NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing in_recoord in_dress stage program type subtype subsubtype
469330 1af8 cing recoord dress 4-filtered-FRED Wattos check violation dihedral angle


data_1af8


save_distance_constraint_statistics_1
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              94
    _TA_constraint_stats_list.Viol_count                    143
    _TA_constraint_stats_list.Viol_total                    1945.67
    _TA_constraint_stats_list.Viol_max                      2.40
    _TA_constraint_stats_list.Viol_rms                      0.19
    _TA_constraint_stats_list.Viol_average_all_restraints   0.04
    _TA_constraint_stats_list.Viol_average_violations_only  0.57
    _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  1 MET C  1  2 ALA N  1  2 ALA CA 1  2 ALA C   -150.00  -30.00 -124.52 -136.92 -139.51 0.21  3 0 "[    .    1    .    2    ]" 
        2 . 1  2 ALA C  1  3 THR N  1  3 THR CA 1  3 THR C   -160.00  -80.00 -129.86 -138.47 -146.92 0.30  6 0 "[    .    1    .    2    ]" 
        3 . 1  3 THR C  1  4 LEU N  1  4 LEU CA 1  4 LEU C   -160.00  -80.00 -113.28 -158.63  -81.84    .  . 0 "[    .    1    .    2    ]" 
        4 . 1  4 LEU C  1  5 LEU N  1  5 LEU CA 1  5 LEU C   -150.00  -90.00 -100.22 -150.37  -88.77 1.23 14 0 "[    .    1    .    2    ]" 
        5 . 1  5 LEU C  1  6 THR N  1  6 THR CA 1  6 THR C   -130.00  -50.00 -116.23  -93.85 -120.46 2.04 17 0 "[    .    1    .    2    ]" 
        6 . 1  6 THR C  1  7 THR N  1  7 THR CA 1  7 THR C    -90.00  -30.00  -57.31  -52.58  -54.64    .  . 0 "[    .    1    .    2    ]" 
        7 . 1  7 THR C  1  8 ASP N  1  8 ASP CA 1  8 ASP C    -90.00  -30.00  -57.89  -56.95  -57.62    .  . 0 "[    .    1    .    2    ]" 
        8 . 1  8 ASP C  1  9 ASP N  1  9 ASP CA 1  9 ASP C    -90.00  -30.00  -65.48  -73.97  -60.77    .  . 0 "[    .    1    .    2    ]" 
        9 . 1  9 ASP C  1 10 LEU N  1 10 LEU CA 1 10 LEU C    -90.00  -30.00  -58.18  -54.61  -56.64    .  . 0 "[    .    1    .    2    ]" 
       10 . 1 10 LEU C  1 11 ARG N  1 11 ARG CA 1 11 ARG C    -90.00  -30.00  -63.08  -77.75  -55.36    .  . 0 "[    .    1    .    2    ]" 
       11 . 1 11 ARG C  1 12 ARG N  1 12 ARG CA 1 12 ARG C    -90.00  -30.00  -57.83  -57.74  -58.76    .  . 0 "[    .    1    .    2    ]" 
       12 . 1 12 ARG C  1 13 ALA N  1 13 ALA CA 1 13 ALA C    -90.00  -30.00  -76.16  -84.59  -60.11    .  . 0 "[    .    1    .    2    ]" 
       13 . 1 13 ALA C  1 14 LEU N  1 14 LEU CA 1 14 LEU C    -90.00  -30.00  -76.28  -65.08  -70.96    .  . 0 "[    .    1    .    2    ]" 
       14 . 1 14 LEU C  1 15 VAL N  1 15 VAL CA 1 15 VAL C    -90.00  -30.00  -83.94  -90.29  -73.80 0.29 16 0 "[    .    1    .    2    ]" 
       15 . 1 15 VAL C  1 16 GLU N  1 16 GLU CA 1 16 GLU C    -90.00  -30.00  -60.21  -67.72  -56.27    .  . 0 "[    .    1    .    2    ]" 
