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
472278 2rqu 11082 cing 4-filtered-FRED Wattos check violation dihedral angle


data_2rqu


save_distance_constraint_statistics_1
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              99
    _TA_constraint_stats_list.Viol_count                    140
    _TA_constraint_stats_list.Viol_total                    2608.74
    _TA_constraint_stats_list.Viol_max                      3.16
    _TA_constraint_stats_list.Viol_rms                      0.30
    _TA_constraint_stats_list.Viol_average_all_restraints   0.07
    _TA_constraint_stats_list.Viol_average_violations_only  0.93
    _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 VAL C 1  2 ARG N  1  2 ARG CA 1  2 ARG C -139.00  -75.00 -114.54  -94.23  -96.33 1.82 19 0 "[    .    1    .    2]" 
        2 . 1  2 ARG N 1  2 ARG CA 1  2 ARG C  1  3 ARG N  104.00  160.00  129.01  109.13  161.11 1.11 16 0 "[    .    1    .    2]" 
        3 . 1  2 ARG C 1  3 ARG N  1  3 ARG CA 1  3 ARG C -137.00  -85.00 -117.85 -117.91 -120.78 0.53  3 0 "[    .    1    .    2]" 
        4 . 1  3 ARG N 1  3 ARG CA 1  3 ARG C  1  4 VAL N  127.00  171.00  139.95  127.21  171.26 0.26  5 0 "[    .    1    .    2]" 
        5 . 1  3 ARG C 1  4 VAL N  1  4 VAL CA 1  4 VAL C -145.00  -89.00 -130.56 -130.78 -132.41    .  . 0 "[    .    1    .    2]" 
        6 . 1  4 VAL N 1  4 VAL CA 1  4 VAL C  1  5 LYS N  107.00  163.00  150.86  151.51  147.00 0.23  9 0 "[    .    1    .    2]" 
        7 . 1  4 VAL C 1  5 LYS N  1  5 LYS CA 1  5 LYS C -157.00 -101.00 -117.57 -131.07 -105.25    .  . 0 "[    .    1    .    2]" 
        8 . 1  5 LYS N 1  5 LYS CA 1  5 LYS C  1  6 THR N  103.00  151.00  134.03  131.14  128.17    .  . 0 "[    .    1    .    2]" 
        9 . 1  7 ILE C 1  8 TYR N  1  8 TYR CA 1  8 TYR C -169.00 -101.00 -141.85 -139.33 -139.48    .  . 0 "[    .    1    .    2]" 
       10 . 1  8 TYR N 1  8 TYR CA 1  8 TYR C  1  9 ASP N  123.00 -165.00  174.47  166.29 -179.13    .  . 0 "[    .    1    .    2]" 
       11 . 1  8 TYR C 1  9 ASP N  1  9 ASP CA 1  9 ASP C -165.00   -9.00 -108.94 -104.61 -106.27    .  . 0 "[    .    1    .    2]" 
       12 . 1  9 ASP N 1  9 ASP CA 1  9 ASP C  1 10 CYS N   76.00 -158.00  121.66  110.48  109.45    .  . 0 "[    .    1    .    2]" 
       13 . 1  9 ASP C 1 10 CYS N  1 10 CYS CA 1 10 CYS C -169.00  -53.00 -130.96 -145.98 -115.51    .  . 0 "[    .    1    .    2]" 
       14 . 1 10 CYS N 1 10 CYS CA 1 10 CYS C  1 11 GLN N  104.00  152.00  145.61  151.66  148.69 0.44  7 0 "[    .    1    .    2]" 
       15 . 1 10 CYS C 1 11 GLN N  1 11 GLN CA 1 11 GLN C -176.00  -32.00 -124.29 -134.60 -108.43    .  . 0 "[    .    1    .    2]" 
