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
535933 2llq 18084 cing 4-filtered-FRED Wattos check violation distance


data_2llq


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              57
    _Distance_constraint_stats_list.Viol_count                    380
    _Distance_constraint_stats_list.Viol_total                    738.866
    _Distance_constraint_stats_list.Viol_max                      1.080
    _Distance_constraint_stats_list.Viol_rms                      0.1796
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.1296
    _Distance_constraint_stats_list.Viol_average_violations_only  0.1944
    _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  3 GLU  1.679 0.137  5 0 "[    .    1]" 
       1  4 ILE  0.849 0.097  3 0 "[    .    1]" 
       1  7 ALA  0.683 0.127  7 0 "[    .    1]" 
       1 19 ILE  3.496 0.335  9 0 "[    .    1]" 
       1 24 LEU  6.721 0.534  6 1 "[    .+   1]" 
       1 27 VAL  3.782 0.619  3 1 "[  + .    1]" 
       1 31 LEU  1.975 0.250  2 0 "[    .    1]" 
       1 43 MET  6.659 0.770  4 3 "[  *+.   -1]" 
       1 44 ILE  3.622 0.358  8 0 "[    .    1]" 
       1 46 GLU  2.384 0.858  9 2 "[    .   +-]" 
       1 47 ALA  4.140 0.438  1 0 "[    .    1]" 
       1 55 VAL  5.981 1.080  8 3 "[    .* +-1]" 
       1 63 MET  2.723 0.618  5 2 "[    + -  1]" 
       1 64 MET  6.675 0.737  4 8 "[ **+**- **]" 
       2  2 ALA  2.720 0.747  1 3 "[+  -.   *1]" 
       2  3 ALA  4.812 0.882  5 5 "[ *  + -* *]" 
       2  4 ASN  0.626 0.186  1 0 "[    .    1]" 
       2  5 LEU  5.560 0.747  1 3 "[+  -.   *1]" 
       2  6 TRP 52.091 1.080  8 9 "[ *****-+**]" 
       2  7 PRO  0.626 0.186  1 0 "[    .    1]" 
       2  8 SER  4.234 0.539  7 1 "[    . +  1]" 
       2  9 PRO  3.649 0.613  2 2 "[ +  .   -1]" 
       2 10 LEU  3.737 0.368  7 0 "[    .    1]" 
       2 11 MET  6.079 0.539  7 1 "[    . +  1]" 
       2 12 ILE  0.262 0.249  7 0 "[    .    1]" 
       2 13 LYS  3.636 0.368  7 0 "[    .    1]" 
       2 14 ARG  3.617 0.486  3 0 "[    .    1]" 
       2 15 SER  1.702 0.379  6 0 "[    .    1]" 
       2 16 LYS  0.503 0.207  6 0 "[    .    1]" 
       2 17 LYS  0.909 0.251  7 0 "[    .    1]" 
       2 18 ASN  1.440 0.379  6 0 "[    .    1]" 
       2 19 SER  0.200 0.200 10 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  3 GLU QG 2 13 LYS QD  2.000     . 2.000 2.034 2.013 2.056 0.056  7 0 "[    .    1]" 1 
        2 1  3 GLU QG 2 13 LYS QE  2.000     . 2.000 2.037 2.016 2.062 0.062  2 0 "[    .    1]" 1 
        3 1  3 GLU QG 2 13 LYS QB  2.000     . 2.000 2.097 2.038 2.137 0.137  5 0 "[    .    1]" 1 
        4 1  4 ILE MG 2 10 LEU QD  2.000     . 2.000 1.974 1.861 2.086 0.086  2 0 "[    .    1]" 1 
        5 1  4 ILE MD 2 10 LEU QD  2.000     . 2.000 2.053 1.815 2.097 0.097  3 0 "[    .    1]" 1 
        6 1  7 ALA MB 2 10 LEU QD  2.000     . 2.000 2.065 1.969 2.127 0.127  7 0 "[    .    1]" 1 
        7 1 19 ILE MD 2  6 TRP HH2 3.500     . 3.500 3.544 3.322 3.819 0.319  6 0 "[    .    1]" 1 
