BMRB

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
389619 1nts RC 5776 cing 4-filtered-FRED Wattos check violation distance


data_1nts


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              116
    _Distance_constraint_stats_list.Viol_count                    15
    _Distance_constraint_stats_list.Viol_total                    3.175
    _Distance_constraint_stats_list.Viol_max                      0.456
    _Distance_constraint_stats_list.Viol_rms                      0.0915
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0274
    _Distance_constraint_stats_list.Viol_average_violations_only  0.2116
    _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 A   0.103 0.089 1 0 "[ ]" 
       1 2 A   0.924 0.437 1 0 "[ ]" 
       1 3 A   0.822 0.437 1 0 "[ ]" 
       1 4 G   0.214 0.214 1 0 "[ ]" 
       1 5 G   0.000 0.000 . 0 "[ ]" 
       1 6 A   0.291 0.291 1 0 "[ ]" 
       1 7 G   0.291 0.291 1 0 "[ ]" 
       1 8 G   0.340 0.340 1 0 "[ ]" 
       1 9 A   0.000 0.000 . 0 "[ ]" 
       2 1 5PC 0.188 0.188 1 0 "[ ]" 
       2 2 5PC 0.197 0.188 1 0 "[ ]" 
       2 3 PDU 0.196 0.115 1 0 "[ ]" 
       2 4 5PC 0.086 0.072 1 0 "[ ]" 
       2 5 5PC 0.415 0.415 1 0 "[ ]" 
       2 6 PDU 0.415 0.415 1 0 "[ ]" 
       2 7 PDU 0.593 0.456 1 0 "[ ]" 
    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 A   H2  1 2 A   H1' . 2.296 4.263 4.277 4.277 4.277 0.014 1 0 "[ ]" 1 
         2 2 1 5PC H1' 2 2 5PC H6  . 2.917 5.417 4.630 4.630 4.630     . 0 0 "[ ]" 1 
         3 2 1 5PC H3' 2 2 5PC H6  . 2.924 5.430 2.736 2.736 2.736 0.188 1 0 "[ ]" 1 
         4 2 2 5PC H3' 2 2 5PC H6  .     . 3.302 3.157 3.157 3.157     . 0 0 "[ ]" 1 
         5 1 1 A   H1' 1 1 A   H8  . 2.211 4.107 3.606 3.606 3.606     . 0 0 "[ ]" 1 
         6 1 1 A   H3' 1 1 A   H8  . 2.636 4.895 3.708 3.708 3.708     . 0 0 "[ ]" 1 
         7 1 1 A   H1' 1 1 A   H2' . 2.160 4.012 2.869 2.869 2.869     . 0 0 "[ ]" 1 
         8 1 1 A   H1' 1 1 A   H3' . 2.988 5.549 3.805 3.805 3.805     . 0 0 "[ ]" 1 
         9 1 1 A   H1' 1 1 A   H4' . 2.788 5.177 3.126 3.126 3.126     . 0 0 "[ ]" 1 
        10 1 1 A   H3' 1 2 A   H8  . 2.351 4.366 2.262 2.262 2.262 0.089 1 0 "[ ]" 1 
        11 2 3 PDU H1' 2 3 PDU H6  . 2.556 4.747 3.855 3.855 3.855     . 0 0 "[ ]" 1 
        12 1 2 A   H1' 1 2 A   H8  . 2.965 5.506 3.841 3.841 3.841     . 0 0 "[ ]" 1 
        13 1 2 A   H1' 1 2 A   H2' . 2.093 3.887 2.830 2.830 2.830     . 0 0 "[ ]" 1 
        14 2 3 PDU H1' 2 3 PDU H3' . 2.800 5.201 3.890 3.890 3.890     . 0 0 "[ ]" 1 
        15 2 3 PDU H1' 2 3 PDU H4' . 2.459 4.567 3.246 3.246 3.246     . 0 0 "[ ]" 1 
        16 1 2 A   H1' 1 2 A   H4' . 2.489 4.623 3.313 3.313 3.313     . 0 0 "[ ]" 1 
        17 2 3 PDU H1' 2 4 5PC H6  . 2.866 5.322 4.058 4.058 4.058     . 0 0 "[ ]" 1 
