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
633392 5z5r 36158 cing 4-filtered-FRED Wattos check violation distance


data_5z5r


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              124
    _Distance_constraint_stats_list.Viol_count                    411
    _Distance_constraint_stats_list.Viol_total                    1644.935
    _Distance_constraint_stats_list.Viol_max                      1.243
    _Distance_constraint_stats_list.Viol_rms                      0.1255
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0332
    _Distance_constraint_stats_list.Viol_average_violations_only  0.2001
    _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 LYS  0.000 0.000  .  0 "[    .    1    .    2]" 
       1  3 LYS  0.211 0.039  4  0 "[    .    1    .    2]" 
       1  4 SER  0.016 0.016 10  0 "[    .    1    .    2]" 
       1  5 GLY  0.000 0.000  .  0 "[    .    1    .    2]" 
       1  6 VAL  3.408 0.155 15  0 "[    .    1    .    2]" 
       1  7 ILE  6.186 0.507 11  2 "[    .-   1+   .    2]" 
       1  8 PRO  5.184 0.507 11  2 "[    .-   1+   .    2]" 
       1 10 VAL  6.416 0.305 17  0 "[    .    1    .    2]" 
       1 11 DAL 34.094 0.909 20 16 "[****-*********.  * +]" 
       1 12 HIS  2.344 0.399 18  0 "[    .    1    .    2]" 
       1 13 ASP  0.337 0.305  9  0 "[    .    1    .    2]" 
       1 14 CYS  1.031 0.124 15  0 "[    .    1    .    2]" 
       1 15 HIS  2.395 0.418 10  0 "[    .    1    .    2]" 
       1 16 MET  0.073 0.073  2  0 "[    .    1    .    2]" 
       1 17 ASN  0.117 0.073  2  0 "[    .    1    .    2]" 
       1 18 DAL 23.079 1.243 14 19 "[* ******-****+******]" 
       1 19 PHE 19.212 1.243 14 19 "[* ******-****+******]" 
       1 20 GLN  0.156 0.068  3  0 "[    .    1    .    2]" 
       1 21 PHE 10.003 0.300 10  0 "[    .    1    .    2]" 
       1 22 VAL  1.594 0.201 18  0 "[    .    1    .    2]" 
       1 23 PHE  2.634 0.201 18  0 "[    .    1    .    2]" 
       1 25 CYS 13.674 0.909 20 10 "[ *  -   ******.  * +]" 
       1 26 CYS  7.348 0.518  7  2 "[   -. +  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 11 DAL HB1 1 25 CYS SG  . . 2.400 1.983 1.752 2.266     .  0  0 "[    .    1    .    2]" 1 
         2 1 18 DAL HB1 1 26 CYS SG  . . 2.400 2.345 2.193 2.537 0.137  2  0 "[    .    1    .    2]" 1 
         3 1 16 MET HA  1 16 MET HG3 . . 4.080 2.860 2.048 3.796     .  0  0 "[    .    1    .    2]" 1 
         4 1 16 MET HA  1 16 MET HG2 . . 4.080 2.842 2.050 3.973     .  0  0 "[    .    1    .    2]" 1 
         5 1  7 ILE HA  1  8 PRO HD2 . . 3.650 1.966 1.913 2.105     .  0  0 "[    .    1    .    2]" 1 
         6 1 11 DAL HB1 1 25 CYS HA  . . 3.820 3.292 1.922 3.945 0.125 14  0 "[    .    1    .    2]" 1 
