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
381718 1j7o cing 4-filtered-FRED Wattos check violation distance


data_1j7o


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              58
    _Distance_constraint_stats_list.Viol_count                    35
    _Distance_constraint_stats_list.Viol_total                    7.343
    _Distance_constraint_stats_list.Viol_max                      0.136
    _Distance_constraint_stats_list.Viol_rms                      0.0341
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0141
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0699
    _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  6 GLU 0.000 0.000 . 0 "[   ]" 
       1  7 GLU 0.000 0.000 . 0 "[   ]" 
       1  8 GLN 0.000 0.000 . 0 "[   ]" 
       1  9 ILE 0.516 0.136 1 0 "[   ]" 
       1 10 ALA 0.024 0.015 3 0 "[   ]" 
       1 11 GLU 0.000 0.000 . 0 "[   ]" 
       1 12 PHE 0.365 0.115 2 0 "[   ]" 
       1 13 LYS 0.516 0.136 1 0 "[   ]" 
       1 14 GLU 0.024 0.015 3 0 "[   ]" 
       1 15 ALA 0.000 0.000 . 0 "[   ]" 
       1 16 PHE 0.365 0.115 2 0 "[   ]" 
       1 17 SER 0.000 0.000 . 0 "[   ]" 
       1 18 LEU 0.000 0.000 . 0 "[   ]" 
       1 27 ILE 0.378 0.135 2 0 "[   ]" 
       1 29 THR 0.107 0.099 3 0 "[   ]" 
       1 30 LYS 0.000 0.000 . 0 "[   ]" 
       1 31 GLU 0.000 0.000 . 0 "[   ]" 
       1 32 LEU 0.000 0.000 . 0 "[   ]" 
       1 33 GLY 0.269 0.136 2 0 "[   ]" 
       1 34 THR 0.000 0.000 . 0 "[   ]" 
       1 35 VAL 0.000 0.000 . 0 "[   ]" 
       1 36 MET 0.000 0.000 . 0 "[   ]" 
       1 37 ARG 0.162 0.136 2 0 "[   ]" 
       1 38 SER 0.000 0.000 . 0 "[   ]" 
       1 45 GLU 0.000 0.000 . 0 "[   ]" 
       1 46 ALA 0.000 0.000 . 0 "[   ]" 
       1 47 GLU 0.271 0.113 1 0 "[   ]" 
       1 48 LEU 0.000 0.000 . 0 "[   ]" 
       1 49 GLN 0.398 0.105 2 0 "[   ]" 
       1 50 ASP 0.015 0.012 2 0 "[   ]" 
       1 51 MET 0.271 0.113 1 0 "[   ]" 
       1 52 ILE 0.000 0.000 . 0 "[   ]" 
       1 53 ASN 0.398 0.105 2 0 "[   ]" 
       1 54 GLU 0.015 0.012 2 0 "[   ]" 
       1 63 ILE 0.378 0.135 2 0 "[   ]" 
       1 65 PHE 0.093 0.093 2 0 "[   ]" 
       1 66 PRO 0.000 0.000 . 0 "[   ]" 
       1 67 GLU 0.000 0.000 . 0 "[   ]" 
       1 68 PHE 0.119 0.071 3 0 "[   ]" 
       1 69 LEU 0.093 0.093 2 0 "[   ]" 
       1 70 THR 0.000 0.000 . 0 "[   ]" 
       1 71 MET 0.000 0.000 . 0 "[   ]" 
       1 72 MET 0.119 0.071 3 0 "[   ]" 
       1 73 ALA 0.000 0.000 . 0 "[   ]" 
       1 74 ARG 0.000 0.000 . 0 "[   ]" 
    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 GLU O 1 10 ALA H 2.000     . 2.200 2.097 2.068 2.119     . 0 0 "[   ]" 1 