       16 . 1 11 GLN N 1 11 GLN CA 1 11 GLN C  1 12 ALA N   67.00 -173.00  148.62  144.15  143.37    .  . 0 "[    .    1    .    2]" 
       17 . 1 11 GLN C 1 12 ALA N  1 12 ALA CA 1 12 ALA C -161.00  -17.00  -63.27  -68.01  -70.66    .  . 0 "[    .    1    .    2]" 
       18 . 1 12 ALA N 1 12 ALA CA 1 12 ALA C  1 13 ASP N  106.00  178.00  139.12  127.06  166.76    .  . 0 "[    .    1    .    2]" 
       19 . 1 13 ASP C 1 14 ASN N  1 14 ASN CA 1 14 ASN C  144.00  -42.00 -123.48 -112.51 -118.07    .  . 0 "[    .    1    .    2]" 
       20 . 1 14 ASN N 1 14 ASN CA 1 14 ASN C  1 15 ASP N  124.00 -170.00  178.45 -172.12 -174.53 3.16  5 0 "[    .    1    .    2]" 
       21 . 1 14 ASN C 1 15 ASP N  1 15 ASP CA 1 15 ASP C  -74.00  -54.00  -67.68  -74.63  -57.94 0.63  7 0 "[    .    1    .    2]" 
       22 . 1 15 ASP N 1 15 ASP CA 1 15 ASP C  1 16 ASP N  -39.00   -3.00  -30.75  -41.36  -17.92 2.36 19 0 "[    .    1    .    2]" 
       23 . 1 16 ASP C 1 17 GLU N  1 17 GLU CA 1 17 GLU C -172.00  -40.00 -101.03  -82.18  -86.50    .  . 0 "[    .    1    .    2]" 
       24 . 1 17 GLU N 1 17 GLU CA 1 17 GLU C  1 18 LEU N   68.00 -154.00  168.91  160.54  159.62    .  . 0 "[    .    1    .    2]" 
       25 . 1 17 GLU C 1 18 LEU N  1 18 LEU CA 1 18 LEU C  177.00  -79.00 -112.29 -105.29 -107.57    .  . 0 "[    .    1    .    2]" 
       26 . 1 18 LEU N 1 18 LEU CA 1 18 LEU C  1 19 THR N  107.00  151.00  122.97  140.51  133.23 2.08  5 0 "[    .    1    .    2]" 
       27 . 1 18 LEU C 1 19 THR N  1 19 THR CA 1 19 THR C -139.00  -71.00  -91.97 -107.49  -77.49    .  . 0 "[    .    1    .    2]" 
       28 . 1 19 THR N 1 19 THR CA 1 19 THR C  1 20 PHE N  117.00  157.00  123.12  116.18  136.75 0.82 13 0 "[    .    1    .    2]" 
       29 . 1 20 PHE C 1 21 ILE N  1 21 ILE CA 1 21 ILE C -168.00  -52.00 -115.43 -106.65 -109.55    .  . 0 "[    .    1    .    2]" 
       30 . 1 21 ILE N 1 21 ILE CA 1 21 ILE C  1 22 GLU N  141.00 -175.00  156.82  147.55  161.75    .  . 0 "[    .    1    .    2]" 
       31 . 1 21 ILE C 1 22 GLU N  1 22 GLU CA 1 22 GLU C  -87.00  -39.00  -57.45  -61.21  -54.96    .  . 0 "[    .    1    .    2]" 
       32 . 1 22 GLU N 1 22 GLU CA 1 22 GLU C  1 23 GLY N  100.00  166.00  124.92  126.45  125.59    .  . 0 "[    .    1    .    2]" 
       33 . 1 22 GLU C 1 23 GLY N  1 23 GLY CA 1 23 GLY C   84.00  116.00  111.72  104.60  117.35 1.35 15 0 "[    .    1    .    2]" 
       34 . 1 23 GLY N 1 23 GLY CA 1 23 GLY C  1 24 GLU N  -38.00   -2.00   -5.91   -7.22   -9.42 1.79 20 0 "[    .    1    .    2]" 
       35 . 1 23 GLY C 1 24 GLU N  1 24 GLU CA 1 24 GLU C -141.00  -33.00  -84.42  -93.17  -73.75    .  . 0 "[    .    1    .    2]" 
