NMR Restraints Grid

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

image mrblock_id pdb_id cing in_recoord stage program type subtype subsubtype
469574 1ah9 cing recoord 4-filtered-FRED Wattos check violation dihedral angle


data_1ah9


save_distance_constraint_statistics_1
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              78
    _TA_constraint_stats_list.Viol_count                    197
    _TA_constraint_stats_list.Viol_total                    35773.04
    _TA_constraint_stats_list.Viol_max                      37.94
    _TA_constraint_stats_list.Viol_rms                      5.26
    _TA_constraint_stats_list.Viol_average_all_restraints   1.27
    _TA_constraint_stats_list.Viol_average_violations_only  9.56
    _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 12 VAL N 1 12 VAL CA 1 12 VAL CB 1 12 VAL CG2 -120.00    0.00  -56.88  -54.94  -55.75     .  .  0 "[    .    1    .    ]" 
        2 . 1 23 VAL N 1 23 VAL CA 1 23 VAL CB 1 23 VAL CG2 -120.00    0.00  -35.70  -41.33  -32.89     .  .  0 "[    .    1    .    ]" 
        3 . 1 30 VAL N 1 30 VAL CA 1 30 VAL CB 1 30 VAL CG2 -120.00    0.00  -73.09  -77.21  -67.33     .  .  0 "[    .    1    .    ]" 
        4 . 1 31 VAL N 1 31 VAL CA 1 31 VAL CB 1 31 VAL CG2    0.00  120.00   57.78   62.36   60.75     .  .  0 "[    .    1    .    ]" 
        5 . 1 52 VAL N 1 52 VAL CA 1 52 VAL CB 1 52 VAL CG2    0.00  120.00   51.75   42.58   41.60     .  .  0 "[    .    1    .    ]" 
        6 . 1 54 VAL N 1 54 VAL CA 1 54 VAL CB 1 54 VAL CG2 -120.00    0.00  -32.89  -17.01  -18.52     .  .  0 "[    .    1    .    ]" 
        7 . 1 67 VAL N 1 67 VAL CA 1 67 VAL CB 1 67 VAL CG2    0.00  120.00   50.17   50.82   49.75     .  .  0 "[    .    1    .    ]" 
        8 . 1  2 LYS C 1  3 GLU N  1  3 GLU CA 1  3 GLU C   -160.00  -80.00  -95.84 -130.46  -79.44  0.56 12  0 "[    .    1    .    ]" 
        9 . 1  6 ILE C 1  7 GLU N  1  7 GLU CA 1  7 GLU C   -160.00  -80.00  -98.48 -113.78  -88.56     .  .  0 "[    .    1    .    ]" 
       10 . 1 11 THR C 1 12 VAL N  1 12 VAL CA 1 12 VAL C    -90.00  -40.00  -63.56  -59.22  -60.06     .  .  0 "[    .    1    .    ]" 
       11 . 1 14 GLU C 1 15 THR N  1 15 THR CA 1 15 THR C   -160.00  -80.00 -101.16 -108.89  -92.88     .  .  0 "[    .    1    .    ]" 
       12 . 1 15 THR C 1 16 LEU N  1 16 LEU CA 1 16 LEU C   -160.00  -80.00  -78.30  -77.32  -78.47  5.94 12  1 "[    .    1 +  .    ]" 
       13 . 1 19 THR C 1 20 MET N  1 20 MET CA 1 20 MET C   -140.00 -100.00 -121.27 -130.23 -113.98     .  .  0 "[    .    1    .    ]" 
       14 . 1 20 MET C 1 21 PHE N  1 21 PHE CA 1 21 PHE C   -160.00  -80.00 -141.62 -132.77 -140.68     .  .  0 "[    .    1    .    ]" 
       15 . 1 21 PHE C 1 22 ARG N  1 22 ARG CA 1 22 ARG C   -160.00  -80.00  -86.06  -93.89  -83.28     .  .  0 "[    .    1    .    ]" 
