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
400820 1v5q 10109 cing 4-filtered-FRED Wattos check violation dihedral angle


data_1v5q


save_distance_constraint_statistics_1
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              90
    _TA_constraint_stats_list.Viol_count                    71
    _TA_constraint_stats_list.Viol_total                    491.21
    _TA_constraint_stats_list.Viol_max                      1.64
    _TA_constraint_stats_list.Viol_rms                      0.09
    _TA_constraint_stats_list.Viol_average_all_restraints   0.01
    _TA_constraint_stats_list.Viol_average_violations_only  0.35
    _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 PHI 1  11 VAL C 1  12 VAL N  1  12 VAL CA 1  12 VAL C -135.20  -75.20  -94.19  -79.96  -80.75    .  . 0 "[    .    1    .    2]" 
        2 PSI 1  12 VAL N 1  12 VAL CA 1  12 VAL C  1  13 HIS N  103.10  163.10  162.99  161.49  164.00 0.90 16 0 "[    .    1    .    2]" 
        3 PHI 1  12 VAL C 1  13 HIS N  1  13 HIS CA 1  13 HIS C -132.40  -72.40 -108.32 -126.20  -95.49    .  . 0 "[    .    1    .    2]" 
        4 PSI 1  13 HIS N 1  13 HIS CA 1  13 HIS C  1  14 THR N  106.80  166.80  165.37  166.62  166.33 0.34 16 0 "[    .    1    .    2]" 
        5 PHI 1  13 HIS C 1  14 THR N  1  14 THR CA 1  14 THR C -133.40  -73.40 -128.04 -132.87 -118.38    .  . 0 "[    .    1    .    2]" 
        6 PSI 1  14 THR N 1  14 THR CA 1  14 THR C  1  15 GLU N  103.40  163.40  142.62  155.34  150.30    .  . 0 "[    .    1    .    2]" 
        7 PHI 1  14 THR C 1  15 GLU N  1  15 GLU CA 1  15 GLU C -166.60 -106.60 -118.42 -131.43 -107.76    .  . 0 "[    .    1    .    2]" 
        8 PSI 1  15 GLU N 1  15 GLU CA 1  15 GLU C  1  16 THR N  126.30 -173.70  156.93  142.87 -173.98    .  . 0 "[    .    1    .    2]" 
        9 PHI 1  15 GLU C 1  16 THR N  1  16 THR CA 1  16 THR C -153.60  -93.60 -112.81 -119.70 -130.80    .  . 0 "[    .    1    .    2]" 
       10 PSI 1  16 THR N 1  16 THR CA 1  16 THR C  1  17 THR N  116.40  176.40  146.24  143.80  140.83    .  . 0 "[    .    1    .    2]" 
       11 PHI 1  16 THR C 1  17 THR N  1  17 THR CA 1  17 THR C -163.00 -103.00 -125.05 -140.09 -112.31    .  . 0 "[    .    1    .    2]" 
       12 PSI 1  17 THR N 1  17 THR CA 1  17 THR C  1  18 GLU N  114.00  174.00  149.78  146.16  142.85    .  . 0 "[    .    1    .    2]" 
       13 PHI 1  17 THR C 1  18 GLU N  1  18 GLU CA 1  18 GLU C -144.80  -84.80 -108.41 -123.74  -95.58    .  . 0 "[    .    1    .    2]" 
       14 PSI 1  18 GLU N 1  18 GLU CA 1  18 GLU C  1  19 VAL N  107.90  167.90  118.60  111.90  126.12    .  . 0 "[    .    1    .    2]" 