       36 . 1 24 GLU N 1 24 GLU CA 1 24 GLU C  1 25 VAL N  132.00  160.00  158.55  157.86  156.03 1.92 20 0 "[    .    1    .    2]" 
       37 . 1 24 GLU C 1 25 VAL N  1 25 VAL CA 1 25 VAL C -147.00  -63.00 -125.27 -129.51 -119.26    .  . 0 "[    .    1    .    2]" 
       38 . 1 25 VAL N 1 25 VAL CA 1 25 VAL C  1 26 ILE N   96.00  168.00  126.85  128.54  127.17    .  . 0 "[    .    1    .    2]" 
       39 . 1 25 VAL C 1 26 ILE N  1 26 ILE CA 1 26 ILE C -134.00  -86.00 -117.27 -126.83 -111.04    .  . 0 "[    .    1    .    2]" 
       40 . 1 26 ILE N 1 26 ILE CA 1 26 ILE C  1 27 ILE N  108.00  152.00  133.05  128.15  137.42    .  . 0 "[    .    1    .    2]" 
       41 . 1 26 ILE C 1 27 ILE N  1 27 ILE CA 1 27 ILE C -121.00  -81.00  -91.02  -95.67  -84.81    .  . 0 "[    .    1    .    2]" 
       42 . 1 27 ILE N 1 27 ILE CA 1 27 ILE C  1 28 VAL N   92.00  132.00  113.34  113.11  111.99    .  . 0 "[    .    1    .    2]" 
       43 . 1 27 ILE C 1 28 VAL N  1 28 VAL CA 1 28 VAL C  -94.00  -70.00  -76.54  -83.45  -69.52 0.48 16 0 "[    .    1    .    2]" 
       44 . 1 28 VAL N 1 28 VAL CA 1 28 VAL C  1 29 THR N   88.00  164.00  116.32  116.80  115.64    .  . 0 "[    .    1    .    2]" 
       45 . 1 30 GLY C 1 31 GLU N  1 31 GLU CA 1 31 GLU C  174.00  -58.00 -146.16 -157.29 -133.46    .  . 0 "[    .    1    .    2]" 
       46 . 1 31 GLU N 1 31 GLU CA 1 31 GLU C  1 32 GLU N  130.00  170.00  140.20  129.53  157.24 0.47 18 0 "[    .    1    .    2]" 
       47 . 1 34 GLN C 1 35 GLU N  1 35 GLU CA 1 35 GLU C -129.00  -57.00 -108.18 -113.83  -98.33    .  . 0 "[    .    1    .    2]" 
       48 . 1 35 GLU N 1 35 GLU CA 1 35 GLU C  1 36 TRP N  -77.00   43.00   11.07   16.04   12.50    .  . 0 "[    .    1    .    2]" 
       49 . 1 35 GLU C 1 36 TRP N  1 36 TRP CA 1 36 TRP C -141.00  -77.00 -139.97 -142.24 -135.91 1.24  2 0 "[    .    1    .    2]" 
       50 . 1 36 TRP N 1 36 TRP CA 1 36 TRP C  1 37 TRP N   94.00  146.00  106.44  108.72  107.88    .  . 0 "[    .    1    .    2]" 
       51 . 1 36 TRP C 1 37 TRP N  1 37 TRP CA 1 37 TRP C -161.00  -81.00 -109.65 -115.26 -100.98    .  . 0 "[    .    1    .    2]" 
       52 . 1 37 TRP N 1 37 TRP CA 1 37 TRP C  1 38 ILE N  122.00 -170.00  165.64  161.86  171.13    .  . 0 "[    .    1    .    2]" 
       53 . 1 37 TRP C 1 38 ILE N  1 38 ILE CA 1 38 ILE C -149.00 -117.00 -116.50 -115.86 -115.93 2.51 20 0 "[    .    1    .    2]" 
       54 . 1 38 ILE N 1 38 ILE CA 1 38 ILE C  1 39 GLY N  118.00  174.00  137.19  134.12  143.35    .  . 0 "[    .    1    .    2]" 