       16 . 1 16 GLU C  1 17 CYS N  1 17 CYS CA 1 17 CYS C    -90.00  -30.00  -73.00  -71.96  -78.22 2.09  7 0 "[    .    1    .    2    ]" 
       17 . 1 17 CYS C  1 18 ALA N  1 18 ALA CA 1 18 ALA C   -150.00  -30.00  -97.71 -114.41 -124.52 0.43 14 0 "[    .    1    .    2    ]" 
       18 . 1 21 THR C  1 22 ASP N  1 22 ASP CA 1 22 ASP C   -150.00  -90.00  -99.50 -121.75  -88.38 1.62  4 0 "[    .    1    .    2    ]" 
       19 . 1 24 THR C  1 25 ASP N  1 25 ASP CA 1 25 ASP C   -150.00  -90.00 -122.19 -151.64  -88.73 1.64  2 0 "[    .    1    .    2    ]" 
       20 . 1 25 ASP C  1 26 LEU N  1 26 LEU CA 1 26 LEU C   -150.00  -30.00 -111.82 -150.84  -53.96 0.84  9 0 "[    .    1    .    2    ]" 
       21 . 1 26 LEU C  1 27 SER N  1 27 SER CA 1 27 SER C   -150.00  -30.00 -115.55 -123.72 -128.70 1.05 24 0 "[    .    1    .    2    ]" 
       22 . 1 34 ARG C  1 35 PHE N  1 35 PHE CA 1 35 PHE C   -100.00  -20.00  -68.72  -63.33  -70.75 0.76 13 0 "[    .    1    .    2    ]" 
       23 . 1 35 PHE C  1 36 GLU N  1 36 GLU CA 1 36 GLU C   -100.00  -20.00  -85.80 -100.68  -52.82 0.68 12 0 "[    .    1    .    2    ]" 
       24 . 1 37 ASP C  1 38 ILE N  1 38 ILE CA 1 38 ILE C   -150.00  -30.00  -81.47  -72.52  -77.49    .  . 0 "[    .    1    .    2    ]" 
       25 . 1 39 GLY C  1 40 TYR N  1 40 TYR CA 1 40 TYR C   -180.00  -60.00  -90.95 -107.49 -113.38 0.63 21 0 "[    .    1    .    2    ]" 
       26 . 1 40 TYR C  1 41 ASP N  1 41 ASP CA 1 41 ASP C   -180.00  -60.00  -79.56  -65.03  -67.15 0.55  5 0 "[    .    1    .    2    ]" 
       27 . 1 42 SER C  1 43 LEU N  1 43 LEU CA 1 43 LEU C    -90.00  -30.00  -66.58  -76.45  -83.33 2.40  6 0 "[    .    1    .    2    ]" 
       28 . 1 43 LEU C  1 44 ALA N  1 44 ALA CA 1 44 ALA C    -90.00  -30.00  -76.03  -88.35  -89.58 0.34 12 0 "[    .    1    .    2    ]" 
       29 . 1 44 ALA C  1 45 LEU N  1 45 LEU CA 1 45 LEU C    -90.00  -30.00  -76.51  -68.18  -70.03 0.93 11 0 "[    .    1    .    2    ]" 
       30 . 1 45 LEU C  1 46 MET N  1 46 MET CA 1 46 MET C    -90.00  -30.00  -71.71  -86.57  -58.35    .  . 0 "[    .    1    .    2    ]" 
       31 . 1 46 MET C  1 47 GLU N  1 47 GLU CA 1 47 GLU C    -90.00  -30.00  -70.00  -78.36  -58.99    .  . 0 "[    .    1    .    2    ]" 
       32 . 1 47 GLU C  1 48 THR N  1 48 THR CA 1 48 THR C    -90.00  -30.00  -62.82  -73.60  -56.00    .  . 0 "[    .    1    .    2    ]" 
       33 . 1 48 THR C  1 49 ALA N  1 49 ALA CA 1 49 ALA C    -90.00  -30.00  -68.64  -73.98  -76.79    .  . 0 "[    .    1    .    2    ]" 
       34 . 1 49 ALA C  1 50 ALA N  1 50 ALA CA 1 50 ALA C    -90.00  -30.00  -65.83  -80.90  -52.93    .  . 0 "[    .    1    .    2    ]" 
       35 . 1 50 ALA C  1 51 ARG N  1 51 ARG CA 1 51 ARG C    -90.00  -30.00  -73.47  -86.03  -88.17 0.40  6 0 "[    .    1    .    2    ]" 
