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
563499 2m50 19032 cing 4-filtered-FRED Wattos check violation distance


data_2m50


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              258
    _Distance_constraint_stats_list.Viol_count                    289
    _Distance_constraint_stats_list.Viol_total                    168.661
    _Distance_constraint_stats_list.Viol_max                      0.151
    _Distance_constraint_stats_list.Viol_rms                      0.0095
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0016
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0292
    _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  2 CYS 0.043 0.032 10 0 "[    .    1    .    2]" 
       1  3 LEU 0.554 0.080 14 0 "[    .    1    .    2]" 
       1  4 GLU 0.135 0.058  5 0 "[    .    1    .    2]" 
       1  5 ILE 0.132 0.023  6 0 "[    .    1    .    2]" 
       1  6 PHE 0.000 0.000  . 0 "[    .    1    .    2]" 
       1  8 ALA 0.016 0.009 11 0 "[    .    1    .    2]" 
       1  9 CYS 0.315 0.038  7 0 "[    .    1    .    2]" 
       1 10 ASN 0.048 0.021 11 0 "[    .    1    .    2]" 
       1 11 PRO 0.090 0.018  9 0 "[    .    1    .    2]" 
       1 12 SER 1.463 0.084 11 0 "[    .    1    .    2]" 
       1 13 ASN 0.567 0.062 13 0 "[    .    1    .    2]" 
       1 14 ASP 0.099 0.018  9 0 "[    .    1    .    2]" 
       1 15 GLN 0.043 0.026  6 0 "[    .    1    .    2]" 
       1 16 CYS 0.711 0.080 14 0 "[    .    1    .    2]" 
       1 17 CYS 0.781 0.080 14 0 "[    .    1    .    2]" 
       1 18 LYS 2.459 0.151  6 0 "[    .    1    .    2]" 
       1 19 SER 0.720 0.087 18 0 "[    .    1    .    2]" 
       1 20 SER 2.597 0.135 11 0 "[    .    1    .    2]" 
       1 21 LYS 0.467 0.117  6 0 "[    .    1    .    2]" 
       1 22 LEU 0.771 0.117  6 0 "[    .    1    .    2]" 
       1 23 VAL 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 24 CYS 0.315 0.054 10 0 "[    .    1    .    2]" 
       1 25 SER 0.600 0.038  7 0 "[    .    1    .    2]" 
       1 26 ARG 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 27 LYS 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 28 THR 0.512 0.044 12 0 "[    .    1    .    2]" 
       1 29 ARG 0.000 0.000  . 0 "[    .    1    .    2]" 
       1 30 TRP 1.291 0.044 12 0 "[    .    1    .    2]" 
       1 31 CYS 0.007 0.007 13 0 "[    .    1    .    2]" 
       1 32 ALA 0.498 0.032  2 0 "[    .    1    .    2]" 
       1 33 TYR 0.047 0.018 11 0 "[    .    1    .    2]" 
       1 34 GLN 0.031 0.028  6 0 "[    .    1    .    2]" 
       1 35 ILE 0.031 0.028  6 0 "[    .    1    .    2]" 
    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 28 THR HB   1 30 TRP HE1  . . 4.720 3.504 3.442 3.546     .  0 0 "[    .    1    .    2]" 1 
         2 1 30 TRP HE1  1 32 ALA MB   . . 4.260 3.779 3.489 4.011     .  0 0 "[    .    1    .    2]" 1 
         3 1  3 LEU H    1 17 CYS H    . . 4.240 3.265 3.073 3.785     .  0 0 "[    .    1    .    2]" 1 
         4 1 25 SER H    1 32 ALA H    . . 4.960 2.608 2.501 2.722     .  0 0 "[    .    1    .    2]" 1 
         5 1 15 GLN H    1 16 CYS H    . . 3.470 2.337 2.108 2.632     .  0 0 "[    .    1    .    2]" 1 
         6 1 17 CYS H    1 22 LEU HA   . . 5.500 5.460 5.168 5.580 0.080 14 0 "[    .    1    .    2]" 1 
         7 1 23 VAL HA   1 24 CYS H    . . 2.750 2.162 2.143 2.201     .  0 0 "[    .    1    .    2]" 1 
         8 1 16 CYS HA   1 17 CYS H    . . 3.490 2.195 2.155 2.309     .  0 0 "[    .    1    .    2]" 1 
         9 1  4 GLU HA   1 17 CYS H    . . 5.500 5.338 4.657 5.558 0.058  5 0 "[    .    1    .    2]" 1 
        10 1 15 GLN HA   1 16 CYS H    . . 3.540 3.415 3.356 3.452     .  0 0 "[    .    1    .    2]" 1 
        11 1 32 ALA H    1 32 ALA MB   . . 3.240 2.581 2.513 2.673     .  0 0 "[    .    1    .    2]" 1 
        12 1 17 CYS H    1 22 LEU HG   . . 3.910 3.586 3.410 3.788     .  0 0 "[    .    1    .    2]" 1 
        13 1  3 LEU HG   1 16 CYS H    . . 5.230 5.211 4.994 5.310 0.080 14 0 "[    .    1    .    2]" 1 
        14 1 17 CYS H    1 22 LEU MD1  . . 4.480 2.048 1.891 2.330     .  0 0 "[    .    1    .    2]" 1 
        15 1 13 ASN H    1 14 ASP H    . . 3.900 3.139 2.662 3.342     .  0 0 "[    .    1    .    2]" 1 
        16 1 13 ASN HA   1 14 ASP H    . . 3.140 2.641 2.497 2.882     .  0 0 "[    .    1    .    2]" 1 
