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
486911 1aj4 cing 4-filtered-FRED Wattos check violation dihedral angle


data_1aj4


save_dihedral_constraint_statistics_1
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              105
    _TA_constraint_stats_list.Viol_count                    5
    _TA_constraint_stats_list.Viol_total                    0.73
    _TA_constraint_stats_list.Viol_max                      0.31
    _TA_constraint_stats_list.Viol_rms                      0.04
    _TA_constraint_stats_list.Viol_average_all_restraints   0.01
    _TA_constraint_stats_list.Viol_average_violations_only  0.15
    _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  4 ILE C 1  5 TYR N  1  5 TYR CA 1  5 TYR C    -98.50  -58.50  -83.23  -83.23  -83.23    . . 0 "[ ]" 
         2 . 1  5 TYR C 1  6 LYS N  1  6 LYS CA 1  6 LYS C    -84.50  -44.50  -46.45  -46.45  -46.45    . . 0 "[ ]" 
         3 . 1  6 LYS C 1  7 ALA N  1  7 ALA CA 1  7 ALA C    -84.50  -44.50  -62.76  -62.76  -62.76    . . 0 "[ ]" 
         4 . 1  7 ALA C 1  8 ALA N  1  8 ALA CA 1  8 ALA C    -81.50  -41.50  -81.81  -81.81  -81.81 0.31 1 0 "[ ]" 
         5 . 1  9 VAL C 1 10 GLU N  1 10 GLU CA 1 10 GLU C    -90.50  -50.50  -56.61  -56.61  -56.61    . . 0 "[ ]" 
         6 . 1 10 GLU C 1 11 GLN N  1 11 GLN CA 1 11 GLN C   -156.00  -84.00  -97.84  -97.84  -97.84    . . 0 "[ ]" 
         7 . 1 13 THR C 1 14 GLU N  1 14 GLU CA 1 14 GLU C    -72.00  -32.00  -44.21  -44.21  -44.21    . . 0 "[ ]" 
         8 . 1 17 LYS C 1 18 ASN N  1 18 ASN CA 1 18 ASN C    -80.50  -40.50  -57.69  -57.69  -57.69    . . 0 "[ ]" 
         9 . 1 18 ASN C 1 19 GLU N  1 19 GLU CA 1 19 GLU C    -88.00  -48.00  -67.05  -67.05  -67.05    . . 0 "[ ]" 
        10 . 1 21 LYS C 1 22 ALA N  1 22 ALA CA 1 22 ALA C    -78.00  -38.00  -76.22  -76.22  -76.22    . . 0 "[ ]" 
        11 . 1 23 ALA C 1 24 PHE N  1 24 PHE CA 1 24 PHE C    -64.00  -24.00  -51.41  -51.41  -51.41    . . 0 "[ ]" 
        12 . 1 24 PHE C 1 25 ASP N  1 25 ASP CA 1 25 ASP C    -72.00  -32.00  -64.61  -64.61  -64.61    . . 0 "[ ]" 
        13 . 1 26 ILE C 1 27 PHE N  1 27 PHE CA 1 27 PHE C   -159.00  -81.00  -99.36  -99.36  -99.36    . . 0 "[ ]" 
        14 . 1 28 VAL C 1 29 LEU N  1 29 LEU CA 1 29 LEU C    -90.00  -50.00  -50.79  -50.79  -50.79    . . 0 "[ ]" 
        15 . 1 32 GLU C 1 33 ASP N  1 33 ASP CA 1 33 ASP C   -155.00  -85.00 -103.80 -103.80 -103.80    . . 0 "[ ]" 
        16 . 1 34 GLY C 1 35 SER N  1 35 SER CA 1 35 SER C   -160.00  -80.00 -152.21 -152.21 -152.21    . . 0 "[ ]" 
        17 . 1 35 SER C 1 36 ILE N  1 36 ILE CA 1 36 ILE C   -159.00 -101.00 -132.98 -132.98 -132.98    . . 0 "[ ]" 
        18 . 1 36 ILE C 1 37 SER N  1 37 SER CA 1 37 SER C   -161.00  -79.00  -79.53  -79.53  -79.53    . . 0 "[ ]" 
        19 . 1 39 LYS C 1 40 GLU N  1 40 GLU CA 1 40 GLU C   -109.00  -69.00  -97.35  -97.35  -97.35    . . 0 "[ ]" 
        20 . 1 42 GLY C 1 43 LYS N  1 43 LYS CA 1 43 LYS C    -85.00  -45.00  -81.06  -81.06  -81.06    . . 0 "[ ]" 
