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
468112 170d cing 4-filtered-FRED Wattos check violation distance


data_170d


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                    19
    _Distance_constraint_stats_list.Viol_total                    5.040
    _Distance_constraint_stats_list.Viol_max                      1.027
    _Distance_constraint_stats_list.Viol_rms                      0.2367
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.1050
    _Distance_constraint_stats_list.Viol_average_violations_only  0.2652
    _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 DC  1.088 1.027 1 1  [+]  
       1  2 DG  1.657 1.027 1 1  [+]  
       1  3 DC  1.324 0.718 1 1  [+]  
       1  4 DG  0.826 0.718 1 1  [+]  
       1  5 DA  0.232 0.232 1 0 "[ ]" 
       1  6 DA  1.023 0.232 1 0 "[ ]" 
       1  7 DT  0.733 0.251 1 0 "[ ]" 
       1  8 DT  0.560 0.251 1 0 "[ ]" 
       1  9 CAR 0.037 0.037 1 0 "[ ]" 
       1 10 DG  0.284 0.176 1 0 "[ ]" 
       1 11 DC  1.256 1.009 1 1  [+]  
       1 12 DG  1.009 1.009 1 1  [+]  
       2  2 DG  0.000 0.000 . 0 "[ ]" 
       2  4 DG  0.000 0.000 . 0 "[ ]" 
       2  5 DA  0.000 0.000 . 0 "[ ]" 
       2  6 DA  0.619 0.192 1 0 "[ ]" 
       2  7 DT  0.336 0.182 1 0 "[ ]" 
       2  8 DT  0.253 0.182 1 0 "[ ]" 
       2  9 CAR 0.000 0.000 . 0 "[ ]" 
       2 10 DG  0.000 0.000 . 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  4 DG H1   1  5 DA  H61 4.320 3.820 4.820 4.338 4.338 4.338     . 0 0 "[ ]" 1 
        2 2  4 DG H1   2  5 DA  H61 4.320 3.820 4.820 4.344 4.344 4.344     . 0 0 "[ ]" 1 
        3 1  6 DA H61  1  7 DT  H3  3.680 3.280 4.680 3.629 3.629 3.629     . 0 0 "[ ]" 1 
        4 1  6 DA H61  2  7 DT  H3  3.680 3.280 4.680 3.126 3.126 3.126 0.154 1 0 "[ ]" 1 
        5 1  6 DA H62  1  7 DT  H3  3.450 3.050 4.450 2.858 2.858 2.858 0.192 1 0 "[ ]" 1 
        6 1  6 DA H62  2  7 DT  H3  3.450 3.050 4.450 3.627 3.627 3.627     . 0 0 "[ ]" 1 
        7 1  8 DT H3   2  4 DG  H1  4.020 3.620 4.520 4.474 4.474 4.474     . 0 0 "[ ]" 1 
        8 1  4 DG H1   2  8 DT  H3  4.020 3.620 4.520 4.591 4.591 4.591 0.071 1 0 "[ ]" 1 
        9 1 10 DG H1   2  4 DG  H1  3.720 3.320 4.220 4.156 4.156 4.156     . 0 0 "[ ]" 1 
       10 1  4 DG H1   2 10 DG  H1  3.720 3.320 4.220 4.042 4.042 4.042     . 0 0 "[ ]" 1 
       11 1  2 DG H1   2 10 DG  H1  3.470 3.070 3.970 3.669 3.669 3.669     . 0 0 "[ ]" 1 
       12 1 10 DG H1   2  2 DG  H1  3.470 3.070 3.970 3.664 3.664 3.664     . 0 0 "[ ]" 1 
       13 1  6 DA H2   1  7 DT  H3  2.720 2.420 3.720 2.329 2.329 2.329 0.091 1 0 "[ ]" 1 
