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
391932 1pp5 5859 cing 4-filtered-FRED Wattos check violation distance


data_1pp5


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              178
    _Distance_constraint_stats_list.Viol_count                    69
    _Distance_constraint_stats_list.Viol_total                    68.667
    _Distance_constraint_stats_list.Viol_max                      0.450
    _Distance_constraint_stats_list.Viol_rms                      0.0271
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0039
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0995
    _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 GLY 0.000 0.000 . 0 "[    .    1]" 
       1  2 GLY 0.000 0.000 . 0 "[    .    1]" 
       1  3 ALA 0.000 0.000 . 0 "[    .    1]" 
       1  4 GLY 0.000 0.000 . 0 "[    .    1]" 
       1  5 HIS 0.000 0.000 . 0 "[    .    1]" 
       1  6 VAL 0.000 0.000 . 0 "[    .    1]" 
       1  7 PRO 0.487 0.312 7 0 "[    .    1]" 
       1  8 GLU 1.011 0.206 9 0 "[    .    1]" 
       1  9 TYR 1.525 0.242 9 0 "[    .    1]" 
       1 10 PHE 1.051 0.242 9 0 "[    .    1]" 
       1 11 VAL 0.265 0.106 4 0 "[    .    1]" 
       1 12 GLY 0.046 0.046 4 0 "[    .    1]" 
       1 13 ILE 1.279 0.275 3 0 "[    .    1]" 
       1 14 GLY 2.920 0.450 5 0 "[    .    1]" 
       1 15 THR 2.655 0.450 5 0 "[    .    1]" 
       1 16 PRO 1.016 0.206 9 0 "[    .    1]" 
       1 17 ILE 0.457 0.123 5 0 "[    .    1]" 
       1 18 SER 0.000 0.000 . 0 "[    .    1]" 
       1 19 PHE 0.951 0.312 7 0 "[    .    1]" 
       1 20 TYR 0.071 0.036 1 0 "[    .    1]" 
       1 21 GLY 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 GLY QA   1  2 GLY H    . . 4.600 2.528 2.208 2.939     . 0 0 "[    .    1]" 1 
         2 1  1 GLY QA   1 18 SER QB   . . 6.000 3.229 2.883 3.938     . 0 0 "[    .    1]" 1 
         3 1  1 GLY QA   1 20 TYR QB   . . 7.000 3.228 2.361 4.655     . 0 0 "[    .    1]" 1 
         4 1  2 GLY H    1  4 GLY QA   . . 6.000 4.115 3.796 5.184     . 0 0 "[    .    1]" 1 
         5 1  2 GLY H    1 18 SER HB2  . . 5.000 3.065 1.902 4.286     . 0 0 "[    .    1]" 1 
         6 1  2 GLY H    1 18 SER HB3  . . 5.000 2.788 1.882 3.791     . 0 0 "[    .    1]" 1 
         7 1  2 GLY HA3  1  3 ALA H    . . 4.000 2.822 2.205 3.444     . 0 0 "[    .    1]" 1 
         8 1  2 GLY HA2  1  3 ALA H    . . 4.000 2.970 2.203 3.641     . 0 0 "[    .    1]" 1 
         9 1  2 GLY QA   1 18 SER HA   . . 5.000 4.126 3.990 4.204     . 0 0 "[    .    1]" 1 
        10 1  2 GLY HA3  1 19 PHE H    . . 5.000 4.596 4.267 4.967     . 0 0 "[    .    1]" 1 
        11 1  2 GLY HA2  1 19 PHE H    . . 5.000 3.485 3.206 3.665     . 0 0 "[    .    1]" 1 
        12 1  3 ALA H    1  4 GLY H    . . 5.000 3.303 2.184 4.138     . 0 0 "[    .    1]" 1 
