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
381765 1j7p cing 4-filtered-FRED Wattos check violation distance


data_1j7p


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              44
    _Distance_constraint_stats_list.Viol_count                    37
    _Distance_constraint_stats_list.Viol_total                    3.728
    _Distance_constraint_stats_list.Viol_max                      0.105
    _Distance_constraint_stats_list.Viol_rms                      0.0214
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0094
    _Distance_constraint_stats_list.Viol_average_violations_only  0.0336
    _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 GLU 0.100 0.076 2 0 "[   ]" 
       1  3 GLU 0.020 0.020 2 0 "[   ]" 
       1  4 ILE 0.007 0.007 1 0 "[   ]" 
       1  5 ARG 0.000 0.000 . 0 "[   ]" 
       1  6 GLU 0.100 0.076 2 0 "[   ]" 
       1  7 ALA 0.020 0.020 2 0 "[   ]" 
       1  8 PHE 0.007 0.007 1 0 "[   ]" 
       1  9 ARG 0.000 0.000 . 0 "[   ]" 
       1 10 VAL 0.000 0.000 . 0 "[   ]" 
       1 19 ILE 0.021 0.021 1 0 "[   ]" 
       1 21 ALA 0.122 0.053 2 0 "[   ]" 
       1 22 ALA 0.274 0.097 3 0 "[   ]" 
       1 23 GLU 0.060 0.030 1 0 "[   ]" 
       1 24 LEU 0.000 0.000 . 0 "[   ]" 
       1 25 ARG 0.122 0.053 2 0 "[   ]" 
       1 26 HIS 0.357 0.097 3 0 "[   ]" 
       1 27 VAL 0.060 0.030 1 0 "[   ]" 
       1 28 MET 0.000 0.000 . 0 "[   ]" 
       1 29 THR 0.000 0.000 . 0 "[   ]" 
       1 30 ASN 0.083 0.040 1 0 "[   ]" 
       1 37 ASP 0.000 0.000 . 0 "[   ]" 
       1 38 GLU 0.000 0.000 . 0 "[   ]" 
       1 39 GLU 0.274 0.105 2 0 "[   ]" 
       1 40 VAL 0.071 0.049 1 0 "[   ]" 
       1 41 ASP 0.051 0.027 3 0 "[   ]" 
       1 42 GLU 0.000 0.000 . 0 "[   ]" 
       1 43 MET 0.274 0.105 2 0 "[   ]" 
       1 44 ILE 0.071 0.049 1 0 "[   ]" 
       1 45 ARG 0.051 0.027 3 0 "[   ]" 
       1 46 GLU 0.000 0.000 . 0 "[   ]" 
       1 55 VAL 0.021 0.021 1 0 "[   ]" 
       1 58 GLU 0.161 0.041 2 0 "[   ]" 
       1 59 GLU 0.000 0.000 . 0 "[   ]" 
       1 60 PHE 0.000 0.000 . 0 "[   ]" 
       1 62 GLN 0.161 0.041 2 0 "[   ]" 
       1 63 MET 0.000 0.000 . 0 "[   ]" 
       1 64 MET 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  2 GLU O 1  6 GLU H 1.900     . 2.100 1.825 1.714 2.046     . 0 0 "[   ]" 1 
        2 1  2 GLU O 1  6 GLU N 2.900 2.700 3.100 2.771 2.624 3.013 0.076 2 0 "[   ]" 1 
        3 1  3 GLU O 1  7 ALA H 1.900     . 2.100 1.984 1.858 2.120 0.020 2 0 "[   ]" 1 
        4 1  3 GLU O 1  7 ALA N 2.900 2.700 3.100 2.924 2.818 3.067     . 0 0 "[   ]" 1 
        5 1  4 ILE O 1  8 PHE H 1.900     . 2.100 1.869 1.791 1.959     . 0 0 "[   ]" 1 
        6 1  4 ILE O 1  8 PHE N 2.900 2.700 3.100 2.783 2.693 2.869 0.007 1 0 "[   ]" 1 
        7 1  5 ARG O 1  9 ARG H 1.900     . 2.100 1.840 1.833 1.852     . 0 0 "[   ]" 1 
        8 1  5 ARG O 1  9 ARG N 2.900 2.700 3.100 2.763 2.749 2.777     . 0 0 "[   ]" 1 
        9 1  6 GLU O 1 10 VAL H 1.900     . 2.100 1.857 1.800 1.928     . 0 0 "[   ]" 1 
       10 1  6 GLU O 1 10 VAL N 2.900 2.700 3.100 2.759 2.713 2.812     . 0 0 "[   ]" 1 