       14 1  6 DA H2   2  7 DT  H3  2.720 2.420 3.720 2.238 2.238 2.238 0.182 1 0 "[ ]" 1 
       15 1  5 DA H2   2  8 DT  H3  2.790 2.490 3.190 2.633 2.633 2.633     . 0 0 "[ ]" 1 
       16 1  8 DT H3   2  5 DA  H2  2.790 2.490 3.190 2.596 2.596 2.596     . 0 0 "[ ]" 1 
       17 1  4 DG H1   1  5 DA  H2  3.790 3.390 4.190 3.864 3.864 3.864     . 0 0 "[ ]" 1 
       18 2  4 DG H1   2  5 DA  H2  3.790 3.390 4.190 3.869 3.869 3.869     . 0 0 "[ ]" 1 
       19 1  5 DA H2   1  6 DA  H2  3.800 3.400 4.200 3.406 3.406 3.406     . 0 0 "[ ]" 1 
       20 1  5 DA H2   1  6 DA  H1' 3.560 3.160 3.960 3.684 3.684 3.684     . 0 0 "[ ]" 1 
       21 1  6 DA H1'  1  6 DA  H2  3.610 3.210 4.010 3.928 3.928 3.928     . 0 0 "[ ]" 1 
       22 1  5 DA H2   2  9 CAR H1' 3.530 3.130 3.930 3.744 3.744 3.744     . 0 0 "[ ]" 1 
       23 1  8 DT H6   1  9 CAR H5  3.630 3.230 4.030 3.615 3.615 3.615     . 0 0 "[ ]" 1 
       24 1  6 DA H8   1  7 DT  H6  4.570 4.070 5.070 4.404 4.404 4.404     . 0 0 "[ ]" 1 
       25 1 10 DG H8   1 11 DC  H5  4.200 3.700 4.700 3.686 3.686 3.686 0.014 1 0 "[ ]" 1 
       26 1  2 DG H8   1  3 DC  H5  4.120 3.620 4.620 3.848 3.848 3.848     . 0 0 "[ ]" 1 
       27 1  1 DC H1'  1  2 DG  H8  3.670 3.270 4.070 5.097 5.097 5.097 1.027 1 1  [+]  1 
       28 1  2 DG H1'  1  3 DC  H6  2.850 2.550 3.250 3.321 3.321 3.321 0.071 1 0 "[ ]" 1 
       29 1  3 DC H1'  1  4 DG  H8  3.060 2.660 3.560 3.597 3.597 3.597 0.037 1 0 "[ ]" 1 
       30 1  4 DG H1'  1  5 DA  H8  3.230 2.830 3.630 3.437 3.437 3.437     . 0 0 "[ ]" 1 
       31 1  5 DA H1'  1  6 DA  H8  3.180 2.780 3.580 3.812 3.812 3.812 0.232 1 0 "[ ]" 1 
       32 1  6 DA H1'  1  7 DT  H6  3.110 2.710 3.510 3.452 3.452 3.452     . 0 0 "[ ]" 1 
       33 1  7 DT H1'  1  8 DT  H6  3.330 2.930 3.730 3.757 3.757 3.757 0.027 1 0 "[ ]" 1 
       34 1  8 DT H1'  1  9 CAR H6  3.150 2.750 3.550 3.024 3.024 3.024     . 0 0 "[ ]" 1 
       35 1 10 DG H1'  1 11 DC  H6  3.040 2.740 3.440 3.616 3.616 3.616 0.176 1 0 "[ ]" 1 
       36 1 11 DC H1'  1 12 DG  H8  3.670 3.270 4.070 5.079 5.079 5.079 1.009 1 1  [+]  1 
       37 1  1 DC H2'  1  2 DG  H8  3.770 3.370 4.170 3.309 3.309 3.309 0.061 1 0 "[ ]" 1 
       38 1  2 DG H2'  1  3 DC  H6  2.820 2.520 3.220 3.718 3.718 3.718 0.498 1 0 "[ ]" 1 
       39 1  3 DC Q2'  1  4 DG  H8      . 3.510 3.710 2.792 2.792 2.792 0.718 1 1  [+]  1 
       40 1  7 DT H2'  1  8 DT  H6  2.970 2.670 3.370 3.621 3.621 3.621 0.251 1 0 "[ ]" 1 
       41 1  8 DT Q2'  1  9 CAR H6  2.600 2.300 2.830 2.361 2.361 2.361     . 0 0 "[ ]" 1 