        13 1  3 ALA H    1 18 SER QB   . . 5.000 3.707 2.613 4.527     . 0 0 "[    .    1]" 1 
        14 1  3 ALA HA   1  4 GLY H    . . 4.000 2.740 2.208 3.640     . 0 0 "[    .    1]" 1 
        15 1  3 ALA HA   1 19 PHE QB   . . 6.000 3.861 3.362 4.336     . 0 0 "[    .    1]" 1 
        16 1  3 ALA HA   1 19 PHE CG   . . 7.200 5.281 4.479 5.863     . 0 0 "[    .    1]" 1 
        17 1  3 ALA MB   1  4 GLY H    . . 6.000 3.415 1.894 3.790     . 0 0 "[    .    1]" 1 
        18 1  4 GLY H    1 18 SER QB   . . 6.000 4.538 3.923 5.353     . 0 0 "[    .    1]" 1 
        19 1  4 GLY H    1 19 PHE QB   . . 5.000 2.508 1.920 4.347     . 0 0 "[    .    1]" 1 
        20 1  4 GLY HA3  1  5 HIS H    . . 4.000 2.349 2.217 2.577     . 0 0 "[    .    1]" 1 
        21 1  4 GLY HA2  1  5 HIS H    . . 4.000 2.957 2.662 3.202     . 0 0 "[    .    1]" 1 
        22 1  4 GLY QA   1  5 HIS HE1  . . 5.600 4.507 3.885 4.771     . 0 0 "[    .    1]" 1 
        23 1  4 GLY QA   1 19 PHE H    . . 5.000 4.228 4.079 4.365     . 0 0 "[    .    1]" 1 
        24 1  4 GLY QA   1 19 PHE QB   . . 6.000 2.765 2.515 2.948     . 0 0 "[    .    1]" 1 
        25 1  4 GLY QA   1 20 TYR H    . . 5.000 3.408 3.074 4.023     . 0 0 "[    .    1]" 1 
        26 1  4 GLY HA3  1 20 TYR HA   . . 5.000 2.410 1.984 3.088     . 0 0 "[    .    1]" 1 
        27 1  4 GLY HA2  1 20 TYR HA   . . 5.000 3.633 3.009 4.427     . 0 0 "[    .    1]" 1 
        28 1  5 HIS H    1  5 HIS HB2  . . 4.000 2.718 2.432 2.947     . 0 0 "[    .    1]" 1 
        29 1  5 HIS H    1  5 HIS HB3  . . 4.000 3.764 3.630 3.892     . 0 0 "[    .    1]" 1 
        30 1  5 HIS H    1  6 VAL H    . . 3.000 2.036 1.930 2.305     . 0 0 "[    .    1]" 1 
        31 1  5 HIS H    1 19 PHE QB   . . 6.000 3.041 2.655 3.866     . 0 0 "[    .    1]" 1 
        32 1  5 HIS H    1 20 TYR H    . . 5.000 3.662 3.066 4.602     . 0 0 "[    .    1]" 1 
        33 1  5 HIS HA   1  6 VAL H    . . 4.000 3.620 3.604 3.630     . 0 0 "[    .    1]" 1 
        34 1  5 HIS QB   1  6 VAL H    . . 4.600 2.525 2.426 2.651     . 0 0 "[    .    1]" 1 
        35 1  5 HIS HB2  1  6 VAL HA   . . 5.000 4.384 4.128 4.683     . 0 0 "[    .    1]" 1 
        36 1  5 HIS HB3  1  6 VAL HA   . . 5.000 4.665 4.440 4.888     . 0 0 "[    .    1]" 1 
        37 1  5 HIS QB   1  6 VAL QG   . . 8.000 3.092 2.375 3.944     . 0 0 "[    .    1]" 1 
        38 1  6 VAL H    1  6 VAL HB   . . 4.000 2.727 2.155 3.594     . 0 0 "[    .    1]" 1 
        39 1  6 VAL H    1  7 PRO QD   . . 6.000 4.324 4.314 4.341     . 0 0 "[    .    1]" 1 
        40 1  6 VAL H    1 19 PHE QB   . . 6.000 3.325 2.957 3.952     . 0 0 "[    .    1]" 1 
        41 1  6 VAL H    1 19 PHE CG   . . 7.200 5.443 5.096 6.284     . 0 0 "[    .    1]" 1 
        42 1  6 VAL H    1 20 TYR H    . . 4.000 3.396 3.104 3.884     . 0 0 "[    .    1]" 1 
