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
468651 2a63 6771 cing 4-filtered-FRED Wattos check violation dihedral angle


data_2a63


save_distance_constraint_statistics_1
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              67
    _TA_constraint_stats_list.Viol_count                    106
    _TA_constraint_stats_list.Viol_total                    422.32
    _TA_constraint_stats_list.Viol_max                      0.82
    _TA_constraint_stats_list.Viol_rms                      0.08
    _TA_constraint_stats_list.Viol_average_all_restraints   0.02
    _TA_constraint_stats_list.Viol_average_violations_only  0.20
    _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  2 GLU C 1  3 GLN N  1  3 GLN CA 1  3 GLN C   -160.00  -80.00 -121.47  -98.48 -101.15    .  . 0 "[    .    1    .    2]" 
        2 . 1  3 GLN C 1  4 ARG N  1  4 ARG CA 1  4 ARG C   -160.00  -80.00  -96.39  -93.73  -99.50 0.32 15 0 "[    .    1    .    2]" 
        3 . 1  4 ARG C 1  5 ILE N  1  5 ILE CA 1  5 ILE C   -160.00  -80.00  -88.75 -109.12  -79.22 0.78 10 0 "[    .    1    .    2]" 
        4 . 1  5 ILE C 1  6 THR N  1  6 THR CA 1  6 THR C    -90.00  -40.00  -85.22  -90.82  -71.52 0.82 13 0 "[    .    1    .    2]" 
        5 . 1  6 THR C 1  7 LEU N  1  7 LEU CA 1  7 LEU C    -90.00  -40.00  -64.22  -81.52  -55.37    .  . 0 "[    .    1    .    2]" 
        6 . 1  7 LEU C 1  8 LYS N  1  8 LYS CA 1  8 LYS C    -90.00  -40.00  -63.65  -68.86  -70.80    .  . 0 "[    .    1    .    2]" 
        7 . 1  8 LYS C 1  9 ASP N  1  9 ASP CA 1  9 ASP C    -90.00  -40.00  -66.19  -82.40  -49.47    .  . 0 "[    .    1    .    2]" 
        8 . 1  9 ASP C 1 10 TYR N  1 10 TYR CA 1 10 TYR C    -90.00  -40.00  -58.49  -65.73  -51.34    .  . 0 "[    .    1    .    2]" 
        9 . 1 10 TYR C 1 11 ALA N  1 11 ALA CA 1 11 ALA C    -90.00  -40.00  -71.28  -90.39  -57.02 0.39  7 0 "[    .    1    .    2]" 
       10 . 1 11 ALA C 1 12 MET N  1 12 MET CA 1 12 MET C    -90.00  -40.00  -77.40  -69.94  -72.61 0.09 18 0 "[    .    1    .    2]" 
       11 . 1 12 MET C 1 13 ARG N  1 13 ARG CA 1 13 ARG C    -90.00  -40.00  -88.33  -90.15  -82.42 0.15  4 0 "[    .    1    .    2]" 
       12 . 1 13 ARG C 1 14 PHE N  1 14 PHE CA 1 14 PHE C   -160.00  -80.00  -83.71  -95.66  -79.79 0.21  5 0 "[    .    1    .    2]" 
       13 . 1 15 GLY C 1 16 GLN N  1 16 GLN CA 1 16 GLN C    -90.00  -40.00  -66.96  -67.62  -78.42 0.16  7 0 "[    .    1    .    2]" 
       14 . 1 16 GLN C 1 17 THR N  1 17 THR CA 1 17 THR C    -90.00  -40.00  -65.39  -70.41  -78.01    .  . 0 "[    .    1    .    2]" 
       15 . 1 17 THR C 1 18 LYS N  1 18 LYS CA 1 18 LYS C    -90.00  -40.00  -61.69  -76.28  -54.69    .  . 0 "[    .    1    .    2]" 
       16 . 1 18 LYS C 1 19 THR N  1 19 THR CA 1 19 THR C    -90.00  -40.00  -65.18  -71.83  -73.82    .  . 0 "[    .    1    .    2]" 
       17 . 1 19 THR C 1 20 ALA N  1 20 ALA CA 1 20 ALA C    -90.00  -40.00  -71.46  -90.02  -57.23 0.02  2 0 "[    .    1    .    2]" 
       18 . 1 20 ALA C 1 21 LYS N  1 21 LYS CA 1 21 LYS C    -90.00  -40.00  -78.02  -90.10  -63.26 0.10 16 0 "[    .    1    .    2]" 
       19 . 1 21 LYS C 1 22 ASP N  1 22 ASP CA 1 22 ASP C    -90.00  -40.00  -71.86  -58.20  -63.30    .  . 0 "[    .    1    .    2]" 