        18 1 2 A   H1' 1 3 A   H8  . 2.545 4.726 5.163 5.163 5.163 0.437 1 0 "[ ]" 1 
        19 2 3 PDU H3' 2 3 PDU H6  . 2.213 4.111 4.226 4.226 4.226 0.115 1 0 "[ ]" 1 
        20 1 3 A   H2  2 7 PDU H1' . 2.667 4.954 3.907 3.907 3.907     . 0 0 "[ ]" 1 
        21 2 3 PDU H3' 2 4 5PC H6  . 2.486 4.616 4.688 4.688 4.688 0.072 1 0 "[ ]" 1 
        22 2 4 5PC H3' 2 4 5PC H6  . 2.546 4.728 3.332 3.332 3.332     . 0 0 "[ ]" 1 
        23 1 2 A   H2' 1 3 A   H8  .     . 3.209 2.447 2.447 2.447     . 0 0 "[ ]" 1 
        24 1 3 A   H1' 1 3 A   H8  . 2.715 5.041 3.857 3.857 3.857     . 0 0 "[ ]" 1 
        25 1 3 A   H2' 1 3 A   H8  . 2.674 4.965 3.833 3.833 3.833     . 0 0 "[ ]" 1 
        26 1 3 A   H3' 1 3 A   H8  .     . 3.359 2.790 2.790 2.790     . 0 0 "[ ]" 1 
        27 1 3 A   H4' 1 3 A   H8  . 2.718 5.048 4.460 4.460 4.460     . 0 0 "[ ]" 1 
        28 1 2 A   H2  1 3 A   H1' . 2.109 3.916 4.300 4.300 4.300 0.384 1 0 "[ ]" 1 
        29 2 4 5PC H1' 2 4 5PC H6  . 2.952 5.483 3.809 3.809 3.809     . 0 0 "[ ]" 1 
        30 2 4 5PC H1' 2 4 5PC H4' . 2.670 4.959 2.656 2.656 2.656 0.014 1 0 "[ ]" 1 
        31 2 4 5PC H1' 2 5 5PC H6  . 3.020 5.608 4.337 4.337 4.337     . 0 0 "[ ]" 1 
        32 1 3 A   H1' 1 4 G   H8  . 3.343 6.000 4.762 4.762 4.762     . 0 0 "[ ]" 1 
        33 1 3 A   H1' 1 3 A   H2' .     . 3.245 2.784 2.784 2.784     . 0 0 "[ ]" 1 
        34 1 3 A   H1' 1 3 A   H3' . 2.514 4.669 3.853 3.853 3.853     . 0 0 "[ ]" 1 
        35 2 5 5PC H4' 2 5 5PC H6  . 2.724 5.059 4.287 4.287 4.287     . 0 0 "[ ]" 1 
        36 1 3 A   H2' 1 4 G   H8  .     . 3.030 2.165 2.165 2.165     . 0 0 "[ ]" 1 
        37 1 3 A   H3' 1 4 G   H8  . 2.280 4.234 3.422 3.422 3.422     . 0 0 "[ ]" 1 
        38 1 4 G   H1' 1 4 G   H8  . 2.685 4.986 3.798 3.798 3.798     . 0 0 "[ ]" 1 
        39 1 4 G   H2' 1 4 G   H8  . 2.402 4.461 4.002 4.002 4.002     . 0 0 "[ ]" 1 
        40 1 4 G   H3' 1 4 G   H8  .     . 3.560 3.094 3.094 3.094     . 0 0 "[ ]" 1 
        41 1 4 G   H4' 1 4 G   H8  . 2.315 4.299 4.513 4.513 4.513 0.214 1 0 "[ ]" 1 
        42 1 3 A   H2  1 4 G   H1' . 2.298 4.268 4.151 4.151 4.151     . 0 0 "[ ]" 1 
        43 1 3 A   H2' 1 4 G   H1' . 2.710 5.033 4.045 4.045 4.045     . 0 0 "[ ]" 1 
        44 2 5 5PC H1' 2 5 5PC H6  . 2.681 4.978 3.788 3.788 3.788     . 0 0 "[ ]" 1 
        45 1 4 G   H1' 1 4 G   H3' . 2.546 4.729 3.870 3.870 3.870     . 0 0 "[ ]" 1 
        46 2 5 5PC H1' 2 5 5PC H3' . 3.036 5.639 3.907 3.907 3.907     . 0 0 "[ ]" 1 
        47 2 5 5PC H1' 2 5 5PC H4' . 2.211 4.107 3.080 3.080 3.080     . 0 0 "[ ]" 1 
        48 1 4 G   H1' 1 4 G   H4' . 2.296 4.263 3.282 3.282 3.282     . 0 0 "[ ]" 1 
        49 1 4 G   H1' 1 4 G   H2' .     . 3.232 2.829 2.829 2.829     . 0 0 "[ ]" 1 