        17 1  5 ILE HB   1  6 PHE H    . . 4.260 4.123 4.086 4.160     .  0 0 "[    .    1    .    2]" 1 
        18 1  3 LEU H    1  3 LEU MD1  . . 4.740 2.289 2.093 2.402     .  0 0 "[    .    1    .    2]" 1 
        19 1  6 PHE HA   1 31 CYS H    . . 5.200 4.042 3.972 4.127     .  0 0 "[    .    1    .    2]" 1 
        20 1 30 TRP HB2  1 31 CYS H    . . 3.230 2.838 2.665 2.921     .  0 0 "[    .    1    .    2]" 1 
        21 1  8 ALA MB   1  9 CYS H    . . 5.030 3.375 3.197 3.463     .  0 0 "[    .    1    .    2]" 1 
        22 1 19 SER H    1 20 SER H    . . 3.350 2.213 2.068 2.290     .  0 0 "[    .    1    .    2]" 1 
        23 1 17 CYS HA   1 18 LYS H    . . 2.650 2.230 2.200 2.303     .  0 0 "[    .    1    .    2]" 1 
        24 1 25 SER HA   1 26 ARG H    . . 2.750 2.223 2.168 2.300     .  0 0 "[    .    1    .    2]" 1 
        25 1 25 SER HB3  1 26 ARG H    . . 4.360 3.681 3.399 3.931     .  0 0 "[    .    1    .    2]" 1 
        26 1 19 SER H    1 19 SER HB2  . . 3.420 2.563 2.237 2.813     .  0 0 "[    .    1    .    2]" 1 
        27 1 25 SER HB2  1 26 ARG H    . . 5.130 4.241 4.130 4.345     .  0 0 "[    .    1    .    2]" 1 
        28 1 18 LYS H    1 18 LYS HB3  . . 3.460 3.112 2.474 3.611 0.151  6 0 "[    .    1    .    2]" 1 
        29 1 18 LYS H    1 18 LYS HB2  . . 3.460 2.367 2.186 3.610 0.150 16 0 "[    .    1    .    2]" 1 
        30 1 25 SER H    1 25 SER HB2  . . 3.450 2.200 2.145 2.302     .  0 0 "[    .    1    .    2]" 1 
        31 1 25 SER H    1 32 ALA MB   . . 4.510 3.437 3.204 3.582     .  0 0 "[    .    1    .    2]" 1 
        32 1  5 ILE H    1 22 LEU MD1  . . 5.500 3.954 3.578 4.323     .  0 0 "[    .    1    .    2]" 1 
        33 1 13 ASN H    1 13 ASN HB2  . . 3.700 2.736 2.566 2.994     .  0 0 "[    .    1    .    2]" 1 
        34 1  3 LEU MD1  1  4 GLU H    . . 4.820 3.880 3.803 3.910     .  0 0 "[    .    1    .    2]" 1 
        35 1 28 THR HA   1 29 ARG H    . . 3.490 2.503 2.441 2.558     .  0 0 "[    .    1    .    2]" 1 
        36 1 18 LYS HA   1 20 SER H    . . 4.330 3.672 3.534 3.848     .  0 0 "[    .    1    .    2]" 1 
        37 1 20 SER H    1 20 SER HB3  . . 3.690 3.485 3.382 3.561     .  0 0 "[    .    1    .    2]" 1 
        38 1 25 SER HB3  1 30 TRP H    . . 3.870 3.803 3.545 3.900 0.030 20 0 "[    .    1    .    2]" 1 
        39 1 25 SER HB2  1 30 TRP H    . . 4.550 4.561 4.536 4.580 0.030 15 0 "[    .    1    .    2]" 1 
        40 1 20 SER HB2  1 22 LEU H    . . 5.210 3.505 3.388 3.698     .  0 0 "[    .    1    .    2]" 1 
        41 1 20 SER H    1 20 SER HB2  . . 3.470 2.317 2.252 2.383     .  0 0 "[    .    1    .    2]" 1 
        42 1 22 LEU H    1 22 LEU HG   . . 3.180 2.390 2.287 2.529     .  0 0 "[    .    1    .    2]" 1 
        43 1 20 SER H    1 22 LEU HG   . . 4.250 4.215 4.148 4.270 0.020 18 0 "[    .    1    .    2]" 1 
        44 1 20 SER H    1 22 LEU HB2  . . 5.500 4.880 4.725 4.999     .  0 0 "[    .    1    .    2]" 1 
        45 1 22 LEU H    1 22 LEU MD2  . . 3.190 2.774 2.709 2.857     .  0 0 "[    .    1    .    2]" 1 
        46 1 20 SER H    1 22 LEU MD2  . . 5.500 5.097 5.076 5.126     .  0 0 "[    .    1    .    2]" 1 
        47 1 28 THR HB   1 30 TRP H    . . 3.470 2.534 2.377 2.773     .  0 0 "[    .    1    .    2]" 1 
        48 1 25 SER H    1 30 TRP H    . . 5.210 5.148 5.037 5.211 0.001  7 0 "[    .    1    .    2]" 1 
        49 1 25 SER H    1 31 CYS H    . . 4.670 4.469 4.386 4.550     .  0 0 "[    .    1    .    2]" 1 
        50 1 22 LEU H    1 23 VAL H    . . 4.580 4.309 4.119 4.528     .  0 0 "[    .    1    .    2]" 1 
        51 1 21 LYS H    1 22 LEU H    . . 3.300 1.744 1.714 1.811     .  0 0 "[    .    1    .    2]" 1 
        52 1 30 TRP HA   1 31 CYS H    . . 2.800 2.255 2.229 2.313     .  0 0 "[    .    1    .    2]" 1 
        53 1  9 CYS H    1 30 TRP HA   . . 3.120 2.616 2.430 2.874     .  0 0 "[    .    1    .    2]" 1 
        54 1  8 ALA HA   1 30 TRP HA   . . 3.520 2.838 2.507 3.264     .  0 0 "[    .    1    .    2]" 1 
        55 1 30 TRP HA   1 30 TRP HB3  . . 2.790 2.387 2.374 2.396     .  0 0 "[    .    1    .    2]" 1 
        56 1 30 TRP HA   1 30 TRP HB2  . . 2.840 2.526 2.516 2.542     .  0 0 "[    .    1    .    2]" 1 
        57 1  2 CYS HB2  1 17 CYS HA   . . 3.740 3.391 3.117 3.590     .  0 0 "[    .    1    .    2]" 1 
