NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage program type subtype subsubtype
469797 1aj1 cing 4-filtered-FRED Wattos check violation distance


data_1aj1


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              99
    _Distance_constraint_stats_list.Viol_count                    703
    _Distance_constraint_stats_list.Viol_total                    1950.722
    _Distance_constraint_stats_list.Viol_max                      1.172
    _Distance_constraint_stats_list.Viol_rms                      0.1752
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0876
    _Distance_constraint_stats_list.Viol_average_violations_only  0.1850
    _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 DAL  4.785 0.345 11  0 "[    .    1    .]" 
       1  2 SER  9.297 0.391  9  0 "[    .    1    .]" 
       1  3 GLY 11.526 0.660  5 15  [-***+**********]  
       1  4 TRP 14.334 0.660  5 15  [-***+**********]  
       1  5 VAL 13.834 0.391  9  0 "[    .    1    .]" 
       1  6 CYS 31.763 0.878 11 13 "[****.** **+**-*]" 
       1  7 ABA 12.310 0.878 11 15  [****-*****+****]  
       1  8 LEU  8.590 0.900  6  7 "[* - *+  *1 * *.]" 
       1  9 ABA  1.439 0.900  6  1 "[    .+   1    .]" 
       1 10 ILE  8.099 0.614 14  5 "[ -* **   1   +.]" 
       1 11 GLU  9.461 0.218  9  0 "[    .    1    .]" 
       1 12 CYS 29.531 1.172  3 15  [**+*-**********]  
       1 13 GLY  3.954 0.192 13  0 "[    .    1    .]" 
       1 14 ABA  0.000 0.000  .  0 "[    .    1    .]" 
       1 15 VAL  1.729 0.105 13  0 "[    .    1    .]" 
       1 16 ILE 25.993 1.172  3 15  [**+*******-****]  
       1 17 CYS 16.548 0.378 15  0 "[    .    1    .]" 
       1 18 ALA 10.484 0.378 15  0 "[    .    1    .]" 
       1 19 CYS  7.586 0.250 15  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 DAL HA  1  6 CYS HA  5.000 3.079 5.000 4.452 4.372 4.590     .  0  0 "[    .    1    .]" 1 
        2 1  1 DAL HA  1  6 CYS QB  4.043 2.652 4.343 2.336 2.307 2.385 0.345 11  0 "[    .    1    .]" 1 
        3 1  1 DAL HB1 1  2 SER H   3.114 2.618 4.014 3.304 3.271 3.407     .  0  0 "[    .    1    .]" 1 
        4 1  1 DAL HB1 1  6 CYS HA  3.411 2.622 3.911 3.810 3.736 3.950 0.039  3  0 "[    .    1    .]" 1 
        5 1  1 DAL HB1 1  6 CYS QB  5.000 3.100 5.000 3.670 3.621 3.693     .  0  0 "[    .    1    .]" 1 
        6 1  2 SER H   1  3 GLY H   3.246 2.833 3.246 3.350 3.313 3.361 0.115 11  0 "[    .    1    .]" 1 
        7 1  2 SER H   1  5 VAL H   3.433 3.306 3.433 3.192 3.181 3.221 0.125  9  0 "[    .    1    .]" 1 
        8 1  2 SER H   1  5 VAL QG  7.286 4.453 9.686 4.130 4.062 4.213 0.391  9  0 "[    .    1    .]" 1 
        9 1  2 SER H   1  6 CYS H   3.540 2.765 3.540 3.593 3.585 3.601 0.061 15  0 "[    .    1    .]" 1 
       10 1  2 SER HA  1  3 GLY H   2.674 2.407 2.674 2.381 2.375 2.397 0.032  7  0 "[    .    1    .]" 1 
       11 1  3 GLY QA  1  4 TRP H   3.070 2.983 3.070 2.344 2.323 2.354 0.660  5 15  [-***+**********]  1 
       12 1  4 TRP H   1  4 TRP HB2 3.070 2.717 3.070 3.118 3.080 3.127 0.057  8  0 "[    .    1    .]" 1 