        50 2 5 5PC H3' 2 5 5PC H6  .     . 3.676 2.764 2.764 2.764     . 0 0 "[ ]" 1 
        51 2 5 5PC H1' 2 6 PDU H6  . 2.237 4.154 4.569 4.569 4.569 0.415 1 0 "[ ]" 1 
        52 1 4 G   H1' 1 5 G   H8  . 2.876 5.341 5.097 5.097 5.097     . 0 0 "[ ]" 1 
        53 1 4 G   H2' 1 5 G   H8  .     . 3.068 2.347 2.347 2.347     . 0 0 "[ ]" 1 
        54 1 4 G   H3' 1 5 G   H8  .     . 3.479 3.442 3.442 3.442     . 0 0 "[ ]" 1 
        55 1 5 G   H1' 1 5 G   H8  . 2.682 4.981 3.828 3.828 3.828     . 0 0 "[ ]" 1 
        56 1 5 G   H2' 1 5 G   H8  . 2.413 4.481 3.995 3.995 3.995     . 0 0 "[ ]" 1 
        57 1 5 G   H3' 1 5 G   H8  .     . 3.534 2.948 2.948 2.948     . 0 0 "[ ]" 1 
        58 1 5 G   H4' 1 5 G   H8  . 2.413 4.481 4.464 4.464 4.464     . 0 0 "[ ]" 1 
        59 1 4 G   H2' 1 5 G   H1' . 2.439 4.530 4.115 4.115 4.115     . 0 0 "[ ]" 1 
        60 2 6 PDU H1' 2 6 PDU H6  . 2.787 5.175 3.793 3.793 3.793     . 0 0 "[ ]" 1 
        61 1 5 G   H1' 1 5 G   H2' .     . 3.415 2.752 2.752 2.752     . 0 0 "[ ]" 1 
        62 1 5 G   H1' 1 5 G   H3' . 2.421 4.496 3.840 3.840 3.840     . 0 0 "[ ]" 1 
        63 2 6 PDU H1' 2 6 PDU H3' . 2.884 5.355 3.925 3.925 3.925     . 0 0 "[ ]" 1 
        64 1 5 G   H1' 1 5 G   H4' . 2.460 4.569 3.362 3.362 3.362     . 0 0 "[ ]" 1 
        65 2 6 PDU H1' 2 6 PDU H4' . 2.699 5.013 3.465 3.465 3.465     . 0 0 "[ ]" 1 
        66 2 6 PDU H1' 2 7 PDU H6  . 3.553 6.000 4.375 4.375 4.375     . 0 0 "[ ]" 1 
        67 1 5 G   H1' 1 6 A   H8  . 3.350 6.000 4.633 4.633 4.633     . 0 0 "[ ]" 1 
        68 2 6 PDU H3' 2 6 PDU H6  . 2.631 4.886 4.332 4.332 4.332     . 0 0 "[ ]" 1 
        69 1 6 A   H2  2 4 5PC H1' . 2.312 4.294 3.226 3.226 3.226     . 0 0 "[ ]" 1 
        70 2 6 PDU H3' 2 7 PDU H6  . 2.840 5.274 4.068 4.068 4.068     . 0 0 "[ ]" 1 
        71 2 7 PDU H4' 2 7 PDU H6  . 3.168 5.884 4.755 4.755 4.755     . 0 0 "[ ]" 1 
        72 1 5 G   H2' 1 6 A   H8  .     . 3.118 2.095 2.095 2.095     . 0 0 "[ ]" 1 
        73 1 5 G   H3' 1 6 A   H8  . 2.464 4.575 3.161 3.161 3.161     . 0 0 "[ ]" 1 
        74 1 6 A   H1' 1 6 A   H8  . 3.029 5.625 3.778 3.778 3.778     . 0 0 "[ ]" 1 
        75 1 6 A   H4' 1 6 A   H8  . 3.373 6.000 4.489 4.489 4.489     . 0 0 "[ ]" 1 
        76 1 6 A   H1' 1 6 A   H4' . 2.729 5.068 3.328 3.328 3.328     . 0 0 "[ ]" 1 
        77 1 5 G   H2' 1 6 A   H1' . 3.536 6.000 4.036 4.036 4.036     . 0 0 "[ ]" 1 
        78 2 7 PDU H1' 2 7 PDU H6  . 2.504 4.650 3.852 3.852 3.852     . 0 0 "[ ]" 1 
        79 1 6 A   H1' 1 6 A   H2' . 2.083 3.869 2.802 2.802 2.802     . 0 0 "[ ]" 1 
        80 1 6 A   H1' 1 6 A   H3' . 2.560 4.755 3.859 3.859 3.859     . 0 0 "[ ]" 1 
        81 2 7 PDU H1' 2 7 PDU H4' . 2.840 5.274 2.703 2.703 2.703 0.137 1 0 "[ ]" 1 