       36 . 1 51 ARG C  1 52 LEU N  1 52 LEU CA 1 52 LEU C    -90.00  -30.00  -74.79  -90.68  -60.24 0.68 21 0 "[    .    1    .    2    ]" 
       37 . 1 52 LEU C  1 53 GLU N  1 53 GLU CA 1 53 GLU C    -90.00  -30.00  -74.26  -81.12  -86.90 1.09 17 0 "[    .    1    .    2    ]" 
       38 . 1 53 GLU C  1 54 SER N  1 54 SER CA 1 54 SER C   -100.00  -20.00  -86.00 -101.25  -54.26 1.25  4 0 "[    .    1    .    2    ]" 
       39 . 1 54 SER C  1 55 ARG N  1 55 ARG CA 1 55 ARG C   -100.00  -20.00  -65.83  -75.49  -88.96    .  . 0 "[    .    1    .    2    ]" 
       40 . 1 55 ARG C  1 56 TYR N  1 56 TYR CA 1 56 TYR C   -150.00  -30.00  -84.38 -130.69  -59.52    .  . 0 "[    .    1    .    2    ]" 
       41 . 1 57 GLY C  1 58 VAL N  1 58 VAL CA 1 58 VAL C   -180.00  -60.00  -78.41 -107.57  -59.22 0.78 23 0 "[    .    1    .    2    ]" 
       42 . 1 58 VAL C  1 59 SER N  1 59 SER CA 1 59 SER C   -180.00  -60.00 -116.62  179.56  -58.42 1.58  9 0 "[    .    1    .    2    ]" 
       43 . 1 59 SER C  1 60 ILE N  1 60 ILE CA 1 60 ILE C   -160.00  -80.00 -116.54 -159.96  -79.85 0.15  5 0 "[    .    1    .    2    ]" 
       44 . 1 61 PRO C  1 62 ASP N  1 62 ASP CA 1 62 ASP C   -100.00  -20.00  -91.59 -101.63  -60.02 1.63 18 0 "[    .    1    .    2    ]" 
       45 . 1 63 ASP C  1 64 VAL N  1 64 VAL CA 1 64 VAL C   -100.00  -20.00  -64.72  -76.32  -50.85    .  . 0 "[    .    1    .    2    ]" 
       46 . 1 64 VAL C  1 65 ALA N  1 65 ALA CA 1 65 ALA C   -100.00  -20.00  -74.12  -91.59  -56.95    .  . 0 "[    .    1    .    2    ]" 
       47 . 1 66 GLY C  1 67 ARG N  1 67 ARG CA 1 67 ARG C   -160.00  -80.00 -112.89 -138.61  -96.87    .  . 0 "[    .    1    .    2    ]" 
       48 . 1 67 ARG C  1 68 VAL N  1 68 VAL CA 1 68 VAL C    160.00  -40.00  -84.24  -68.98  -72.39    .  . 0 "[    .    1    .    2    ]" 
       49 . 1 68 VAL C  1 69 ASP N  1 69 ASP CA 1 69 ASP C   -160.00  -80.00  -96.90 -113.72  -80.62    .  . 0 "[    .    1    .    2    ]" 
       50 . 1 69 ASP C  1 70 THR N  1 70 THR CA 1 70 THR C   -140.00  -60.00 -113.50 -140.85  -86.21 0.85  6 0 "[    .    1    .    2    ]" 
       51 . 1 71 PRO C  1 72 ARG N  1 72 ARG CA 1 72 ARG C    -90.00  -30.00  -57.66  -68.36  -52.24    .  . 0 "[    .    1    .    2    ]" 
       52 . 1 72 ARG C  1 73 GLU N  1 73 GLU CA 1 73 GLU C    -90.00  -30.00  -69.11  -75.15  -60.36    .  . 0 "[    .    1    .    2    ]" 
       53 . 1 73 GLU C  1 74 LEU N  1 74 LEU CA 1 74 LEU C    -90.00  -30.00  -58.82  -51.98  -54.35    .  . 0 "[    .    1    .    2    ]" 
       54 . 1 74 LEU C  1 75 LEU N  1 75 LEU CA 1 75 LEU C    -90.00  -30.00  -60.37  -70.76  -52.69    .  . 0 "[    .    1    .    2    ]" 
       55 . 1 75 LEU C  1 76 ASP N  1 76 ASP CA 1 76 ASP C    -90.00  -30.00  -64.81  -71.00  -55.75    .  . 0 "[    .    1    .    2    ]" 