       15 PHI 1  18 GLU C 1  19 VAL N  1  19 VAL CA 1  19 VAL C -155.30  -95.30 -101.44 -115.12  -95.02 0.28 15 0 "[    .    1    .    2]" 
       16 PSI 1  19 VAL N 1  19 VAL CA 1  19 VAL C  1  20 VAL N  101.10  161.10  125.27  107.74  151.56    .  . 0 "[    .    1    .    2]" 
       17 PHI 1  19 VAL C 1  20 VAL N  1  20 VAL CA 1  20 VAL C -134.50  -74.50 -110.44 -102.21 -104.22    .  . 0 "[    .    1    .    2]" 
       18 PSI 1  20 VAL N 1  20 VAL CA 1  20 VAL C  1  21 LEU N   99.80  159.80  108.10  113.77  108.68 0.56 11 0 "[    .    1    .    2]" 
       19 PHI 1  30 GLY C 1  31 ILE N  1  31 ILE CA 1  31 ILE C -158.10  -98.10 -134.10 -145.89 -122.97    .  . 0 "[    .    1    .    2]" 
       20 PSI 1  31 ILE N 1  31 ILE CA 1  31 ILE C  1  32 GLN N  125.00 -175.00  143.98  135.45  149.18    .  . 0 "[    .    1    .    2]" 
       21 PHI 1  31 ILE C 1  32 GLN N  1  32 GLN CA 1  32 GLN C -149.70  -89.70 -125.90 -134.83 -117.97    .  . 0 "[    .    1    .    2]" 
       22 PSI 1  32 GLN N 1  32 GLN CA 1  32 GLN C  1  33 LEU N  114.20  174.20  138.64  141.07  140.44    .  . 0 "[    .    1    .    2]" 
       23 PHI 1  32 GLN C 1  33 LEU N  1  33 LEU CA 1  33 LEU C -146.60  -86.60 -107.14 -107.20 -110.27    .  . 0 "[    .    1    .    2]" 
       24 PSI 1  33 LEU N 1  33 LEU CA 1  33 LEU C  1  34 GLN N  106.00  166.00  160.18  162.45  160.91 1.06 15 0 "[    .    1    .    2]" 
       25 PHI 1  33 LEU C 1  34 GLN N  1  34 GLN CA 1  34 GLN C -161.30 -101.30 -114.17 -107.15 -110.37    .  . 0 "[    .    1    .    2]" 
       26 PSI 1  34 GLN N 1  34 GLN CA 1  34 GLN C  1  35 GLY N  111.90  171.90  148.86  144.26  139.38    .  . 0 "[    .    1    .    2]" 
       27 PHI 1  50 SER C 1  51 TYR N  1  51 TYR CA 1  51 TYR C -153.30  -93.30 -145.56 -144.45 -146.36    .  . 0 "[    .    1    .    2]" 
       28 PSI 1  51 TYR N 1  51 TYR CA 1  51 TYR C  1  52 ILE N  108.50  168.50  157.43  156.72  155.82    .  . 0 "[    .    1    .    2]" 
       29 PHI 1  51 TYR C 1  52 ILE N  1  52 ILE CA 1  52 ILE C -139.20  -79.20 -124.68 -135.41 -113.64    .  . 0 "[    .    1    .    2]" 
       30 PSI 1  52 ILE N 1  52 ILE CA 1  52 ILE C  1  53 GLU N   89.40  149.40  109.04  104.46  112.32    .  . 0 "[    .    1    .    2]" 
       31 PHI 1  52 ILE C 1  53 GLU N  1  53 GLU CA 1  53 GLU C -110.30  -50.30  -50.46  -49.99  -49.99 0.51 18 0 "[    .    1    .    2]" 
       32 PSI 1  53 GLU N 1  53 GLU CA 1  53 GLU C  1  54 ALA N   98.80  158.80  152.95  149.16  158.73    .  . 0 "[    .    1    .    2]" 
       33 PHI 1  57 PRO C 1  58 ALA N  1  58 ALA CA 1  58 ALA C  -97.50  -37.50  -73.18  -78.82  -69.30    .  . 0 "[    .    1    .    2]" 