        8 1 19 ILE MD 2  6 TRP HZ3 2.000     . 2.000 2.016 1.928 2.088 0.088  9 0 "[    .    1]" 1 
        9 1 19 ILE MG 2  6 TRP HH2 2.900     . 2.900 2.329 2.075 3.035 0.135  9 0 "[    .    1]" 1 
       10 1 19 ILE MG 2  6 TRP HZ3 2.000     . 2.000 2.217 2.139 2.335 0.335  9 0 "[    .    1]" 1 
       11 1 24 LEU QD 2  6 TRP HH2 2.000     . 2.000 2.009 1.894 2.067 0.067  3 0 "[    .    1]" 1 
       12 1 24 LEU QD 2  6 TRP HZ3 2.000     . 2.000 2.107 2.035 2.185 0.185  9 0 "[    .    1]" 1 
       13 1 24 LEU QD 2  6 TRP HZ2 2.000     . 2.000 2.254 2.166 2.348 0.348  1 0 "[    .    1]" 1 
       14 1 24 LEU QD 2  6 TRP HD1 4.500 2.500 4.500 4.643 4.449 5.034 0.534  6 1 "[    .+   1]" 1 
       15 1 24 LEU QD 2  6 TRP HE3 2.900     . 2.900 3.024 2.902 3.209 0.309  6 0 "[    .    1]" 1 
       16 1 27 VAL QG 2  6 TRP HE3 4.500 2.500 4.500 4.745 4.293 5.119 0.619  3 1 "[  + .    1]" 1 
       17 1 27 VAL QG 2  9 PRO QG  2.000     . 2.000 2.100 2.041 2.148 0.148  6 0 "[    .    1]" 1 
       18 1 31 LEU QD 2  5 LEU QD  2.000     . 2.000 2.044 1.998 2.078 0.078  6 0 "[    .    1]" 1 
       19 1 31 LEU QD 2  5 LEU QB  3.500     . 3.500 3.115 2.198 3.750 0.250  2 0 "[    .    1]" 1 
       20 1 31 LEU QD 2  5 LEU HG  2.000     . 2.000 2.064 1.906 2.143 0.143  3 0 "[    .    1]" 1 
       21 1 43 MET ME 2  6 TRP HD1 2.000     . 2.000 2.257 2.120 2.322 0.322  8 0 "[    .    1]" 1 
       22 1 43 MET ME 2  6 TRP HE3 4.000     . 4.000 4.403 3.944 4.770 0.770  4 3 "[  *+.   -1]" 1 
       23 1 44 ILE HA 2  6 TRP HZ2 2.000     . 2.000 1.816 1.710 1.910     .  0 0 "[    .    1]" 1 
       24 1 44 ILE HA 2  6 TRP HH2 4.000     . 4.000 3.853 3.549 4.158 0.158  3 0 "[    .    1]" 1 
       25 1 44 ILE MD 2  6 TRP HH2 2.000     . 2.000 2.020 1.859 2.180 0.180  8 0 "[    .    1]" 1 
       26 1 44 ILE MD 2  6 TRP HZ2 3.500     . 3.500 2.482 2.151 3.291     .  0 0 "[    .    1]" 1 
       27 1 44 ILE QG 2  6 TRP HZ2 2.000     . 2.000 2.061 1.767 2.191 0.191  2 0 "[    .    1]" 1 
       28 1 44 ILE QG 2  6 TRP HH2 3.500     . 3.500 2.974 2.098 3.599 0.099  4 0 "[    .    1]" 1 
       29 1 44 ILE MG 2  6 TRP HZ2 4.000     . 4.000 2.817 2.051 4.174 0.174  9 0 "[    .    1]" 1 
       30 1 44 ILE MG 2  6 TRP HH2 4.500 2.500 4.500 3.180 2.142 4.789 0.358  8 0 "[    .    1]" 1 
       31 1 46 GLU QG 2  6 TRP HD1 4.500 2.500 4.500 4.601 3.815 5.358 0.858  9 2 "[    .   +-]" 1 
       32 1 47 ALA MB 2  6 TRP HZ2 2.000     . 2.000 2.328 2.210 2.438 0.438  1 0 "[    .    1]" 1 
       33 1 47 ALA MB 2  6 TRP HH2 3.500     . 3.500 3.508 3.205 3.755 0.255  7 0 "[    .    1]" 1 
       34 1 55 VAL QG 2  6 TRP HZ2     .     . 2.000 2.509 2.209 3.080 1.080  8 3 "[    .* +-1]" 1 
       35 1 55 VAL QG 2  6 TRP HH2 2.000     . 2.000 1.785 1.589 1.907     .  0 0 "[    .    1]" 1 
       36 1 55 VAL QG 2  6 TRP HZ3 2.000     . 2.000 2.087 1.984 2.203 0.203 10 0 "[    .    1]" 1 
       37 1 63 MET ME 2  6 TRP HD1 2.000     . 2.000 2.051 2.024 2.083 0.083  9 0 "[    .    1]" 1 