        58 1  3 LEU HA   1  3 LEU HG   . . 3.210 2.826 2.809 2.890     .  0 0 "[    .    1    .    2]" 1 
        59 1 25 SER HB3  1 32 ALA MB   . . 4.070 3.594 3.332 3.870     .  0 0 "[    .    1    .    2]" 1 
        60 1 25 SER HB2  1 32 ALA MB   . . 3.020 2.205 2.068 2.336     .  0 0 "[    .    1    .    2]" 1 
        61 1 20 SER HB2  1 22 LEU HG   . . 3.770 3.136 3.027 3.296     .  0 0 "[    .    1    .    2]" 1 
        62 1 20 SER HB2  1 22 LEU MD2  . . 4.560 4.071 3.942 4.209     .  0 0 "[    .    1    .    2]" 1 
        63 1  5 ILE HA   1  5 ILE HG12 . . 3.500 2.733 2.729 2.741     .  0 0 "[    .    1    .    2]" 1 
        64 1 15 GLN HA   1 15 GLN HG3  . . 3.660 3.157 2.765 3.686 0.026  6 0 "[    .    1    .    2]" 1 
        65 1 15 GLN HA   1 15 GLN HG2  . . 3.660 2.401 2.147 2.866     .  0 0 "[    .    1    .    2]" 1 
        66 1  6 PHE HA   1 30 TRP HB2  . . 5.110 1.980 1.970 1.999     .  0 0 "[    .    1    .    2]" 1 
        67 1 28 THR HA   1 28 THR HB   . . 2.680 2.417 2.342 2.473     .  0 0 "[    .    1    .    2]" 1 
        68 1  2 CYS HA   1  3 LEU MD1  . . 5.500 3.165 3.114 3.229     .  0 0 "[    .    1    .    2]" 1 
        69 1  3 LEU HA   1  3 LEU MD1  . . 2.910 2.008 1.944 2.047     .  0 0 "[    .    1    .    2]" 1 
        70 1  5 ILE MG   1 32 ALA HA   . . 3.360 3.146 3.077 3.253     .  0 0 "[    .    1    .    2]" 1 
        71 1  5 ILE HA   1  5 ILE HG13 . . 3.740 3.628 3.624 3.631     .  0 0 "[    .    1    .    2]" 1 
        72 1  5 ILE HA   1  5 ILE MD   . . 4.240 1.938 1.932 1.942     .  0 0 "[    .    1    .    2]" 1 
        73 1  2 CYS HB3  1 17 CYS HA   . . 3.740 3.286 2.836 3.576     .  0 0 "[    .    1    .    2]" 1 
        74 1  5 ILE HA   1  6 PHE HA   . . 5.040 4.425 4.410 4.435     .  0 0 "[    .    1    .    2]" 1 
        75 1 19 SER H    1 19 SER HB3  . . 3.420 2.773 2.522 3.119     .  0 0 "[    .    1    .    2]" 1 
        76 1 19 SER H    1 20 SER HB3  . . 5.500 5.529 5.456 5.587 0.087 18 0 "[    .    1    .    2]" 1 
        77 1 11 PRO HA   1 14 ASP H    . . 5.040 4.904 4.338 5.058 0.018  9 0 "[    .    1    .    2]" 1 
        78 1 34 GLN HA   1 35 ILE H    . . 3.390 2.495 2.158 3.418 0.028  6 0 "[    .    1    .    2]" 1 
        79 1 20 SER HB3  1 21 LYS H    . . 2.760 2.147 2.070 2.342     .  0 0 "[    .    1    .    2]" 1 
        80 1 25 SER H    1 25 SER HB3  . . 3.260 2.957 2.811 3.043     .  0 0 "[    .    1    .    2]" 1 
        81 1  4 GLU HA   1  5 ILE H    . . 2.820 2.622 2.492 2.740     .  0 0 "[    .    1    .    2]" 1 
        82 1 21 LYS H    1 21 LYS HA   . . 2.910 2.875 2.855 2.889     .  0 0 "[    .    1    .    2]" 1 
        83 1 12 SER H    1 12 SER HB2  . . 3.470 2.917 2.237 3.526 0.056 11 0 "[    .    1    .    2]" 1 
        84 1 12 SER H    1 12 SER HB3  . . 3.470 3.042 2.316 3.549 0.079 13 0 "[    .    1    .    2]" 1 
        85 1  3 LEU HA   1  4 GLU H    . . 2.910 2.532 2.439 2.583     .  0 0 "[    .    1    .    2]" 1 
        86 1 25 SER HB3  1 28 THR H    . . 3.900 2.741 2.411 3.114     .  0 0 "[    .    1    .    2]" 1 
        87 1 18 LYS HA   1 22 LEU H    . . 3.590 3.484 3.300 3.590     .  0 0 "[    .    1    .    2]" 1 
        88 1 11 PRO HA   1 13 ASN H    . . 4.900 4.416 4.085 4.795     .  0 0 "[    .    1    .    2]" 1 
        89 1 25 SER HB2  1 28 THR H    . . 4.470 4.214 3.882 4.426     .  0 0 "[    .    1    .    2]" 1 
        90 1 21 LYS HA   1 22 LEU H    . . 3.080 3.082 3.022 3.132 0.052 17 0 "[    .    1    .    2]" 1 
        91 1  6 PHE H    1  6 PHE HA   . . 2.830 2.277 2.275 2.281     .  0 0 "[    .    1    .    2]" 1 
        92 1  5 ILE HA   1  6 PHE H    . . 2.740 2.223 2.207 2.239     .  0 0 "[    .    1    .    2]" 1 
        93 1  6 PHE H    1 30 TRP HB2  . . 3.860 3.449 3.357 3.550     .  0 0 "[    .    1    .    2]" 1 
        94 1  9 CYS H    1 30 TRP HB3  . . 4.850 4.710 4.552 4.869 0.019  9 0 "[    .    1    .    2]" 1 
        95 1 33 TYR H    1 33 TYR HB3  . . 3.720 3.133 2.503 3.606     .  0 0 "[    .    1    .    2]" 1 
        96 1 17 CYS HB2  1 21 LYS H    . . 4.540 4.370 3.707 4.576 0.036  5 0 "[    .    1    .    2]" 1 
        97 1 17 CYS HB3  1 21 LYS H    . . 4.540 3.623 3.204 4.513     .  0 0 "[    .    1    .    2]" 1 
        98 1 33 TYR H    1 33 TYR HB2  . . 3.720 3.322 2.212 3.738 0.018 11 0 "[    .    1    .    2]" 1 