        43 1  6 VAL H    1 21 GLY QA   . . 6.000 3.526 3.298 3.769     . 0 0 "[    .    1]" 1 
        44 1  6 VAL HA   1  7 PRO HD2  . . 5.000 2.655 2.533 2.888     . 0 0 "[    .    1]" 1 
        45 1  6 VAL HA   1  7 PRO HD3  . . 5.000 1.980 1.925 2.103     . 0 0 "[    .    1]" 1 
        46 1  6 VAL HA   1 19 PHE QB   . . 6.000 3.873 3.337 4.241     . 0 0 "[    .    1]" 1 
        47 1  6 VAL HB   1 20 TYR H    . . 5.000 4.453 3.503 4.948     . 0 0 "[    .    1]" 1 
        48 1  6 VAL QG   1  7 PRO QG   . . 8.400 3.495 3.040 4.439     . 0 0 "[    .    1]" 1 
        49 1  6 VAL QG   1 20 TYR QB   . . 8.400 3.299 2.243 4.772     . 0 0 "[    .    1]" 1 
        50 1  6 VAL QG   1 21 GLY QA   . . 8.400 3.738 2.918 4.326     . 0 0 "[    .    1]" 1 
        51 1  6 VAL QG   1  7 PRO QD   . . 8.400 2.062 1.666 3.027     . 0 0 "[    .    1]" 1 
        52 1  7 PRO HA   1  8 GLU H    . . 3.000 2.197 2.150 2.281     . 0 0 "[    .    1]" 1 
        53 1  7 PRO HA   1  9 TYR CZ   . . 7.200 5.509 4.840 6.195     . 0 0 "[    .    1]" 1 
        54 1  7 PRO HA   1 19 PHE H    . . 5.000 4.892 4.546 5.312 0.312 7 0 "[    .    1]" 1 
        55 1  7 PRO HA   1 19 PHE HA   . . 3.000 2.419 2.089 2.625     . 0 0 "[    .    1]" 1 
        56 1  7 PRO HA   1 19 PHE CG   . . 7.200 3.484 2.718 4.125     . 0 0 "[    .    1]" 1 
        57 1  7 PRO HA   1 20 TYR H    . . 4.000 3.861 3.629 4.036 0.036 1 0 "[    .    1]" 1 
        58 1  7 PRO HB2  1  8 GLU H    . . 5.000 3.484 3.132 3.755     . 0 0 "[    .    1]" 1 
        59 1  7 PRO HB3  1  8 GLU H    . . 5.000 3.858 3.629 4.045     . 0 0 "[    .    1]" 1 
        60 1  7 PRO QB   1  9 TYR H    . . 6.000 2.705 2.509 3.591     . 0 0 "[    .    1]" 1 
        61 1  7 PRO QB   1  9 TYR HB2  . . 5.000 2.827 2.661 3.215     . 0 0 "[    .    1]" 1 
        62 1  7 PRO QB   1  9 TYR HB3  . . 5.000 4.338 4.217 4.620     . 0 0 "[    .    1]" 1 
        63 1  7 PRO QB   1  9 TYR QB   . . 7.000 2.792 2.636 3.158     . 0 0 "[    .    1]" 1 
        64 1  7 PRO QG   1  9 TYR QB   . . 7.000 4.042 3.844 4.328     . 0 0 "[    .    1]" 1 
        65 1  8 GLU H    1  8 GLU HG2  . . 5.000 2.505 1.806 4.347     . 0 0 "[    .    1]" 1 
        66 1  8 GLU H    1  8 GLU HG3  . . 5.000 2.796 2.043 4.405     . 0 0 "[    .    1]" 1 
        67 1  8 GLU H    1  9 TYR H    . . 4.000 2.654 2.074 3.171     . 0 0 "[    .    1]" 1 
        68 1  8 GLU H    1 16 PRO QB   . . 6.000 4.096 3.622 4.584     . 0 0 "[    .    1]" 1 
        69 1  8 GLU HA   1  9 TYR H    . . 4.000 3.190 2.843 3.629     . 0 0 "[    .    1]" 1 
        70 1  8 GLU HA   1 16 PRO QB   . . 5.000 4.201 3.507 4.548     . 0 0 "[    .    1]" 1 
        71 1  8 GLU QB   1  9 TYR H    . . 5.600 3.671 2.877 4.121     . 0 0 "[    .    1]" 1 
        72 1  8 GLU QB   1 10 PHE H    . . 6.000 4.406 3.756 5.108     . 0 0 "[    .    1]" 1 