       16 . 1 22 ARG C 1 23 VAL N  1 23 VAL CA 1 23 VAL C   -160.00  -80.00 -101.82  -96.30  -98.57     .  .  0 "[    .    1    .    ]" 
       17 . 1 24 GLU C 1 25 LEU N  1 25 LEU CA 1 25 LEU C    -90.00  -40.00  -65.11  -79.84  -48.80     .  .  0 "[    .    1    .    ]" 
       18 . 1 25 LEU C 1 26 GLU N  1 26 GLU CA 1 26 GLU C    -90.00  -40.00  -68.29  -75.43  -62.60     .  .  0 "[    .    1    .    ]" 
       19 . 1 29 HIS C 1 30 VAL N  1 30 VAL CA 1 30 VAL C   -160.00  -80.00  -85.99  -93.44  -81.53     .  .  0 "[    .    1    .    ]" 
       20 . 1 30 VAL C 1 31 VAL N  1 31 VAL CA 1 31 VAL C   -160.00  -80.00 -122.51 -112.70 -119.54     .  .  0 "[    .    1    .    ]" 
       21 . 1 31 VAL C 1 32 THR N  1 32 THR CA 1 32 THR C   -160.00  -80.00  -94.89 -112.04  -86.79     .  .  0 "[    .    1    .    ]" 
       22 . 1 32 THR C 1 33 ALA N  1 33 ALA CA 1 33 ALA C   -160.00  -80.00 -141.75 -137.36 -138.93     .  .  0 "[    .    1    .    ]" 
       23 . 1 33 ALA C 1 34 HIS N  1 34 HIS CA 1 34 HIS C   -160.00  -80.00 -111.14 -112.04 -112.60     .  .  0 "[    .    1    .    ]" 
       24 . 1 35 ILE C 1 36 SER N  1 36 SER CA 1 36 SER C   -160.00  -80.00  -82.09 -103.38  -72.97  7.03 12  4 "[    .    1 + **   -]" 
       25 . 1 37 GLY C 1 38 LYS N  1 38 LYS CA 1 38 LYS C    -90.00  -40.00  -63.18  -95.31  -45.36  5.31  6  1 "[    .+   1    .    ]" 
       26 . 1 39 MET C 1 40 ARG N  1 40 ARG CA 1 40 ARG C    -90.00  -40.00  -42.32  -37.97  -38.43  4.42  6  0 "[    .    1    .    ]" 
       27 . 1 40 ARG C 1 41 LYS N  1 41 LYS CA 1 41 LYS C    -90.00  -40.00  -92.68  -94.47  -96.76  8.02  1  3 "[+   *    -    .    ]" 
       28 . 1 43 TYR C 1 44 ILE N  1 44 ILE CA 1 44 ILE C   -160.00  -80.00  -78.97  -76.39  -82.07 12.43  4 13 "[ -*+.* **** *****  ]" 
       29 . 1 45 ARG C 1 46 ILE N  1 46 ILE CA 1 46 ILE C   -160.00  -80.00 -123.80 -148.73  -75.57  4.43  4  0 "[    .    1    .    ]" 
       30 . 1 46 ILE C 1 47 LEU N  1 47 LEU CA 1 47 LEU C   -160.00  -80.00 -112.31 -116.39 -121.44     .  .  0 "[    .    1    .    ]" 
       31 . 1 47 LEU C 1 48 THR N  1 48 THR CA 1 48 THR C    -90.00  -40.00  -71.11  -71.58  -72.67     .  .  0 "[    .    1    .    ]" 
       32 . 1 49 GLY C 1 50 ASP N  1 50 ASP CA 1 50 ASP C    -90.00  -40.00  -90.14  -96.62  -60.55  6.62 13  1 "[    .    1  + .    ]" 
       33 . 1 52 VAL C 1 53 THR N  1 53 THR CA 1 53 THR C   -160.00  -80.00 -128.36 -150.40  -94.42     .  .  0 "[    .    1    .    ]" 
       34 . 1 53 THR C 1 54 VAL N  1 54 VAL CA 1 54 VAL C   -160.00  -80.00 -117.82 -158.44  -75.04  4.96  5  0 "[    .    1    .    ]" 
       35 . 1 58 PRO C 1 59 TYR N  1 59 TYR CA 1 59 TYR C   -160.00  -80.00  -90.79 -110.75  -77.50  2.50 12  0 "[    .    1    .    ]" 
       36 . 1 60 ASP C 1 61 LEU N  1 61 LEU CA 1 61 LEU C    -90.00  -40.00  -76.06  -70.89  -73.16     .  .  0 "[    .    1    .    ]" 