        99 1 15 GLN H    1 15 GLN HG3  . . 4.300 3.123 2.377 3.968     .  0 0 "[    .    1    .    2]" 1 
       100 1 12 SER H    1 13 ASN HB3  . . 4.870 4.798 4.562 4.884 0.014 15 0 "[    .    1    .    2]" 1 
       101 1 12 SER H    1 13 ASN HB2  . . 4.870 4.488 4.407 4.713     .  0 0 "[    .    1    .    2]" 1 
       102 1 15 GLN H    1 15 GLN HG2  . . 4.300 3.648 2.792 4.196     .  0 0 "[    .    1    .    2]" 1 
       103 1 30 TRP H    1 30 TRP HB3  . . 3.190 3.005 2.988 3.035     .  0 0 "[    .    1    .    2]" 1 
       104 1 13 ASN H    1 13 ASN HB3  . . 3.700 2.839 2.678 2.922     .  0 0 "[    .    1    .    2]" 1 
       105 1 30 TRP H    1 30 TRP HB2  . . 3.730 3.648 3.638 3.655     .  0 0 "[    .    1    .    2]" 1 
       106 1 28 THR HB   1 29 ARG H    . . 4.000 2.224 2.131 2.391     .  0 0 "[    .    1    .    2]" 1 
       107 1  5 ILE H    1  5 ILE HB   . . 3.540 2.299 2.292 2.309     .  0 0 "[    .    1    .    2]" 1 
       108 1  3 LEU MD2  1 16 CYS H    . . 3.710 2.280 2.066 2.408     .  0 0 "[    .    1    .    2]" 1 
       109 1  3 LEU MD2  1 10 ASN H    . . 5.500 3.970 3.674 4.322     .  0 0 "[    .    1    .    2]" 1 
       110 1  3 LEU H    1  3 LEU MD2  . . 3.830 3.426 3.308 3.486     .  0 0 "[    .    1    .    2]" 1 
       111 1  5 ILE MG   1  6 PHE H    . . 4.410 2.151 2.085 2.226     .  0 0 "[    .    1    .    2]" 1 
       112 1  3 LEU MD2  1  9 CYS H    . . 5.260 4.712 4.393 4.908     .  0 0 "[    .    1    .    2]" 1 
       113 1  3 LEU MD2  1 15 GLN H    . . 4.130 2.690 2.372 2.930     .  0 0 "[    .    1    .    2]" 1 
       114 1  5 ILE H    1  5 ILE HG12 . . 2.970 2.678 2.598 2.789     .  0 0 "[    .    1    .    2]" 1 
       115 1  3 LEU MD2  1  4 GLU H    . . 5.500 4.302 4.215 4.476     .  0 0 "[    .    1    .    2]" 1 
       116 1  5 ILE HG13 1 33 TYR H    . . 5.290 5.054 4.543 5.298 0.008 15 0 "[    .    1    .    2]" 1 
       117 1 28 THR H    1 28 THR MG   . . 4.190 2.334 2.158 2.621     .  0 0 "[    .    1    .    2]" 1 
       118 1 28 THR MG   1 30 TRP H    . . 5.500 4.041 4.010 4.083     .  0 0 "[    .    1    .    2]" 1 
       119 1  5 ILE MD   1  6 PHE H    . . 5.500 3.036 3.025 3.048     .  0 0 "[    .    1    .    2]" 1 
       120 1 25 SER HA   1 25 SER HB2  . . 2.680 2.642 2.565 2.690 0.010  9 0 "[    .    1    .    2]" 1 
       121 1 10 ASN HA   1 11 PRO HG3  . . 5.500 4.521 4.412 4.545     .  0 0 "[    .    1    .    2]" 1 
       122 1  5 ILE HG12 1 32 ALA HA   . . 5.500 4.892 4.588 5.071     .  0 0 "[    .    1    .    2]" 1 
       123 1  5 ILE HG13 1 32 ALA HA   . . 4.740 4.704 4.569 4.763 0.023  6 0 "[    .    1    .    2]" 1 
       124 1  4 GLU HA   1  5 ILE HG12 . . 5.090 4.185 4.131 4.273     .  0 0 "[    .    1    .    2]" 1 
       125 1 17 CYS HA   1 22 LEU HG   . . 5.500 4.736 4.588 4.841     .  0 0 "[    .    1    .    2]" 1 
       126 1 16 CYS HA   1 22 LEU MD1  . . 5.500 3.187 2.764 3.542     .  0 0 "[    .    1    .    2]" 1 
       127 1 17 CYS HA   1 19 SER HB3  . . 5.260 4.933 4.643 5.279 0.019 18 0 "[    .    1    .    2]" 1 
       128 1 17 CYS HA   1 18 LYS HA   . . 5.300 4.461 4.446 4.508     .  0 0 "[    .    1    .    2]" 1 
       129 1 17 CYS HA   1 19 SER HB2  . . 5.260 4.842 4.350 5.200     .  0 0 "[    .    1    .    2]" 1 
       130 1 19 SER HA   1 20 SER HA   . . 5.400 4.566 4.529 4.609     .  0 0 "[    .    1    .    2]" 1 
       131 1 18 LYS HA   1 18 LYS HE2  . . 5.500 4.852 3.913 5.511 0.011  7 0 "[    .    1    .    2]" 1 
       132 1 18 LYS HA   1 18 LYS HE3  . . 5.500 4.937 4.054 5.501 0.001  8 0 "[    .    1    .    2]" 1 
       133 1  4 GLU HA   1  5 ILE HA   . . 5.500 4.318 4.301 4.339     .  0 0 "[    .    1    .    2]" 1 
       134 1  5 ILE HA   1 32 ALA HA   . . 4.730 3.919 3.634 4.140     .  0 0 "[    .    1    .    2]" 1 
       135 1  5 ILE MD   1 32 ALA HA   . . 4.970 2.119 1.967 2.192     .  0 0 "[    .    1    .    2]" 1 
       136 1  5 ILE MD   1  6 PHE HA   . . 5.500 4.846 4.838 4.857     .  0 0 "[    .    1    .    2]" 1 
       137 1  2 CYS HA   1  3 LEU MD2  . . 5.500 5.050 4.961 5.106     .  0 0 "[    .    1    .    2]" 1 
       138 1  3 LEU MD2  1 15 GLN HA   . . 5.160 4.184 3.895 4.424     .  0 0 "[    .    1    .    2]" 1 
       139 1  3 LEU MD2  1  9 CYS HA   . . 5.500 2.819 2.351 3.116     .  0 0 "[    .    1    .    2]" 1 