        2 1  6 GLU O 1 10 ALA N 3.000 2.800 3.200 3.032 3.015 3.044     . 0 0 "[   ]" 1 
        3 1  7 GLU O 1 11 GLU H 2.000     . 2.200 1.961 1.918 2.005     . 0 0 "[   ]" 1 
        4 1  7 GLU O 1 11 GLU N 3.000 2.800 3.200 2.915 2.872 2.949     . 0 0 "[   ]" 1 
        5 1  8 GLN O 1 12 PHE H 2.000     . 2.200 2.147 2.130 2.169     . 0 0 "[   ]" 1 
        6 1  8 GLN O 1 12 PHE N 3.000 2.800 3.200 3.102 3.082 3.120     . 0 0 "[   ]" 1 
        7 1  9 ILE O 1 13 LYS H 2.000     . 2.200 1.751 1.730 1.765 0.070 3 0 "[   ]" 1 
        8 1  9 ILE O 1 13 LYS N 3.000 2.800 3.200 2.678 2.664 2.698 0.136 1 0 "[   ]" 1 
        9 1 10 ALA O 1 14 GLU H 2.000     . 2.200 1.863 1.822 1.916     . 0 0 "[   ]" 1 
       10 1 10 ALA O 1 14 GLU N 3.000 2.800 3.200 2.813 2.785 2.862 0.015 3 0 "[   ]" 1 
       11 1 11 GLU O 1 15 ALA H 2.000     . 2.200 2.118 2.114 2.122     . 0 0 "[   ]" 1 
       12 1 11 GLU O 1 15 ALA N 3.000 2.800 3.200 3.033 3.023 3.040     . 0 0 "[   ]" 1 
       13 1 12 PHE O 1 16 PHE H 2.000     . 2.200 1.796 1.771 1.818 0.029 2 0 "[   ]" 1 
       14 1 12 PHE O 1 16 PHE N 3.000 2.800 3.200 2.688 2.685 2.693 0.115 2 0 "[   ]" 1 
       15 1 13 LYS O 1 17 SER H 2.000     . 2.200 2.081 2.063 2.104     . 0 0 "[   ]" 1 
       16 1 13 LYS O 1 17 SER N 3.000 2.800 3.200 3.032 3.014 3.052     . 0 0 "[   ]" 1 
       17 1 14 GLU O 1 18 LEU H 2.000     . 2.200 2.155 2.120 2.195     . 0 0 "[   ]" 1 
       18 1 14 GLU O 1 18 LEU N 3.000 2.800 3.200 3.091 3.068 3.114     . 0 0 "[   ]" 1 
       19 1 27 ILE H 1 63 ILE O 2.000     . 2.200 1.882 1.697 2.149 0.103 2 0 "[   ]" 1 
       20 1 27 ILE N 1 63 ILE O 3.000 2.800 3.200 2.762 2.665 2.932 0.135 2 0 "[   ]" 1 
       21 1 27 ILE O 1 63 ILE H 2.000     . 2.200 2.181 2.140 2.230 0.030 3 0 "[   ]" 1 
       22 1 27 ILE O 1 63 ILE N 3.000 2.800 3.200 3.122 3.069 3.188     . 0 0 "[   ]" 1 
       23 1 29 THR O 1 33 GLY H 2.000     . 2.200 1.908 1.792 2.008 0.008 3 0 "[   ]" 1 
       24 1 29 THR O 1 33 GLY N 3.000 2.800 3.200 2.818 2.701 2.926 0.099 3 0 "[   ]" 1 
       25 1 30 LYS O 1 34 THR H 2.000     . 2.200 2.154 2.146 2.160     . 0 0 "[   ]" 1 
       26 1 30 LYS O 1 34 THR N 3.000 2.800 3.200 3.091 3.080 3.100     . 0 0 "[   ]" 1 
       27 1 31 GLU O 1 35 VAL H 2.000     . 2.200 2.142 2.136 2.152     . 0 0 "[   ]" 1 
       28 1 31 GLU O 1 35 VAL N 3.000 2.800 3.200 3.114 3.111 3.116     . 0 0 "[   ]" 1 
       29 1 32 LEU O 1 36 MET H 2.000     . 2.200 2.003 1.979 2.034     . 0 0 "[   ]" 1 
       30 1 32 LEU O 1 36 MET N 3.000 2.800 3.200 2.919 2.857 2.956     . 0 0 "[   ]" 1 