       37 . 1 62 SER C 1 63 LYS N  1 63 LYS CA 1 63 LYS C   -160.00  -80.00 -134.02 -143.48 -122.73     .  .  0 "[    .    1    .    ]" 
       38 . 1 64 GLY C 1 65 ARG N  1 65 ARG CA 1 65 ARG C   -160.00  -80.00 -157.91 -161.95 -162.69  3.30 11  0 "[    .    1    .    ]" 
       39 . 1 66 ILE C 1 67 VAL N  1 67 VAL CA 1 67 VAL C    -90.00  -40.00  -88.61 -102.23  -69.45 12.23 19  6 "[    . ** *   *-   +]" 
       40 . 1  3 GLU C 1  4 ASP N  1  4 ASP CA 1  4 ASP C   -180.00  -50.00 -102.58 -148.78  -66.19     .  .  0 "[    .    1    .    ]" 
       41 . 1  4 ASP C 1  5 ASN N  1  5 ASN CA 1  5 ASN C   -180.00  -50.00  -78.45 -157.14  -49.30  0.70 16  0 "[    .    1    .    ]" 
       42 . 1  5 ASN C 1  6 ILE N  1  6 ILE CA 1  6 ILE C   -180.00  -55.00  -94.76  -91.33  -92.30     .  .  0 "[    .    1    .    ]" 
       43 . 1  7 GLU C 1  8 MET N  1  8 MET CA 1  8 MET C   -180.00  -55.00 -164.13 -172.62 -152.95     .  .  0 "[    .    1    .    ]" 
       44 . 1  8 MET C 1  9 GLN N  1  9 GLN CA 1  9 GLN C   -180.00  -45.00 -106.04 -143.13  -69.68     .  .  0 "[    .    1    .    ]" 
       45 . 1 12 VAL C 1 13 LEU N  1 13 LEU CA 1 13 LEU C   -180.00  -50.00  -84.50  -92.85  -99.51     .  .  0 "[    .    1    .    ]" 
       46 . 1 13 LEU C 1 14 GLU N  1 14 GLU CA 1 14 GLU C   -180.00  -55.00 -137.10 -148.47 -122.56     .  .  0 "[    .    1    .    ]" 
       47 . 1 18 ASN C 1 19 THR N  1 19 THR CA 1 19 THR C   -180.00  -50.00 -157.05 -153.03 -155.94     .  .  0 "[    .    1    .    ]" 
       48 . 1 23 VAL C 1 24 GLU N  1 24 GLU CA 1 24 GLU C   -180.00  -55.00  -90.68  -98.35  -82.87     .  .  0 "[    .    1    .    ]" 
       49 . 1 26 GLU C 1 27 ASN N  1 27 ASN CA 1 27 ASN C   -180.00  -40.00  -87.47  -74.58  -75.60     .  .  0 "[    .    1    .    ]" 
       50 . 1 28 GLY C 1 29 HIS N  1 29 HIS CA 1 29 HIS C   -180.00  -50.00  -92.09 -125.94  -75.17     .  .  0 "[    .    1    .    ]" 
       51 . 1 34 HIS C 1 35 ILE N  1 35 ILE CA 1 35 ILE C   -180.00  -50.00  -80.65 -115.10  -64.31     .  .  0 "[    .    1    .    ]" 
       52 . 1 38 LYS C 1 39 MET N  1 39 MET CA 1 39 MET C   -180.00  -45.00  -72.53  -69.46  -70.11     .  .  0 "[    .    1    .    ]" 
       53 . 1 41 LYS C 1 42 ASN N  1 42 ASN CA 1 42 ASN C   -180.00  -60.00 -123.65 -168.12  -89.16     .  .  0 "[    .    1    .    ]" 
       54 . 1 42 ASN C 1 43 TYR N  1 43 TYR CA 1 43 TYR C   -180.00  -50.00  -85.03 -119.61  -45.74  4.26  1  0 "[    .    1    .    ]" 
       55 . 1 44 ILE C 1 45 ARG N  1 45 ARG CA 1 45 ARG C   -180.00  -50.00 -109.27 -147.85  -40.51  9.49 14  3 "[   -.    *   +.    ]" 
       56 . 1 50 ASP C 1 51 LYS N  1 51 LYS CA 1 51 LYS C   -180.00  -50.00  -87.61  -97.59  -81.60     .  .  0 "[    .    1    .    ]" 
       57 . 1 54 VAL C 1 55 GLU N  1 55 GLU CA 1 55 GLU C   -180.00  -55.00  -80.98  -88.40  -76.77     .  .  0 "[    .    1    .    ]" 