       42 1 10 DG H2'  1 11 DC  H6  2.820 2.520 3.220 3.277 3.277 3.277 0.057 1 0 "[ ]" 1 
       43 1  1 DC H2'' 1  2 DG  H8  2.950 2.650 3.350 2.917 2.917 2.917     . 0 0 "[ ]" 1 
       44 1  2 DG H2'' 1  3 DC  H6  2.390 2.090 2.790 2.361 2.361 2.361     . 0 0 "[ ]" 1 
       45 1  4 DG H2'' 1  5 DA  H8  2.980 2.680 3.380 2.938 2.938 2.938     . 0 0 "[ ]" 1 
       46 1  6 DA H2'' 1  7 DT  H6  2.620 2.320 3.020 2.148 2.148 2.148 0.172 1 0 "[ ]" 1 
       47 1  7 DT H2'' 1  8 DT  H6  2.690 2.390 3.090 2.429 2.429 2.429     . 0 0 "[ ]" 1 
       48 1 10 DG H2'' 1 11 DC  H6  2.390 2.090 2.790 2.364 2.364 2.364     . 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              79
    _Distance_constraint_stats_list.Viol_count                    25
    _Distance_constraint_stats_list.Viol_total                    6.067
    _Distance_constraint_stats_list.Viol_max                      1.028
    _Distance_constraint_stats_list.Viol_rms                      0.2056
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0768
    _Distance_constraint_stats_list.Viol_average_violations_only  0.2427
    _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 DC  0.308 0.234 1 0 "[ ]" 
       1  2 DG  0.000 0.000 . 0 "[ ]" 
       1  3 DC  0.777 0.723 1 1  [+]  
       1  4 DG  0.000 0.000 . 0 "[ ]" 
       1  5 DA  0.000 0.000 . 0 "[ ]" 
       1  6 DA  0.000 0.000 . 0 "[ ]" 
       1  7 DT  0.056 0.056 1 0 "[ ]" 
       1  8 DT  0.109 0.079 1 0 "[ ]" 
       1  9 CAR 0.000 0.000 . 0 "[ ]" 
       1 10 DG  0.000 0.000 . 0 "[ ]" 
       1 11 DC  0.755 0.571 1 1  [+]  
       1 12 DG  0.000 0.000 . 0 "[ ]" 
       2  1 DC  1.089 1.028 1 1  [+]  
       2  2 DG  1.340 1.028 1 1  [+]  
       2  3 DC  1.021 0.720 1 1  [+]  
       2  4 DG  0.769 0.720 1 1  [+]  
       2  5 DA  0.228 0.228 1 0 "[ ]" 
       2  6 DA  0.397 0.228 1 0 "[ ]" 
       2  7 DT  0.444 0.249 1 0 "[ ]" 
       2  8 DT  0.276 0.249 1 0 "[ ]" 
       2  9 CAR 0.050 0.050 1 0 "[ ]" 
       2 10 DG  0.333 0.181 1 0 "[ ]" 
       2 11 DC  1.279 0.996 1 1  [+]  
       2 12 DG  0.996 0.996 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  1 DC  H1'  1  1 DC  H2'' 2.350 2.050 2.750 2.366 2.366 2.366     . 0 0 "[ ]" 2 
        2 1  3 DC  H1'  1  3 DC  Q2'  2.490 2.320 2.890 2.287 2.287 2.287 0.033 1 0 "[ ]" 2 
        3 1  4 DG  H1'  1  4 DG  H2'' 2.410 2.110 2.810 2.371 2.371 2.371     . 0 0 "[ ]" 2 
        4 1  5 DA  H1'  1  5 DA  H2'' 2.440 2.140 2.840 2.376 2.376 2.376     . 0 0 "[ ]" 2 
        5 1  6 DA  H1'  1  6 DA  H2'' 2.510 2.210 2.910 2.401 2.401 2.401     . 0 0 "[ ]" 2 