        82 1 6 A   H1' 1 7 G   H8  . 3.200 5.942 4.892 4.892 4.892     . 0 0 "[ ]" 1 
        83 2 7 PDU H3' 2 7 PDU H6  .     . 3.659 4.115 4.115 4.115 0.456 1 0 "[ ]" 1 
        84 1 6 A   H3' 1 6 A   H8  . 2.296 4.263 3.131 3.131 3.131     . 0 0 "[ ]" 1 
        85 1 6 A   H2' 1 7 G   H8  .     . 3.162 2.219 2.219 2.219     . 0 0 "[ ]" 1 
        86 1 6 A   H3' 1 7 G   H8  . 3.016 5.601 3.390 3.390 3.390     . 0 0 "[ ]" 1 
        87 1 7 G   H1' 1 7 G   H8  . 3.222 5.984 3.808 3.808 3.808     . 0 0 "[ ]" 1 
        88 1 7 G   H2' 1 7 G   H8  . 2.395 4.447 4.011 4.011 4.011     . 0 0 "[ ]" 1 
        89 1 7 G   H3' 1 7 G   H8  . 2.109 3.916 3.023 3.023 3.023     . 0 0 "[ ]" 1 
        90 1 6 A   H2  1 7 G   H1' .     . 3.712 4.003 4.003 4.003 0.291 1 0 "[ ]" 1 
        91 1 7 G   H1' 1 7 G   H4' . 2.425 4.503 3.330 3.330 3.330     . 0 0 "[ ]" 1 
        92 1 7 G   H1' 1 7 G   H2' .     . 3.231 2.805 2.805 2.805     . 0 0 "[ ]" 1 
        93 1 7 G   H1' 1 8 G   H8  . 3.138 5.829 4.906 4.906 4.906     . 0 0 "[ ]" 1 
        94 1 7 G   H2' 1 8 G   H8  .     . 3.021 2.237 2.237 2.237     . 0 0 "[ ]" 1 
        95 1 7 G   H3' 1 8 G   H8  . 2.592 4.814 3.141 3.141 3.141     . 0 0 "[ ]" 1 
        96 1 8 G   H3' 1 8 G   H8  .     . 3.660 3.106 3.106 3.106     . 0 0 "[ ]" 1 
        97 1 8 G   H4' 1 8 G   H8  . 2.233 4.146 4.486 4.486 4.486 0.340 1 0 "[ ]" 1 
        98 1 8 G   H1' 1 8 G   H8  . 2.992 5.556 3.798 3.798 3.798     . 0 0 "[ ]" 1 
        99 1 8 G   H1' 1 8 G   H3' . 2.504 4.651 3.860 3.860 3.860     . 0 0 "[ ]" 1 
       100 1 8 G   H1' 1 8 G   H4' . 2.318 4.304 3.355 3.355 3.355     . 0 0 "[ ]" 1 
       101 1 8 G   H1' 1 9 A   H8  . 3.155 5.860 4.778 4.778 4.778     . 0 0 "[ ]" 1 
       102 1 8 G   H1' 1 8 G   H2' .     . 3.168 2.783 2.783 2.783     . 0 0 "[ ]" 1 
       103 1 8 G   H2' 1 9 A   H8  .     . 3.192 2.220 2.220 2.220     . 0 0 "[ ]" 1 
       104 1 8 G   H3' 1 9 A   H8  .     . 3.504 2.934 2.934 2.934     . 0 0 "[ ]" 1 
       105 1 9 A   H1' 1 9 A   H8  . 2.992 5.556 3.790 3.790 3.790     . 0 0 "[ ]" 1 
       106 1 9 A   H3' 1 9 A   H8  .     . 3.564 3.183 3.183 3.183     . 0 0 "[ ]" 1 
       107 1 9 A   H1' 1 9 A   H3' . 3.014 5.598 3.895 3.895 3.895     . 0 0 "[ ]" 1 
       108 1 9 A   H1' 1 9 A   H2' .     . 3.317 2.847 2.847 2.847     . 0 0 "[ ]" 1 
       109 1 1 A   H2' 1 2 A   H8  .     . 5.000 2.840 2.840 2.840     . 0 0 "[ ]" 1 
       110 1 2 A   H3' 1 2 A   H8  .     . 5.000 2.861 2.861 2.861     . 0 0 "[ ]" 1 
       111 1 7 G   H4' 1 7 G   H8  .     . 5.000 4.479 4.479 4.479     . 0 0 "[ ]" 1 
       112 1 7 G   H2' 1 8 G   H1' .     . 5.000 3.995 3.995 3.995     . 0 0 "[ ]" 1 
       113 2 2 5PC H1' 2 3 PDU H6  .     . 5.000 5.009 5.009 5.009 0.009 1 0 "[ ]" 1 