       58 . 1 55 GLU C 1 56 LEU N  1 56 LEU CA 1 56 LEU C   -180.00  -50.00 -126.08 -108.28 -111.85     .  .  0 "[    .    1    .    ]" 
       59 . 1 56 LEU C 1 57 THR N  1 57 THR CA 1 57 THR C   -180.00  -50.00 -121.78 -161.15  -90.41     .  .  0 "[    .    1    .    ]" 
       60 . 1 59 TYR C 1 60 ASP N  1 60 ASP CA 1 60 ASP C   -180.00  -55.00  -98.90  -96.86  -99.66     .  .  0 "[    .    1    .    ]" 
       61 . 1 61 LEU C 1 62 SER N  1 62 SER CA 1 62 SER C   -180.00  -55.00  -77.48 -106.92  -65.69     .  .  0 "[    .    1    .    ]" 
       62 . 1 69 ARG C 1 70 SER N  1 70 SER CA 1 70 SER C   -180.00  -45.00 -123.63  -84.28  -94.39     .  .  0 "[    .    1    .    ]" 
       63 . 1 70 SER C 1 71 ARG N  1 71 ARG CA 1 71 ARG C   -180.00  -55.00 -100.26 -144.65  -59.69     .  .  0 "[    .    1    .    ]" 
       64 . 1  7 GLU N 1  7 GLU CA 1  7 GLU CB 1  7 GLU CG    15.00  105.00   55.68   45.61   64.79     .  .  0 "[    .    1    .    ]" 
       65 . 1  8 MET N 1  8 MET CA 1  8 MET CB 1  8 MET CG   135.00 -135.00  175.91  169.55 -175.33     .  .  0 "[    .    1    .    ]" 
       66 . 1  9 GLN N 1  9 GLN CA 1  9 GLN CB 1  9 GLN CG  -105.00  -15.00  -64.29   21.31   19.41 37.94  2 12 "[*+* **-**1* **. *  ]" 
       67 . 1 13 LEU N 1 13 LEU CA 1 13 LEU CB 1 13 LEU CG  -105.00  -15.00  -63.79  -58.53  -60.32     .  .  0 "[    .    1    .    ]" 
       68 . 1 16 LEU N 1 16 LEU CA 1 16 LEU CB 1 16 LEU CG   135.00 -135.00 -102.69 -107.61 -110.56 36.18 15 19  [-*************+****]  
       69 . 1 18 ASN N 1 18 ASN CA 1 18 ASN CB 1 18 ASN CG  -105.00  -15.00  -72.75  -69.57  -71.70     .  .  0 "[    .    1    .    ]" 
       70 . 1 21 PHE N 1 21 PHE CA 1 21 PHE CB 1 21 PHE CG  -105.00  -15.00  -56.52  -58.97  -52.64     .  .  0 "[    .    1    .    ]" 
       71 . 1 25 LEU N 1 25 LEU CA 1 25 LEU CB 1 25 LEU CG   135.00 -135.00 -132.36 -104.64 -104.92 30.36  2 19  [*+-****************]  
       72 . 1 26 GLU N 1 26 GLU CA 1 26 GLU CB 1 26 GLU CG    15.00  105.00   64.55   48.99   79.94     .  .  0 "[    .    1    .    ]" 
       73 . 1 34 HIS N 1 34 HIS CA 1 34 HIS CB 1 34 HIS CG    15.00  105.00   31.83   21.19   18.52     .  .  0 "[    .    1    .    ]" 
       74 . 1 36 SER N 1 36 SER CA 1 36 SER CB 1 36 SER OG    15.00  105.00   71.72   51.24  106.32  1.32 12  0 "[    .    1    .    ]" 
       75 . 1 39 MET N 1 39 MET CA 1 39 MET CB 1 39 MET CG    15.00  105.00   29.36   10.03   49.50  4.97  4  0 "[    .    1    .    ]" 
       76 . 1 41 LYS N 1 41 LYS CA 1 41 LYS CB 1 41 LYS CG  -105.00  -15.00  -79.44  -81.50  -83.76  6.70  7  1 "[    . +  1    .    ]" 
       77 . 1 55 GLU N 1 55 GLU CA 1 55 GLU CB 1 55 GLU CG   135.00 -135.00 -157.09 -162.84 -150.49     .  .  0 "[    .    1    .    ]" 
       78 . 1 65 ARG N 1 65 ARG CA 1 65 ARG CB 1 65 ARG CG    15.00  105.00   80.06   69.92   64.57  2.78 19  0 "[    .    1    .    ]" 
    stop_

save_



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