        21 . 1 43 LYS C 1 44 VAL N  1 44 VAL CA 1 44 VAL C    -86.00  -46.00  -85.48  -85.48  -85.48    . . 0 "[ ]" 
        22 . 1 44 VAL C 1 45 MET N  1 45 MET CA 1 45 MET C    -80.50  -40.50  -74.85  -74.85  -74.85    . . 0 "[ ]" 
        23 . 1 45 MET C 1 46 ARG N  1 46 ARG CA 1 46 ARG C    -85.00  -45.00  -62.07  -62.07  -62.07    . . 0 "[ ]" 
        24 . 1 49 GLY C 1 50 GLN N  1 50 GLN CA 1 50 GLN C   -146.00  -94.00 -141.11 -141.11 -141.11    . . 0 "[ ]" 
        25 . 1 54 PRO C 1 55 GLU N  1 55 GLU CA 1 55 GLU C    -83.50  -43.50  -68.97  -68.97  -68.97    . . 0 "[ ]" 
        26 . 1 55 GLU C 1 56 GLU N  1 56 GLU CA 1 56 GLU C    -91.50  -51.50  -76.83  -76.83  -76.83    . . 0 "[ ]" 
        27 . 1 58 GLN C 1 59 GLU N  1 59 GLU CA 1 59 GLU C    -83.50  -43.50  -69.09  -69.09  -69.09    . . 0 "[ ]" 
        28 . 1 66 GLU C 1 67 ASP N  1 67 ASP CA 1 67 ASP C   -156.00  -84.00 -125.10 -125.10 -125.10    . . 0 "[ ]" 
        29 . 1 70 GLY C 1 71 THR N  1 71 THR CA 1 71 THR C   -150.00  -90.00  -90.59  -90.59  -90.59    . . 0 "[ ]" 
        30 . 1 71 THR C 1 72 VAL N  1 72 VAL CA 1 72 VAL C   -149.00  -91.00 -148.92 -148.92 -148.92    . . 0 "[ ]" 
        31 . 1 72 VAL C 1 73 ASP N  1 73 ASP CA 1 73 ASP C   -155.00  -85.00 -107.56 -107.56 -107.56    . . 0 "[ ]" 
        32 . 1 73 ASP C 1 74 PHE N  1 74 PHE CA 1 74 PHE C    -70.00  -30.00  -50.66  -50.66  -50.66    . . 0 "[ ]" 
        33 . 1 75 ASP C 1 76 GLU N  1 76 GLU CA 1 76 GLU C    -87.00  -47.00  -46.98  -46.98  -46.98 0.02 1 0 "[ ]" 
        34 . 1 78 LEU C 1 79 VAL N  1 79 VAL CA 1 79 VAL C    -89.00  -49.00  -84.51  -84.51  -84.51    . . 0 "[ ]" 
        35 . 1 79 VAL C 1 80 MET N  1 80 MET CA 1 80 MET C    -76.50  -36.50  -75.83  -75.83  -75.83    . . 0 "[ ]" 
        36 . 1 59 GLU C 1 60 MET N  1 60 MET CA 1 60 MET C    -80.00  -40.00  -53.36  -53.36  -53.36    . . 0 "[ ]" 
        37 . 1 61 ILE C 1 62 ASP N  1 62 ASP CA 1 62 ASP C    -80.00  -40.00  -42.56  -42.56  -42.56    . . 0 "[ ]" 
        38 . 1 60 MET C 1 61 ILE N  1 61 ILE CA 1 61 ILE C   -101.50  -61.50  -66.83  -66.83  -66.83    . . 0 "[ ]" 
        39 . 1 62 ASP C 1 63 GLU N  1 63 GLU CA 1 63 GLU C    -99.00  -59.00  -85.33  -85.33  -85.33    . . 0 "[ ]" 
        40 . 1 63 GLU C 1 64 VAL N  1 64 VAL CA 1 64 VAL C    -83.00  -43.00  -82.55  -82.55  -82.55    . . 0 "[ ]" 
        41 . 1 37 SER C 1 38 THR N  1 38 THR CA 1 38 THR C    -80.00  -40.00  -43.40  -43.40  -43.40    . . 0 "[ ]" 
        42 . 1 38 THR C 1 39 LYS N  1 39 LYS CA 1 39 LYS C    -83.50  -43.50  -77.51  -77.51  -77.51    . . 0 "[ ]" 
        43 . 1 40 GLU C 1 41 LEU N  1 41 LEU CA 1 41 LEU C    -80.00  -40.00  -73.73  -73.73  -73.73    . . 0 "[ ]" 
        44 . 1 46 ARG C 1 47 MET N  1 47 MET CA 1 47 MET C    -80.00  -40.00  -80.11  -80.11  -80.11 0.11 1 0 "[ ]" 
        45 . 1 19 GLU C 1 20 PHE N  1 20 PHE CA 1 20 PHE C    -83.50  -43.50  -74.01  -74.01  -74.01    . . 0 "[ ]" 
        46 . 1 20 PHE C 1 21 LYS N  1 21 LYS CA 1 21 LYS C    -76.50  -36.50  -48.45  -48.45  -48.45    . . 0 "[ ]" 