       140 1 25 SER H    1 30 TRP HA   . . 5.330 5.221 5.114 5.292     .  0 0 "[    .    1    .    2]" 1 
       141 1 19 SER HB2  1 20 SER H    . . 4.400 4.060 3.742 4.255     .  0 0 "[    .    1    .    2]" 1 
       142 1 20 SER H    1 21 LYS HA   . . 4.740 4.587 4.477 4.663     .  0 0 "[    .    1    .    2]" 1 
       143 1 19 SER HB3  1 20 SER H    . . 4.400 3.361 3.219 3.546     .  0 0 "[    .    1    .    2]" 1 
       144 1 21 LYS HB2  1 22 LEU H    . . 5.240 4.294 4.190 4.357     .  0 0 "[    .    1    .    2]" 1 
       145 1 21 LYS HB3  1 22 LEU H    . . 5.240 4.597 4.582 4.657     .  0 0 "[    .    1    .    2]" 1 
       146 1  5 ILE H    1  5 ILE MD   . . 5.230 3.777 3.724 3.848     .  0 0 "[    .    1    .    2]" 1 
       147 1 10 ASN HA   1 11 PRO HG2  . . 5.500 4.576 4.426 4.607     .  0 0 "[    .    1    .    2]" 1 
       148 1  6 PHE HA   1 30 TRP HA   . . 4.540 4.437 4.389 4.527     .  0 0 "[    .    1    .    2]" 1 
       149 1 10 ASN HA   1 12 SER H    . . 5.100 4.177 3.881 4.471     .  0 0 "[    .    1    .    2]" 1 
       150 1  8 ALA H    1 30 TRP HB3  . . 5.150 4.872 4.382 5.159 0.009 11 0 "[    .    1    .    2]" 1 
       151 1  8 ALA H    1 30 TRP HB2  . . 5.500 5.090 4.658 5.292     .  0 0 "[    .    1    .    2]" 1 
       152 1  9 CYS H    1 30 TRP HB2  . . 5.410 4.989 4.808 5.203     .  0 0 "[    .    1    .    2]" 1 
       153 1 32 ALA MB   1 33 TYR H    . . 5.500 2.119 1.992 2.292     .  0 0 "[    .    1    .    2]" 1 
       154 1  3 LEU MD2  1 31 CYS H    . . 5.500 5.056 4.815 5.163     .  0 0 "[    .    1    .    2]" 1 
       155 1  3 LEU MD2  1 17 CYS H    . . 5.460 5.111 5.051 5.208     .  0 0 "[    .    1    .    2]" 1 
       156 1 17 CYS H    1 20 SER HB2  . . 5.500 5.371 5.214 5.508 0.008 20 0 "[    .    1    .    2]" 1 
       157 1 19 SER H    1 20 SER HB2  . . 4.680 4.012 3.914 4.091     .  0 0 "[    .    1    .    2]" 1 
       158 1 18 LYS H    1 20 SER HB2  . . 5.500 5.596 5.537 5.635 0.135 11 0 "[    .    1    .    2]" 1 
       159 1 25 SER HB3  1 32 ALA H    . . 5.500 4.797 4.664 4.938     .  0 0 "[    .    1    .    2]" 1 
       160 1 25 SER HB2  1 32 ALA H    . . 5.500 3.199 3.045 3.411     .  0 0 "[    .    1    .    2]" 1 
       161 1  3 LEU HA   1 17 CYS H    . . 5.500 5.482 5.381 5.537 0.037  9 0 "[    .    1    .    2]" 1 
       162 1 10 ASN H    1 11 PRO HA   . . 5.410 5.154 5.015 5.315     .  0 0 "[    .    1    .    2]" 1 
       163 1  5 ILE HG12 1  6 PHE H    . . 4.940 4.681 4.670 4.697     .  0 0 "[    .    1    .    2]" 1 
       164 1  8 ALA H    1 30 TRP HA   . . 5.500 4.568 4.262 4.988     .  0 0 "[    .    1    .    2]" 1 
       165 1  4 GLU H    1  4 GLU HG3  . . 4.970 3.923 2.659 4.728     .  0 0 "[    .    1    .    2]" 1 
       166 1  4 GLU H    1  4 GLU HG2  . . 4.970 3.787 2.151 4.847     .  0 0 "[    .    1    .    2]" 1 
       167 1 21 LYS HD2  1 22 LEU H    . . 5.500 4.807 3.185 5.617 0.117  6 0 "[    .    1    .    2]" 1 
       168 1 21 LYS HD3  1 22 LEU H    . . 5.500 5.164 4.165 5.390     .  0 0 "[    .    1    .    2]" 1 
       169 1 20 SER HA   1 22 LEU H    . . 5.380 4.975 4.933 5.031     .  0 0 "[    .    1    .    2]" 1 
       170 1 30 TRP HE1  1 32 ALA HA   . . 5.500 5.516 5.465 5.532 0.032  2 0 "[    .    1    .    2]" 1 
       171 1 25 SER HB3  1 30 TRP HE1  . . 5.500 4.700 4.544 5.001     .  0 0 "[    .    1    .    2]" 1 
       172 1 25 SER HB2  1 30 TRP HE1  . . 5.500 4.520 4.261 4.673     .  0 0 "[    .    1    .    2]" 1 
       173 1 28 THR HA   1 30 TRP HE1  . . 5.500 5.526 5.499 5.544 0.044 12 0 "[    .    1    .    2]" 1 
       174 1  6 PHE HA   1 30 TRP HE1  . . 5.340 4.952 4.520 5.241     .  0 0 "[    .    1    .    2]" 1 
       175 1 30 TRP HB2  1 30 TRP HE1  . . 5.170 4.867 4.850 4.881     .  0 0 "[    .    1    .    2]" 1 
       176 1 24 CYS H    1 25 SER H    . . 4.830 4.364 4.332 4.430     .  0 0 "[    .    1    .    2]" 1 
       177 1 10 ASN H    1 12 SER H    . . 5.500 5.019 4.444 5.521 0.021 11 0 "[    .    1    .    2]" 1 
       178 1 19 SER H    1 22 LEU H    . . 4.970 4.661 4.536 4.716     .  0 0 "[    .    1    .    2]" 1 
       179 1 18 LYS H    1 22 LEU H    . . 5.500 5.155 4.989 5.243     .  0 0 "[    .    1    .    2]" 1 
       180 1 12 SER H    1 13 ASN H    . . 4.540 2.172 2.047 2.357     .  0 0 "[    .    1    .    2]" 1 