       11 1 19 ILE H 1 55 VAL O 1.900     . 2.100 1.944 1.809 2.019     . 0 0 "[   ]" 1 
       12 1 19 ILE N 1 55 VAL O 2.900 2.700 3.100 2.890 2.778 2.982     . 0 0 "[   ]" 1 
       13 1 19 ILE O 1 55 VAL H 1.900     . 2.100 2.096 2.082 2.121 0.021 1 0 "[   ]" 1 
       14 1 19 ILE O 1 55 VAL N 2.900 2.700 3.100 3.028 2.964 3.060     . 0 0 "[   ]" 1 
       15 1 21 ALA O 1 25 ARG H 1.900     . 2.100 2.141 2.133 2.153 0.053 2 0 "[   ]" 1 
       16 1 21 ALA O 1 25 ARG N 2.900 2.700 3.100 3.008 2.997 3.023     . 0 0 "[   ]" 1 
       17 1 22 ALA O 1 26 HIS H 1.900     . 2.100 2.191 2.182 2.197 0.097 3 0 "[   ]" 1 
       18 1 22 ALA O 1 26 HIS N 2.900 2.700 3.100 3.043 3.029 3.068     . 0 0 "[   ]" 1 
       19 1 23 GLU O 1 27 VAL H 1.900     . 2.100 2.119 2.107 2.130 0.030 1 0 "[   ]" 1 
       20 1 23 GLU O 1 27 VAL N 2.900 2.700 3.100 3.091 3.079 3.103 0.003 1 0 "[   ]" 1 
       21 1 24 LEU O 1 28 MET H 1.900     . 2.100 1.882 1.827 1.914     . 0 0 "[   ]" 1 
       22 1 24 LEU O 1 28 MET N 2.900 2.700 3.100 2.816 2.786 2.838     . 0 0 "[   ]" 1 
       23 1 25 ARG O 1 29 THR H 1.900     . 2.100 1.923 1.900 1.947     . 0 0 "[   ]" 1 
       24 1 25 ARG O 1 29 THR N 2.900 2.700 3.100 2.795 2.780 2.802     . 0 0 "[   ]" 1 
       25 1 26 HIS O 1 30 ASN H 1.900     . 2.100 2.127 2.107 2.140 0.040 1 0 "[   ]" 1 
       26 1 26 HIS O 1 30 ASN N 2.900 2.700 3.100 3.087 3.058 3.103 0.003 1 0 "[   ]" 1 
       27 1 37 ASP O 1 41 ASP H 1.900     . 2.100 1.997 1.839 2.093     . 0 0 "[   ]" 1 
       28 1 37 ASP O 1 41 ASP N 2.900 2.700 3.100 2.890 2.800 2.944     . 0 0 "[   ]" 1 
       29 1 38 GLU O 1 42 GLU H 1.900     . 2.100 1.910 1.861 1.950     . 0 0 "[   ]" 1 
       30 1 38 GLU O 1 42 GLU N 2.900 2.700 3.100 2.841 2.803 2.871     . 0 0 "[   ]" 1 
       31 1 39 GLU O 1 43 MET H 1.900     . 2.100 2.180 2.164 2.205 0.105 2 0 "[   ]" 1 
       32 1 39 GLU O 1 43 MET N 2.900 2.700 3.100 3.111 3.102 3.121 0.021 1 0 "[   ]" 1 
       33 1 40 VAL O 1 44 ILE H 1.900     . 2.100 1.803 1.684 1.985 0.016 1 0 "[   ]" 1 
       34 1 40 VAL O 1 44 ILE N 2.900 2.700 3.100 2.756 2.651 2.924 0.049 1 0 "[   ]" 1 
       35 1 41 ASP O 1 45 ARG H 1.900     . 2.100 1.733 1.696 1.786 0.004 3 0 "[   ]" 1 
       36 1 41 ASP O 1 45 ARG N 2.900 2.700 3.100 2.705 2.673 2.762 0.027 3 0 "[   ]" 1 
       37 1 42 GLU O 1 46 GLU H 1.900     . 2.100 1.983 1.946 2.022     . 0 0 "[   ]" 1 
       38 1 42 GLU O 1 46 GLU N 2.900 2.700 3.100 2.914 2.854 2.952     . 0 0 "[   ]" 1 
       39 1 58 GLU O 1 62 GLN H 1.900     . 2.100 2.137 2.135 2.141 0.041 2 0 "[   ]" 1 
       40 1 58 GLU O 1 62 GLN N 2.900 2.700 3.100 3.116 3.114 3.120 0.020 2 0 "[   ]" 1 
       41 1 59 GLU O 1 63 MET H 1.900     . 2.100 1.936 1.884 1.969     . 0 0 "[   ]" 1 
       42 1 59 GLU O 1 63 MET N 2.900 2.700 3.100 2.889 2.840 2.922     . 0 0 "[   ]" 1 
       43 1 60 PHE O 1 64 MET H 1.900     . 2.100 1.955 1.913 2.010     . 0 0 "[   ]" 1 
       44 1 60 PHE O 1 64 MET N 2.900 2.700 3.100 2.872 2.821 2.899     . 0 0 "[   ]" 1 
    stop_

save_



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