         7 1 18 DAL HB1 1 26 CYS HA  . . 4.110 3.649 2.580 4.286 0.176 16  0 "[    .    1    .    2]" 1 
         8 1 20 GLN HA  1 20 GLN QG  . . 2.400 2.108 1.999 2.364     .  0  0 "[    .    1    .    2]" 1 
         9 1  4 SER HA  1  4 SER QB  . . 2.400 2.249 2.158 2.416 0.016 10  0 "[    .    1    .    2]" 1 
        10 1  7 ILE HA  1 21 PHE HZ  . . 5.500 4.119 3.376 4.721     .  0  0 "[    .    1    .    2]" 1 
        11 1 19 PHE HA  1 19 PHE QD  . . 3.870 3.299 2.750 3.727     .  0  0 "[    .    1    .    2]" 1 
        12 1 23 PHE HA  1 23 PHE QD  . . 4.470 2.513 2.046 3.669     .  0  0 "[    .    1    .    2]" 1 
        13 1  6 VAL MG2 1 21 PHE QD  . . 4.620 3.205 2.567 3.700     .  0  0 "[    .    1    .    2]" 1 
        14 1  6 VAL HB  1 21 PHE HZ  . . 3.100 3.186 3.107 3.253 0.153 13  0 "[    .    1    .    2]" 1 
        15 1  6 VAL HB  1 21 PHE QE  . . 4.940 2.667 1.973 3.210     .  0  0 "[    .    1    .    2]" 1 
        16 1 10 VAL MG2 1 21 PHE QE  . . 4.180 3.414 2.087 4.362 0.182 12  0 "[    .    1    .    2]" 1 
        17 1 15 HIS HA  1 15 HIS HD2 . . 4.400 3.972 2.515 4.818 0.418 10  0 "[    .    1    .    2]" 1 
        18 1 20 GLN HA  1 21 PHE QD  . . 5.070 3.221 2.767 4.495     .  0  0 "[    .    1    .    2]" 1 
        19 1 18 DAL HB1 1 21 PHE HZ  . . 4.830 3.673 2.334 4.400     .  0  0 "[    .    1    .    2]" 1 
        20 1 18 DAL HB1 1 21 PHE QD  . . 5.500 4.459 3.070 5.355     .  0  0 "[    .    1    .    2]" 1 
        21 1  8 PRO HA  1 21 PHE QE  . . 4.410 3.905 2.249 4.500 0.090  1  0 "[    .    1    .    2]" 1 
        22 1 22 VAL HA  1 23 PHE H   . . 3.370 3.382 2.234 3.571 0.201 18  0 "[    .    1    .    2]" 1 
        23 1 11 DAL H   1 11 DAL HB1 . . 3.440 3.778 2.185 4.129 0.689  9 16 "[********+*****.  * -]" 1 
        24 1 12 HIS QB  1 13 ASP H   . . 4.180 3.058 2.168 3.784     .  0  0 "[    .    1    .    2]" 1 
        25 1 10 VAL MG1 1 11 DAL H   . . 5.110 3.380 1.958 4.199     .  0  0 "[    .    1    .    2]" 1 
        26 1 10 VAL MG2 1 11 DAL H   . . 5.110 3.273 1.903 4.212     .  0  0 "[    .    1    .    2]" 1 
        27 1 26 CYS H   1 26 CYS HB2 . . 3.740 2.896 2.319 3.377     .  0  0 "[    .    1    .    2]" 1 
        28 1 11 DAL HB1 1 26 CYS H   . . 4.550 4.586 3.593 5.068 0.518  7  2 "[   -. +  1    .    2]" 1 
        29 1 11 DAL HA  1 26 CYS H   . . 4.440 2.980 2.453 3.564     .  0  0 "[    .    1    .    2]" 1 
        30 1 12 HIS H   1 13 ASP H   . . 4.110 2.416 1.885 4.415 0.305  9  0 "[    .    1    .    2]" 1 
        31 1 13 ASP H   1 14 CYS H   . . 4.760 2.634 1.885 4.044     .  0  0 "[    .    1    .    2]" 1 