        6 1  8 DT  H1'  1  8 DT  Q2'  2.400 2.390 2.800 2.311 2.311 2.311 0.079 1 0 "[ ]" 2 
        7 1 10 DG  H1'  1 10 DG  H2'' 2.300     . 2.700 2.349 2.349 2.349     . 0 0 "[ ]" 2 
        8 1 11 DC  H1'  1 11 DC  Q2'  2.310 2.010 2.710 2.309 2.309 2.309     . 0 0 "[ ]" 2 
        9 1 12 DG  H1'  1 12 DG  H2'' 2.250     . 2.650 2.339 2.339 2.339     . 0 0 "[ ]" 2 
       10 1  7 DT  H1'  1  7 DT  H2'  2.720 2.420 3.120 3.038 3.038 3.038     . 0 0 "[ ]" 2 
       11 1  1 DC  H1'  1  1 DC  H6   3.030 2.630 3.430 3.664 3.664 3.664 0.234 1 0 "[ ]" 2 
       12 1  2 DG  H1'  1  2 DG  H8   3.610 3.210 4.010 3.990 3.990 3.990     . 0 0 "[ ]" 2 
       13 1  3 DC  H1'  1  3 DC  H6   3.270 2.870 3.670 3.691 3.691 3.691 0.021 1 0 "[ ]" 2 
       14 1  5 DA  H1'  1  5 DA  H8   3.650 3.250 4.050 4.004 4.004 4.004     . 0 0 "[ ]" 2 
       15 1  6 DA  H1'  1  6 DA  H8   3.560 3.160 3.960 3.899 3.899 3.899     . 0 0 "[ ]" 2 
       16 1  7 DT  H1'  1  7 DT  H6   3.480 3.080 3.880 3.741 3.741 3.741     . 0 0 "[ ]" 2 
       17 1  8 DT  H1'  1  8 DT  H6   3.380 2.980 3.780 3.758 3.758 3.758     . 0 0 "[ ]" 2 
       18 1  9 CAR H1'  1  9 CAR H6   3.510 3.110 3.910 3.656 3.656 3.656     . 0 0 "[ ]" 2 
       19 1 10 DG  H1'  1 10 DG  H8   3.640 3.240 4.040 3.913 3.913 3.913     . 0 0 "[ ]" 2 
       20 1 11 DC  H1'  1 11 DC  H6   3.160 2.760 3.560 3.744 3.744 3.744 0.184 1 0 "[ ]" 2 
       21 1 12 DG  H1'  1 12 DG  H8   4.150 3.650 4.650 3.981 3.981 3.981     . 0 0 "[ ]" 2 
       22 1  1 DC  H2'  1  1 DC  H6   2.460 2.160 2.860 2.890 2.890 2.890 0.030 1 0 "[ ]" 2 
       23 1  3 DC  Q2'  1  3 DC  H6   2.130     . 2.530 2.256 2.256 2.256     . 0 0 "[ ]" 2 
       24 1  7 DT  H2'  1  7 DT  H6   2.540 2.240 2.940 2.184 2.184 2.184 0.056 1 0 "[ ]" 2 
       25 1  8 DT  Q2'  1  8 DT  H6   2.520 2.220 2.920 2.190 2.190 2.190 0.030 1 0 "[ ]" 2 
       26 1 11 DC  Q2'  1 11 DC  H6   2.130     . 2.530 2.210 2.210 2.210     . 0 0 "[ ]" 2 
       27 1  2 DG  Q2'  1  2 DG  H8   2.820 2.420 3.320 2.536 2.536 2.536     . 0 0 "[ ]" 2 
       28 1 12 DG  H2'  1 12 DG  H8   2.470 2.170 2.870 2.540 2.540 2.540     . 0 0 "[ ]" 2 
       29 1  4 DG  Q2'  1  4 DG  H8   2.220     . 2.720 2.065 2.065 2.065     . 0 0 "[ ]" 2 
       30 1  3 DC  Q2'  1  3 DC  H5   3.170 2.770 3.570 4.293 4.293 4.293 0.723 1 1  [+]  2 
       31 1 11 DC  Q2'  1 11 DC  H5   3.300 2.900 3.700 4.271 4.271 4.271 0.571 1 1  [+]  2 
       32 1  1 DC  H2'  1  1 DC  H3'  2.780 2.480 3.180 2.436 2.436 2.436 0.044 1 0 "[ ]" 2 
       33 1  7 DT  H2'  1  7 DT  H3'  2.450 2.150 2.850 2.356 2.356 2.356     . 0 0 "[ ]" 2 
