 DC 7.905 0.263  6 0 "[    .    1]" 
       2 5 DG 7.830 0.249  1 0 "[    .    1]" 
       2 6 DC 7.420 0.233  7 0 "[    .    1]" 
       2 7 DC 8.028 0.239  9 0 "[    .    1]" 
       2 8 DC 7.504 0.236  8 0 "[    .    1]" 
       2 9 DA 6.880 0.297  8 0 "[    .    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 1 DT H3  2 9 DA N1  . . 1.800 1.955 1.897 1.988 0.188  7 0 "[    .    1]" 2 
        2 1 1 DT N3  2 9 DA N1  . . 2.700 2.952 2.905 2.986 0.286  7 0 "[    .    1]" 2 
        3 1 1 DT O4  2 9 DA H61 . . 1.800 1.889 1.854 2.009 0.209  8 0 "[    .    1]" 2 
        4 1 1 DT O4  2 9 DA N6  . . 2.700 2.893 2.860 2.997 0.297  8 0 "[    .    1]" 2 
        5 1 2 DG H21 2 8 DC O2  . . 1.800 1.814 1.803 1.834 0.034  4 0 "[    .    1]" 2 
        6 1 2 DG N2  2 8 DC O2  . . 2.700 2.819 2.808 2.842 0.142  4 0 "[    .    1]" 2 
        7 1 2 DG H1  2 8 DC N3  . . 1.800 1.918 1.896 1.932 0.132  8 0 "[    .    1]" 2 
        8 1 2 DG N1  2 8 DC N3  . . 2.700 2.921 2.895 2.936 0.236  8 0 "[    .    1]" 2 
        9 1 2 DG O6  2 8 DC H41 . . 1.800 1.885 1.873 1.900 0.100 10 0 "[    .    1]" 2 
       10 1 2 DG O6  2 8 DC N4  . . 2.700 2.894 2.882 2.910 0.210 10 0 "[    .    1]" 2 
       11 1 3 DG H21 2 7 DC O2  . . 1.800 1.826 1.799 1.850 0.050  2 0 "[    .    1]" 2 
       12 1 3 DG N2  2 7 DC O2  . . 2.700 2.830 2.801 2.857 0.157  2 0 "[    .    1]" 2 
       13 1 3 DG H1  2 7 DC N3  . . 1.800 1.929 1.917 1.941 0.141  9 0 "[    .    1]" 2 
       14 1 3 DG N1  2 7 DC N3  . . 2.700 2.928 2.917 2.939 0.239  9 0 "[    .    1]" 2 
       15 1 3 DG O6  2 7 DC H41 . . 1.800 1.891 1.870 1.921 0.121  4 0 "[    .    1]" 2 
       16 1 3 DG O6  2 7 DC N4  . . 2.700 2.899 2.879 2.927 0.227  4 0 "[    .    1]" 2 
       17 1 4 DG H21 2 6 DC O2  . . 1.800 1.808 1.790 1.827 0.027  9 0 "[    .    1]" 2 
       18 1 4 DG N2  2 6 DC O2  . . 2.700 2.810 2.789 2.834 0.134  9 0 "[    .    1]" 2 
       19 1 4 DG H1  2 6 DC N3  . . 1.800 1.923 1.899 1.940 0.140  5 0 "[    .    1]" 2 
       20 1 4 DG N1  2 6 DC N3  . . 2.700 2.920 2.895 2.933 0.233  7 0 "[    .    1]" 2 
       21 1 4 DG O6  2 6 DC H41 . . 1.800 1.887 1.854 1.926 0.126  8 0 "[    .    1]" 2 
       22 1 4 DG O6  2 6 DC N4  . . 2.700 2.892 2.864 2.930 0.230  8 0 "[    .    1]" 2 
       23 1 5 DC O2  2 5 DG H21 . . 1.800 1.834 1.794 1.866 0.066  6 0 "[    .    1]" 2 
       24 1 5 DC O2  2 5 DG N2  . . 2.700 2.839 2.803 2.871 0.171  6 0 "[    .    1]" 2 