       13 1  4 TRP H   1  4 TRP HB3     . 3.131 4.605 4.083 4.045 4.109     .  0  0 "[    .    1    .]" 1 
       14 1  4 TRP H   1  5 VAL H   2.778 2.453 2.778 2.818 2.804 2.828 0.050  4  0 "[    .    1    .]" 1 
       15 1  4 TRP HA  1  4 TRP HB2 2.682 2.440 2.882 2.985 2.979 2.992 0.110 15  0 "[    .    1    .]" 1 
       16 1  4 TRP HA  1  4 TRP HB3 2.642 2.571 2.642 2.538 2.510 2.563 0.061  2  0 "[    .    1    .]" 1 
       17 1  4 TRP HB2 1  5 VAL H   4.211 3.487 4.211 4.302 4.290 4.322 0.111  3  0 "[    .    1    .]" 1 
       18 1  4 TRP HB2 1  5 VAL QG  4.950 2.384 7.350 5.300 5.218 5.341     .  0  0 "[    .    1    .]" 1 
       19 1  4 TRP HB2 1  6 CYS QB      .     . 5.001 4.464 4.403 4.617     .  0  0 "[    .    1    .]" 1 
       20 1  4 TRP HB3 1  5 VAL H   4.131 3.519 4.131 4.083 4.047 4.148 0.017  2  0 "[    .    1    .]" 1 
       21 1  5 VAL H   1  5 VAL HA  3.496 2.230 3.496 3.057 3.049 3.063     .  0  0 "[    .    1    .]" 1 
       22 1  5 VAL H   1  5 VAL HB  3.586 2.909 3.586 2.856 2.844 2.891 0.065  9  0 "[    .    1    .]" 1 
       23 1  5 VAL H   1  5 VAL QG  4.045     . 6.445 2.727 2.662 2.840     .  0  0 "[    .    1    .]" 1 
       24 1  5 VAL H   1  6 CYS H   3.395 2.821 3.395 2.941 2.915 2.991     .  0  0 "[    .    1    .]" 1 
       25 1  5 VAL HA  1  5 VAL HB  3.088 2.587 3.088 3.061 3.049 3.068     .  0  0 "[    .    1    .]" 1 
       26 1  5 VAL HA  1  5 VAL QG  4.553     . 6.953 2.193 2.187 2.196     .  0  0 "[    .    1    .]" 1 
       27 1  5 VAL HA  1  6 CYS H   2.468     . 3.268 3.487 3.472 3.525 0.257  3  0 "[    .    1    .]" 1 
       28 1  5 VAL HB  1  6 CYS H   2.923 2.289 3.123 2.210 2.196 2.231 0.093  7  0 "[    .    1    .]" 1 
       29 1  5 VAL HB  1  6 CYS HA  5.705 4.388 5.705 4.480 4.447 4.553     .  0  0 "[    .    1    .]" 1 
       30 1  5 VAL HB  1  6 CYS QB  4.303 4.083 4.303 4.184 4.079 4.215 0.004  3  0 "[    .    1    .]" 1 
       31 1  5 VAL QG  1  6 CYS HA  4.800 2.308 7.200 4.254 4.211 4.318     .  0  0 "[    .    1    .]" 1 
       32 1  6 CYS H   1  6 CYS HA  2.831 2.391 2.831 2.298 2.285 2.332 0.106 11  0 "[    .    1    .]" 1 
       33 1  6 CYS H   1  6 CYS QB      . 3.111 3.249 2.698 2.675 2.708 0.436  3  0 "[    .    1    .]" 1 
       34 1  6 CYS H   1 12 CYS H       .     . 5.000 5.192 5.174 5.233 0.233  3  0 "[    .    1    .]" 1 
       35 1  6 CYS HA  1  7 ABA HG1 4.108 3.045 4.808 4.617 3.059 4.882 0.074  3  0 "[    .    1    .]" 1 
       36 1  6 CYS QB  1  7 ABA HG1     . 3.938 4.022 4.669 3.360 4.900 0.878 11 13 "[****.** **+**-*]" 1 
       37 1  7 ABA HG1 1 12 CYS HA  2.895     . 3.395 3.295 2.216 3.948 0.553  8  2 "[    -  + 1    .]" 1 
       38 1  8 LEU H   1  8 LEU QB  8.655 3.400 6.000 2.964 2.808 3.171 0.592  9  6 "[* - *   +1 * *.]" 1 
       39 1  8 LEU H   1 10 ILE H   3.196 3.147 3.196 3.230 3.099 3.260 0.064  2  0 "[    .    1    .]" 1 
       40 1  8 LEU HA  1  8 LEU QB  2.635 2.026 3.135 2.252 2.125 2.430     .  0  0 "[    .    1    .]" 1 
       41 1  8 LEU HA  1  8 LEU QD  3.927 2.323 5.827 2.968 2.198 3.517 0.125 15  0 "[    .    1    .]" 1 