       31 1 33 GLY O 1 37 ARG H 2.000     . 2.200 1.893 1.774 1.958 0.026 2 0 "[   ]" 1 
       32 1 33 GLY O 1 37 ARG N 3.000 2.800 3.200 2.780 2.664 2.848 0.136 2 0 "[   ]" 1 
       33 1 34 THR O 1 38 SER H 2.000     . 2.200 2.147 2.137 2.156     . 0 0 "[   ]" 1 
       34 1 34 THR O 1 38 SER N 3.000 2.800 3.200 2.978 2.975 2.981     . 0 0 "[   ]" 1 
       35 1 45 GLU O 1 49 GLN H 2.000     . 2.200 2.024 2.010 2.037     . 0 0 "[   ]" 1 
       36 1 45 GLU O 1 49 GLN N 3.000 2.800 3.200 2.978 2.968 2.988     . 0 0 "[   ]" 1 
       37 1 46 ALA O 1 50 ASP H 2.000     . 2.200 2.097 2.080 2.112     . 0 0 "[   ]" 1 
       38 1 46 ALA O 1 50 ASP N 3.000 2.800 3.200 3.046 3.035 3.060     . 0 0 "[   ]" 1 
       39 1 47 GLU O 1 51 MET H 2.000     . 2.200 1.815 1.734 1.939 0.066 1 0 "[   ]" 1 
       40 1 47 GLU O 1 51 MET N 3.000 2.800 3.200 2.772 2.687 2.892 0.113 1 0 "[   ]" 1 
       41 1 48 LEU O 1 52 ILE H 2.000     . 2.200 1.953 1.905 2.010     . 0 0 "[   ]" 1 
       42 1 48 LEU O 1 52 ILE N 3.000 2.800 3.200 2.880 2.838 2.948     . 0 0 "[   ]" 1 
       43 1 49 GLN O 1 53 ASN H 2.000     . 2.200 1.766 1.725 1.823 0.075 2 0 "[   ]" 1 
       44 1 49 GLN O 1 53 ASN N 3.000 2.800 3.200 2.709 2.695 2.734 0.105 2 0 "[   ]" 1 
       45 1 50 ASP O 1 54 GLU H 2.000     . 2.200 1.877 1.851 1.911     . 0 0 "[   ]" 1 
       46 1 50 ASP O 1 54 GLU N 3.000 2.800 3.200 2.820 2.788 2.874 0.012 2 0 "[   ]" 1 
       47 1 65 PHE O 1 69 LEU H 2.000     . 2.200 1.911 1.823 2.011     . 0 0 "[   ]" 1 
       48 1 65 PHE O 1 69 LEU N 3.000 2.800 3.200 2.808 2.707 2.918 0.093 2 0 "[   ]" 1 
       49 1 66 PRO O 1 70 THR H 2.000     . 2.200 2.148 2.138 2.161     . 0 0 "[   ]" 1 
       50 1 66 PRO O 1 70 THR N 3.000 2.800 3.200 3.114 3.100 3.121     . 0 0 "[   ]" 1 
       51 1 67 GLU O 1 71 MET H 2.000     . 2.200 2.057 2.006 2.113     . 0 0 "[   ]" 1 
       52 1 67 GLU O 1 71 MET N 3.000 2.800 3.200 3.034 2.982 3.092     . 0 0 "[   ]" 1 
       53 1 68 PHE O 1 72 MET H 2.000     . 2.200 1.893 1.752 1.991 0.048 3 0 "[   ]" 1 
       54 1 68 PHE O 1 72 MET N 3.000 2.800 3.200 2.870 2.729 2.967 0.071 3 0 "[   ]" 1 
       55 1 69 LEU O 1 73 ALA H 2.000     . 2.200 2.063 1.941 2.126     . 0 0 "[   ]" 1 
       56 1 69 LEU O 1 73 ALA N 3.000 2.800 3.200 2.984 2.876 3.040     . 0 0 "[   ]" 1 
       57 1 70 THR O 1 74 ARG H 2.000     . 2.200 2.145 2.137 2.156     . 0 0 "[   ]" 1 
       58 1 70 THR O 1 74 ARG N 3.000 2.800 3.200 3.009 2.998 3.022     . 0 0 "[   ]" 1 
    stop_

save_



Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Sunday, June 16, 2024 6:03:09 AM GMT (wattos1)