        47 . 1 14 GLU C 1 15 GLU N  1 15 GLU CA 1 15 GLU C    -81.50  -41.50  -65.92  -65.92  -65.92    . . 0 "[ ]" 
        48 . 1 15 GLU C 1 16 GLN N  1 16 GLN CA 1 16 GLN C    -86.00  -46.00  -86.09  -86.09  -86.09 0.09 1 0 "[ ]" 
        49 . 1 16 GLN C 1 17 LYS N  1 17 LYS CA 1 17 LYS C    -79.50  -39.50  -57.74  -57.74  -57.74    . . 0 "[ ]" 
        50 . 1  6 LYS N 1  6 LYS CA 1  6 LYS C  1  7 ALA N   -140.00   80.00  -36.72  -36.72  -36.72    . . 0 "[ ]" 
        51 . 1  8 ALA N 1  8 ALA CA 1  8 ALA C  1  9 VAL N   -140.00   80.00  -34.18  -34.18  -34.18    . . 0 "[ ]" 
        52 . 1 10 GLU N 1 10 GLU CA 1 10 GLU C  1 11 GLN N   -140.00   80.00  -16.54  -16.54  -16.54    . . 0 "[ ]" 
        53 . 1 11 GLN N 1 11 GLN CA 1 11 GLN C  1 12 LEU N   -140.00   80.00  -12.16  -12.16  -12.16    . . 0 "[ ]" 
        54 . 1 12 LEU N 1 12 LEU CA 1 12 LEU C  1 13 THR N     20.00 -140.00  165.91  165.91  165.91    . . 0 "[ ]" 
        55 . 1 13 THR N 1 13 THR CA 1 13 THR C  1 14 GLU N     20.00 -140.00  148.49  148.49  148.49    . . 0 "[ ]" 
        56 . 1 14 GLU N 1 14 GLU CA 1 14 GLU C  1 15 GLU N   -140.00   80.00  -37.82  -37.82  -37.82    . . 0 "[ ]" 
        57 . 1 17 LYS N 1 17 LYS CA 1 17 LYS C  1 18 ASN N   -140.00   80.00  -49.31  -49.31  -49.31    . . 0 "[ ]" 
        58 . 1 18 ASN N 1 18 ASN CA 1 18 ASN C  1 19 GLU N   -140.00   80.00  -46.51  -46.51  -46.51    . . 0 "[ ]" 
        59 . 1 19 GLU N 1 19 GLU CA 1 19 GLU C  1 20 PHE N   -140.00   80.00  -38.71  -38.71  -38.71    . . 0 "[ ]" 
        60 . 1 20 PHE N 1 20 PHE CA 1 20 PHE C  1 21 LYS N   -140.00   80.00  -64.11  -64.11  -64.11    . . 0 "[ ]" 
        61 . 1 23 ALA N 1 23 ALA CA 1 23 ALA C  1 24 PHE N   -140.00   80.00  -51.84  -51.84  -51.84    . . 0 "[ ]" 
        62 . 1 24 PHE N 1 24 PHE CA 1 24 PHE C  1 25 ASP N   -140.00   80.00  -49.67  -49.67  -49.67    . . 0 "[ ]" 
        63 . 1 25 ASP N 1 25 ASP CA 1 25 ASP C  1 26 ILE N   -140.00   80.00  -13.71  -13.71  -13.71    . . 0 "[ ]" 
        64 . 1 28 VAL N 1 28 VAL CA 1 28 VAL C  1 29 LEU N   -140.00   80.00  -11.53  -11.53  -11.53    . . 0 "[ ]" 
        65 . 1 31 ALA N 1 31 ALA CA 1 31 ALA C  1 32 GLU N     20.00 -140.00 -160.07 -160.07 -160.07    . . 0 "[ ]" 
        66 . 1 38 THR N 1 38 THR CA 1 38 THR C  1 39 LYS N   -140.00   80.00  -25.88  -25.88  -25.88    . . 0 "[ ]" 
        67 . 1 39 LYS N 1 39 LYS CA 1 39 LYS C  1 40 GLU N   -140.00   80.00  -33.90  -33.90  -33.90    . . 0 "[ ]" 
        68 . 1 40 GLU N 1 40 GLU CA 1 40 GLU C  1 41 LEU N   -140.00   80.00  -34.26  -34.26  -34.26    . . 0 "[ ]" 
        69 . 1 43 LYS N 1 43 LYS CA 1 43 LYS C  1 44 VAL N   -140.00   80.00  -17.20  -17.20  -17.20    . . 0 "[ ]" 
        70 . 1 45 MET N 1 45 MET CA 1 45 MET C  1 46 ARG N   -140.00   80.00  -50.50  -50.50  -50.50    . . 0 "[ ]" 
        71 . 1 46 ARG N 1 46 ARG CA 1 46 ARG C  1 47 MET N   -140.00   80.00  -27.88  -27.88  -27.88    . . 0 "[ ]" 
        72 . 1 47 MET N 1 47 MET CA 1 47 MET C  1 48 LEU N   -140.00   80.00  -34.18  -34.18  -34.18    . . 0 "[ ]" 