       55 . 1 39 GLY C 1 40 HIS N  1 40 HIS CA 1 40 HIS C -155.00  -91.00 -144.00 -151.11 -138.09    .  . 0 "[    .    1    .    2]" 
       56 . 1 40 HIS N 1 40 HIS CA 1 40 HIS C  1 41 ILE N  131.00  171.00  148.46  150.61  149.87    .  . 0 "[    .    1    .    2]" 
       57 . 1 40 HIS C 1 41 ILE N  1 41 ILE CA 1 41 ILE C -114.00  -54.00  -63.28  -70.03  -58.01    .  . 0 "[    .    1    .    2]" 
       58 . 1 41 ILE N 1 41 ILE CA 1 41 ILE C  1 42 GLU N   87.00  147.00  135.95  130.70  141.42    .  . 0 "[    .    1    .    2]" 
       59 . 1 43 GLY C 1 44 GLN N  1 44 GLN CA 1 44 GLN C  174.00  -12.00 -135.13 -161.63 -113.18    .  . 0 "[    .    1    .    2]" 
       60 . 1 44 GLN N 1 44 GLN CA 1 44 GLN C  1 45 PRO N   69.00 -141.00   79.95   69.09   92.16    .  . 0 "[    .    1    .    2]" 
       61 . 1 46 GLU C 1 47 ARG N  1 47 ARG CA 1 47 ARG C -158.00   -8.00  -92.69 -109.79  -81.91    .  . 0 "[    .    1    .    2]" 
       62 . 1 47 ARG N 1 47 ARG CA 1 47 ARG C  1 48 LYS N   91.00 -179.00   91.75   88.63   98.42 2.37 10 0 "[    .    1    .    2]" 
       63 . 1 47 ARG C 1 48 LYS N  1 48 LYS CA 1 48 LYS C -163.00  -95.00 -129.34 -126.81 -128.11    .  . 0 "[    .    1    .    2]" 
       64 . 1 48 LYS N 1 48 LYS CA 1 48 LYS C  1 49 GLY N  141.00 -179.00  159.31  155.34  153.54    .  . 0 "[    .    1    .    2]" 
       65 . 1 49 GLY C 1 50 VAL N  1 50 VAL CA 1 50 VAL C -162.00  -82.00 -102.65 -112.52  -96.54    .  . 0 "[    .    1    .    2]" 
       66 . 1 50 VAL N 1 50 VAL CA 1 50 VAL C  1 51 PHE N  102.00  158.00  122.87  116.27  133.12    .  . 0 "[    .    1    .    2]" 
       67 . 1 50 VAL C 1 51 PHE N  1 51 PHE CA 1 51 PHE C -146.00  -70.00 -116.74 -117.84 -121.10    .  . 0 "[    .    1    .    2]" 
       68 . 1 51 PHE N 1 51 PHE CA 1 51 PHE C  1 52 PRO N   85.00  169.00  143.48  135.18  149.42    .  . 0 "[    .    1    .    2]" 
       69 . 1 52 PRO N 1 52 PRO CA 1 52 PRO C  1 53 VAL N   90.00  158.00  126.13  129.32  128.68    .  . 0 "[    .    1    .    2]" 
       70 . 1 52 PRO C 1 53 VAL N  1 53 VAL CA 1 53 VAL C  -87.00  -35.00  -64.73  -66.50  -66.66    .  . 0 "[    .    1    .    2]" 
       71 . 1 53 VAL N 1 53 VAL CA 1 53 VAL C  1 54 SER N  -66.00   -6.00  -17.59  -16.69  -18.22    .  . 0 "[    .    1    .    2]" 
       72 . 1 53 VAL C 1 54 SER N  1 54 SER CA 1 54 SER C -138.00  -24.00  -61.48  -62.28  -62.96    .  . 0 "[    .    1    .    2]" 
       73 . 1 54 SER N 1 54 SER CA 1 54 SER C  1 55 PHE N  -56.00   40.00  -27.76  -34.15  -21.38    .  . 0 "[    .    1    .    2]" 
       74 . 1 55 PHE C 1 56 VAL N  1 56 VAL CA 1 56 VAL C -153.00 -117.00 -128.90 -134.78 -124.92    .  . 0 "[    .    1    .    2]" 
