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
486871 1ah1 cing 4-filtered-FRED Wattos check violation dihedral angle


data_1ah1


save_dihedral_constraint_statistics_1
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              53
    _TA_constraint_stats_list.Viol_count                    134
    _TA_constraint_stats_list.Viol_total                    148098.38
    _TA_constraint_stats_list.Viol_max                      139.96
    _TA_constraint_stats_list.Viol_rms                      25.96
    _TA_constraint_stats_list.Viol_average_all_restraints   6.99
    _TA_constraint_stats_list.Viol_average_violations_only  55.26
    _TA_constraint_stats_list.Cutoff_violation_report       5.00
    _TA_constraint_stats_list.Details                       
;
Description of the tags in this list:
*  1 * Administrative tag
*  2 * ID of the restraint list.                                                                 
*  3 * Number of restraints in list.                                                             
*  4 * Number of violated restraints (each model violation is used).                             
*  5 * Sum of violations in degrees.                                                             
*  6 * Maximum violation of a restraint without averaging in any way.                            
*  7 * Rms of violations over all restraints.                                                    
*  8 *  Average violation over all restraints.                                                   
*  9 *  Average violation over violated restraints.                                              
            This violation is averaged over only those models in which the restraint is violated.
            Threshold for reporting violations (degrees) in the last columns of the next table.     
*  10 * This tag.                                                                                

Description of the tags in the per restraint table below:
*  1 * Restraint ID within restraint list.                             
*  2 * Torsion angle name where available.                             
*  3 *     First atom's:                                               
*  4 * Chain identifier (can be absent if none defined)                
*  5 * Residue number                                                  
*  6 * Residue name                                                    
*  7 * Name of (pseudo-)atom                                           
*  8 *  Second thru fourth atom's identifiers occupy columns 7 thru 18.
*  19 * Lower bound (degrees)                                               
*  20 * Upper bound (degrees)                                               
*  21 * Average angle in ensemble of models                                 
*  22 * Minimum angle in ensemble of models (counter clockwise from range)  
*  23 * Maximum angle in ensemble of models         (clockwise from range)  
*  24 * Maximum violation (without any averaging)                           
*  25 * Model number with the maximum violation                             
*  26 * Number of models with a violation above cutoff                      
*  27 * List of models with a violation above cutoff. See description above.
*  28 * Administrative tag                                                  
*  29 * Administrative tag                                                  

;


    loop_
       _TA_constraint_stats.Restraint_ID
       _TA_constraint_stats.Torsion_angle_name
       _TA_constraint_stats.Entity_assembly_ID_1
       _TA_constraint_stats.Comp_index_ID_1
       _TA_constraint_stats.Comp_ID_1
       _TA_constraint_stats.Atom_ID_1
       _TA_constraint_stats.Entity_assembly_ID_2
       _TA_constraint_stats.Comp_index_ID_2
       _TA_constraint_stats.Comp_ID_2
       _TA_constraint_stats.Atom_ID_2
       _TA_constraint_stats.Entity_assembly_ID_3
       _TA_constraint_stats.Comp_index_ID_3
       _TA_constraint_stats.Comp_ID_3
       _TA_constraint_stats.Atom_ID_3
       _TA_constraint_stats.Entity_assembly_ID_4
       _TA_constraint_stats.Comp_index_ID_4
       _TA_constraint_stats.Comp_ID_4
       _TA_constraint_stats.Atom_ID_4
       _TA_constraint_stats.Angle_lower_bound_val
       _TA_constraint_stats.Angle_upper_bound_val
       _TA_constraint_stats.Angle_average
       _TA_constraint_stats.Angle_minimum
       _TA_constraint_stats.Angle_maximum
       _TA_constraint_stats.Max_violation
       _TA_constraint_stats.Max_violation_model_number
       _TA_constraint_stats.Over_cutoff_violation_count
       _TA_constraint_stats.Over_cutoff_violation_per_model