        73 . 1 50 GLN N 1 50 GLN CA 1 50 GLN C  1 51 ASN N     20.00 -140.00  148.31  148.31  148.31    . . 0 "[ ]" 
        74 . 1 54 PRO N 1 54 PRO CA 1 54 PRO C  1 55 GLU N   -140.00   80.00  -36.41  -36.41  -36.41    . . 0 "[ ]" 
        75 . 1 58 GLN N 1 58 GLN CA 1 58 GLN C  1 59 GLU N   -140.00   80.00  -37.94  -37.94  -37.94    . . 0 "[ ]" 
        76 . 1 60 MET N 1 60 MET CA 1 60 MET C  1 61 ILE N   -140.00   80.00  -51.98  -51.98  -51.98    . . 0 "[ ]" 
        77 . 1 61 ILE N 1 61 ILE CA 1 61 ILE C  1 62 ASP N   -140.00   80.00  -58.93  -58.93  -58.93    . . 0 "[ ]" 
        78 . 1 62 ASP N 1 62 ASP CA 1 62 ASP C  1 63 GLU N   -140.00   80.00  -26.59  -26.59  -26.59    . . 0 "[ ]" 
        79 . 1 65 ASP N 1 65 ASP CA 1 65 ASP C  1 66 GLU N     20.00 -140.00  129.97  129.97  129.97    . . 0 "[ ]" 
        80 . 1 66 GLU N 1 66 GLU CA 1 66 GLU C  1 67 ASP N   -140.00   80.00   -7.79   -7.79   -7.79    . . 0 "[ ]" 
        81 . 1 71 THR N 1 71 THR CA 1 71 THR C  1 72 VAL N     20.00 -140.00  155.87  155.87  155.87    . . 0 "[ ]" 
        82 . 1 73 ASP N 1 73 ASP CA 1 73 ASP C  1 74 PHE N     20.00 -140.00 -164.27 -164.27 -164.27    . . 0 "[ ]" 
        83 . 1 78 LEU N 1 78 LEU CA 1 78 LEU C  1 79 VAL N   -140.00   80.00  -18.81  -18.81  -18.81    . . 0 "[ ]" 
        84 . 1 79 VAL N 1 79 VAL CA 1 79 VAL C  1 80 MET N   -140.00   80.00  -22.14  -22.14  -22.14    . . 0 "[ ]" 
        85 . 1 80 MET N 1 80 MET CA 1 80 MET C  1 81 MET N   -140.00   80.00   -9.29   -9.29   -9.29    . . 0 "[ ]" 
        86 . 1 82 VAL N 1 82 VAL CA 1 82 VAL C  1 83 ARG N   -140.00   80.00  -31.10  -31.10  -31.10    . . 0 "[ ]" 
        87 . 1 44 VAL N 1 44 VAL CA 1 44 VAL CB 1 44 VAL CG1  120.00 -120.00 -174.90 -174.90 -174.90    . . 0 "[ ]" 
        88 . 1 79 VAL N 1 79 VAL CA 1 79 VAL CB 1 79 VAL CG1  120.00 -120.00  178.58  178.58  178.58    . . 0 "[ ]" 
        89 . 1 26 ILE N 1 26 ILE CA 1 26 ILE CB 1 26 ILE CG1 -120.00    0.00  -56.83  -56.83  -56.83    . . 0 "[ ]" 
        90 . 1 48 LEU N 1 48 LEU CA 1 48 LEU CB 1 48 LEU CG  -120.00    0.00  -73.12  -73.12  -73.12    . . 0 "[ ]" 
        91 . 1 11 GLN N 1 11 GLN CA 1 11 GLN CB 1 11 GLN CG  -120.00    0.00  -65.18  -65.18  -65.18    . . 0 "[ ]" 
        92 . 1 12 LEU N 1 12 LEU CA 1 12 LEU CB 1 12 LEU CG  -120.00    0.00  -95.21  -95.21  -95.21    . . 0 "[ ]" 
        93 . 1 27 PHE N 1 27 PHE CA 1 27 PHE CB 1 27 PHE CG  -120.00    0.00  -68.67  -68.67  -68.67    . . 0 "[ ]" 
        94 . 1 38 THR N 1 38 THR CA 1 38 THR CB 1 38 THR OG1  120.00 -120.00  161.40  161.40  161.40    . . 0 "[ ]" 
        95 . 1 46 ARG N 1 46 ARG CA 1 46 ARG CB 1 46 ARG CG   120.00 -120.00 -133.35 -133.35 -133.35    . . 0 "[ ]" 
        96 . 1 50 GLN N 1 50 GLN CA 1 50 GLN CB 1 50 GLN CG  -120.00    0.00  -66.36  -66.36  -66.36    . . 0 "[ ]" 
        97 . 1 51 ASN N 1 51 ASN CA 1 51 ASN CB 1 51 ASN CG   120.00 -120.00 -132.16 -132.16 -132.16    . . 0 "[ ]" 
        98 . 1 61 ILE N 1 61 ILE CA 1 61 ILE CB 1 61 ILE CG1 -120.00    0.00  -81.35  -81.35  -81.35    . . 0 "[ ]" 