       181 1 30 TRP H    1 31 CYS H    . . 4.830 4.546 4.537 4.558     .  0 0 "[    .    1    .    2]" 1 
       182 1  2 CYS QB   1  3 LEU H    . . 2.660 2.034 1.933 2.374     .  0 0 "[    .    1    .    2]" 1 
       183 1  2 CYS QB   1  3 LEU HA   . . 4.540 4.378 4.307 4.572 0.032 10 0 "[    .    1    .    2]" 1 
       184 1  2 CYS QB   1 16 CYS H    . . 4.830 4.573 4.436 4.747     .  0 0 "[    .    1    .    2]" 1 
       185 1  2 CYS QB   1 16 CYS HA   . . 3.270 2.754 2.525 3.039     .  0 0 "[    .    1    .    2]" 1 
       186 1  2 CYS QB   1 17 CYS H    . . 3.130 2.268 2.131 2.897     .  0 0 "[    .    1    .    2]" 1 
       187 1  2 CYS QB   1 17 CYS HA   . . 3.060 2.958 2.728 3.062 0.002  6 0 "[    .    1    .    2]" 1 
       188 1  2 CYS QB   1 18 LYS H    . . 4.800 4.690 4.389 4.809 0.009 10 0 "[    .    1    .    2]" 1 
       189 1  3 LEU H    1  3 LEU QB   . . 3.110 2.165 2.153 2.182     .  0 0 "[    .    1    .    2]" 1 
       190 1  3 LEU H    1 16 CYS QB   . . 5.020 4.388 4.155 4.678     .  0 0 "[    .    1    .    2]" 1 
       191 1  3 LEU QB   1  4 GLU H    . . 3.570 2.163 2.060 2.370     .  0 0 "[    .    1    .    2]" 1 
       192 1  3 LEU QB   1 17 CYS H    . . 4.650 3.788 3.722 3.883     .  0 0 "[    .    1    .    2]" 1 
       193 1  3 LEU MD2  1  9 CYS QB   . . 3.850 3.285 2.992 3.650     .  0 0 "[    .    1    .    2]" 1 
       194 1  4 GLU H    1  4 GLU QG   . . 4.320 3.317 2.081 4.263     .  0 0 "[    .    1    .    2]" 1 
       195 1  4 GLU HA   1  4 GLU QG   . . 3.500 2.690 2.066 3.438     .  0 0 "[    .    1    .    2]" 1 
       196 1  4 GLU QB   1  5 ILE H    . . 2.940 2.260 1.929 2.884     .  0 0 "[    .    1    .    2]" 1 
       197 1  4 GLU QB   1  5 ILE HB   . . 4.600 4.035 3.752 4.517     .  0 0 "[    .    1    .    2]" 1 
       198 1  4 GLU QG   1  5 ILE H    . . 5.340 2.635 1.918 3.452     .  0 0 "[    .    1    .    2]" 1 
       199 1  4 GLU QG   1  5 ILE HA   . . 5.340 4.675 4.141 5.322     .  0 0 "[    .    1    .    2]" 1 
       200 1  9 CYS QB   1 10 ASN H    . . 3.020 2.925 2.721 3.020     . 15 0 "[    .    1    .    2]" 1 
       201 1  9 CYS QB   1 10 ASN HA   . . 4.670 4.382 4.019 4.557     .  0 0 "[    .    1    .    2]" 1 
       202 1  9 CYS QB   1 16 CYS H    . . 5.340 4.523 3.743 5.369 0.029 20 0 "[    .    1    .    2]" 1 
       203 1  9 CYS QB   1 24 CYS H    . . 5.340 4.364 4.090 4.601     .  0 0 "[    .    1    .    2]" 1 
       204 1  9 CYS QB   1 24 CYS QB   . . 3.510 2.512 2.266 2.646     .  0 0 "[    .    1    .    2]" 1 
       205 1  9 CYS QB   1 25 SER H    . . 4.490 4.410 3.965 4.528 0.038  7 0 "[    .    1    .    2]" 1 
       206 1  9 CYS QB   1 30 TRP HA   . . 5.310 3.752 2.958 4.040     .  0 0 "[    .    1    .    2]" 1 
       207 1  9 CYS QB   1 31 CYS H    . . 3.080 2.875 2.442 3.087 0.007 13 0 "[    .    1    .    2]" 1 
       208 1  9 CYS QB   1 32 ALA H    . . 5.290 5.216 5.004 5.313 0.023 13 0 "[    .    1    .    2]" 1 
       209 1 10 ASN HA   1 11 PRO QG   . . 4.730 4.051 3.937 4.076     .  0 0 "[    .    1    .    2]" 1 
       210 1 10 ASN QB   1 12 SER HA   . . 5.340 4.880 4.751 5.010     .  0 0 "[    .    1    .    2]" 1 
       211 1 10 ASN QB   1 13 ASN H    . . 3.770 2.340 1.940 2.809     .  0 0 "[    .    1    .    2]" 1 
       212 1 12 SER H    1 12 SER QB   . . 2.880 2.557 2.211 2.964 0.084 11 0 "[    .    1    .    2]" 1 
       213 1 12 SER H    1 13 ASN QB   . . 4.090 4.116 4.082 4.152 0.062 13 0 "[    .    1    .    2]" 1 
       214 1 12 SER HA   1 12 SER QB   . . 2.590 2.328 2.169 2.512     .  0 0 "[    .    1    .    2]" 1 
       215 1 12 SER HA   1 14 ASP QB   . . 5.340 5.094 4.636 5.349 0.009  3 0 "[    .    1    .    2]" 1 
       216 1 12 SER QB   1 13 ASN H    . . 4.050 3.122 2.807 3.574     .  0 0 "[    .    1    .    2]" 1 
       217 1 12 SER QB   1 13 ASN QB   . . 4.460 3.700 3.355 4.027     .  0 0 "[    .    1    .    2]" 1 
       218 1 12 SER QB   1 14 ASP H    . . 5.340 5.015 4.677 5.333     .  0 0 "[    .    1    .    2]" 1 
       219 1 13 ASN H    1 13 ASN QB   . . 2.990 2.474 2.389 2.522     .  0 0 "[    .    1    .    2]" 1 
       220 1 13 ASN H    1 14 ASP QB   . . 5.340 4.599 4.170 4.938     .  0 0 "[    .    1    .    2]" 1 
       221 1 13 ASN QB   1 14 ASP H    . . 4.390 3.956 3.825 4.027     .  0 0 "[    .    1    .    2]" 1 