        73 1  8 GLU QB   1 10 PHE HZ   . . 6.000 3.788 2.160 5.464     . 0 0 "[    .    1]" 1 
        74 1  8 GLU QB   1 18 SER H    . . 6.000 4.021 2.423 5.004     . 0 0 "[    .    1]" 1 
        75 1  8 GLU QB   1 20 TYR H    . . 6.000 3.819 2.726 4.909     . 0 0 "[    .    1]" 1 
        76 1  8 GLU HG2  1 16 PRO HA   . . 5.000 4.611 2.733 5.206 0.206 9 0 "[    .    1]" 1 
        77 1  8 GLU HG3  1 16 PRO HA   . . 5.000 3.775 2.935 5.039 0.039 6 0 "[    .    1]" 1 
        78 1  8 GLU QG   1 16 PRO QG   . . 7.000 4.632 3.902 5.653     . 0 0 "[    .    1]" 1 
        79 1  8 GLU QG   1 18 SER H    . . 6.000 2.872 2.126 4.048     . 0 0 "[    .    1]" 1 
        80 1  8 GLU HG2  1 19 PHE HA   . . 5.000 3.196 2.268 5.124 0.124 7 0 "[    .    1]" 1 
        81 1  8 GLU HG3  1 19 PHE HA   . . 5.000 3.974 2.246 5.124 0.124 7 0 "[    .    1]" 1 
        82 1  8 GLU QG   1 20 TYR H    . . 6.000 3.678 2.473 4.891     . 0 0 "[    .    1]" 1 
        83 1  8 GLU QG   1 20 TYR QB   . . 7.000 3.363 2.115 4.543     . 0 0 "[    .    1]" 1 
        84 1  9 TYR H    1 10 PHE H    . . 4.000 4.076 3.882 4.242 0.242 9 0 "[    .    1]" 1 
        85 1  9 TYR HA   1 10 PHE H    . . 4.000 2.343 2.287 2.467     . 0 0 "[    .    1]" 1 
        86 1  9 TYR HA   1 11 VAL H    . . 4.000 3.504 3.303 4.045 0.045 8 0 "[    .    1]" 1 
        87 1  9 TYR QB   1 10 PHE H    . . 4.600 3.879 3.811 3.940     . 0 0 "[    .    1]" 1 
        88 1  9 TYR QB   1 16 PRO QB   . . 7.000 3.951 3.814 4.095     . 0 0 "[    .    1]" 1 
        89 1  9 TYR QB   1 16 PRO QG   . . 7.000 3.874 3.638 4.153     . 0 0 "[    .    1]" 1 
        90 1  9 TYR CG   1 14 GLY QA   . . 8.200 6.569 5.652 7.067     . 0 0 "[    .    1]" 1 
        91 1  9 TYR CG   1 17 ILE HG13 . . 7.200 6.952 6.395 7.323 0.123 5 0 "[    .    1]" 1 
        92 1  9 TYR CZ   1 18 SER HA   . . 7.200 5.142 4.799 5.446     . 0 0 "[    .    1]" 1 
        93 1  9 TYR CZ   1 19 PHE H    . . 7.200 7.163 6.975 7.265 0.065 9 0 "[    .    1]" 1 
        94 1  9 TYR CZ   1 19 PHE QB   . . 8.200 7.270 7.001 7.359     . 0 0 "[    .    1]" 1 
        95 1 10 PHE H    1 11 VAL HA   . . 5.000 4.579 4.328 4.718     . 0 0 "[    .    1]" 1 
        96 1 10 PHE H    1 11 VAL QG   . . 7.400 3.764 3.483 3.982     . 0 0 "[    .    1]" 1 
        97 1 10 PHE HA   1 11 VAL H    . . 5.000 3.497 3.114 3.626     . 0 0 "[    .    1]" 1 
        98 1 10 PHE HB2  1 11 VAL H    . . 5.000 3.750 3.350 4.411     . 0 0 "[    .    1]" 1 
        99 1 10 PHE HB3  1 11 VAL H    . . 5.000 4.226 3.867 4.615     . 0 0 "[    .    1]" 1 
       100 1 10 PHE QB   1 16 PRO HG2  . . 6.000 5.237 4.684 5.519     . 0 0 "[    .    1]" 1 
       101 1 10 PHE QB   1 16 PRO HG3  . . 6.000 4.695 4.339 5.045     . 0 0 "[    .    1]" 1 
       102 1 10 PHE HZ   1 11 VAL QG   . . 7.400 4.214 2.802 4.993     . 0 0 "[    .    1]" 1 