       34 1  8 DT  Q2'  1  8 DT  H3'  2.430 2.130 2.830 2.237 2.237 2.237     . 0 0 "[ ]" 2 
       35 1  7 DT  H2'' 1  7 DT  H3'  2.570 2.270 2.970 2.744 2.744 2.744     . 0 0 "[ ]" 2 
       36 1 12 DG  H2'' 1 12 DG  H3'  2.620 2.320 3.020 2.922 2.922 2.922     . 0 0 "[ ]" 2 
       37 1  4 DG  H2'  1  5 DA  H8   2.540 2.240 3.040 2.569 2.569 2.569     . 0 0 "[ ]" 2 
       38 1  9 CAR H5'  1  9 CAR H6   3.690 3.290 4.690 3.943 3.943 3.943     . 0 0 "[ ]" 2 
       39 1  5 DA  H2'' 1  6 DA  H8   2.500 2.200 3.000 2.582 2.582 2.582     . 0 0 "[ ]" 2 
       40 1  5 DA  H2'  1  6 DA  H8   2.390 2.090 2.890 2.329 2.329 2.329     . 0 0 "[ ]" 2 
       41 1  6 DA  Q5'  1  6 DA  H8   3.550 3.150 4.550 4.050 4.050 4.050     . 0 0 "[ ]" 2 
       42 1  5 DA  Q5'  1  5 DA  H8   3.570 3.170 4.570 4.327 4.327 4.327     . 0 0 "[ ]" 2 
       43 1  1 DC  Q5'  1  1 DC  H6   3.050 2.650 4.050 3.294 3.294 3.294     . 0 0 "[ ]" 2 
       44 1  1 DC  H5   1  1 DC  H6   2.400 2.100 3.400 2.457 2.457 2.457     . 0 0 "[ ]" 2 
       45 1  3 DC  H4'  1  3 DC  H6   2.660 2.260 3.660 3.451 3.451 3.451     . 0 0 "[ ]" 2 
       46 1  5 DA  H1'  1  5 DA  H4'  2.860 2.460 3.860 2.895 2.895 2.895     . 0 0 "[ ]" 2 
       47 1  6 DA  H1'  1  7 DT  H4'  2.780 2.480 3.780 3.115 3.115 3.115     . 0 0 "[ ]" 2 
       48 1  2 DG  H1'  1  3 DC  H4'  2.830 2.530 3.830 2.973 2.973 2.973     . 0 0 "[ ]" 2 
       49 1  7 DT  H1'  1  8 DT  Q5'  3.050 2.650 4.050 2.732 2.732 2.732     . 0 0 "[ ]" 2 
       50 1  4 DG  H2'' 1  5 DA  Q5'  3.050 2.650 4.050 3.179 3.179 3.179     . 0 0 "[ ]" 2 
       51 2  5 DA  H2   2  6 DA  H2   3.800 3.400 4.200 3.405 3.405 3.405     . 0 0 "[ ]" 2 
       52 2  5 DA  H2   2  6 DA  H1'  3.560 3.160 3.960 3.687 3.687 3.687     . 0 0 "[ ]" 2 
       53 1  8 DT  H1'  2  6 DA  H2   3.610 3.210 4.010 3.815 3.815 3.815     . 0 0 "[ ]" 2 
       54 1  9 CAR H1'  2  5 DA  H2   3.530 3.130 3.930 3.554 3.554 3.554     . 0 0 "[ ]" 2 
       55 2  8 DT  H6   2  9 CAR H5   3.630 3.230 4.030 3.616 3.616 3.616     . 0 0 "[ ]" 2 
       56 2  6 DA  H8   2  7 DT  H6   4.570 4.070 5.070 4.405 4.405 4.405     . 0 0 "[ ]" 2 
       57 2 10 DG  H8   2 11 DC  H5   4.200 3.700 4.700 3.644 3.644 3.644 0.056 1 0 "[ ]" 2 
       58 2  2 DG  H8   2  3 DC  H5   4.120 3.620 4.620 3.853 3.853 3.853     . 0 0 "[ ]" 2 
       59 2  1 DC  H1'  2  2 DG  H8   3.670 3.270 4.070 5.098 5.098 5.098 1.028 1 1  [+]  2 
       60 2  2 DG  H1'  2  3 DC  H6   2.850 2.550 3.250 3.321 3.321 3.321 0.071 1 0 "[ ]" 2 