       222 1 15 GLN H    1 15 GLN QB   . . 3.190 2.275 2.161 2.408     .  0 0 "[    .    1    .    2]" 1 
       223 1 15 GLN H    1 15 GLN QG   . . 3.600 2.844 2.341 3.327     .  0 0 "[    .    1    .    2]" 1 
       224 1 15 GLN H    1 16 CYS QB   . . 4.830 4.051 3.770 4.385     .  0 0 "[    .    1    .    2]" 1 
       225 1 15 GLN HA   1 15 GLN QG   . . 2.980 2.323 2.110 2.765     .  0 0 "[    .    1    .    2]" 1 
       226 1 16 CYS QB   1 23 VAL HA   . . 3.650 3.401 3.029 3.615     .  0 0 "[    .    1    .    2]" 1 
       227 1 16 CYS QB   1 24 CYS H    . . 3.590 3.582 3.452 3.644 0.054 10 0 "[    .    1    .    2]" 1 
       228 1 17 CYS HA   1 18 LYS QB   . . 5.340 4.246 4.163 4.499     .  0 0 "[    .    1    .    2]" 1 
       229 1 17 CYS QB   1 19 SER H    . . 3.420 3.223 3.048 3.356     .  0 0 "[    .    1    .    2]" 1 
       230 1 17 CYS QB   1 20 SER H    . . 3.760 2.831 2.681 3.275     .  0 0 "[    .    1    .    2]" 1 
       231 1 17 CYS QB   1 20 SER HB2  . . 4.900 2.175 1.993 2.536     .  0 0 "[    .    1    .    2]" 1 
       232 1 17 CYS QB   1 20 SER HB3  . . 4.100 3.672 3.468 3.875     .  0 0 "[    .    1    .    2]" 1 
       233 1 17 CYS QB   1 21 LYS H    . . 3.890 3.430 3.143 3.552     .  0 0 "[    .    1    .    2]" 1 
       234 1 17 CYS QB   1 22 LEU H    . . 5.060 3.467 3.295 3.598     .  0 0 "[    .    1    .    2]" 1 
       235 1 18 LYS H    1 18 LYS QB   . . 2.770 2.235 2.151 2.447     .  0 0 "[    .    1    .    2]" 1 
       236 1 18 LYS H    1 19 SER QB   . . 4.690 4.049 3.957 4.135     .  0 0 "[    .    1    .    2]" 1 
       237 1 18 LYS HA   1 18 LYS QB   . . 2.550 2.459 2.175 2.510     .  0 0 "[    .    1    .    2]" 1 
       238 1 19 SER H    1 19 SER QB   . . 2.860 2.347 2.190 2.431     .  0 0 "[    .    1    .    2]" 1 
       239 1 19 SER HA   1 19 SER QB   . . 2.490 2.452 2.364 2.535 0.045 18 0 "[    .    1    .    2]" 1 
       240 1 20 SER H    1 21 LYS QG   . . 5.220 5.005 4.781 5.082     .  0 0 "[    .    1    .    2]" 1 
       241 1 20 SER H    1 21 LYS QD   . . 5.080 4.765 4.527 4.860     .  0 0 "[    .    1    .    2]" 1 
       242 1 20 SER HB2  1 21 LYS QG   . . 4.240 3.834 3.691 3.953     .  0 0 "[    .    1    .    2]" 1 
       243 1 20 SER HB3  1 21 LYS QG   . . 2.990 2.624 2.251 2.815     .  0 0 "[    .    1    .    2]" 1 
       244 1 21 LYS HA   1 21 LYS QG   . . 3.470 3.391 3.269 3.411     .  0 0 "[    .    1    .    2]" 1 
       245 1 21 LYS QB   1 22 LEU H    . . 4.420 3.944 3.903 3.979     .  0 0 "[    .    1    .    2]" 1 
       246 1 23 VAL H    1 31 CYS QB   . . 5.340 4.473 4.007 4.821     .  0 0 "[    .    1    .    2]" 1 
       247 1 24 CYS QB   1 25 SER H    . . 4.310 3.869 3.538 3.947     .  0 0 "[    .    1    .    2]" 1 
       248 1 24 CYS QB   1 32 ALA H    . . 5.340 5.197 5.036 5.323     .  0 0 "[    .    1    .    2]" 1 
       249 1 26 ARG H    1 26 ARG QB   . . 3.630 2.388 2.241 2.797     .  0 0 "[    .    1    .    2]" 1 
       250 1 26 ARG QB   1 27 LYS H    . . 4.030 2.641 2.166 3.526     .  0 0 "[    .    1    .    2]" 1 
       251 1 28 THR HB   1 29 ARG QB   . . 4.880 4.283 4.152 4.787     .  0 0 "[    .    1    .    2]" 1 
       252 1 29 ARG QB   1 30 TRP H    . . 3.860 3.324 3.278 3.789     .  0 0 "[    .    1    .    2]" 1 
       253 1 29 ARG QD   1 29 ARG QG   . . 2.260 2.029 1.993 2.090     .  0 0 "[    .    1    .    2]" 1 
       254 1 31 CYS H    1 31 CYS QB   . . 3.240 2.123 2.054 2.260     .  0 0 "[    .    1    .    2]" 1 
       255 1 31 CYS QB   1 32 ALA H    . . 4.120 3.327 3.093 3.539     .  0 0 "[    .    1    .    2]" 1 
       256 1 33 TYR H    1 33 TYR QB   . . 3.220 2.719 2.190 3.035     .  0 0 "[    .    1    .    2]" 1 
       257 1 33 TYR QB   1 34 GLN H    . . 4.090 2.816 1.932 4.032     .  0 0 "[    .    1    .    2]" 1 
       258 1 34 GLN H    1 34 GLN QB   . . 3.510 2.708 2.208 3.429     .  0 0 "[    .    1    .    2]" 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              11
    _Distance_constraint_stats_list.Viol_count                    189
    _Distance_constraint_stats_list.Viol_total                    939.140
    _Distance_constraint_stats_list.Viol_max                      1.777
    _Distance_constraint_stats_list.Viol_rms                      0.4062
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.2134
    _Distance_constraint_stats_list.Viol_average_violations_only  0.2484