       20 . 1 22 ASP C 1 23 LEU N  1 23 LEU CA 1 23 LEU C   -160.00  -80.00  -82.32 -101.42  -79.81 0.19 17 0 "[    .    1    .    2]" 
       21 . 1 24 GLY C 1 25 VAL N  1 25 VAL CA 1 25 VAL C   -160.00  -80.00 -119.86 -151.19  -79.92 0.08  6 0 "[    .    1    .    2]" 
       22 . 1 26 GLN C 1 27 GLN N  1 27 GLN CA 1 27 GLN C    -90.00  -40.00  -60.03  -86.40  -54.10    .  . 0 "[    .    1    .    2]" 
       23 . 1 27 GLN C 1 28 SER N  1 28 SER CA 1 28 SER C    -90.00  -40.00  -63.71  -64.35  -64.86    .  . 0 "[    .    1    .    2]" 
       24 . 1 29 ALA C 1 30 ILE N  1 30 ILE CA 1 30 ILE C    -90.00  -40.00  -61.96  -60.33  -60.78    .  . 0 "[    .    1    .    2]" 
       25 . 1 30 ILE C 1 31 ASN N  1 31 ASN CA 1 31 ASN C    -90.00  -40.00  -64.99  -61.71  -62.33    .  . 0 "[    .    1    .    2]" 
       26 . 1 31 ASN C 1 32 LYS N  1 32 LYS CA 1 32 LYS C    -90.00  -40.00  -70.56  -74.59  -62.68    .  . 0 "[    .    1    .    2]" 
       27 . 1 32 LYS C 1 33 TRP N  1 33 TRP CA 1 33 TRP C    -90.00  -40.00  -68.78  -68.47  -69.15    .  . 0 "[    .    1    .    2]" 
       28 . 1 33 TRP C 1 34 ILE N  1 34 ILE CA 1 34 ILE C    -90.00  -40.00  -81.21  -80.22  -81.38 0.09 15 0 "[    .    1    .    2]" 
       29 . 1 34 ILE C 1 35 HIS N  1 35 HIS CA 1 35 HIS C    -90.00  -40.00  -62.97  -60.99  -62.02 0.06 15 0 "[    .    1    .    2]" 
       30 . 1 37 GLY C 1 38 ARG N  1 38 ARG CA 1 38 ARG C    -90.00  -40.00  -74.21  -73.08  -76.34    .  . 0 "[    .    1    .    2]" 
       31 . 1 39 LYS C 1 40 ILE N  1 40 ILE CA 1 40 ILE C   -160.00  -80.00 -136.75 -129.11 -133.12    .  . 0 "[    .    1    .    2]" 
       32 . 1 40 ILE C 1 41 PHE N  1 41 PHE CA 1 41 PHE C   -160.00  -80.00 -139.93 -142.61 -143.86    .  . 0 "[    .    1    .    2]" 
       33 . 1 41 PHE C 1 42 LEU N  1 42 LEU CA 1 42 LEU C   -160.00  -80.00 -100.45  -95.98  -96.18 0.28  5 0 "[    .    1    .    2]" 
       34 . 1 42 LEU C 1 43 THR N  1 43 THR CA 1 43 THR C   -160.00  -80.00 -105.64 -124.77  -90.57    .  . 0 "[    .    1    .    2]" 
       35 . 1 43 THR C 1 44 ILE N  1 44 ILE CA 1 44 ILE C   -160.00  -80.00  -85.42  -89.09  -91.03 0.60 11 0 "[    .    1    .    2]" 
       36 . 1 44 ILE C 1 45 ASN N  1 45 ASN CA 1 45 ASN C   -160.00  -80.00  -87.64  -81.23  -83.05 0.15  7 0 "[    .    1    .    2]" 
       37 . 1 45 ASN C 1 46 ALA N  1 46 ALA CA 1 46 ALA C    -90.00  -40.00  -79.53  -88.43  -90.04 0.18 17 0 "[    .    1    .    2]" 
       38 . 1 46 ALA C 1 47 ASP N  1 47 ASP CA 1 47 ASP C   -160.00  -80.00 -100.60 -108.54  -79.72 0.28 11 0 "[    .    1    .    2]" 
       39 . 1 49 SER C 1 50 VAL N  1 50 VAL CA 1 50 VAL C   -160.00  -80.00 -134.50 -130.92 -145.31    .  . 0 "[    .    1    .    2]" 
       40 . 1 50 VAL C 1 51 TYR N  1 51 TYR CA 1 51 TYR C   -160.00  -80.00 -121.39 -125.54 -126.31    .  . 0 "[    .    1    .    2]" 
       41 . 1 51 TYR C 1 52 ALA N  1 52 ALA CA 1 52 ALA C   -160.00  -80.00  -93.79 -134.71  -79.93 0.07 18 0 "[    .    1    .    2]" 
       42 . 1 52 ALA C 1 53 GLU N  1 53 GLU CA 1 53 GLU C   -160.00  -80.00 -115.64 -159.22  -91.83    .  . 0 "[    .    1    .    2]" 
       43 . 1 53 GLU C 1 54 GLU N  1 54 GLU CA 1 54 GLU C   -160.00  -80.00 -110.42  -93.58  -95.73    .  . 0 "[    .    1    .    2]" 