        99 . 1 65 ASP N 1 65 ASP CA 1 65 ASP CB 1 65 ASP CG   120.00 -120.00 -151.65 -151.65 -151.65    . . 0 "[ ]" 
       100 . 1 67 ASP N 1 67 ASP CA 1 67 ASP CB 1 67 ASP CG     0.00  120.00   70.16   70.16   70.16    . . 0 "[ ]" 
       101 . 1 72 VAL N 1 72 VAL CA 1 72 VAL CB 1 72 VAL CG1  120.00 -120.00  168.28  168.28  168.28    . . 0 "[ ]" 
       102 . 1 74 PHE N 1 74 PHE CA 1 74 PHE CB 1 74 PHE CG   120.00 -120.00  163.75  163.75  163.75    . . 0 "[ ]" 
       103 . 1 76 GLU N 1 76 GLU CA 1 76 GLU CB 1 76 GLU CG  -120.00    0.00  -53.55  -53.55  -53.55    . . 0 "[ ]" 
       104 . 1 78 LEU N 1 78 LEU CA 1 78 LEU CB 1 78 LEU CG  -120.00    0.00  -54.96  -54.96  -54.96    . . 0 "[ ]" 
       105 . 1 81 MET N 1 81 MET CA 1 81 MET CB 1 81 MET CG     0.00  120.00   -0.20   -0.20   -0.20 0.20 1 0 "[ ]" 
    stop_

save_


save_dihedral_constraint_statistics_2
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              87
    _TA_constraint_stats_list.Viol_count                    5
    _TA_constraint_stats_list.Viol_total                    279.32
    _TA_constraint_stats_list.Viol_max                      136.12
    _TA_constraint_stats_list.Viol_rms                      19.92
    _TA_constraint_stats_list.Viol_average_all_restraints   3.21
    _TA_constraint_stats_list.Viol_average_violations_only  55.86
    _TA_constraint_stats_list.Cutoff_violation_report       5.00
    _TA_constraint_stats_list.Details                       .

    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  86 LYS C 1  87 ASP N  1  87 ASP CA 1  87 ASP C   -163.00  -77.00   59.12   59.12   59.12 136.12 1 1  [+]  
        2 . 1  87 ASP C 1  88 ASP N  1  88 ASP CA 1  88 ASP C   -163.00  -77.00   49.61   49.61   49.61 126.61 1 1  [+]  
        3 . 1  94 GLU C 1  95 GLU N  1  95 GLU CA 1  95 GLU C    -85.00  -45.00  -78.54  -78.54  -78.54      . . 0 "[ ]" 
        4 . 1  95 GLU C 1  96 GLU N  1  96 GLU CA 1  96 GLU C    -90.50  -50.50  -61.85  -61.85  -61.85      . . 0 "[ ]" 
        5 . 1  96 GLU C 1  97 LEU N  1  97 LEU CA 1  97 LEU C    -87.00  -47.00  -74.52  -74.52  -74.52      . . 0 "[ ]" 
        6 . 1  97 LEU C 1  98 SER N  1  98 SER CA 1  98 SER C    -79.50  -39.50  -66.50  -66.50  -66.50      . . 0 "[ ]" 
        7 . 1  99 ASP C 1 100 LEU N  1 100 LEU CA 1 100 LEU C    -83.50  -43.50  -55.50  -55.50  -55.50      . . 0 "[ ]" 
        8 . 1 101 PHE C 1 102 ARG N  1 102 ARG CA 1 102 ARG C    -82.50  -42.50  -69.91  -69.91  -69.91      . . 0 "[ ]" 
        9 . 1 103 MET C 1 104 PHE N  1 104 PHE CA 1 104 PHE C   -157.00  -83.00 -113.89 -113.89 -113.89      . . 0 "[ ]" 
       10 . 1 105 ASP C 1 106 LYS N  1 106 LYS CA 1 106 LYS C    -79.00  -39.00  -62.28  -62.28  -62.28      . . 0 "[ ]" 
       11 . 1 108 ALA C 1 109 ASP N  1 109 ASP CA 1 109 ASP C   -149.00  -91.00 -134.49 -134.49 -134.49      . . 0 "[ ]" 
       12 . 1 110 GLY C 1 111 TYR N  1 111 TYR CA 1 111 TYR C   -151.00  -89.00 -130.02 -130.02 -130.02      . . 0 "[ ]" 
       13 . 1 111 TYR C 1 112 ILE N  1 112 ILE CA 1 112 ILE C   -152.00  -88.00 -135.00 -135.00 -135.00      . . 0 "[ ]" 