        1 . 1   3 HIS C 1   4 VAL N  1   4 VAL CA 1   4 VAL C   -160.00  -80.00 -134.46 -150.15  -80.13      .  .  0 "[    .    1    .    2]" 
        2 . 1   9 VAL C 1  10 VAL N  1  10 VAL CA 1  10 VAL C   -160.00  -80.00 -138.60 -149.85 -131.84      .  .  0 "[    .    1    .    2]" 
        3 . 1  10 VAL C 1  11 LEU N  1  11 LEU CA 1  11 LEU C   -160.00  -80.00 -110.98 -122.79  -87.59      .  .  0 "[    .    1    .    2]" 
        4 . 1  16 GLY C 1  17 ILE N  1  17 ILE CA 1  17 ILE C   -160.00  -80.00 -106.68 -114.73  -97.73      .  .  0 "[    .    1    .    2]" 
        5 . 1  17 ILE C 1  18 ALA N  1  18 ALA CA 1  18 ALA C   -160.00  -80.00 -106.49 -106.27 -107.39      .  .  0 "[    .    1    .    2]" 
        6 . 1  18 ALA C 1  19 SER N  1  19 SER CA 1  19 SER C   -160.00  -80.00 -128.66 -127.22 -130.00      .  .  0 "[    .    1    .    2]" 
        7 . 1  21 VAL C 1  22 CYS N  1  22 CYS CA 1  22 CYS C   -160.00  -80.00 -103.52 -117.90  -99.99      .  .  0 "[    .    1    .    2]" 
        8 . 1  22 CYS C 1  23 GLU N  1  23 GLU CA 1  23 GLU C   -160.00  -80.00  -85.17 -102.83  -79.67   0.33  5  0 "[    .    1    .    2]" 
        9 . 1  23 GLU C 1  24 TYR N  1  24 TYR CA 1  24 TYR C   -160.00  -80.00 -135.36 -134.36 -137.32      .  .  0 "[    .    1    .    2]" 
       10 . 1  30 ALA C 1  31 THR N  1  31 THR CA 1  31 THR C   -160.00  -80.00  -81.91  -80.46  -80.90   1.40 10  0 "[    .    1    .    2]" 
       11 . 1  31 THR C 1  32 GLU N  1  32 GLU CA 1  32 GLU C   -160.00  -80.00  -94.95  -84.27 -128.82   0.96 10  0 "[    .    1    .    2]" 
       12 . 1  32 GLU C 1  33 VAL N  1  33 VAL CA 1  33 VAL C   -160.00  -80.00 -112.83 -124.04 -125.89      .  .  0 "[    .    1    .    2]" 
       13 . 1  34 ARG C 1  35 VAL N  1  35 VAL CA 1  35 VAL C   -160.00  -80.00 -117.28 -129.26 -103.56      .  .  0 "[    .    1    .    2]" 
       14 . 1  35 VAL C 1  36 THR N  1  36 THR CA 1  36 THR C   -160.00  -80.00 -135.40 -135.94 -140.03      .  .  0 "[    .    1    .    2]" 
       15 . 1  37 VAL C 1  38 LEU N  1  38 LEU CA 1  38 LEU C   -160.00  -80.00 -125.01 -131.92 -119.97      .  .  0 "[    .    1    .    2]" 
       16 . 1  39 ARG C 1  40 GLN N  1  40 GLN CA 1  40 GLN C   -160.00  -80.00 -101.53 -110.24  -83.95      .  .  0 "[    .    1    .    2]" 
       17 . 1  44 GLN C 1  45 VAL N  1  45 VAL CA 1  45 VAL C   -160.00  -80.00 -127.86 -149.88 -116.73      .  .  0 "[    .    1    .    2]" 
       18 . 1  45 VAL C 1  46 THR N  1  46 THR CA 1  46 THR C   -160.00  -80.00 -132.97 -129.80 -129.95      .  .  0 "[    .    1    .    2]" 
       19 . 1  46 THR C 1  47 GLU N  1  47 GLU CA 1  47 GLU C   -160.00  -80.00  -81.59  -87.97  -79.91   0.09 14  0 "[    .    1    .    2]" 
       20 . 1  47 GLU C 1  48 VAL N  1  48 VAL CA 1  48 VAL C   -160.00  -80.00 -121.60 -124.75 -127.64      .  .  0 "[    .    1    .    2]" 
       21 . 1  51 ALA C 1  52 THR N  1  52 THR CA 1  52 THR C   -160.00  -80.00  -92.53  -93.40  -94.33      .  .  0 "[    .    1    .    2]" 
       22 . 1  56 GLY C 1  57 ASN N  1  57 ASN CA 1  57 ASN C   -160.00  -80.00 -127.54 -157.81  -80.43      .  .  0 "[    .    1    .    2]" 
       23 . 1  59 LEU C 1  60 THR N  1  60 THR CA 1  60 THR C   -160.00  -80.00 -103.71 -119.75  -87.12      .  .  0 "[    .    1    .    2]" 
       24 . 1  74 ASN C 1  75 GLN N  1  75 GLN CA 1  75 GLN C   -160.00  -80.00   51.14  -60.07   68.01 139.96  5 20  [****+************-**]  
       25 . 1  75 GLN C 1  76 VAL N  1  76 VAL CA 1  76 VAL C   -160.00  -80.00 -103.58 -126.60   57.21 137.21 20  3 "[    .-   1    *    +]" 
       26 . 1  76 VAL C 1  77 ASN N  1  77 ASN CA 1  77 ASN C   -160.00  -80.00 -120.89 -132.12 -111.70      .  .  0 "[    .    1    .    2]" 
       27 . 1  77 ASN C 1  78 LEU N  1  78 LEU CA 1  78 LEU C   -160.00  -80.00 -106.62 -115.18  -99.49      .  .  0 "[    .    1    .    2]" 