    _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 CYS  2.908 0.102  7  0 "[    .    1    .    2]" 
       1  9 CYS 14.139 1.025  7  9 "[*-  . +  1 ******  2]" 
       1 16 CYS  3.453 0.103 19  0 "[    .    1    .    2]" 
       1 17 CYS  2.908 0.102  7  0 "[    .    1    .    2]" 
       1 24 CYS 30.489 1.777 17 20  [*****-**********+***]  
       1 31 CYS 40.016 1.777 17 20  [*-**************+***]  
    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 CYS SG 1 17 CYS SG . . 2.000 2.077 2.000 2.101 0.101 10  0 "[    .    1    .    2]" 2 
        2 1  2 CYS SG 1 17 CYS CB . . 3.000 3.060 3.012 3.102 0.102  7  0 "[    .    1    .    2]" 2 
        3 1  2 CYS CB 1 17 CYS SG . . 3.000 3.008 2.998 3.062 0.062 14  0 "[    .    1    .    2]" 2 
        4 1  9 CYS SG 1 24 CYS SG . . 2.000 2.000 1.997 2.014 0.014 14  0 "[    .    1    .    2]" 2 
        5 1  9 CYS SG 1 24 CYS CB . . 3.000 3.101 3.092 3.103 0.103 11  0 "[    .    1    .    2]" 2 
        6 1  9 CYS CB 1 24 CYS SG . . 3.000 3.100 3.079 3.102 0.102 11  0 "[    .    1    .    2]" 2 
        7 1 16 CYS SG 1 31 CYS SG . . 2.000 2.071 1.999 2.101 0.101  1  0 "[    .    1    .    2]" 2 
        8 1 16 CYS SG 1 31 CYS CB . . 3.000 3.012 2.997 3.056 0.056  3  0 "[    .    1    .    2]" 2 
        9 1 16 CYS CB 1 31 CYS SG . . 3.000 3.089 3.034 3.103 0.103 19  0 "[    .    1    .    2]" 2 
       10 1  9 CYS SG 1 31 CYS SG . . 4.000 4.505 3.999 5.025 1.025  7  9 "[*-  . +  1 ******  2]" 2 
       11 1 24 CYS SG 1 31 CYS SG . . 4.000 5.323 4.926 5.777 1.777 17 20  [*****-**********+***]  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              1
    _Distance_constraint_stats_list.Viol_count                    20
    _Distance_constraint_stats_list.Viol_total                    648.623
    _Distance_constraint_stats_list.Viol_max                      1.862
    _Distance_constraint_stats_list.Viol_rms                      0.1795
    _Distance_constraint_stats_list.Viol_average_all_restraints   1.6216
    _Distance_constraint_stats_list.Viol_average_violations_only  1.6216
    _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  6 PHE 32.431 1.862 16 20 [**********-****+****] 
       1 30 TRP 32.431 1.862 16 20 [**********-****+****] 
    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 6 PHE HA 1 30 TRP CD2 . . 2.500 4.122 3.681 4.362 1.862 16 20 [**********-****+****] 3 
    stop_

save_


save_distance_constraint_statistics_4
    _Distance_constraint_stats_list.Sf_category                   distance_constraint_statistics
    _Distance_constraint_stats_list.Constraint_list_ID            4
    _Distance_constraint_stats_list.Constraint_count              8
    _Distance_constraint_stats_list.Viol_count                    80
    _Distance_constraint_stats_list.Viol_total                    28.205
    _Distance_constraint_stats_list.Viol_max                      0.028
    _Distance_constraint_stats_list.Viol_rms                      0.0095
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0088
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0176
    _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  6 PHE 0.482 0.028 18 0 "[    .    1    .    2]" 
       1  7 LYS 0.331 0.021  8 0 "[    .    1    .    2]" 
       1 23 VAL 0.597 0.023 19 0 "[    .    1    .    2]" 
       1 31 CYS 0.813 0.028 18 0 "[    .    1    .    2]" 
       1 32 ALA 0.597 0.023 19 0 "[    .    1    .    2]" 
    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 23 VAL H 1 32 ALA O . . 2.000 2.014 2.010 2.019 0.019 17 0 "[    .    1    .    2]" 4 
       2 1 23 VAL N 1 32 ALA O . . 3.000 2.987 2.981 2.992     .  0 0 "[    .    1    .    2]" 4 
       3 1 23 VAL O 1 32 ALA H . . 2.000 2.016 2.013 2.023 0.023 19 0 "[    .    1    .    2]" 4 
       4 1 23 VAL O 1 32 ALA N . . 3.000 2.985 2.979 2.989     .  0 0 "[    .    1    .    2]" 4 
       5 1  6 PHE H 1 31 CYS O . . 2.000 2.024 2.019 2.028 0.028 18 0 "[    .    1    .    2]" 4 
       6 1  6 PHE N 1 31 CYS O . . 3.000 2.977 2.972 2.982     .  0 0 "[    .    1    .    2]" 4 
       7 1  7 LYS O 1 31 CYS H . . 2.000 2.017 2.013 2.021 0.021  8 0 "[    .    1    .    2]" 4 
       8 1  7 LYS O 1 31 CYS N . . 3.000 2.982 2.976 2.986     .  0 0 "[    .    1    .    2]" 4 
    stop_

save_



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