        32 1 22 VAL H   1 25 CYS H   . . 4.360 3.952 3.164 4.450 0.090 18  0 "[    .    1    .    2]" 1 
        33 1 11 DAL HA  1 11 DAL HB1 . . 2.400 2.616 2.382 2.734 0.334 10  0 "[    .    1    .    2]" 1 
        34 1  7 ILE HA  1  8 PRO HD3 . . 3.650 2.367 2.259 2.470     .  0  0 "[    .    1    .    2]" 1 
        35 1 21 PHE QD  1 26 CYS H   . . 5.180 4.699 3.662 5.361 0.181  3  0 "[    .    1    .    2]" 1 
        36 1 21 PHE H   1 21 PHE QD  . . 4.850 2.520 1.948 3.478     .  0  0 "[    .    1    .    2]" 1 
        37 1 15 HIS H   1 16 MET H   . . 5.030 2.684 1.940 3.458     .  0  0 "[    .    1    .    2]" 1 
        38 1  2 LYS H   1  2 LYS QG  . . 4.830 3.412 2.165 4.269     .  0  0 "[    .    1    .    2]" 1 
        39 1  2 LYS H   1  2 LYS QB  . . 3.690 2.636 2.037 3.372     .  0  0 "[    .    1    .    2]" 1 
        40 1 12 HIS H   1 25 CYS HB3 . . 5.010 3.568 3.157 3.909     .  0  0 "[    .    1    .    2]" 1 
        41 1 12 HIS H   1 25 CYS HB2 . . 5.010 4.931 4.529 5.186 0.176 15  0 "[    .    1    .    2]" 1 
        42 1 11 DAL HA  1 12 HIS H   . . 3.560 2.283 2.135 2.495     .  0  0 "[    .    1    .    2]" 1 
        43 1 20 GLN HA  1 21 PHE H   . . 3.410 2.250 2.139 2.485     .  0  0 "[    .    1    .    2]" 1 
        44 1 14 CYS HA  1 15 HIS H   . . 3.420 2.264 2.140 2.650     .  0  0 "[    .    1    .    2]" 1 
        45 1  3 LYS H   1  3 LYS HA  . . 2.760 2.671 2.274 2.799 0.039  4  0 "[    .    1    .    2]" 1 
        46 1  3 LYS H   1  3 LYS QB  . . 3.090 2.488 2.041 3.037     .  0  0 "[    .    1    .    2]" 1 
        47 1  3 LYS H   1  3 LYS QG  . . 3.980 3.342 2.353 3.997 0.017  5  0 "[    .    1    .    2]" 1 
        48 1 20 GLN QG  1 21 PHE H   . . 4.630 2.915 2.084 3.440     .  0  0 "[    .    1    .    2]" 1 
        49 1 11 DAL HB1 1 25 CYS H   . . 3.860 4.356 3.882 4.769 0.909 20 10 "[ *  -   ******.  * +]" 1 
        50 1  6 VAL HB  1  7 ILE H   . . 4.280 1.987 1.747 2.384     .  0  0 "[    .    1    .    2]" 1 
        51 1  7 ILE H   1  7 ILE QG  . . 3.900 3.023 2.134 3.524     .  0  0 "[    .    1    .    2]" 1 
        52 1  6 VAL MG1 1  7 ILE H   . . 4.520 2.392 1.903 3.009     .  0  0 "[    .    1    .    2]" 1 
        53 1  6 VAL MG2 1  7 ILE H   . . 4.520 3.608 3.461 3.779     .  0  0 "[    .    1    .    2]" 1 
        54 1  6 VAL HA  1  7 ILE H   . . 3.450 3.333 2.693 3.561 0.111  3  0 "[    .    1    .    2]" 1 
        55 1 10 VAL H   1 10 VAL HB  . . 3.690 3.290 2.588 3.862 0.172 14  0 "[    .    1    .    2]" 1 
        56 1 10 VAL H   1 10 VAL MG1 . . 4.500 2.925 1.897 3.876     .  0  0 "[    .    1    .    2]" 1 
        57 1 10 VAL H   1 10 VAL MG2 . . 4.500 2.678 1.891 3.892     .  0  0 "[    .    1    .    2]" 1 