       14 . 1 112 ILE C 1 113 ASP N  1 113 ASP CA 1 113 ASP C   -146.00  -94.00 -104.10 -104.10 -104.10      . . 0 "[ ]" 
       15 . 1 113 ASP C 1 114 LEU N  1 114 LEU CA 1 114 LEU C    -69.00  -29.00  -65.43  -65.43  -65.43      . . 0 "[ ]" 
       16 . 1 115 GLU C 1 116 GLU N  1 116 GLU CA 1 116 GLU C    -86.00  -46.00  -86.47  -86.47  -86.47   0.47 1 0 "[ ]" 
       17 . 1 116 GLU C 1 117 LEU N  1 117 LEU CA 1 117 LEU C    -79.50  -39.50  -58.15  -58.15  -58.15      . . 0 "[ ]" 
       18 . 1 122 GLN C 1 123 ALA N  1 123 ALA CA 1 123 ALA C    -89.50  -49.50  -75.81  -75.81  -75.81      . . 0 "[ ]" 
       19 . 1 123 ALA C 1 124 THR N  1 124 THR CA 1 124 THR C   -157.00  -83.00 -140.73 -140.73 -140.73      . . 0 "[ ]" 
       20 . 1 127 THR C 1 128 ILE N  1 128 ILE CA 1 128 ILE C   -154.00  -86.00  -89.67  -89.67  -89.67      . . 0 "[ ]" 
       21 . 1 128 ILE C 1 129 THR N  1 129 THR CA 1 129 THR C   -158.00  -82.00 -101.01 -101.01 -101.01      . . 0 "[ ]" 
       22 . 1 129 THR C 1 130 GLU N  1 130 GLU CA 1 130 GLU C    -73.50  -33.50  -57.97  -57.97  -57.97      . . 0 "[ ]" 
       23 . 1 131 ASP C 1 132 ASP N  1 132 ASP CA 1 132 ASP C    -92.00  -52.00  -75.81  -75.81  -75.81      . . 0 "[ ]" 
       24 . 1 133 ILE C 1 134 GLU N  1 134 GLU CA 1 134 GLU C    -80.50  -40.50  -76.88  -76.88  -76.88      . . 0 "[ ]" 
       25 . 1 134 GLU C 1 135 GLU N  1 135 GLU CA 1 135 GLU C    -89.00  -49.00  -81.58  -81.58  -81.58      . . 0 "[ ]" 
       26 . 1 141 ASP C 1 142 LYS N  1 142 LYS CA 1 142 LYS C    -89.00  -49.00  -66.97  -66.97  -66.97      . . 0 "[ ]" 
       27 . 1 142 LYS C 1 143 ASN N  1 143 ASN CA 1 143 ASN C   -147.00  -93.00 -132.48 -132.48 -132.48      . . 0 "[ ]" 
       28 . 1 147 ARG C 1 148 ILE N  1 148 ILE CA 1 148 ILE C   -150.00  -90.00 -125.10 -125.10 -125.10      . . 0 "[ ]" 
       29 . 1 148 ILE C 1 149 ASP N  1 149 ASP CA 1 149 ASP C   -149.00  -91.00 -101.63 -101.63 -101.63      . . 0 "[ ]" 
       30 . 1 149 ASP C 1 150 TYR N  1 150 TYR CA 1 150 TYR C    -70.00  -30.00  -65.92  -65.92  -65.92      . . 0 "[ ]" 
       31 . 1 151 ASP C 1 152 GLU N  1 152 GLU CA 1 152 GLU C    -82.50  -42.50  -57.45  -57.45  -57.45      . . 0 "[ ]" 
       32 . 1 152 GLU C 1 153 PHE N  1 153 PHE CA 1 153 PHE C    -75.50  -35.50  -59.93  -59.93  -59.93      . . 0 "[ ]" 
       33 . 1 153 PHE C 1 154 LEU N  1 154 LEU CA 1 154 LEU C    -78.00  -38.00  -52.56  -52.56  -52.56      . . 0 "[ ]" 
       34 . 1 154 LEU C 1 155 GLU N  1 155 GLU CA 1 155 GLU C    -93.50  -53.50  -76.19  -76.19  -76.19      . . 0 "[ ]" 
       35 . 1 156 PHE C 1 157 MET N  1 157 MET CA 1 157 MET C    -92.00  -52.00  -92.28  -92.28  -92.28   0.28 1 0 "[ ]" 
       36 . 1 157 MET C 1 158 LYS N  1 158 LYS CA 1 158 LYS C    -92.00  -52.00  -61.97  -61.97  -61.97      . . 0 "[ ]" 
       37 . 1 160 VAL C 1 161 GLU N  1 161 GLU CA 1 161 GLU C   -162.00  -78.00 -101.34 -101.34 -101.34      . . 0 "[ ]" 
       38 . 1 135 GLU C 1 136 LEU N  1 136 LEU CA 1 136 LEU C    -80.00  -40.00  -66.34  -66.34  -66.34      . . 0 "[ ]" 