       34 PSI 1  58 ALA N 1  58 ALA CA 1  58 ALA C  1  59 GLU N  -74.40  -14.40  -27.67  -43.26  -22.61    .  . 0 "[    .    1    .    2]" 
       35 PHI 1  58 ALA C 1  59 GLU N  1  59 GLU CA 1  59 GLU C  -96.90  -36.90  -93.71  -97.23  -75.46 0.33  3 0 "[    .    1    .    2]" 
       36 PSI 1  59 GLU N 1  59 GLU CA 1  59 GLU C  1  60 ARG N  -69.30   -9.30  -27.25  -41.40  -11.31    .  . 0 "[    .    1    .    2]" 
       37 PHI 1  59 GLU C 1  60 ARG N  1  60 ARG CA 1  60 ARG C  -98.00  -38.00  -58.10  -77.31  -42.22    .  . 0 "[    .    1    .    2]" 
       38 PSI 1  60 ARG N 1  60 ARG CA 1  60 ARG C  1  61 CYS N  -65.50   -5.50  -50.24  -65.26  -38.98    .  . 0 "[    .    1    .    2]" 
       39 PHI 1  60 ARG C 1  61 CYS N  1  61 CYS CA 1  61 CYS C -111.80  -51.80  -59.73  -61.07  -62.69    .  . 0 "[    .    1    .    2]" 
       40 PSI 1  61 CYS N 1  61 CYS CA 1  61 CYS C  1  62 GLY N  -42.90   17.10  -40.23  -37.24  -40.86 0.99  3 0 "[    .    1    .    2]" 
       41 PHI 1  82 THR C 1  83 PHE N  1  83 PHE CA 1  83 PHE C  -94.00  -34.00  -48.75  -58.74  -37.07    .  . 0 "[    .    1    .    2]" 
       42 PSI 1  83 PHE N 1  83 PHE CA 1  83 PHE C  1  84 GLU N  -64.00   -4.00  -29.21  -28.88  -30.01    .  . 0 "[    .    1    .    2]" 
       43 PHI 1  83 PHE C 1  84 GLU N  1  84 GLU CA 1  84 GLU C  -94.00  -34.00  -67.29  -76.35  -52.49    .  . 0 "[    .    1    .    2]" 
       44 PSI 1  84 GLU N 1  84 GLU CA 1  84 GLU C  1  85 GLU N  -68.00   -8.00  -40.33  -43.98  -44.31    .  . 0 "[    .    1    .    2]" 
       45 PHI 1  84 GLU C 1  85 GLU N  1  85 GLU CA 1  85 GLU C  -95.30  -35.30  -51.58  -41.78  -43.50    .  . 0 "[    .    1    .    2]" 
       46 PSI 1  85 GLU N 1  85 GLU CA 1  85 GLU C  1  86 ALA N  -71.40  -11.40  -61.95  -71.60  -37.13 0.20 15 0 "[    .    1    .    2]" 
       47 PHI 1  85 GLU C 1  86 ALA N  1  86 ALA CA 1  86 ALA C  -93.50  -33.50  -45.51  -49.68  -54.20    .  . 0 "[    .    1    .    2]" 
       48 PSI 1  86 ALA N 1  86 ALA CA 1  86 ALA C  1  87 ASN N  -70.60  -10.60  -52.29  -61.47  -41.51    .  . 0 "[    .    1    .    2]" 
       49 PHI 1  86 ALA C 1  87 ASN N  1  87 ASN CA 1  87 ASN C  -95.20  -35.20  -53.97  -53.46  -55.06    .  . 0 "[    .    1    .    2]" 
       50 PSI 1  87 ASN N 1  87 ASN CA 1  87 ASN C  1  88 GLN N  -70.00  -10.00  -42.58  -22.23  -31.51    .  . 0 "[    .    1    .    2]" 
       51 PHI 1  87 ASN C 1  88 GLN N  1  88 GLN CA 1  88 GLN C  -96.70  -36.70  -63.63  -88.24  -46.37    .  . 0 "[    .    1    .    2]" 
       52 PSI 1  88 GLN N 1  88 GLN CA 1  88 GLN C  1  89 LEU N  -67.90   -7.90  -41.68  -41.30  -42.61    .  . 0 "[    .    1    .    2]" 