       75 . 1 56 VAL N 1 56 VAL CA 1 56 VAL C  1 57 HIS N  142.00 -178.00  167.12  168.56  167.47    .  . 0 "[    .    1    .    2]" 
       76 . 1 56 VAL C 1 57 HIS N  1 57 HIS CA 1 57 HIS C -163.00  -87.00 -130.44 -142.72 -117.48    .  . 0 "[    .    1    .    2]" 
       77 . 1 57 HIS N 1 57 HIS CA 1 57 HIS C  1 58 ILE N  105.00  153.00  135.07  134.69  133.05    .  . 0 "[    .    1    .    2]" 
       78 . 1 57 HIS C 1 58 ILE N  1 58 ILE CA 1 58 ILE C -105.00  -45.00  -77.66  -86.76  -67.58    .  . 0 "[    .    1    .    2]" 
       79 . 1 58 ILE N 1 58 ILE CA 1 58 ILE C  1 59 LEU N  106.00  150.00  128.44  127.65  125.55    .  . 0 "[    .    1    .    2]" 
       80 . 2  1 CYS N 2  1 CYS CA 2  1 CYS C  2  2 ILE N   66.00 -174.00  107.81  112.70  112.30 0.05 14 0 "[    .    1    .    2]" 
       81 . 2  1 CYS C 2  2 ILE N  2  2 ILE CA 2  2 ILE C -162.00  -30.00  -71.92  -94.18  -56.65    .  . 0 "[    .    1    .    2]" 
       82 . 2  2 ILE N 2  2 ILE CA 2  2 ILE C  2  3 ILE N   84.00  180.00  125.80  113.96  133.94    .  . 0 "[    .    1    .    2]" 
       83 . 2  2 ILE C 2  3 ILE N  2  3 ILE CA 2  3 ILE C -180.00  -12.00  -80.79  -99.06  -65.91    .  . 0 "[    .    1    .    2]" 
       84 . 2  3 ILE N 2  3 ILE CA 2  3 ILE C  2  4 SER N  104.00  158.00  115.66  101.24  132.76 2.76 13 0 "[    .    1    .    2]" 
       85 . 2  4 SER C 2  5 ALA N  2  5 ALA CA 2  5 ALA C -146.00  -26.00 -102.23  -97.06 -104.80    .  . 0 "[    .    1    .    2]" 
       86 . 2  5 ALA N 2  5 ALA CA 2  5 ALA C  2  6 MET N   91.00  163.00  156.31  155.68  153.67 1.38 12 0 "[    .    1    .    2]" 
       87 . 2  5 ALA C 2  6 MET N  2  6 MET CA 2  6 MET C -108.00  -42.00  -53.85  -68.36  -41.10 0.90 13 0 "[    .    1    .    2]" 
       88 . 2  6 MET N 2  6 MET CA 2  6 MET C  2  7 PRO N   87.00 -171.00  132.51  134.46  133.43    .  . 0 "[    .    1    .    2]" 
       89 . 2  7 PRO N 2  7 PRO CA 2  7 PRO C  2  8 THR N  117.00 -177.00 -176.45 -176.04 -176.12 2.87 16 0 "[    .    1    .    2]" 
       90 . 2  7 PRO C 2  8 THR N  2  8 THR CA 2  8 THR C -155.00  -51.00 -112.02 -105.71 -109.11    .  . 0 "[    .    1    .    2]" 
       91 . 2  8 THR N 2  8 THR CA 2  8 THR C  2  9 LYS N   90.00  166.00  134.19  136.46  135.18    .  . 0 "[    .    1    .    2]" 
       92 . 2  8 THR C 2  9 LYS N  2  9 LYS CA 2  9 LYS C  175.00  -17.00  -60.20  -55.80  -59.08    .  . 0 "[    .    1    .    2]" 
       93 . 2  9 LYS N 2  9 LYS CA 2  9 LYS C  2 10 SER N   79.00 -161.00  102.71  115.24  111.22    .  . 0 "[    .    1    .    2]" 
       94 . 2 11 SER C 2 12 ARG N  2 12 ARG CA 2 12 ARG C  177.00    3.00  -74.11  -60.68  -64.62    .  . 0 "[    .    1    .    2]" 