       38 1 63 MET ME 2  6 TRP HZ2 4.500 2.500 4.500 4.671 4.258 5.118 0.618  5 2 "[    + -  1]" 1 
       39 1 64 MET ME 2  6 TRP HE3 2.000     . 2.000 2.034 1.921 2.099 0.099  9 0 "[    .    1]" 1 
       40 1 64 MET ME 2  6 TRP HD1 4.500 2.500 4.500 5.065 4.806 5.237 0.737  4 8 "[ **+**- **]" 1 
       41 1 64 MET ME 2  6 TRP QB  2.000     . 2.000 1.851 1.734 1.982     .  0 0 "[    .    1]" 1 
       42 1 64 MET ME 2 10 LEU QD  2.000     . 2.000 2.050 1.960 2.126 0.126  5 0 "[    .    1]" 1 
       43 2  2 ALA HA 2  5 LEU QB  0.000     . 2.500 2.748 2.265 3.247 0.747  1 3 "[+  -.   *1]" 1 
       44 2  3 ALA HA 2  6 TRP QB  0.000     . 3.500 3.981 3.514 4.382 0.882  5 5 "[ *  + -* *]" 1 
       45 2  4 ASN HA 2  7 PRO QB  0.000     . 3.500 3.540 3.363 3.686 0.186  1 0 "[    .    1]" 1 
       46 2  5 LEU HA 2  8 SER QB  0.000     . 2.500 2.563 2.294 2.731 0.231  9 0 "[    .    1]" 1 
       47 2  6 TRP HA 2  9 PRO QB  0.000     . 4.500 4.751 4.369 5.113 0.613  2 2 "[ +  .   -1]" 1 
       48 2  7 PRO HA 2 10 LEU QB  0.000     . 2.500 2.106 1.929 2.310     .  0 0 "[    .    1]" 1 
       49 2  8 SER HA 2 11 MET QB  0.000     . 2.500 2.837 2.689 3.039 0.539  7 1 "[    . +  1]" 1 
       50 2  9 PRO HA 2 12 ILE HB  0.000     . 2.500 2.118 1.967 2.341     .  0 0 "[    .    1]" 1 
       51 2 10 LEU HA 2 13 LYS QB  0.000     . 2.500 2.654 2.385 2.868 0.368  7 0 "[    .    1]" 1 
       52 2 11 MET HA 2 14 ARG QB  0.000     . 2.500 2.771 2.564 2.986 0.486  3 0 "[    .    1]" 1 
       53 2 12 ILE HA 2 15 SER QB  0.000     . 2.500 2.420 2.151 2.749 0.249  7 0 "[    .    1]" 1 
       54 2 13 LYS HA 2 16 LYS QB  0.000     . 2.500 2.402 2.079 2.707 0.207  6 0 "[    .    1]" 1 
       55 2 14 ARG HA 2 17 LYS QB  0.000     . 2.500 2.561 2.355 2.751 0.251  7 0 "[    .    1]" 1 
       56 2 15 SER HA 2 18 ASN QB  0.000     . 2.500 2.615 2.350 2.879 0.379  6 0 "[    .    1]" 1 
       57 2 16 LYS HA 2 19 SER QB  0.000     . 3.500 2.555 1.934 3.700 0.200 10 0 "[    .    1]" 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              26
    _Distance_constraint_stats_list.Viol_count                    73
    _Distance_constraint_stats_list.Viol_total                    203.068
    _Distance_constraint_stats_list.Viol_max                      1.078
    _Distance_constraint_stats_list.Viol_rms                      0.2020
    _Distance_constraint_stats_list.Viol_average_all_restraints   0.0781
    _Distance_constraint_stats_list.Viol_average_violations_only  0.2782
    _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

       2  2 ALA 1.513 0.551  1  1 "[+   .    1]" 
       2  3 ALA 9.584 1.078  8 10  [-******+**]  
       2  4 ASN 1.439 0.176  4  0 "[    .    1]" 
       2  5 LEU 3.686 0.390 10  0 "[    .    1]" 
       2  6 TRP 4.679 0.551  1  1 "[+   .    1]" 
       2  7 PRO 9.584 1.078  8 10  [-******+**]  
       2  8 SER 1.439 0.176  4  0 "[    .    1]" 
       2  9 PRO 3.686 0.390 10  0 "[    .    1]" 
       2 10 LEU 3.996 0.213  4  0 "[    .    1]" 