       103 1 10 PHE HZ   1 16 PRO HA   . . 5.000 4.777 4.171 5.056 0.056 8 0 "[    .    1]" 1 
       104 1 10 PHE HZ   1 16 PRO QD   . . 6.000 5.069 3.965 5.382     . 0 0 "[    .    1]" 1 
       105 1 11 VAL H    1 15 THR MG   . . 6.000 4.775 4.503 4.993     . 0 0 "[    .    1]" 1 
       106 1 11 VAL H    1 16 PRO QG   . . 6.000 2.004 1.796 2.194     . 0 0 "[    .    1]" 1 
       107 1 11 VAL HA   1 12 GLY H    . . 3.000 2.582 2.341 3.046 0.046 4 0 "[    .    1]" 1 
       108 1 11 VAL HA   1 16 PRO QG   . . 6.000 4.144 3.942 4.438     . 0 0 "[    .    1]" 1 
       109 1 11 VAL HB   1 12 GLY H    . . 5.000 3.926 3.630 4.386     . 0 0 "[    .    1]" 1 
       110 1 11 VAL HB   1 16 PRO QB   . . 5.000 4.205 3.875 4.472     . 0 0 "[    .    1]" 1 
       111 1 11 VAL HB   1 16 PRO HD2  . . 5.000 3.878 2.719 5.106 0.106 4 0 "[    .    1]" 1 
       112 1 11 VAL HB   1 16 PRO HD3  . . 5.000 3.041 1.951 4.138     . 0 0 "[    .    1]" 1 
       113 1 11 VAL QG   1 12 GLY H    . . 7.400 2.043 1.723 3.379     . 0 0 "[    .    1]" 1 
       114 1 11 VAL QG   1 13 ILE H    . . 7.400 2.436 1.816 4.341     . 0 0 "[    .    1]" 1 
       115 1 11 VAL QG   1 13 ILE HA   . . 7.400 4.098 3.790 5.031     . 0 0 "[    .    1]" 1 
       116 1 11 VAL QG   1 13 ILE HB   . . 7.400 3.875 3.268 4.750     . 0 0 "[    .    1]" 1 
       117 1 11 VAL QG   1 13 ILE HG12 . . 7.400 2.461 1.751 4.257     . 0 0 "[    .    1]" 1 
       118 1 11 VAL QG   1 13 ILE HG13 . . 7.400 3.122 1.959 4.155     . 0 0 "[    .    1]" 1 
       119 1 11 VAL QG   1 14 GLY H    . . 7.400 4.171 3.034 4.603     . 0 0 "[    .    1]" 1 
       120 1 11 VAL QG   1 15 THR H    . . 7.400 3.161 2.694 3.905     . 0 0 "[    .    1]" 1 
       121 1 12 GLY H    1 13 ILE MG   . . 6.000 3.570 2.446 4.864     . 0 0 "[    .    1]" 1 
       122 1 12 GLY H    1 16 PRO QG   . . 6.000 4.853 3.215 5.422     . 0 0 "[    .    1]" 1 
       123 1 12 GLY H    1 16 PRO QD   . . 6.000 4.975 3.945 5.491     . 0 0 "[    .    1]" 1 
       124 1 12 GLY HA3  1 13 ILE H    . . 4.000 2.910 2.200 3.639     . 0 0 "[    .    1]" 1 
       125 1 12 GLY HA2  1 13 ILE H    . . 4.000 3.334 2.766 3.645     . 0 0 "[    .    1]" 1 
       126 1 13 ILE H    1 13 ILE HB   . . 4.000 3.455 2.342 3.895     . 0 0 "[    .    1]" 1 
       127 1 13 ILE H    1 13 ILE HG12 . . 5.000 3.244 2.296 4.578     . 0 0 "[    .    1]" 1 
       128 1 13 ILE H    1 13 ILE HG13 . . 5.000 3.681 2.663 4.527     . 0 0 "[    .    1]" 1 
       129 1 13 ILE H    1 16 PRO QD   . . 6.000 4.307 3.042 5.071     . 0 0 "[    .    1]" 1 
       130 1 13 ILE HA   1 14 GLY H    . . 3.000 2.962 2.442 3.275 0.275 3 0 "[    .    1]" 1 
       131 1 13 ILE HG12 1 15 THR HA   . . 5.000 4.911 4.626 5.180 0.180 2 0 "[    .    1]" 1 