       39 . 1 136 LEU C 1 137 MET N  1 137 MET CA 1 137 MET C    -80.00  -40.00  -71.50  -71.50  -71.50      . . 0 "[ ]" 
       40 . 1 137 MET C 1 138 LYS N  1 138 LYS CA 1 138 LYS C    -90.00  -40.00  -62.96  -62.96  -62.96      . . 0 "[ ]" 
       41 . 1 138 LYS C 1 139 ASP N  1 139 ASP CA 1 139 ASP C    -90.00  -40.00  -73.07  -73.07  -73.07      . . 0 "[ ]" 
       42 . 1  92 LYS N 1  92 LYS CA 1  92 LYS C  1  93 THR N     20.00 -140.00  101.19  101.19  101.19      . . 0 "[ ]" 
       43 . 1  93 THR N 1  93 THR CA 1  93 THR C  1  94 GLU N     20.00 -140.00 -124.17 -124.17 -124.17  15.83 1 1  [+]  
       44 . 1  94 GLU N 1  94 GLU CA 1  94 GLU C  1  95 GLU N   -140.00   80.00  -23.75  -23.75  -23.75      . . 0 "[ ]" 
       45 . 1  96 GLU N 1  96 GLU CA 1  96 GLU C  1  97 LEU N   -140.00   80.00  -27.59  -27.59  -27.59      . . 0 "[ ]" 
       46 . 1  99 ASP N 1  99 ASP CA 1  99 ASP C  1 100 LEU N   -140.00   80.00  -46.94  -46.94  -46.94      . . 0 "[ ]" 
       47 . 1 100 LEU N 1 100 LEU CA 1 100 LEU C  1 101 PHE N   -140.00   80.00  -33.37  -33.37  -33.37      . . 0 "[ ]" 
       48 . 1 101 PHE N 1 101 PHE CA 1 101 PHE C  1 102 ARG N   -140.00   80.00  -56.66  -56.66  -56.66      . . 0 "[ ]" 
       49 . 1 105 ASP N 1 105 ASP CA 1 105 ASP C  1 106 LYS N     20.00 -140.00   88.50   88.50   88.50      . . 0 "[ ]" 
       50 . 1 111 TYR N 1 111 TYR CA 1 111 TYR C  1 112 ILE N     20.00 -140.00  174.24  174.24  174.24      . . 0 "[ ]" 
       51 . 1 112 ILE N 1 112 ILE CA 1 112 ILE C  1 113 ASP N     20.00 -140.00  138.61  138.61  138.61      . . 0 "[ ]" 
       52 . 1 113 ASP N 1 113 ASP CA 1 113 ASP C  1 114 LEU N      0.00 -140.00 -172.98 -172.98 -172.98      . . 0 "[ ]" 
       53 . 1 115 GLU N 1 115 GLU CA 1 115 GLU C  1 116 GLU N   -140.00   80.00  -27.32  -27.32  -27.32      . . 0 "[ ]" 
       54 . 1 122 GLN N 1 122 GLN CA 1 122 GLN C  1 123 ALA N   -140.00   80.00  -27.76  -27.76  -27.76      . . 0 "[ ]" 
       55 . 1 129 THR N 1 129 THR CA 1 129 THR C  1 130 GLU N     20.00 -140.00  162.29  162.29  162.29      . . 0 "[ ]" 
       56 . 1 130 GLU N 1 130 GLU CA 1 130 GLU C  1 131 ASP N   -140.00   80.00  -18.49  -18.49  -18.49      . . 0 "[ ]" 
       57 . 1 132 ASP N 1 132 ASP CA 1 132 ASP C  1 133 ILE N   -140.00   80.00  -41.31  -41.31  -41.31      . . 0 "[ ]" 
       58 . 1 134 GLU N 1 134 GLU CA 1 134 GLU C  1 135 GLU N   -140.00   80.00  -38.62  -38.62  -38.62      . . 0 "[ ]" 
       59 . 1 141 ASP N 1 141 ASP CA 1 141 ASP C  1 142 LYS N     20.00 -140.00  113.39  113.39  113.39      . . 0 "[ ]" 
       60 . 1 142 LYS N 1 142 LYS CA 1 142 LYS C  1 143 ASN N   -140.00   80.00  -19.54  -19.54  -19.54      . . 0 "[ ]" 
       61 . 1 147 ARG N 1 147 ARG CA 1 147 ARG C  1 148 ILE N     20.00 -140.00  152.59  152.59  152.59      . . 0 "[ ]" 
       62 . 1 149 ASP N 1 149 ASP CA 1 149 ASP C  1 150 TYR N     20.00 -140.00 -170.72 -170.72 -170.72      . . 0 "[ ]" 
       63 . 1 151 ASP N 1 151 ASP CA 1 151 ASP C  1 152 GLU N   -140.00   80.00  -62.20  -62.20  -62.20      . . 0 "[ ]" 