       56 . 1 76 ASP C  1 77 LEU N  1 77 LEU CA 1 77 LEU C    -90.00  -30.00  -75.30  -85.43  -61.08    .  . 0 "[    .    1    .    2    ]" 
       57 . 1 77 LEU C  1 78 ILE N  1 78 ILE CA 1 78 ILE C    -90.00  -30.00  -62.93  -73.21  -51.51    .  . 0 "[    .    1    .    2    ]" 
       58 . 1 79 ASN C  1 80 GLY N  1 80 GLY CA 1 80 GLY C    -90.00  -30.00  -67.47  -82.57  -56.41    .  . 0 "[    .    1    .    2    ]" 
       59 . 1 80 GLY C  1 81 ALA N  1 81 ALA CA 1 81 ALA C    -90.00  -30.00  -63.89  -60.39  -61.50    .  . 0 "[    .    1    .    2    ]" 
       60 . 1 81 ALA C  1 82 LEU N  1 82 LEU CA 1 82 LEU C    -90.00  -30.00  -72.69  -78.05  -79.84    .  . 0 "[    .    1    .    2    ]" 
       61 . 1 82 LEU C  1 83 ALA N  1 83 ALA CA 1 83 ALA C    -90.00  -30.00  -64.19  -60.76  -61.40    .  . 0 "[    .    1    .    2    ]" 
       62 . 1 83 ALA C  1 84 GLU N  1 84 GLU CA 1 84 GLU C   -130.00  -30.00  -82.29  -70.41  -75.04    .  . 0 "[    .    1    .    2    ]" 
       63 . 1 84 GLU C  1 85 ALA N  1 85 ALA CA 1 85 ALA C   -130.00  -30.00  -82.55 -112.89  -58.84    .  . 0 "[    .    1    .    2    ]" 
       64 . 1  3 THR N  1  3 THR CA 1  3 THR CB 1  3 THR OG1 -100.00  -20.00  -36.89  -51.04  -24.89    .  . 0 "[    .    1    .    2    ]" 
       65 . 1  7 THR N  1  7 THR CA 1  7 THR CB 1  7 THR OG1 -100.00  -20.00  -54.52  -61.69  -44.80    .  . 0 "[    .    1    .    2    ]" 
       66 . 1  9 ASP N  1  9 ASP CA 1  9 ASP CB 1  9 ASP CG   140.00 -140.00 -158.72 -172.37 -139.79 0.21 14 0 "[    .    1    .    2    ]" 
       67 . 1 11 ARG N  1 11 ARG CA 1 11 ARG CB 1 11 ARG CG   140.00 -140.00 -144.79 -141.63 -142.65 0.21  2 0 "[    .    1    .    2    ]" 
       68 . 1 14 LEU N  1 14 LEU CA 1 14 LEU CB 1 14 LEU CG  -100.00  -20.00  -88.73  -89.15  -89.81    .  . 0 "[    .    1    .    2    ]" 
       69 . 1 15 VAL N  1 15 VAL CA 1 15 VAL CB 1 15 VAL CG1  140.00 -140.00 -173.14 -175.10 -171.20    .  . 0 "[    .    1    .    2    ]" 
       70 . 1 17 CYS N  1 17 CYS CA 1 17 CYS CB 1 17 CYS SG  -100.00  -20.00  -74.16  -92.74  -54.51    .  . 0 "[    .    1    .    2    ]" 
       71 . 1 21 THR N  1 21 THR CA 1 21 THR CB 1 21 THR OG1  140.00 -140.00  173.09 -163.41  174.59    .  . 0 "[    .    1    .    2    ]" 
       72 . 1 24 THR N  1 24 THR CA 1 24 THR CB 1 24 THR OG1 -100.00  -20.00  -30.23  -62.51  -19.82 0.18 10 0 "[    .    1    .    2    ]" 
       73 . 1 30 PHE N  1 30 PHE CA 1 30 PHE CB 1 30 PHE CG    20.00  100.00   66.36   37.55  102.15 2.15 14 0 "[    .    1    .    2    ]" 
       74 . 1 31 LEU N  1 31 LEU CA 1 31 LEU CB 1 31 LEU CG  -100.00  -20.00  -61.10  -71.71  -54.15    .  . 0 "[    .    1    .    2    ]" 
       75 . 1 32 ASP N  1 32 ASP CA 1 32 ASP CB 1 32 ASP CG  -100.00  -20.00  -80.91  -70.89  -78.03    .  . 0 "[    .    1    .    2    ]" 