       132 1 13 ILE HG12 1 15 THR HB   . . 5.000 2.715 2.026 3.450     . 0 0 "[    .    1]" 1 
       133 1 13 ILE HG13 1 15 THR MG   . . 6.000 4.164 3.864 4.800     . 0 0 "[    .    1]" 1 
       134 1 13 ILE HG12 1 16 PRO QD   . . 6.000 3.593 2.536 4.909     . 0 0 "[    .    1]" 1 
       135 1 13 ILE MG   1 14 GLY H    . . 6.000 3.702 3.503 4.100     . 0 0 "[    .    1]" 1 
       136 1 13 ILE MG   1 15 THR H    . . 6.000 4.020 2.082 4.692     . 0 0 "[    .    1]" 1 
       137 1 14 GLY H    1 15 THR H    . . 4.000 2.778 2.409 3.127     . 0 0 "[    .    1]" 1 
       138 1 14 GLY H    1 15 THR HB   . . 4.000 4.215 4.017 4.450 0.450 5 0 "[    .    1]" 1 
       139 1 14 GLY H    1 16 PRO QD   . . 6.000 3.951 2.955 4.235     . 0 0 "[    .    1]" 1 
       140 1 14 GLY H    1 17 ILE MD   . . 6.000 4.583 3.655 5.006     . 0 0 "[    .    1]" 1 
       141 1 14 GLY HA3  1 15 THR H    . . 4.000 3.591 3.505 3.635     . 0 0 "[    .    1]" 1 
       142 1 14 GLY HA2  1 15 THR H    . . 4.000 2.954 2.791 3.164     . 0 0 "[    .    1]" 1 
       143 1 15 THR H    1 15 THR HB   . . 4.000 2.049 1.947 2.184     . 0 0 "[    .    1]" 1 
       144 1 15 THR H    1 17 ILE MD   . . 6.000 4.217 3.635 4.798     . 0 0 "[    .    1]" 1 
       145 1 15 THR HA   1 16 PRO HD2  . . 5.000 3.984 3.937 4.026     . 0 0 "[    .    1]" 1 
       146 1 15 THR HA   1 16 PRO HD3  . . 5.000 3.814 3.787 3.829     . 0 0 "[    .    1]" 1 
       147 1 15 THR MG   1 16 PRO QG   . . 7.000 3.019 2.982 3.054     . 0 0 "[    .    1]" 1 
       148 1 15 THR MG   1 16 PRO QD   . . 7.000 1.878 1.826 1.924     . 0 0 "[    .    1]" 1 
       149 1 16 PRO HA   1 17 ILE H    . . 3.000 2.327 2.173 2.494     . 0 0 "[    .    1]" 1 
       150 1 16 PRO HA   1 17 ILE HB   . . 5.000 4.949 4.816 5.037 0.037 8 0 "[    .    1]" 1 
       151 1 16 PRO HA   1 17 ILE MD   . . 6.000 4.729 4.108 5.163     . 0 0 "[    .    1]" 1 
       152 1 16 PRO HA   1 18 SER QB   . . 6.000 4.637 4.102 5.367     . 0 0 "[    .    1]" 1 
       153 1 16 PRO HB2  1 17 ILE H    . . 5.000 4.271 4.043 4.430     . 0 0 "[    .    1]" 1 
       154 1 16 PRO HB3  1 17 ILE H    . . 5.000 4.492 4.272 4.663     . 0 0 "[    .    1]" 1 
       155 1 16 PRO HB2  1 18 SER H    . . 5.000 4.067 3.842 4.648     . 0 0 "[    .    1]" 1 
       156 1 16 PRO HB3  1 18 SER H    . . 5.000 4.803 4.536 4.972     . 0 0 "[    .    1]" 1 
       157 1 16 PRO QG   1 17 ILE HG12 . . 6.000 5.130 4.674 5.364     . 0 0 "[    .    1]" 1 
       158 1 16 PRO QD   1 17 ILE HG13 . . 6.000 4.642 3.881 5.330     . 0 0 "[    .    1]" 1 
       159 1 17 ILE H    1 17 ILE HG12 . . 5.000 3.050 2.259 3.814     . 0 0 "[    .    1]" 1 
       160 1 17 ILE H    1 17 ILE HG13 . . 5.000 3.229 2.382 4.058     . 0 0 "[    .    1]" 1 
       161 1 17 ILE H    1 18 SER H    . . 4.000 2.801 1.784 3.461     . 0 0 "[    .    1]" 1 