       25 1 5 DC N3  2 5 DG H1  . . 1.800 1.934 1.902 1.950 0.150  1 0 "[    .    1]" 2 
       26 1 5 DC N3  2 5 DG N1  . . 2.700 2.933 2.905 2.949 0.249  1 0 "[    .    1]" 2 
       27 1 5 DC H41 2 5 DG O6  . . 1.800 1.868 1.838 1.897 0.097  8 0 "[    .    1]" 2 
       28 1 5 DC N4  2 5 DG O6  . . 2.700 2.875 2.847 2.908 0.208  8 0 "[    .    1]" 2 
       29 1 6 DG H21 2 4 DC O2  . . 1.800 1.828 1.799 1.848 0.048  2 0 "[    .    1]" 2 
       30 1 6 DG N2  2 4 DC O2  . . 2.700 2.833 2.805 2.853 0.153  5 0 "[    .    1]" 2 
       31 1 6 DG H1  2 4 DC N3  . . 1.800 1.915 1.897 1.934 0.134  8 0 "[    .    1]" 2 
       32 1 6 DG N1  2 4 DC N3  . . 2.700 2.917 2.896 2.937 0.237  8 0 "[    .    1]" 2 
       33 1 6 DG O6  2 4 DC H41 . . 1.800 1.895 1.848 1.957 0.157  6 0 "[    .    1]" 2 
       34 1 6 DG O6  2 4 DC N4  . . 2.700 2.902 2.857 2.963 0.263  6 0 "[    .    1]" 2 
       35 1 7 DG H21 2 3 DC O2  . . 1.800 1.814 1.797 1.829 0.029  6 0 "[    .    1]" 2 
       36 1 7 DG N2  2 3 DC O2  . . 2.700 2.815 2.794 2.828 0.128  6 0 "[    .    1]" 2 
       37 1 7 DG H1  2 3 DC N3  . . 1.800 1.926 1.909 1.940 0.140  9 0 "[    .    1]" 2 
       38 1 7 DG N1  2 3 DC N3  . . 2.700 2.923 2.910 2.938 0.238  9 0 "[    .    1]" 2 
       39 1 7 DG O6  2 3 DC H41 . . 1.800 1.882 1.865 1.912 0.112  2 0 "[    .    1]" 2 
       40 1 7 DG O6  2 3 DC N4  . . 2.700 2.889 2.870 2.917 0.217  2 0 "[    .    1]" 2 
       41 1 8 DG H21 2 2 DC O2  . . 1.800 1.832 1.808 1.905 0.105  3 0 "[    .    1]" 2 
       42 1 8 DG N2  2 2 DC O2  . . 2.700 2.836 2.811 2.907 0.207  3 0 "[    .    1]" 2 
       43 1 8 DG H1  2 2 DC N3  . . 1.800 1.926 1.915 1.946 0.146  5 0 "[    .    1]" 2 
       44 1 8 DG N1  2 2 DC N3  . . 2.700 2.927 2.918 2.944 0.244  5 0 "[    .    1]" 2 
       45 1 8 DG O6  2 2 DC H41 . . 1.800 1.894 1.863 1.915 0.115  9 0 "[    .    1]" 2 
       46 1 8 DG O6  2 2 DC N4  . . 2.700 2.902 2.870 2.923 0.223  9 0 "[    .    1]" 2 
       47 1 9 DA N1  2 1 DT H3  . . 1.800 1.944 1.908 1.957 0.157  8 0 "[    .    1]" 2 
       48 1 9 DA N1  2 1 DT N3  . . 2.700 2.945 2.916 2.958 0.258  4 0 "[    .    1]" 2 
       49 1 9 DA H61 2 1 DT O4  . . 1.800 1.896 1.880 1.952 0.152 10 0 "[    .    1]" 2 
       50 1 9 DA N6  2 1 DT O4  . . 2.700 2.904 2.888 2.959 0.259 10 0 "[    .    1]" 2 
    stop_

save_



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