       95 . 2 12 ARG N 2 12 ARG CA 2 12 ARG C  2 13 LYS N   64.00 -146.00  116.27  119.29  117.74    .  . 0 "[    .    1    .    2]" 
       96 . 2 14 ALA C 2 15 LYS N  2 15 LYS CA 2 15 LYS C  146.00   14.00  -99.62  -60.65  -67.17    .  . 0 "[    .    1    .    2]" 
       97 . 2 15 LYS N 2 15 LYS CA 2 15 LYS C  2 16 LYS N   88.00 -152.00  131.51   91.54  152.97    .  . 0 "[    .    1    .    2]" 
       98 . 2 15 LYS C 2 16 LYS N  2 16 LYS CA 2 16 LYS C -108.00  -48.00  -98.38 -106.01 -108.21 2.12 15 0 "[    .    1    .    2]" 
       99 . 2 16 LYS N 2 16 LYS CA 2 16 LYS C  2 17 PRO N   79.00 -167.00  125.32   97.66  161.34    .  . 0 "[    .    1    .    2]" 
    stop_

save_


save_distance_constraint_statistics_2
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              99
    _TA_constraint_stats_list.Viol_count                    140
    _TA_constraint_stats_list.Viol_total                    2608.74
    _TA_constraint_stats_list.Viol_max                      3.16
    _TA_constraint_stats_list.Viol_rms                      0.30
    _TA_constraint_stats_list.Viol_average_all_restraints   0.07
    _TA_constraint_stats_list.Viol_average_violations_only  0.93
    _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 PHI 1  1 VAL C 1  2 ARG N  1  2 ARG CA 1  2 ARG C -139.00  -75.00 -114.54  -94.23  -96.33 1.82 19 0 "[    .    1    .    2]" 
        2 PSI 1  2 ARG N 1  2 ARG CA 1  2 ARG C  1  3 ARG N  104.00  160.00  129.01  109.13  161.11 1.11 16 0 "[    .    1    .    2]" 
        3 PHI 1  2 ARG C 1  3 ARG N  1  3 ARG CA 1  3 ARG C -137.00  -85.00 -117.85 -117.91 -120.78 0.53  3 0 "[    .    1    .    2]" 
        4 PSI 1  3 ARG N 1  3 ARG CA 1  3 ARG C  1  4 VAL N  127.00  171.00  139.95  127.21  171.26 0.26  5 0 "[    .    1    .    2]" 
        5 PHI 1  3 ARG C 1  4 VAL N  1  4 VAL CA 1  4 VAL C -145.00  -89.00 -130.56 -130.78 -132.41    .  . 0 "[    .    1    .    2]" 
        6 PSI 1  4 VAL N 1  4 VAL CA 1  4 VAL C  1  5 LYS N  107.00  163.00  150.86  151.51  147.00 0.23  9 0 "[    .    1    .    2]" 
        7 PHI 1  4 VAL C 1  5 LYS N  1  5 LYS CA 1  5 LYS C -157.00 -101.00 -117.57 -131.07 -105.25    .  . 0 "[    .    1    .    2]" 
        8 PSI 1  5 LYS N 1  5 LYS CA 1  5 LYS C  1  6 THR N  103.00  151.00  134.03  131.14  128.17    .  . 0 "[    .    1    .    2]" 
        9 PHI 1  7 ILE C 1  8 TYR N  1  8 TYR CA 1  8 TYR C -169.00 -101.00 -141.85 -139.33 -139.48    .  . 0 "[    .    1    .    2]" 
       10 PSI 1  8 TYR N 1  8 TYR CA 1  8 TYR C  1  9 ASP N  123.00 -165.00  174.47  166.29 -179.13    .  . 0 "[    .    1    .    2]" 