       53 PHI 1  88 GLN C 1  89 LEU N  1  89 LEU CA 1  89 LEU C  -93.20  -33.20  -48.53  -58.51  -40.22    .  . 0 "[    .    1    .    2]" 
       54 PSI 1  89 LEU N 1  89 LEU CA 1  89 LEU C  1  90 LEU N  -70.30  -10.30  -42.50  -36.88  -41.03    .  . 0 "[    .    1    .    2]" 
       55 PHI 1  89 LEU C 1  90 LEU N  1  90 LEU CA 1  90 LEU C  -93.20  -33.20  -65.01  -86.53  -46.63    .  . 0 "[    .    1    .    2]" 
       56 PSI 1  90 LEU N 1  90 LEU CA 1  90 LEU C  1  91 ARG N  -74.00  -14.00  -57.31  -62.17  -64.24    .  . 0 "[    .    1    .    2]" 
       57 PHI 1  90 LEU C 1  91 ARG N  1  91 ARG CA 1  91 ARG C  -92.70  -32.60  -48.46  -64.06  -36.84    .  . 0 "[    .    1    .    2]" 
       58 PSI 1  91 ARG N 1  91 ARG CA 1  91 ARG C  1  92 ASP N  -73.40  -13.40  -35.90  -48.73  -52.23    .  . 0 "[    .    1    .    2]" 
       59 PHI 1  91 ARG C 1  92 ASP N  1  92 ASP CA 1  92 ASP C  -92.00  -32.00  -75.65  -91.88  -50.99    .  . 0 "[    .    1    .    2]" 
       60 PSI 1  92 ASP N 1  92 ASP CA 1  92 ASP C  1  93 SER N  -74.00  -14.00  -48.77  -65.02  -21.22    .  . 0 "[    .    1    .    2]" 
       61 PHI 1  92 ASP C 1  93 SER N  1  93 SER CA 1  93 SER C  -96.30  -36.30  -48.44  -39.44  -42.08    .  . 0 "[    .    1    .    2]" 
       62 PSI 1  93 SER N 1  93 SER CA 1  93 SER C  1  94 SER N  -65.70   -5.60  -33.19  -45.44  -12.92    .  . 0 "[    .    1    .    2]" 
       63 PHI 1  93 SER C 1  94 SER N  1  94 SER CA 1  94 SER C  -98.00  -38.00  -50.19  -45.37  -46.83    .  . 0 "[    .    1    .    2]" 
       64 PSI 1  94 SER N 1  94 SER CA 1  94 SER C  1  95 ILE N  -66.40   -6.40  -28.55  -31.55  -32.55    .  . 0 "[    .    1    .    2]" 
       65 PHI 1  97 SER C 1  98 LYS N  1  98 LYS CA 1  98 LYS C -164.00 -104.00 -150.92 -152.40 -154.81    .  . 0 "[    .    1    .    2]" 
       66 PSI 1  98 LYS N 1  98 LYS CA 1  98 LYS C  1  99 VAL N  118.00  178.00  140.01  132.15  130.98    .  . 0 "[    .    1    .    2]" 
       67 PHI 1  98 LYS C 1  99 VAL N  1  99 VAL CA 1  99 VAL C -160.00 -100.00 -133.47 -148.53 -113.45    .  . 0 "[    .    1    .    2]" 
       68 PSI 1  99 VAL N 1  99 VAL CA 1  99 VAL C  1 100 THR N  109.00  169.00  144.23  143.06  141.59    .  . 0 "[    .    1    .    2]" 
       69 PHI 1  99 VAL C 1 100 THR N  1 100 THR CA 1 100 THR C -131.30  -71.30 -115.90 -110.10 -111.33    .  . 0 "[    .    1    .    2]" 
       70 PSI 1 100 THR N 1 100 THR CA 1 100 THR C  1 101 LEU N   97.70  157.70  110.36  143.22  130.21 0.40 19 0 "[    .    1    .    2]" 
       71 PHI 1 100 THR C 1 101 LEU N  1 101 LEU CA 1 101 LEU C -144.30  -84.30 -104.42 -135.65  -86.81    .  . 0 "[    .    1    .    2]" 