       61 2  3 DC  H1'  2  4 DG  H8   3.060 2.660 3.560 3.610 3.610 3.610 0.050 1 0 "[ ]" 2 
       62 2  4 DG  H1'  2  5 DA  H8   3.230 2.830 3.630 3.442 3.442 3.442     . 0 0 "[ ]" 2 
       63 2  5 DA  H1'  2  6 DA  H8   3.180 2.780 3.580 3.808 3.808 3.808 0.228 1 0 "[ ]" 2 
       64 2  6 DA  H1'  2  7 DT  H6   3.110 2.710 3.510 3.452 3.452 3.452     . 0 0 "[ ]" 2 
       65 2  7 DT  H1'  2  8 DT  H6   3.330 2.930 3.730 3.757 3.757 3.757 0.027 1 0 "[ ]" 2 
       66 2  8 DT  H1'  2  9 CAR H6   3.150 2.750 3.550 3.002 3.002 3.002     . 0 0 "[ ]" 2 
       67 2 10 DG  H1'  2 11 DC  H6   3.040 2.740 3.440 3.621 3.621 3.621 0.181 1 0 "[ ]" 2 
       68 2 11 DC  H1'  2 12 DG  H8   3.670 3.270 4.070 5.066 5.066 5.066 0.996 1 1  [+]  2 
       69 2  1 DC  H2'  2  2 DG  H8   3.770 3.370 4.170 3.309 3.309 3.309 0.061 1 0 "[ ]" 2 
       70 2  2 DG  Q2'  2  3 DC  H6       . 2.520 2.790 2.339 2.339 2.339 0.181 1 0 "[ ]" 2 
       71 2  3 DC  Q2'  2  4 DG  H8       . 3.510 3.710 2.790 2.790 2.790 0.720 1 1  [+]  2 
       72 2  7 DT  H2'  2  8 DT  H6   2.970 2.670 3.370 3.619 3.619 3.619 0.249 1 0 "[ ]" 2 
       73 2  8 DT  Q2'  2  9 CAR H6   2.600 2.300 2.830 2.353 2.353 2.353     . 0 0 "[ ]" 2 
       74 2 10 DG  H2'  2 11 DC  H6   2.820 2.520 3.220 3.266 3.266 3.266 0.046 1 0 "[ ]" 2 
       75 2  1 DC  H2'' 2  2 DG  H8   2.950 2.650 3.350 2.908 2.908 2.908     . 0 0 "[ ]" 2 
       76 2  4 DG  H2'' 2  5 DA  H8   2.980 2.680 3.380 2.934 2.934 2.934     . 0 0 "[ ]" 2 
       77 2  6 DA  H2'' 2  7 DT  H6   2.620 2.320 3.020 2.151 2.151 2.151 0.169 1 0 "[ ]" 2 
       78 2  7 DT  H2'' 2  8 DT  H6   2.690 2.390 3.090 2.424 2.424 2.424     . 0 0 "[ ]" 2 
       79 2 10 DG  H2'' 2 11 DC  H6   2.390 2.090 2.790 2.334 2.334 2.334     . 0 0 "[ ]" 2 
    stop_

save_


save_distance_constraint_statistics_3
    _Distance_constraint_stats_list.Sf_category                   distance_constraint_statistics
    _Distance_constraint_stats_list.Constraint_list_ID            3
    _Distance_constraint_stats_list.Constraint_count              50
    _Distance_constraint_stats_list.Viol_count                    11
    _Distance_constraint_stats_list.Viol_total                    2.017
    _Distance_constraint_stats_list.Viol_max                      0.721
    _Distance_constraint_stats_list.Viol_rms                      0.1333
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0403
    _Distance_constraint_stats_list.Viol_average_violations_only  0.1834
    _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

       2  1 DC  0.309 0.231 1 0 "[ ]" 
       2  2 DG  0.000 0.000 . 0 "[ ]" 