       28 . 1  78 LEU C 1  79 THR N  1  79 THR CA 1  79 THR C   -160.00  -80.00 -102.87 -112.76  -89.31      .  .  0 "[    .    1    .    2]" 
       29 . 1  79 THR C 1  80 ILE N  1  80 ILE CA 1  80 ILE C   -160.00  -80.00 -106.43 -108.09 -108.95      .  .  0 "[    .    1    .    2]" 
       30 . 1  82 GLY C 1  83 LEU N  1  83 LEU CA 1  83 LEU C   -100.00  -20.00 -119.73 -122.10 -123.83  24.92  6 20  [***-*+**************]  
       31 . 1  84 ARG C 1  85 ALA N  1  85 ALA CA 1  85 ALA C   -100.00  -20.00  -89.09  -87.14  -89.11      .  .  0 "[    .    1    .    2]" 
       32 . 1  85 ALA C 1  86 MET N  1  86 MET CA 1  86 MET C   -100.00  -20.00 -102.22 -120.05  -75.96  20.05 11  8 "[ * *. *  *+-  *   *2]" 
       33 . 1  86 MET C 1  87 ASP N  1  87 ASP CA 1  87 ASP C   -100.00  -20.00  -59.12  -60.11  -53.64      .  .  0 "[    .    1    .    2]" 
       34 . 1  92 ILE C 1  93 CYS N  1  93 CYS CA 1  93 CYS C   -160.00  -80.00 -114.51 -121.10 -124.53      .  .  0 "[    .    1    .    2]" 
       35 . 1  94 LYS C 1  95 VAL N  1  95 VAL CA 1  95 VAL C   -160.00  -80.00  -91.96 -109.02  -79.67   0.33  3  0 "[    .    1    .    2]" 
       36 . 1  97 LEU C 1  98 MET N  1  98 MET CA 1  98 MET C   -160.00  -80.00 -133.59 -140.17 -128.19      .  .  0 "[    .    1    .    2]" 
       37 . 1 104 TYR C 1 105 LEU N  1 105 LEU CA 1 105 LEU C   -160.00  -80.00  -68.97  -99.19   67.36 135.82 19  6 "[*   .*   1 *  .- *+2]" 
       38 . 1 106 GLY C 1 107 ILE N  1 107 ILE CA 1 107 ILE C   -160.00  -80.00 -154.58 -160.31 -130.78   0.31 17  0 "[    .    1    .    2]" 
       39 . 1 112 GLN C 1 113 ILE N  1 113 ILE CA 1 113 ILE C   -160.00  -80.00  123.51  135.14  131.56 116.47  7 20  [******+*****-*******]  
       40 . 1 113 ILE C 1 114 TYR N  1 114 TYR CA 1 114 TYR C   -160.00  -80.00 -116.36 -129.28  -94.63      .  .  0 "[    .    1    .    2]" 
       41 . 1  31 THR N 1  31 THR CA 1  31 THR CB 1  31 THR OG1   30.00   90.00   58.00   46.42   39.63      .  .  0 "[    .    1    .    2]" 
       42 . 1  36 THR N 1  36 THR CA 1  36 THR CB 1  36 THR OG1  -90.00  -30.00  -57.54  -61.49  -49.65      .  .  0 "[    .    1    .    2]" 
       43 . 1  46 THR N 1  46 THR CA 1  46 THR CB 1  46 THR OG1   30.00   90.00   60.92   63.78   62.01      .  .  0 "[    .    1    .    2]" 
       44 . 1  52 THR N 1  52 THR CA 1  52 THR CB 1  52 THR OG1  -90.00  -30.00  -40.46  -41.62  -43.61      .  .  0 "[    .    1    .    2]" 
       45 . 1  60 THR N 1  60 THR CA 1  60 THR CB 1  60 THR OG1   30.00   90.00   56.94   57.81   56.07      .  .  0 "[    .    1    .    2]" 
       46 . 1  70 THR N 1  70 THR CA 1  70 THR CB 1  70 THR OG1  -90.00  -30.00 -179.25 -179.60 -179.79  90.49 15 20  [******-*******+*****]  
       47 . 1  17 ILE N 1  17 ILE CA 1  17 ILE CB 1  17 ILE CG1  -90.00  -30.00  -71.50  -50.01  -78.84      .  .  0 "[    .    1    .    2]" 
       48 . 1   4 VAL N 1   4 VAL CA 1   4 VAL CB 1   4 VAL CG1  150.00 -150.00  178.62  179.01  178.64      .  .  0 "[    .    1    .    2]" 
       49 . 1   9 VAL N 1   9 VAL CA 1   9 VAL CB 1   9 VAL CG1   30.00   90.00   80.66   80.62   80.56      .  .  0 "[    .    1    .    2]" 
       50 . 1  10 VAL N 1  10 VAL CA 1  10 VAL CB 1  10 VAL CG1  150.00 -150.00  160.50  160.45  160.02      .  .  0 "[    .    1    .    2]" 
       51 . 1  21 VAL N 1  21 VAL CA 1  21 VAL CB 1  21 VAL CG1  150.00 -150.00  179.37  179.95  179.47      .  .  0 "[    .    1    .    2]" 
       52 . 1  45 VAL N 1  45 VAL CA 1  45 VAL CB 1  45 VAL CG1  150.00 -150.00  179.30 -179.03 -179.95      .  .  0 "[    .    1    .    2]" 
       53 . 1  48 VAL N 1  48 VAL CA 1  48 VAL CB 1  48 VAL CG1  150.00 -150.00  176.52  174.94  167.95      .  .  0 "[    .    1    .    2]" 
    stop_

save_



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