       44 . 1 54 GLU C 1 55 VAL N  1 55 VAL CA 1 55 VAL C   -160.00  -80.00 -110.72  -79.89  -79.95 0.11  2 0 "[    .    1    .    2]" 
       45 . 1 55 VAL C 1 56 LYS N  1 56 LYS CA 1 56 LYS C   -160.00  -80.00 -121.62 -116.74 -120.62 0.19  7 0 "[    .    1    .    2]" 
       46 . 1 60 SER C 1 61 ASN N  1 61 ASN CA 1 61 ASN C   -160.00  -80.00 -112.86  -98.67 -103.45 0.27  2 0 "[    .    1    .    2]" 
       47 . 1 61 ASN C 1 62 LYS N  1 62 LYS CA 1 62 LYS C   -160.00  -80.00 -119.96  -86.89 -105.89 0.08 17 0 "[    .    1    .    2]" 
       48 . 1 62 LYS C 1 63 LYS N  1 63 LYS CA 1 63 LYS C   -160.00  -80.00 -130.23  -80.00  -92.23 0.07 18 0 "[    .    1    .    2]" 
       49 . 1 63 LYS C 1 64 THR N  1 64 THR CA 1 64 THR C   -160.00  -80.00 -122.03 -105.12 -126.08 0.08  6 0 "[    .    1    .    2]" 
       50 . 1 64 THR C 1 65 THR N  1 65 THR CA 1 65 THR C   -160.00  -80.00 -119.64 -108.03 -116.58    .  . 0 "[    .    1    .    2]" 
       51 . 1  7 LEU N 1  7 LEU CA 1  7 LEU CB 1  7 LEU CG   140.00 -140.00 -178.36  174.76 -170.50    .  . 0 "[    .    1    .    2]" 
       52 . 1  8 LYS N 1  8 LYS CA 1  8 LYS CB 1  8 LYS CG   140.00 -140.00 -161.22 -178.45 -139.94 0.06  4 0 "[    .    1    .    2]" 
       53 . 1 10 TYR N 1 10 TYR CA 1 10 TYR CB 1 10 TYR CG   140.00 -140.00 -163.11 -172.97 -152.41    .  . 0 "[    .    1    .    2]" 
       54 . 1 13 ARG N 1 13 ARG CA 1 13 ARG CB 1 13 ARG CG   140.00 -140.00 -158.83 -164.75 -169.27    .  . 0 "[    .    1    .    2]" 
       55 . 1 18 LYS N 1 18 LYS CA 1 18 LYS CB 1 18 LYS CG   140.00 -140.00 -153.03 -142.28 -146.33    .  . 0 "[    .    1    .    2]" 
       56 . 1 54 GLU N 1 54 GLU CA 1 54 GLU CB 1 54 GLU CG   140.00 -140.00 -148.76 -163.42 -140.69    .  . 0 "[    .    1    .    2]" 
       57 . 1  9 ASP N 1  9 ASP CA 1  9 ASP CB 1  9 ASP CG  -100.00  -20.00  -67.19  -74.98  -57.19    .  . 0 "[    .    1    .    2]" 
       58 . 1 14 PHE N 1 14 PHE CA 1 14 PHE CB 1 14 PHE CG  -100.00  -20.00  -61.24  -79.75  -52.79    .  . 0 "[    .    1    .    2]" 
       59 . 1 22 ASP N 1 22 ASP CA 1 22 ASP CB 1 22 ASP CG  -100.00  -20.00  -99.75 -100.35  -95.87 0.35  6 0 "[    .    1    .    2]" 
       60 . 1 33 TRP N 1 33 TRP CA 1 33 TRP CB 1 33 TRP CG  -100.00  -20.00  -71.38  -71.25  -72.08    .  . 0 "[    .    1    .    2]" 
       61 . 1 47 ASP N 1 47 ASP CA 1 47 ASP CB 1 47 ASP CG    20.00  100.00   24.55   19.80   52.86 0.20 13 0 "[    .    1    .    2]" 
       62 . 1 17 THR N 1 17 THR CA 1 17 THR CB 1 17 THR OG1 -100.00  -20.00  -56.70  -56.70  -57.08    .  . 0 "[    .    1    .    2]" 
       63 . 1 19 THR N 1 19 THR CA 1 19 THR CB 1 19 THR OG1 -100.00  -20.00  -37.15  -38.75  -41.05    .  . 0 "[    .    1    .    2]" 
       64 . 1 43 THR N 1 43 THR CA 1 43 THR CB 1 43 THR OG1 -100.00  -20.00  -37.99  -52.24  -23.73    .  . 0 "[    .    1    .    2]" 
       65 . 1  5 ILE N 1  5 ILE CA 1  5 ILE CB 1  5 ILE CG1 -100.00  -20.00  -35.93  -26.21  -35.40    .  . 0 "[    .    1    .    2]" 
       66 . 1 34 ILE N 1 34 ILE CA 1 34 ILE CB 1 34 ILE CG1 -100.00  -20.00  -48.81  -50.84  -47.13    .  . 0 "[    .    1    .    2]" 
       67 . 1 40 ILE N 1 40 ILE CA 1 40 ILE CB 1 40 ILE CG1 -100.00  -20.00  -52.69  -62.44  -41.81    .  . 0 "[    .    1    .    2]" 
    stop_

save_



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