       162 1 17 ILE HA   1 18 SER H    . . 4.000 2.838 2.605 3.392     . 0 0 "[    .    1]" 1 
       163 1 17 ILE HB   1 18 SER H    . . 5.000 4.258 3.483 4.477     . 0 0 "[    .    1]" 1 
       164 1 17 ILE MG   1 18 SER H    . . 6.000 4.134 3.967 4.314     . 0 0 "[    .    1]" 1 
       165 1 17 ILE MG   1 19 PHE CZ   . . 8.200 6.054 5.344 6.684     . 0 0 "[    .    1]" 1 
       166 1 18 SER HA   1 19 PHE H    . . 3.000 2.796 2.689 2.891     . 0 0 "[    .    1]" 1 
       167 1 18 SER HA   1 19 PHE CG   . . 7.200 4.130 3.886 4.493     . 0 0 "[    .    1]" 1 
       168 1 18 SER HA   1 19 PHE CZ   . . 7.200 4.576 3.925 5.474     . 0 0 "[    .    1]" 1 
       169 1 18 SER HB2  1 19 PHE H    . . 5.000 3.006 2.190 3.715     . 0 0 "[    .    1]" 1 
       170 1 18 SER HB3  1 19 PHE H    . . 5.000 2.070 1.903 2.677     . 0 0 "[    .    1]" 1 
       171 1 19 PHE CZ   1 19 PHE H    . . 6.000 5.158 4.747 5.737     . 0 0 "[    .    1]" 1 
       172 1 19 PHE HA   1 20 TYR H    . . 3.000 2.300 2.231 2.363     . 0 0 "[    .    1]" 1 
       173 1 19 PHE QB   1 20 TYR H    . . 4.600 2.948 2.756 3.172     . 0 0 "[    .    1]" 1 
       174 1 20 TYR HA   1 21 GLY H    . . 3.000 2.519 2.366 2.771     . 0 0 "[    .    1]" 1 
       175 1 20 TYR HA   1 21 GLY QA   . . 5.600 3.975 3.907 4.076     . 0 0 "[    .    1]" 1 
       176 1 20 TYR QB   1 21 GLY H    . . 4.600 2.984 2.416 3.488     . 0 0 "[    .    1]" 1 
       177 1 20 TYR CG   1 21 GLY H    . . 7.200 2.989 2.346 3.642     . 0 0 "[    .    1]" 1 
       178 1 20 TYR CG   1 21 GLY QA   . . 7.800 4.417 3.845 4.982     . 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              6
    _Distance_constraint_stats_list.Viol_count                    26
    _Distance_constraint_stats_list.Viol_total                    0.548
    _Distance_constraint_stats_list.Viol_max                      0.010
    _Distance_constraint_stats_list.Viol_rms                      0.0016
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0009
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0021
    _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 GLY 0.055 0.010 10 0 "[    .    1]" 
       1 8 GLU 0.055 0.010 10 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 GLY N  1 8 GLU CD  . . 1.330 1.322 1.317 1.331 0.001  8 0 "[    .    1]" 2 
       2 1 1 GLY N  1 8 GLU OE1 . . 2.260 2.261 2.259 2.262 0.002  7 0 "[    .    1]" 2 
       3 1 1 GLY N  1 8 GLU CG  . . 2.410 2.412 2.407 2.420 0.010 10 0 "[    .    1]" 2 
       4 1 1 GLY CA 1 8 GLU CD  . . 2.420 2.417 2.409 2.423 0.003  4 0 "[    .    1]" 2 
       5 1 1 GLY CA 1 8 GLU CG  . . 3.790 3.777 3.765 3.786     .  0 0 "[    .    1]" 2 
       6 1 1 GLY CA 1 8 GLU OE1 . . 2.780 2.781 2.779 2.782 0.002  9 0 "[    .    1]" 2 
    stop_

save_



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