       11 PHI 1  8 TYR C 1  9 ASP N  1  9 ASP CA 1  9 ASP C -165.00   -9.00 -108.94 -104.61 -106.27    .  . 0 "[    .    1    .    2]" 
       12 PSI 1  9 ASP N 1  9 ASP CA 1  9 ASP C  1 10 CYS N   76.00 -158.00  121.66  110.48  109.45    .  . 0 "[    .    1    .    2]" 
       13 PHI 1  9 ASP C 1 10 CYS N  1 10 CYS CA 1 10 CYS C -169.00  -53.00 -130.96 -145.98 -115.51    .  . 0 "[    .    1    .    2]" 
       14 PSI 1 10 CYS N 1 10 CYS CA 1 10 CYS C  1 11 GLN N  104.00  152.00  145.61  151.66  148.69 0.44  7 0 "[    .    1    .    2]" 
       15 PHI 1 10 CYS C 1 11 GLN N  1 11 GLN CA 1 11 GLN C -176.00  -32.00 -124.29 -134.60 -108.43    .  . 0 "[    .    1    .    2]" 
       16 PSI 1 11 GLN N 1 11 GLN CA 1 11 GLN C  1 12 ALA N   67.00 -173.00  148.62  144.15  143.37    .  . 0 "[    .    1    .    2]" 
       17 PHI 1 11 GLN C 1 12 ALA N  1 12 ALA CA 1 12 ALA C -161.00  -17.00  -63.27  -68.01  -70.66    .  . 0 "[    .    1    .    2]" 
       18 PSI 1 12 ALA N 1 12 ALA CA 1 12 ALA C  1 13 ASP N  106.00  178.00  139.12  127.06  166.76    .  . 0 "[    .    1    .    2]" 
       19 PHI 1 13 ASP C 1 14 ASN N  1 14 ASN CA 1 14 ASN C  144.00  -42.00 -123.48 -112.51 -118.07    .  . 0 "[    .    1    .    2]" 
       20 PSI 1 14 ASN N 1 14 ASN CA 1 14 ASN C  1 15 ASP N  124.00 -170.00  178.45 -172.12 -174.53 3.16  5 0 "[    .    1    .    2]" 
       21 PHI 1 14 ASN C 1 15 ASP N  1 15 ASP CA 1 15 ASP C  -74.00  -54.00  -67.68  -74.63  -57.94 0.63  7 0 "[    .    1    .    2]" 
       22 PSI 1 15 ASP N 1 15 ASP CA 1 15 ASP C  1 16 ASP N  -39.00   -3.00  -30.75  -41.36  -17.92 2.36 19 0 "[    .    1    .    2]" 
       23 PHI 1 16 ASP C 1 17 GLU N  1 17 GLU CA 1 17 GLU C -172.00  -40.00 -101.03  -82.18  -86.50    .  . 0 "[    .    1    .    2]" 
       24 PSI 1 17 GLU N 1 17 GLU CA 1 17 GLU C  1 18 LEU N   68.00 -154.00  168.91  160.54  159.62    .  . 0 "[    .    1    .    2]" 
       25 PHI 1 17 GLU C 1 18 LEU N  1 18 LEU CA 1 18 LEU C  177.00  -79.00 -112.29 -105.29 -107.57    .  . 0 "[    .    1    .    2]" 
       26 PSI 1 18 LEU N 1 18 LEU CA 1 18 LEU C  1 19 THR N  107.00  151.00  122.97  140.51  133.23 2.08  5 0 "[    .    1    .    2]" 
       27 PHI 1 18 LEU C 1 19 THR N  1 19 THR CA 1 19 THR C -139.00  -71.00  -91.97 -107.49  -77.49    .  . 0 "[    .    1    .    2]" 
       28 PSI 1 19 THR N 1 19 THR CA 1 19 THR C  1 20 PHE N  117.00  157.00  123.12  116.18  136.75 0.82 13 0 "[    .    1    .    2]" 
       29 PHI 1 20 PHE C 1 21 ILE N  1 21 ILE CA 1 21 ILE C -168.00  -52.00 -115.43 -106.65 -109.55    .  . 0 "[    .    1    .    2]" 
       30 PSI 1 21 ILE N 1 21 ILE CA 1 21 ILE C  1 22 GLU N  141.00 -175.00  156.82  147.55  161.75    .  . 0 "[    .    1    .    2]" 