       64 . 1 153 PHE N 1 153 PHE CA 1 153 PHE C  1 154 LEU N   -140.00   80.00  -35.76  -35.76  -35.76      . . 0 "[ ]" 
       65 . 1 154 LEU N 1 154 LEU CA 1 154 LEU C  1 155 GLU N   -140.00   80.00  -45.07  -45.07  -45.07      . . 0 "[ ]" 
       66 . 1 156 PHE N 1 156 PHE CA 1 156 PHE C  1 157 MET N   -140.00   80.00  -34.14  -34.14  -34.14      . . 0 "[ ]" 
       67 . 1 157 MET N 1 157 MET CA 1 157 MET C  1 158 LYS N   -140.00   80.00  -31.86  -31.86  -31.86      . . 0 "[ ]" 
       68 . 1 112 ILE N 1 112 ILE CA 1 112 ILE CB 1 112 ILE CG1 -120.00    0.00  -52.20  -52.20  -52.20      . . 0 "[ ]" 
       69 . 1 119 ILE N 1 119 ILE CA 1 119 ILE CB 1 119 ILE CG1 -120.00    0.00  -59.19  -59.19  -59.19      . . 0 "[ ]" 
       70 . 1  96 GLU N 1  96 GLU CA 1  96 GLU CB 1  96 GLU CG  -120.00    0.00 -114.66 -114.66 -114.66      . . 0 "[ ]" 
       71 . 1  97 LEU N 1  97 LEU CA 1  97 LEU CB 1  97 LEU CG  -120.00    0.00  -80.33  -80.33  -80.33      . . 0 "[ ]" 
       72 . 1  99 ASP N 1  99 ASP CA 1  99 ASP CB 1  99 ASP CG  -120.00    0.00  -75.67  -75.67  -75.67      . . 0 "[ ]" 
       73 . 1 104 PHE N 1 104 PHE CA 1 104 PHE CB 1 104 PHE CG  -120.00    0.00  -93.24  -93.24  -93.24      . . 0 "[ ]" 
       74 . 1 111 TYR N 1 111 TYR CA 1 111 TYR CB 1 111 TYR CG  -120.00    0.00  -58.67  -58.67  -58.67      . . 0 "[ ]" 
       75 . 1 113 ASP N 1 113 ASP CA 1 113 ASP CB 1 113 ASP CG     0.00  120.00   45.25   45.25   45.25      . . 0 "[ ]" 
       76 . 1 121 LEU N 1 121 LEU CA 1 121 LEU CB 1 121 LEU CG  -120.00    0.00  -52.75  -52.75  -52.75      . . 0 "[ ]" 
       77 . 1 126 GLU N 1 126 GLU CA 1 126 GLU CB 1 126 GLU CG  -120.00    0.00  -49.08  -49.08  -49.08      . . 0 "[ ]" 
       78 . 1 132 ASP N 1 132 ASP CA 1 132 ASP CB 1 132 ASP CG  -120.00    0.00  -91.76  -91.76  -91.76      . . 0 "[ ]" 
       79 . 1 143 ASN N 1 143 ASN CA 1 143 ASN CB 1 143 ASN CG     0.00  120.00   72.85   72.85   72.85      . . 0 "[ ]" 
       80 . 1 144 ASN N 1 144 ASN CA 1 144 ASN CB 1 144 ASN CG  -120.00    0.00  -78.23  -78.23  -78.23      . . 0 "[ ]" 
       81 . 1 148 ILE N 1 148 ILE CA 1 148 ILE CB 1 148 ILE CG1 -120.00    0.00  -84.53  -84.53  -84.53      . . 0 "[ ]" 
       82 . 1 149 ASP N 1 149 ASP CA 1 149 ASP CB 1 149 ASP CG     0.00  120.00   47.87   47.87   47.87      . . 0 "[ ]" 
       83 . 1 150 TYR N 1 150 TYR CA 1 150 TYR CB 1 150 TYR CG   120.00 -120.00 -179.88 -179.88 -179.88      . . 0 "[ ]" 
       84 . 1 151 ASP N 1 151 ASP CA 1 151 ASP CB 1 151 ASP CG  -120.00    0.00  -44.07  -44.07  -44.07      . . 0 "[ ]" 
       85 . 1 153 PHE N 1 153 PHE CA 1 153 PHE CB 1 153 PHE CG   120.00 -120.00  173.46  173.46  173.46      . . 0 "[ ]" 
       86 . 1 154 LEU N 1 154 LEU CA 1 154 LEU CB 1 154 LEU CG  -120.00    0.00 -113.24 -113.24 -113.24      . . 0 "[ ]" 
       87 . 1 160 VAL N 1 160 VAL CA 1 160 VAL CB 1 160 VAL CG1  120.00 -120.00 -121.00 -121.00 -121.00      . . 0 "[ ]" 
    stop_

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