       42 1  8 LEU HA  1  9 ABA HG1 4.045 2.784 4.545 3.791 3.622 5.445 0.900  6  1 "[    .+   1    .]" 1 
       43 1  9 ABA HG1 1 17 CYS HA  4.022 2.717 4.522 4.480 3.387 4.610 0.088  4  0 "[    .    1    .]" 1 
       44 1  9 ABA HG1 1 17 CYS QB  5.000 3.200 5.500 4.496 4.354 4.515     .  0  0 "[    .    1    .]" 1 
       45 1 10 ILE H   1 10 ILE HA      . 2.838 4.023 3.023 2.991 3.043     .  0  0 "[    .    1    .]" 1 
       46 1 10 ILE H   1 10 ILE HB  3.151 2.752 3.151 3.077 2.971 3.187 0.036 15  0 "[    .    1    .]" 1 
       47 1 10 ILE H   1 10 ILE QG  3.983 3.072 4.483 3.439 3.046 3.978 0.026 12  0 "[    .    1    .]" 1 
       48 1 10 ILE H   1 10 ILE MG  4.516 3.175 5.316 4.133 4.104 4.161     .  0  0 "[    .    1    .]" 1 
       49 1 10 ILE H   1 11 GLU H   3.746 3.578 3.746 3.798 3.759 3.814 0.068  3  0 "[    .    1    .]" 1 
       50 1 10 ILE HA  1 10 ILE QG  4.603 3.412 4.903 3.017 2.798 3.165 0.614 14  5 "[ -* **   1   +.]" 1 
       51 1 10 ILE HB  1 11 GLU H   4.294 3.613 4.294 4.330 4.297 4.362 0.068 13  0 "[    .    1    .]" 1 
       52 1 10 ILE QG  1 11 GLU H   5.062 3.762 6.062 4.819 4.636 4.929     .  0  0 "[    .    1    .]" 1 
       53 1 10 ILE MG  1 11 GLU H   4.356 2.832 5.356 3.255 3.123 3.333     .  0  0 "[    .    1    .]" 1 
       54 1 10 ILE MG  1 17 CYS QB  4.476     . 6.876 4.903 4.804 4.956     .  0  0 "[    .    1    .]" 1 
       55 1 11 GLU H   1 11 GLU HB2 3.862 3.457 3.862 3.472 3.239 3.928 0.218  9  0 "[    .    1    .]" 1 
       56 1 11 GLU H   1 11 GLU HB3 3.295 2.893 3.295 3.292 2.951 3.471 0.176  9  0 "[    .    1    .]" 1 
       57 1 11 GLU H   1 11 GLU QG  4.117 2.800 5.117 4.268 3.657 4.673     .  0  0 "[    .    1    .]" 1 
       58 1 11 GLU H   1 12 CYS H   2.894 2.736 2.894 2.935 2.892 2.979 0.085 13  0 "[    .    1    .]" 1 
       59 1 11 GLU H   1 19 CYS HA  4.177 3.288 4.177 4.274 4.234 4.296 0.119  7  0 "[    .    1    .]" 1 
       60 1 11 GLU HA  1 11 GLU HB2 3.414 2.185 3.414 2.369 2.301 2.403     .  0  0 "[    .    1    .]" 1 
       61 1 11 GLU HA  1 11 GLU HB3 3.495 2.686 3.495 2.844 2.517 3.009 0.169 15  0 "[    .    1    .]" 1 
       62 1 11 GLU HA  1 11 GLU QG  4.030 2.741 5.030 3.134 2.627 3.440 0.114  9  0 "[    .    1    .]" 1 
       63 1 11 GLU HA  1 12 CYS H   3.039 2.525 3.039 2.463 2.406 2.505 0.119  2  0 "[    .    1    .]" 1 
       64 1 11 GLU QG  1 19 CYS HA  5.930 3.480 6.930 6.026 5.528 6.218     .  0  0 "[    .    1    .]" 1 
       65 1 12 CYS H   1 12 CYS HA  3.087 2.418 3.087 3.012 2.994 3.023     .  0  0 "[    .    1    .]" 1 
       66 1 12 CYS H   1 12 CYS QB      . 2.472 2.635 2.433 2.406 2.478 0.066 15  0 "[    .    1    .]" 1 
       67 1 12 CYS H   1 13 GLY H   2.269 2.192 2.269 2.409 2.381 2.461 0.192 13  0 "[    .    1    .]" 1 
       68 1 12 CYS HA  1 12 CYS QB  2.765 2.453 2.765 2.494 2.475 2.503     .  0  0 "[    .    1    .]" 1 
       69 1 12 CYS QB  1 13 GLY H   5.000 3.012 5.000 2.888 2.868 2.902 0.144  3  0 "[    .    1    .]" 1 
       70 1 12 CYS QB  1 16 ILE HB  3.457 3.404 4.429 3.187 3.157 3.219 0.247  1  0 "[    .    1    .]" 1 
       71 1 12 CYS QB  1 16 ILE MG      . 4.322 4.818 3.240 3.150 3.302 1.172  3 15  [**+*******-****]  1 