       72 PSI 1 101 LEU N 1 101 LEU CA 1 101 LEU C  1 102 GLU N  110.10  170.10  118.62  110.60  130.13    .  . 0 "[    .    1    .    2]" 
       73 PHI 1 101 LEU C 1 102 GLU N  1 102 GLU CA 1 102 GLU C -142.50  -82.50  -90.43  -84.20  -85.70    .  . 0 "[    .    1    .    2]" 
       74 PSI 1 102 GLU N 1 102 GLU CA 1 102 GLU C  1 103 ILE N  103.80  163.80  109.60  112.96  109.44    .  . 0 "[    .    1    .    2]" 
       75 PHI 1 102 GLU C 1 103 ILE N  1 103 ILE CA 1 103 ILE C -145.90  -85.90 -105.40 -115.37  -98.00    .  . 0 "[    .    1    .    2]" 
       76 PSI 1 103 ILE N 1 103 ILE CA 1 103 ILE C  1 104 GLU N  106.90  166.90  164.66  158.35  167.67 0.77  9 0 "[    .    1    .    2]" 
       77 PHI 1 103 ILE C 1 104 GLU N  1 104 GLU CA 1 104 GLU C -155.30  -95.30 -138.35 -146.02 -124.75    .  . 0 "[    .    1    .    2]" 
       78 PSI 1 104 GLU N 1 104 GLU CA 1 104 GLU C  1 105 PHE N  111.30  171.30  129.12  122.29  146.79    .  . 0 "[    .    1    .    2]" 
       79 PHI 1 104 GLU C 1 105 PHE N  1 105 PHE CA 1 105 PHE C -154.50  -94.50 -129.24 -123.39 -124.96    .  . 0 "[    .    1    .    2]" 
       80 PSI 1 105 PHE N 1 105 PHE CA 1 105 PHE C  1 106 ASP N  120.10 -179.90  178.44  177.73  177.25 0.67 20 0 "[    .    1    .    2]" 
       81 PHI 1 105 PHE C 1 106 ASP N  1 106 ASP CA 1 106 ASP C -122.00  -62.00 -101.25 -108.40  -91.81    .  . 0 "[    .    1    .    2]" 
       82 PSI 1 106 ASP N 1 106 ASP CA 1 106 ASP C  1 107 VAL N  100.00  160.00  148.40  158.34  157.48 0.12 17 0 "[    .    1    .    2]" 
       83 PHI 1 106 ASP C 1 107 VAL N  1 107 VAL CA 1 107 VAL C -131.70  -71.70 -115.19 -131.24  -70.68 1.02 20 0 "[    .    1    .    2]" 
       84 PSI 1 107 VAL N 1 107 VAL CA 1 107 VAL C  1 108 ALA N   94.10  154.10  145.89  141.65  137.01 1.64 16 0 "[    .    1    .    2]" 
       85 PHI 1 107 VAL C 1 108 ALA N  1 108 ALA CA 1 108 ALA C -121.60  -61.60  -75.13  -88.86  -62.66    .  . 0 "[    .    1    .    2]" 
       86 PSI 1 108 ALA N 1 108 ALA CA 1 108 ALA C  1 109 GLU N   93.90  153.90  139.85  149.84  146.41    .  . 0 "[    .    1    .    2]" 
       87 PHI 1 108 ALA C 1 109 GLU N  1 109 GLU CA 1 109 GLU C -120.30  -60.30 -107.40 -116.51 -119.48    .  . 0 "[    .    1    .    2]" 
       88 PSI 1 109 GLU N 1 109 GLU CA 1 109 GLU C  1 110 SER N  109.00  169.00  163.69  169.00  168.48 0.02  2 0 "[    .    1    .    2]" 
       89 PHI 1 109 GLU C 1 110 SER N  1 110 SER CA 1 110 SER C -118.50  -58.50  -79.62 -110.71  -59.71    .  . 0 "[    .    1    .    2]" 
       90 PSI 1 110 SER N 1 110 SER CA 1 110 SER C  1 111 VAL N   97.50  157.50  102.96  107.21  105.09 0.07 14 0 "[    .    1    .    2]" 
    stop_

save_



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