        58 1 18 DAL H   1 18 DAL HB1 . . 3.520 3.615 2.853 3.989 0.469 13  0 "[    .    1    .    2]" 1 
        59 1 17 ASN HB2 1 18 DAL H   . . 4.610 3.109 2.023 4.642 0.032 13  0 "[    .    1    .    2]" 1 
        60 1 20 GLN H   1 20 GLN QG  . . 4.810 4.130 3.873 4.274     .  0  0 "[    .    1    .    2]" 1 
        61 1 12 HIS HA  1 12 HIS HD2 . . 4.360 3.796 2.539 4.759 0.399 18  0 "[    .    1    .    2]" 1 
        62 1  6 VAL MG1 1 21 PHE QD  . . 4.620 4.019 2.320 4.775 0.155 15  0 "[    .    1    .    2]" 1 
        63 1  6 VAL MG2 1 21 PHE QE  . . 4.350 3.416 2.998 3.866     .  0  0 "[    .    1    .    2]" 1 
        64 1  6 VAL MG1 1 21 PHE QE  . . 4.350 3.417 1.960 4.034     .  0  0 "[    .    1    .    2]" 1 
        65 1 10 VAL MG1 1 21 PHE QE  . . 4.180 3.716 1.895 4.405 0.225 16  0 "[    .    1    .    2]" 1 
        66 1 21 PHE HB2 1 25 CYS H   . . 5.500 5.548 4.864 5.800 0.300 10  0 "[    .    1    .    2]" 1 
        67 1 19 PHE H   1 20 GLN H   . . 4.160 2.161 1.838 2.607     .  0  0 "[    .    1    .    2]" 1 
        68 1 25 CYS H   1 26 CYS H   . . 4.640 4.515 4.316 4.616     .  0  0 "[    .    1    .    2]" 1 
        69 1 18 DAL H   1 19 PHE H   . . 4.300 2.916 2.489 3.887     .  0  0 "[    .    1    .    2]" 1 
        70 1 17 ASN H   1 18 DAL H   . . 5.500 3.273 1.929 4.618     .  0  0 "[    .    1    .    2]" 1 
        71 1 10 VAL HA  1 11 DAL H   . . 3.280 3.357 2.211 3.512 0.232 16  0 "[    .    1    .    2]" 1 
        72 1 17 ASN HB3 1 18 DAL H   . . 4.610 2.610 1.942 4.336     .  0  0 "[    .    1    .    2]" 1 
        73 1 18 DAL HB1 1 19 PHE QD  . . 4.120 5.081 4.533 5.363 1.243 14 19 "[* ******-****+******]" 1 
        74 1 11 DAL H   1 14 CYS QB  . . 4.260 4.043 2.511 4.384 0.124 15  0 "[    .    1    .    2]" 1 
        75 1 10 VAL HB  1 11 DAL H   . . 4.120 3.634 1.822 4.245 0.125 10  0 "[    .    1    .    2]" 1 
        76 1  6 VAL H   1  6 VAL MG1 . . 4.160 3.815 3.758 3.948     .  0  0 "[    .    1    .    2]" 1 
        77 1  6 VAL H   1  6 VAL MG2 . . 4.160 2.285 1.892 3.122     .  0  0 "[    .    1    .    2]" 1 
        78 1  6 VAL H   1  6 VAL HB  . . 3.130 2.736 2.447 3.152 0.022  8  0 "[    .    1    .    2]" 1 
        79 1  4 SER QB  1  6 VAL H   . . 3.890 3.481 2.255 3.890 0.000 10  0 "[    .    1    .    2]" 1 
        80 1 26 CYS H   1 26 CYS HB3 . . 3.740 2.820 2.357 3.493     .  0  0 "[    .    1    .    2]" 1 
        81 1  5 GLY H   1  6 VAL H   . . 5.120 2.550 2.107 3.182     .  0  0 "[    .    1    .    2]" 1 
        82 1 21 PHE QD  1 26 CYS HA  . . 4.690 3.738 3.084 4.938 0.248 17  0 "[    .    1    .    2]" 1 
        83 1 19 PHE HB2 1 20 GLN H   . . 5.500 3.395 2.268 4.522     .  0  0 "[    .    1    .    2]" 1 