       114 2 2 5PC H1' 2 2 5PC H6  .     . 5.000 3.720 3.720 3.720     . 0 0 "[ ]" 1 
       115 2 5 5PC H3' 2 6 PDU H6  .     . 5.000 4.201 4.201 4.201     . 0 0 "[ ]" 1 
       116 2 6 PDU H4' 2 6 PDU H6  .     . 5.000 4.232 4.232 4.232     . 0 0 "[ ]" 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              18
    _Distance_constraint_stats_list.Viol_count                    2
    _Distance_constraint_stats_list.Viol_total                    0.003
    _Distance_constraint_stats_list.Viol_max                      0.002
    _Distance_constraint_stats_list.Viol_rms                      0.0005
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0002
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0015
    _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 A   0.002 0.002 1 0 "[ ]" 
       1 3 A   0.000 0.000 . 0 "[ ]" 
       1 4 G   0.000 0.000 . 0 "[ ]" 
       1 5 G   0.001 0.001 1 0 "[ ]" 
       1 6 A   0.000 0.000 . 0 "[ ]" 
       1 7 G   0.000 0.000 . 0 "[ ]" 
       1 8 G   0.000 0.000 . 0 "[ ]" 
       2 1 5PC 0.000 0.000 . 0 "[ ]" 
       2 2 5PC 0.000 0.000 . 0 "[ ]" 
       2 3 PDU 0.000 0.000 . 0 "[ ]" 
       2 4 5PC 0.001 0.001 1 0 "[ ]" 
       2 5 5PC 0.000 0.000 . 0 "[ ]" 
       2 6 PDU 0.000 0.000 . 0 "[ ]" 
       2 7 PDU 0.002 0.002 1 0 "[ ]" 
    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 A N1  2 7 PDU H3  . . 2.500 2.129 2.129 2.129     . 0 0 "[ ]" 2 
        2 1 2 A H61 2 7 PDU O4  . . 2.500 2.502 2.502 2.502 0.002 1 0 "[ ]" 2 
        3 1 3 A N1  2 6 PDU H3  . . 2.500 2.374 2.374 2.374     . 0 0 "[ ]" 2 
        4 1 3 A H61 2 6 PDU O4  . . 2.500 2.016 2.016 2.016     . 0 0 "[ ]" 2 
        5 1 4 G H1  2 5 5PC N3  . . 2.500 2.295 2.295 2.295     . 0 0 "[ ]" 2 
        6 1 4 G O6  2 5 5PC H42 . . 2.500 2.417 2.417 2.417     . 0 0 "[ ]" 2 
        7 1 4 G H21 2 5 5PC O2  . . 2.500 2.231 2.231 2.231     . 0 0 "[ ]" 2 
        8 1 5 G H1  2 4 5PC N3  . . 2.500 2.342 2.342 2.342     . 0 0 "[ ]" 2 
        9 1 5 G O6  2 4 5PC H42 . . 2.500 2.501 2.501 2.501 0.001 1 0 "[ ]" 2 
       10 1 5 G H21 2 4 5PC O2  . . 2.500 2.294 2.294 2.294     . 0 0 "[ ]" 2 
       11 1 6 A N1  2 3 PDU H3  . . 2.500 2.161 2.161 2.161     . 0 0 "[ ]" 2 
       12 1 6 A H61 2 3 PDU O4  . . 2.500 2.174 2.174 2.174     . 0 0 "[ ]" 2 
       13 1 7 G H1  2 2 5PC N3  . . 2.500 2.319 2.319 2.319     . 0 0 "[ ]" 2 
       14 1 7 G O6  2 2 5PC H42 . . 2.500 2.483 2.483 2.483     . 0 0 "[ ]" 2 
       15 1 7 G H21 2 2 5PC O2  . . 2.500 2.360 2.360 2.360     . 0 0 "[ ]" 2 
       16 1 8 G H1  2 1 5PC N3  . . 2.500 2.178 2.178 2.178     . 0 0 "[ ]" 2 
       17 1 8 G O6  2 1 5PC H42 . . 2.500 2.006 2.006 2.006     . 0 0 "[ ]" 2 
       18 1 8 G H21 2 1 5PC O2  . . 2.500 2.403 2.403 2.403     . 0 0 "[ ]" 2 
    stop_

save_