       72 1 13 GLY H   1 14 ABA HG1 4.557 3.569 5.057 4.125 4.056 4.179     .  0  0 "[    .    1    .]" 1 
       73 1 14 ABA HA  1 14 ABA HG1     . 2.200 4.200 3.545 3.514 3.574     .  0  0 "[    .    1    .]" 1 
       74 1 14 ABA HA  1 15 VAL H   3.068 2.602 3.068 2.968 2.877 3.016     .  0  0 "[    .    1    .]" 1 
       75 1 14 ABA HA  1 15 VAL QG  5.409 2.367 7.809 3.380 3.105 4.035     .  0  0 "[    .    1    .]" 1 
       76 1 14 ABA HG1 1 15 VAL H   5.560 3.768 6.060 5.055 5.037 5.081     .  0  0 "[    .    1    .]" 1 
       77 1 14 ABA HG1 1 19 CYS HB2 2.786 2.068 3.286 2.646 2.607 2.670     .  0  0 "[    .    1    .]" 1 
       78 1 14 ABA HG1 1 19 CYS HB3 3.275 2.470 3.775 2.667 2.564 2.794     .  0  0 "[    .    1    .]" 1 
       79 1 15 VAL H   1 15 VAL HA  3.397 2.875 3.397 3.036 3.022 3.047     .  0  0 "[    .    1    .]" 1 
       80 1 15 VAL H   1 15 VAL HB  2.979 2.591 2.979 2.990 2.931 3.084 0.105 13  0 "[    .    1    .]" 1 
       81 1 15 VAL HA  1 15 VAL HB  3.426 2.290 3.326 2.934 2.538 3.077     .  0  0 "[    .    1    .]" 1 
       82 1 15 VAL HA  1 16 ILE H   3.439 2.977 3.439 3.528 3.499 3.541 0.102 10  0 "[    .    1    .]" 1 
       83 1 16 ILE H   1 16 ILE HB  2.631 2.280 2.631 2.402 2.376 2.432     .  0  0 "[    .    1    .]" 1 
       84 1 16 ILE H   1 16 ILE QG  3.024 2.624 3.924 2.634 2.480 3.583 0.144  4  0 "[    .    1    .]" 1 
       85 1 16 ILE H   1 17 CYS H   2.879 2.783 2.879 2.920 2.898 2.930 0.051  7  0 "[    .    1    .]" 1 
       86 1 16 ILE HB  1 17 CYS H   3.035 2.620 3.035 2.602 2.590 2.613 0.030  1  0 "[    .    1    .]" 1 
       87 1 16 ILE MG  1 17 CYS H   4.570 2.798 5.570 2.891 2.805 2.948     .  0  0 "[    .    1    .]" 1 
       88 1 16 ILE MG  1 17 CYS HA  5.951 4.027 6.951 3.804 3.705 3.892 0.322 15  0 "[    .    1    .]" 1 
       89 1 17 CYS H   1 17 CYS HA  3.229 2.827 3.229 3.070 3.058 3.078     .  0  0 "[    .    1    .]" 1 
       90 1 17 CYS H   1 17 CYS QB  3.060 2.592 3.060 2.280 2.230 2.317 0.362  8  0 "[    .    1    .]" 1 
       91 1 17 CYS HA  1 18 ALA H   2.532 2.145 2.532 2.646 2.630 2.677 0.145 15  0 "[    .    1    .]" 1 
       92 1 17 CYS HA  1 18 ALA MB  5.000 3.821 6.000 4.378 4.343 4.421     .  0  0 "[    .    1    .]" 1 
       93 1 17 CYS QB  1 18 ALA H   2.737 2.414 2.737 2.054 2.036 2.068 0.378 15  0 "[    .    1    .]" 1 
       94 1 17 CYS QB  1 18 ALA MB  5.000 3.520 6.000 3.892 3.862 3.917     .  0  0 "[    .    1    .]" 1 
       95 1 18 ALA H   1 18 ALA HA      . 2.530 3.539 3.101 3.093 3.109     .  0  0 "[    .    1    .]" 1 
       96 1 18 ALA H   1 18 ALA MB  3.114     . 4.114 2.477 2.461 2.491     .  0  0 "[    .    1    .]" 1 
       97 1 18 ALA HA  1 18 ALA MB  2.965     . 3.965 2.173 2.170 2.177     .  0  0 "[    .    1    .]" 1 
       98 1 18 ALA HA  1 19 CYS HA  2.842 2.734 2.842 3.067 3.040 3.092 0.250 15  0 "[    .    1    .]" 1 
       99 1 19 CYS HA  1 19 CYS HB2 3.676 2.900 3.676 2.716 2.710 2.725 0.190 11  0 "[    .    1    .]" 1 
    stop_

save_



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