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
382119 1jd8 5137 cing 4-filtered-FRED Wattos check violation distance


data_1jd8


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              36
    _Distance_constraint_stats_list.Viol_count                    222
    _Distance_constraint_stats_list.Viol_total                    1198.395
    _Distance_constraint_stats_list.Viol_max                      0.801
    _Distance_constraint_stats_list.Viol_rms                      0.1972
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0832
    _Distance_constraint_stats_list.Viol_average_violations_only  0.2699
    _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 ILE  1.800 0.177 11  0 "[    .    1    .    2]" 
       1  3 TRP  8.507 0.605 18  3 "[    .    1    . -+ *]" 
       1  4 GLY  6.708 0.605 18  3 "[    .    1    . -+ *]" 
       1  6 SER  2.516 0.172 18  0 "[    .    1    .    2]" 
       1  7 GLY 11.214 0.598  1 19 "[+********* ****-****]" 
       1  8 LYS 28.091 0.768  5 20  [****+**********-****]  
       1  9 LEU 28.515 0.768  5 20  [****+******-********]  
       1 10 ILE 18.755 0.785 11 20  [**********+-********]  
       1 11 ASP  4.049 0.383  8  0 "[    .    1    .    2]" 
       1 12 THR  6.300 0.785 11  3 "[    .    1+ - .*   2]" 
       1 13 THR  1.693 0.801 19  1 "[    .    1    .   +2]" 
       1 14 ALA  1.693 0.801 19  1 "[    .    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  2 ILE H   1  3 TRP H   . 3.800 5.500 4.538 4.004 4.714     .  0  0 "[    .    1    .    2]" 1 
        2 1  2 ILE HA  1  3 TRP H   .     . 2.800 2.127 2.072 2.248     .  0  0 "[    .    1    .    2]" 1 
        3 1  2 ILE HA  1  3 TRP HD1 . 3.800 5.500 4.187 3.732 5.573 0.073  8  0 "[    .    1    .    2]" 1 
        4 1  2 ILE HB  1  3 TRP H   . 2.800 3.800 3.422 2.760 3.935 0.135 16  0 "[    .    1    .    2]" 1 
        5 1  2 ILE MD  1  3 TRP H   . 3.800 5.500 4.200 3.623 4.575 0.177 11  0 "[    .    1    .    2]" 1 
        6 1  3 TRP H   1  4 GLY H   . 3.800 5.500 4.430 4.100 4.613     .  0  0 "[    .    1    .    2]" 1 
        7 1  3 TRP HA  1  4 GLY H   .     . 2.800 2.203 1.995 2.636     .  0  0 "[    .    1    .    2]" 1 
        8 1  3 TRP HA  1  4 GLY QA  . 3.800 5.500 3.991 3.924 4.073     .  0  0 "[    .    1    .    2]" 1 
        9 1  3 TRP QB  1  4 GLY H   . 2.800 3.800 2.737 2.195 3.430 0.605 18  3 "[    .    1    . -+ *]" 1 
       10 1  3 TRP HD1 1  4 GLY H   . 3.800 5.500 5.351 4.280 5.651 0.151 13  0 "[    .    1    .    2]" 1 
       11 1  4 GLY QA  1  6 SER H   . 3.800 5.500 4.921 4.660 5.004     .  0  0 "[    .    1    .    2]" 1 
       12 1  6 SER H   1  7 GLY H   . 3.800 4.800 3.947 3.764 4.181 0.036 20  0 "[    .    1    .    2]" 1 
       13 1  6 SER H   1  8 LYS H   . 3.800 5.500 5.620 5.566 5.672 0.172 18  0 "[    .    1    .    2]" 1 
       14 1  6 SER QB  1  7 GLY H   . 2.800 4.000 3.501 3.133 3.701     .  0  0 "[    .    1    .    2]" 1 
       15 1  7 GLY H   1  8 LYS H   . 2.800 4.000 3.262 2.994 3.589     .  0  0 "[    .    1    .    2]" 1 
       16 1  7 GLY QA  1  8 LYS H   . 2.800 3.800 2.245 2.202 2.307 0.598  1 19 "[+********* ****-****]" 1 
       17 1  8 LYS H   1  9 LEU H   . 2.800 3.800 3.247 3.064 3.491     .  0  0 "[    .    1    .    2]" 1 
       18 1  8 LYS HA  1  9 LEU H   . 2.800 3.800 3.561 3.527 3.601     .  0  0 "[    .    1    .    2]" 1 
       19 1  8 LYS HA  1 10 ILE H   . 3.800 5.500 5.161 4.911 5.445     .  0  0 "[    .    1    .    2]" 1 
       20 1  8 LYS QB  1  9 LEU H   . 2.800 3.800 2.071 2.032 2.120 0.768  5 20  [**-*+***************]  1 
       21 1  9 LEU H   1 10 ILE H   .     . 2.800 2.572 2.489 2.676     .  0  0 "[    .    1    .    2]" 1 
       22 1  9 LEU QB  1 10 ILE H   . 3.800 5.500 3.121 3.048 3.253 0.752 15 20  [***********-**+*****]  1 
       23 1  9 LEU HG  1 10 ILE H   . 3.800 5.500 4.673 4.079 5.619 0.119  5  0 "[    .    1    .    2]" 1 
       24 1 10 ILE H   1 11 ASP H   . 3.800 4.800 4.486 4.279 4.567     .  0  0 "[    .    1    .    2]" 1 
       25 1 10 ILE HA  1 11 ASP H   .     . 2.800 2.147 1.999 2.235     .  0  0 "[    .    1    .    2]" 1 
       26 1 10 ILE HB  1 11 ASP H   . 2.800 3.800 2.944 2.762 3.996 0.196 19  0 "[    .    1    .    2]" 1 
       27 1 10 ILE MD  1 11 ASP H   . 3.800 5.500 4.197 3.434 4.544 0.366 20  0 "[    .    1    .    2]" 1 
       28 1 10 ILE MD  1 12 THR H   . 3.800 5.500 3.814 3.015 4.540 0.785 11  3 "[    .    1+ - .*   2]" 1 
       29 1 10 ILE QG  1 11 ASP H   . 3.800 5.500 4.294 3.965 4.641     .  0  0 "[    .    1    .    2]" 1 
       30 1 11 ASP H   1 12 THR H   . 2.800 3.800 2.802 2.680 3.006 0.120 19  0 "[    .    1    .    2]" 1 
       31 1 11 ASP H   1 12 THR MG  . 3.800 5.500 4.266 4.141 4.387     .  0  0 "[    .    1    .    2]" 1 
       32 1 11 ASP HA  1 12 THR H   . 2.800 3.800 3.613 3.562 3.636     .  0  0 "[    .    1    .    2]" 1 
       33 1 11 ASP QB  1 12 THR H   . 2.800 3.800 2.772 2.417 3.258 0.383  8  0 "[    .    1    .    2]" 1 
       34 1 12 THR HA  1 13 THR H   .     . 2.800 2.114 2.051 2.220     .  0  0 "[    .    1    .    2]" 1 
       35 1 13 THR H   1 14 ALA H   . 2.800 3.800 3.476 2.736 3.909 0.109  3  0 "[    .    1    .    2]" 1 
       36 1 13 THR MG  1 14 ALA H   . 3.800 5.500 4.070 2.999 4.352 0.801 19  1 "[    .    1    .   +2]" 1 
    stop_

save_



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