       2 11 MET 0.000 0.000  .  0 "[    .    1]" 
       2 12 ILE 0.000 0.000  .  0 "[    .    1]" 
       2 13 LYS 0.000 0.000  .  0 "[    .    1]" 
       2 14 ARG 0.919 0.136  5  0 "[    .    1]" 
       2 15 SER 0.000 0.000  .  0 "[    .    1]" 
       2 16 LYS 0.000 0.000  .  0 "[    .    1]" 
       2 17 LYS 0.000 0.000  .  0 "[    .    1]" 
       2 18 ASN 0.089 0.056  7  0 "[    .    1]" 
       2 19 SER 0.000 0.000  .  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 2  2 ALA O 2  6 TRP N 0.000 . 3.300 3.182 2.859 3.575 0.275  1  0 "[    .    1]" 2 
        2 2  2 ALA O 2  6 TRP H 0.000 . 2.300 2.252 1.880 2.851 0.551  1  1 "[+   .    1]" 2 
        3 2  3 ALA O 2  7 PRO N 0.000 . 3.300 4.258 3.858 4.378 1.078  8 10  [-******+**]  2 
        4 2  4 ASN O 2  8 SER N 0.000 . 3.300 3.134 3.085 3.209     .  0  0 "[    .    1]" 2 
        5 2  4 ASN O 2  8 SER H 0.000 . 2.300 2.444 2.388 2.476 0.176  4  0 "[    .    1]" 2 
        6 2  5 LEU O 2  9 PRO N 0.000 . 3.300 3.669 3.641 3.690 0.390 10  0 "[    .    1]" 2 
        7 2  6 TRP O 2 10 LEU N 0.000 . 3.300 3.433 3.392 3.475 0.175  4  0 "[    .    1]" 2 
        8 2  6 TRP O 2 10 LEU H 0.000 . 2.300 2.483 2.443 2.513 0.213  4  0 "[    .    1]" 2 
        9 2  7 PRO O 2 11 MET N 0.000 . 3.300 2.643 2.600 2.709     .  0  0 "[    .    1]" 2 
       10 2  7 PRO O 2 11 MET H 0.000 . 2.300 1.731 1.678 1.798     .  0  0 "[    .    1]" 2 
       11 2  8 SER O 2 12 ILE N 0.000 . 3.300 2.829 2.710 2.944     .  0  0 "[    .    1]" 2 
       12 2  8 SER O 2 12 ILE H 0.000 . 2.300 1.938 1.791 2.055     .  0  0 "[    .    1]" 2 
       13 2  9 PRO O 2 13 LYS N 0.000 . 3.300 2.839 2.754 2.997     .  0  0 "[    .    1]" 2 
       14 2  9 PRO O 2 13 LYS H 0.000 . 2.300 2.071 1.976 2.264     .  0  0 "[    .    1]" 2 
       15 2 10 LEU O 2 14 ARG N 0.000 . 3.300 3.273 3.204 3.332 0.032  5  0 "[    .    1]" 2 
       16 2 10 LEU O 2 14 ARG H 0.000 . 2.300 2.375 2.322 2.436 0.136  5  0 "[    .    1]" 2 
       17 2 11 MET O 2 15 SER N 0.000 . 3.300 2.888 2.802 2.971     .  0  0 "[    .    1]" 2 
       18 2 11 MET O 2 15 SER H 0.000 . 2.300 1.987 1.871 2.059     .  0  0 "[    .    1]" 2 
       19 2 12 ILE O 2 16 LYS N 0.000 . 3.300 2.629 2.559 2.667     .  0  0 "[    .    1]" 2 
       20 2 12 ILE O 2 16 LYS H 0.000 . 2.300 1.779 1.659 1.881     .  0  0 "[    .    1]" 2 
       21 2 13 LYS O 2 17 LYS N 0.000 . 3.300 2.817 2.722 2.978     .  0  0 "[    .    1]" 2 
       22 2 13 LYS O 2 17 LYS H 0.000 . 2.300 1.972 1.815 2.165     .  0  0 "[    .    1]" 2 
       23 2 14 ARG O 2 18 ASN N 0.000 . 3.300 3.116 2.973 3.238     .  0  0 "[    .    1]" 2 
       24 2 14 ARG O 2 18 ASN H 0.000 . 2.300 2.241 2.142 2.356 0.056  7  0 "[    .    1]" 2 
       25 2 15 SER O 2 19 SER N 0.000 . 3.300 2.831 2.714 2.911     .  0  0 "[    .    1]" 2 
       26 2 15 SER O 2 19 SER H 0.000 . 2.300 1.921 1.774 2.052     .  0  0 "[    .    1]" 2 
    stop_

save_



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