        84 1 19 PHE HB3 1 20 GLN H   . . 5.500 3.795 2.966 4.591     .  0  0 "[    .    1    .    2]" 1 
        85 1  8 PRO HA  1 21 PHE HZ  . . 5.500 3.420 2.725 4.372     .  0  0 "[    .    1    .    2]" 1 
        86 1 18 DAL HB1 1 21 PHE QE  . . 4.040 3.106 1.972 4.120 0.080 16  0 "[    .    1    .    2]" 1 
        87 1 18 DAL HB1 1 20 GLN H   . . 4.650 4.071 2.594 4.718 0.068  3  0 "[    .    1    .    2]" 1 
        88 1 10 VAL H   1 26 CYS HB2 . . 5.500 3.767 3.219 5.805 0.305 17  0 "[    .    1    .    2]" 1 
        89 1 10 VAL H   1 26 CYS HB3 . . 5.500 3.973 2.762 5.168     .  0  0 "[    .    1    .    2]" 1 
        90 1 18 DAL HB1 1 19 PHE H   . . 5.500 3.328 2.431 3.630     .  0  0 "[    .    1    .    2]" 1 
        91 1 21 PHE HB3 1 25 CYS H   . . 5.500 3.931 3.157 4.396     .  0  0 "[    .    1    .    2]" 1 
        92 1 14 CYS H   1 14 CYS QB  . . 3.320 2.667 2.146 3.219     .  0  0 "[    .    1    .    2]" 1 
        93 1  6 VAL H   1  6 VAL QG  . . 3.510 2.258 1.886 3.005     .  0  0 "[    .    1    .    2]" 1 
        94 1  6 VAL QG  1  7 ILE H   . . 3.960 2.345 1.897 2.845     .  0  0 "[    .    1    .    2]" 1 
        95 1  6 VAL QG  1 21 PHE QD  . . 4.030 3.038 2.228 3.576     .  0  0 "[    .    1    .    2]" 1 
        96 1  6 VAL QG  1 21 PHE QE  . . 3.430 3.008 1.942 3.451 0.021 16  0 "[    .    1    .    2]" 1 
        97 1  7 ILE H   1  8 PRO QB  . . 5.340 5.582 5.403 5.847 0.507 11  2 "[    .-   1+   .    2]" 1 
        98 1  7 ILE HA  1  8 PRO QB  . . 4.790 4.570 4.534 4.609     .  0  0 "[    .    1    .    2]" 1 
        99 1  7 ILE HA  1  8 PRO QD  . . 3.150 1.871 1.850 1.936     .  0  0 "[    .    1    .    2]" 1 
       100 1  7 ILE HB  1  8 PRO QD  . . 5.350 4.108 3.580 4.269     .  0  0 "[    .    1    .    2]" 1 
       101 1  7 ILE MG  1  8 PRO QD  . . 3.160 2.405 1.900 2.807     .  0  0 "[    .    1    .    2]" 1 
       102 1  8 PRO QB  1 21 PHE QE  . . 5.340 4.702 3.470 5.385 0.045 14  0 "[    .    1    .    2]" 1 
       103 1  8 PRO QB  1 21 PHE HZ  . . 5.110 4.238 2.607 4.827     .  0  0 "[    .    1    .    2]" 1 
       104 1  8 PRO QD  1 21 PHE QE  . . 5.350 4.501 3.345 4.964     .  0  0 "[    .    1    .    2]" 1 
       105 1  8 PRO QD  1 21 PHE HZ  . . 5.020 3.712 2.043 4.175     .  0  0 "[    .    1    .    2]" 1 
       106 1 10 VAL H   1 10 VAL QG  . . 3.710 2.181 1.881 2.971     .  0  0 "[    .    1    .    2]" 1 
       107 1 10 VAL QG  1 11 DAL H   . . 3.900 2.618 1.895 3.722     .  0  0 "[    .    1    .    2]" 1 
       108 1 10 VAL QG  1 21 PHE QE  . . 3.560 2.767 1.892 3.633 0.073 16  0 "[    .    1    .    2]" 1 