       76 . 1 34 ARG N  1 34 ARG CA 1 34 ARG CB 1 34 ARG CG   130.00 -130.00 -165.22 -176.44 -140.87    .  . 0 "[    .    1    .    2    ]" 
       77 . 1 35 PHE N  1 35 PHE CA 1 35 PHE CB 1 35 PHE CG  -100.00  -20.00  -85.52  -94.70  -69.47    .  . 0 "[    .    1    .    2    ]" 
       78 . 1 37 ASP N  1 37 ASP CA 1 37 ASP CB 1 37 ASP CG   140.00 -140.00 -160.16 -173.51 -140.00    .  . 0 "[    .    1    .    2    ]" 
       79 . 1 41 ASP N  1 41 ASP CA 1 41 ASP CB 1 41 ASP CG    20.00  100.00   48.64   52.11   49.63    .  . 0 "[    .    1    .    2    ]" 
       80 . 1 45 LEU N  1 45 LEU CA 1 45 LEU CB 1 45 LEU CG    20.00  100.00   61.70   50.26   99.80    .  . 0 "[    .    1    .    2    ]" 
       81 . 1 46 MET N  1 46 MET CA 1 46 MET CB 1 46 MET CG   130.00 -130.00 -164.00 -158.28 -163.37    .  . 0 "[    .    1    .    2    ]" 
       82 . 1 48 THR N  1 48 THR CA 1 48 THR CB 1 48 THR OG1 -110.00  -10.00  -50.68  -49.29  -49.79    .  . 0 "[    .    1    .    2    ]" 
       83 . 1 56 TYR N  1 56 TYR CA 1 56 TYR CB 1 56 TYR CG   -90.00  -30.00  -69.55  -72.98  -79.15 1.32  1 0 "[    .    1    .    2    ]" 
       84 . 1 58 VAL N  1 58 VAL CA 1 58 VAL CB 1 58 VAL CG1   20.00  100.00   60.60   40.23   82.50    .  . 0 "[    .    1    .    2    ]" 
       85 . 1 62 ASP N  1 62 ASP CA 1 62 ASP CB 1 62 ASP CG  -100.00  -20.00  -83.37 -100.01  -61.21 0.01 21 0 "[    .    1    .    2    ]" 
       86 . 1 64 VAL N  1 64 VAL CA 1 64 VAL CB 1 64 VAL CG1   20.00  100.00   63.23   62.04   64.45    .  . 0 "[    .    1    .    2    ]" 
       87 . 1 68 VAL N  1 68 VAL CA 1 68 VAL CB 1 68 VAL CG1   40.00   80.00   63.64   60.54   68.47    .  . 0 "[    .    1    .    2    ]" 
       88 . 1 70 THR N  1 70 THR CA 1 70 THR CB 1 70 THR OG1   20.00  100.00   33.64   27.66   26.58    .  . 0 "[    .    1    .    2    ]" 
       89 . 1 72 ARG N  1 72 ARG CA 1 72 ARG CB 1 72 ARG CG   140.00 -140.00 -160.06 -151.04 -153.28    .  . 0 "[    .    1    .    2    ]" 
       90 . 1 75 LEU N  1 75 LEU CA 1 75 LEU CB 1 75 LEU CG   140.00 -140.00 -179.62 -176.36 -176.94    .  . 0 "[    .    1    .    2    ]" 
       91 . 1 78 ILE N  1 78 ILE CA 1 78 ILE CB 1 78 ILE CG1 -100.00  -20.00  -56.37  -58.12  -58.99    .  . 0 "[    .    1    .    2    ]" 
       92 . 1 79 ASN N  1 79 ASN CA 1 79 ASN CB 1 79 ASN CG   140.00 -140.00 -153.28 -172.44 -139.12 0.88  3 0 "[    .    1    .    2    ]" 
       93 . 1 14 LEU CA 1 14 LEU CB 1 14 LEU CG 1 14 LEU CD1  130.00 -130.00  148.13  144.48  143.62    .  . 0 "[    .    1    .    2    ]" 
       94 . 1 31 LEU CA 1 31 LEU CB 1 31 LEU CG 1 31 LEU CD1  130.00 -130.00  161.85  174.48  169.86    .  . 0 "[    .    1    .    2    ]" 
    stop_

save_



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Contact the webmaster for help, if required. Sunday, May 27, 2018 4:46:21 AM CDT (wattos1)