       2  3 DC  0.778 0.721 1 1  [+]  
       2  4 DG  0.000 0.000 . 0 "[ ]" 
       2  5 DA  0.000 0.000 . 0 "[ ]" 
       2  6 DA  0.000 0.000 . 0 "[ ]" 
       2  7 DT  0.057 0.057 1 0 "[ ]" 
       2  8 DT  0.119 0.086 1 0 "[ ]" 
       2  9 CAR 0.000 0.000 . 0 "[ ]" 
       2 10 DG  0.000 0.000 . 0 "[ ]" 
       2 11 DC  0.754 0.564 1 1  [+]  
       2 12 DG  0.000 0.000 . 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 2  1 DC  H1'  2  1 DC  H2'' 2.350 2.050 2.750 2.376 2.376 2.376     . 0 0 "[ ]" 3 
        2 2  3 DC  H1'  2  3 DC  Q2'  2.490 2.320 2.890 2.288 2.288 2.288 0.032 1 0 "[ ]" 3 
        3 2  4 DG  H1'  2  4 DG  H2'' 2.410 2.110 2.810 2.374 2.374 2.374     . 0 0 "[ ]" 3 
        4 2  5 DA  H1'  2  5 DA  H2'' 2.440 2.140 2.840 2.368 2.368 2.368     . 0 0 "[ ]" 3 
        5 2  6 DA  H1'  2  6 DA  H2'' 2.510 2.210 2.910 2.403 2.403 2.403     . 0 0 "[ ]" 3 
        6 2  8 DT  H1'  2  8 DT  Q2'  2.400 2.390 2.800 2.304 2.304 2.304 0.086 1 0 "[ ]" 3 
        7 2 10 DG  H1'  2 10 DG  H2'' 2.300     . 2.700 2.363 2.363 2.363     . 0 0 "[ ]" 3 
        8 2 11 DC  H1'  2 11 DC  Q2'  2.310 2.010 2.710 2.289 2.289 2.289     . 0 0 "[ ]" 3 
        9 2 12 DG  H1'  2 12 DG  H2'' 2.250     . 2.650 2.325 2.325 2.325     . 0 0 "[ ]" 3 
       10 2  7 DT  H1'  2  7 DT  H2'  2.720 2.420 3.120 3.038 3.038 3.038     . 0 0 "[ ]" 3 
       11 2  1 DC  H1'  2  1 DC  H6   3.030 2.630 3.430 3.661 3.661 3.661 0.231 1 0 "[ ]" 3 
       12 2  2 DG  H1'  2  2 DG  H8   3.610 3.210 4.010 3.991 3.991 3.991     . 0 0 "[ ]" 3 
       13 2  3 DC  H1'  2  3 DC  H6   3.270 2.870 3.670 3.695 3.695 3.695 0.025 1 0 "[ ]" 3 
       14 2  5 DA  H1'  2  5 DA  H8   3.650 3.250 4.050 4.001 4.001 4.001     . 0 0 "[ ]" 3 
       15 2  6 DA  H1'  2  6 DA  H8   3.560 3.160 3.960 3.898 3.898 3.898     . 0 0 "[ ]" 3 
       16 2  7 DT  H1'  2  7 DT  H6   3.480 3.080 3.880 3.740 3.740 3.740     . 0 0 "[ ]" 3 
       17 2  8 DT  H1'  2  8 DT  H6   3.380 2.980 3.780 3.751 3.751 3.751     . 0 0 "[ ]" 3 
       18 2  9 CAR H1'  2  9 CAR H6   3.510 3.110 3.910 3.657 3.657 3.657     . 0 0 "[ ]" 3 
       19 2 10 DG  H1'  2 10 DG  H8   3.640 3.240 4.040 3.925 3.925 3.925     . 0 0 "[ ]" 3 
       20 2 11 DC  H1'  2 11 DC  H6   3.160 2.760 3.560 3.750 3.750 3.750 0.190 1 0 "[ ]" 3 
       21 2 12 DG  H1'  2 12 DG  H8   4.150 3.650 4.650 3.957 3.957 3.957     . 0 0 "[ ]" 3 
       22 2  1 DC  H2'  2  1 DC  H6   2.460 2.160 2.860 2.890 2.890 2.890 0.030 1 0 "[ ]" 3 
       23 2  3 DC  Q2'  2  3 DC  H6   2.130     . 2.530 2.256 2.256 2.256     . 0 0 "[ ]" 3 