       109 1 11 DAL H   1 25 CYS QB  . . 5.310 3.486 3.110 4.305     .  0  0 "[    .    1    .    2]" 1 
       110 1 11 DAL HB1 1 25 CYS QB  . . 5.250 2.739 2.093 3.301     .  0  0 "[    .    1    .    2]" 1 
       111 1 11 DAL HA  1 25 CYS QB  . . 2.410 1.985 1.883 2.276     .  0  0 "[    .    1    .    2]" 1 
       112 1 12 HIS H   1 25 CYS QB  . . 4.190 3.488 3.101 3.782     .  0  0 "[    .    1    .    2]" 1 
       113 1 16 MET H   1 17 ASN QB  . . 5.340 4.236 3.344 5.413 0.073  2  0 "[    .    1    .    2]" 1 
       114 1 17 ASN QB  1 18 DAL H   . . 3.980 2.405 1.911 3.983 0.003 13  0 "[    .    1    .    2]" 1 
       115 1 18 DAL HB1 1 26 CYS QB  . . 5.340 3.072 1.986 4.154     .  0  0 "[    .    1    .    2]" 1 
       116 1 21 PHE H   1 21 PHE QB  . . 2.420 2.476 2.211 2.606 0.186 18  0 "[    .    1    .    2]" 1 
       117 1 21 PHE QD  1 26 CYS QB  . . 5.340 4.136 2.766 4.861     .  0  0 "[    .    1    .    2]" 1 
       118 1 21 PHE QE  1 26 CYS QB  . . 3.510 3.153 2.272 3.618 0.108 16  0 "[    .    1    .    2]" 1 
       119 1 22 VAL HA  1 22 VAL QG  . . 2.850 2.169 2.039 2.332     .  0  0 "[    .    1    .    2]" 1 
       120 1 22 VAL QG  1 23 PHE H   . . 5.030 2.866 1.947 3.723     .  0  0 "[    .    1    .    2]" 1 
       121 1 23 PHE HA  1 23 PHE QB  . . 2.320 2.360 2.169 2.467 0.147  3  0 "[    .    1    .    2]" 1 
       122 1 25 CYS H   1 25 CYS QB  . . 3.490 2.591 2.316 2.958     .  0  0 "[    .    1    .    2]" 1 
       123 1 25 CYS QB  1 26 CYS H   . . 3.200 2.273 1.922 3.199     .  0  0 "[    .    1    .    2]" 1 
       124 1 26 CYS H   1 26 CYS QB  . . 3.280 2.503 2.262 2.986     .  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              2
    _Distance_constraint_stats_list.Viol_count                    18
    _Distance_constraint_stats_list.Viol_total                    76.232
    _Distance_constraint_stats_list.Viol_max                      0.455
    _Distance_constraint_stats_list.Viol_rms                      0.1392
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0953
    _Distance_constraint_stats_list.Viol_average_violations_only  0.2118
    _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 11 DAL 3.726 0.455 19 0 "[    .    1    .    2]" 
       1 18 DAL 0.086 0.060 17 0 "[    .    1    .    2]" 
       1 25 CYS 3.726 0.455 19 0 "[    .    1    .    2]" 
       1 26 CYS 0.086 0.060 17 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 11 DAL CB 1 25 CYS SG . . 2.000 2.175 1.913 2.455 0.455 19 0 "[    .    1    .    2]" 2 
       2 1 18 DAL CB 1 26 CYS SG . . 2.000 1.904 1.825 2.060 0.060 17 0 "[    .    1    .    2]" 2 
    stop_

save_



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