       24 2  7 DT  H2'  2  7 DT  H6   2.540 2.240 2.940 2.183 2.183 2.183 0.057 1 0 "[ ]" 3 
       25 2  8 DT  Q2'  2  8 DT  H6   2.520 2.220 2.920 2.186 2.186 2.186 0.034 1 0 "[ ]" 3 
       26 2 11 DC  Q2'  2 11 DC  H6   2.130     . 2.530 2.214 2.214 2.214     . 0 0 "[ ]" 3 
       27 2  2 DG  Q2'  2  2 DG  H8   2.820 2.420 3.320 2.536 2.536 2.536     . 0 0 "[ ]" 3 
       28 2 12 DG  H2'  2 12 DG  H8   2.470 2.170 2.870 2.534 2.534 2.534     . 0 0 "[ ]" 3 
       29 2  4 DG  Q2'  2  4 DG  H8   2.220     . 2.720 2.063 2.063 2.063     . 0 0 "[ ]" 3 
       30 2  3 DC  Q2'  2  3 DC  H5   3.170 2.770 3.570 4.291 4.291 4.291 0.721 1 1  [+]  3 
       31 2 11 DC  Q2'  2 11 DC  H5   3.300 2.900 3.700 4.264 4.264 4.264 0.564 1 1  [+]  3 
       32 2  1 DC  H2'  2  1 DC  H3'  2.780 2.480 3.180 2.432 2.432 2.432 0.048 1 0 "[ ]" 3 
       33 2  7 DT  H2'  2  7 DT  H3'  2.450 2.150 2.850 2.350 2.350 2.350     . 0 0 "[ ]" 3 
       34 2  8 DT  Q2'  2  8 DT  H3'  2.430 2.130 2.830 2.239 2.239 2.239     . 0 0 "[ ]" 3 
       35 2  7 DT  H2'' 2  7 DT  H3'  2.570 2.270 2.970 2.743 2.743 2.743     . 0 0 "[ ]" 3 
       36 2 12 DG  H2'' 2 12 DG  H3'  2.620 2.320 3.020 2.908 2.908 2.908     . 0 0 "[ ]" 3 
       37 2  4 DG  H2'  2  5 DA  H8   2.540 2.240 3.040 2.569 2.569 2.569     . 0 0 "[ ]" 3 
       38 2  9 CAR H5'  2  9 CAR H6   3.690 3.290 4.690 3.927 3.927 3.927     . 0 0 "[ ]" 3 
       39 2  5 DA  H2'' 2  6 DA  H8   2.500 2.200 3.000 2.586 2.586 2.586     . 0 0 "[ ]" 3 
       40 2  5 DA  H2'  2  6 DA  H8   2.390 2.090 2.890 2.326 2.326 2.326     . 0 0 "[ ]" 3 
       41 2  6 DA  Q5'  2  6 DA  H8   3.550 3.150 4.550 4.047 4.047 4.047     . 0 0 "[ ]" 3 
       42 2  5 DA  Q5'  2  5 DA  H8   3.570 3.170 4.570 4.325 4.325 4.325     . 0 0 "[ ]" 3 
       43 2  1 DC  Q5'  2  1 DC  H6   3.050 2.650 4.050 3.297 3.297 3.297     . 0 0 "[ ]" 3 
       44 2  1 DC  H5   2  1 DC  H6   2.400 2.100 3.400 2.463 2.463 2.463     . 0 0 "[ ]" 3 
       45 2  3 DC  H4'  2  3 DC  H6   2.660 2.260 3.660 3.452 3.452 3.452     . 0 0 "[ ]" 3 
       46 2  5 DA  H1'  2  5 DA  H4'  2.860 2.460 3.860 2.897 2.897 2.897     . 0 0 "[ ]" 3 
       47 2  6 DA  H1'  2  7 DT  H4'  2.780 2.480 3.780 3.115 3.115 3.115     . 0 0 "[ ]" 3 
       48 2  2 DG  H1'  2  3 DC  H4'  2.830 2.530 3.830 2.976 2.976 2.976     . 0 0 "[ ]" 3 
       49 2  7 DT  H1'  2  8 DT  Q5'  3.050 2.650 4.050 2.724 2.724 2.724     . 0 0 "[ ]" 3 
       50 2  4 DG  H2'' 2  5 DA  Q5'  3.050 2.650 4.050 3.180 3.180 3.180     . 0 0 "[ ]" 3 
    stop_

save_



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