       31 PHI 1 21 ILE C 1 22 GLU N  1 22 GLU CA 1 22 GLU C  -87.00  -39.00  -57.45  -61.21  -54.96    .  . 0 "[    .    1    .    2]" 
       32 PSI 1 22 GLU N 1 22 GLU CA 1 22 GLU C  1 23 GLY N  100.00  166.00  124.92  126.45  125.59    .  . 0 "[    .    1    .    2]" 
       33 PHI 1 22 GLU C 1 23 GLY N  1 23 GLY CA 1 23 GLY C   84.00  116.00  111.72  104.60  117.35 1.35 15 0 "[    .    1    .    2]" 
       34 PSI 1 23 GLY N 1 23 GLY CA 1 23 GLY C  1 24 GLU N  -38.00   -2.00   -5.91   -7.22   -9.42 1.79 20 0 "[    .    1    .    2]" 
       35 PHI 1 23 GLY C 1 24 GLU N  1 24 GLU CA 1 24 GLU C -141.00  -33.00  -84.42  -93.17  -73.75    .  . 0 "[    .    1    .    2]" 
       36 PSI 1 24 GLU N 1 24 GLU CA 1 24 GLU C  1 25 VAL N  132.00  160.00  158.55  157.86  156.03 1.92 20 0 "[    .    1    .    2]" 
       37 PHI 1 24 GLU C 1 25 VAL N  1 25 VAL CA 1 25 VAL C -147.00  -63.00 -125.27 -129.51 -119.26    .  . 0 "[    .    1    .    2]" 
       38 PSI 1 25 VAL N 1 25 VAL CA 1 25 VAL C  1 26 ILE N   96.00  168.00  126.85  128.54  127.17    .  . 0 "[    .    1    .    2]" 
       39 PHI 1 25 VAL C 1 26 ILE N  1 26 ILE CA 1 26 ILE C -134.00  -86.00 -117.27 -126.83 -111.04    .  . 0 "[    .    1    .    2]" 
       40 PSI 1 26 ILE N 1 26 ILE CA 1 26 ILE C  1 27 ILE N  108.00  152.00  133.05  128.15  137.42    .  . 0 "[    .    1    .    2]" 
       41 PHI 1 26 ILE C 1 27 ILE N  1 27 ILE CA 1 27 ILE C -121.00  -81.00  -91.02  -95.67  -84.81    .  . 0 "[    .    1    .    2]" 
       42 PSI 1 27 ILE N 1 27 ILE CA 1 27 ILE C  1 28 VAL N   92.00  132.00  113.34  113.11  111.99    .  . 0 "[    .    1    .    2]" 
       43 PHI 1 27 ILE C 1 28 VAL N  1 28 VAL CA 1 28 VAL C  -94.00  -70.00  -76.54  -83.45  -69.52 0.48 16 0 "[    .    1    .    2]" 
       44 PSI 1 28 VAL N 1 28 VAL CA 1 28 VAL C  1 29 THR N   88.00  164.00  116.32  116.80  115.64    .  . 0 "[    .    1    .    2]" 
       45 PHI 1 30 GLY C 1 31 GLU N  1 31 GLU CA 1 31 GLU C  174.00  -58.00 -146.16 -157.29 -133.46    .  . 0 "[    .    1    .    2]" 
       46 PSI 1 31 GLU N 1 31 GLU CA 1 31 GLU C  1 32 GLU N  130.00  170.00  140.20  129.53  157.24 0.47 18 0 "[    .    1    .    2]" 
       47 PHI 1 34 GLN C 1 35 GLU N  1 35 GLU CA 1 35 GLU C -129.00  -57.00 -108.18 -113.83  -98.33    .  . 0 "[    .    1    .    2]" 
       48 PSI 1 35 GLU N 1 35 GLU CA 1 35 GLU C  1 36 TRP N  -77.00   43.00   11.07   16.04   12.50    .  . 0 "[    .    1    .    2]" 
       49 PHI 1 35 GLU C 1 36 TRP N  1 36 TRP CA 1 36 TRP C -141.00  -77.00 -139.97 -142.24 -135.91 1.24  2 0 "[    .    1    .    2]" 
       50 PSI 1 36 TRP N 1 36 TRP CA 1 36 TRP C  1 37 TRP N   94.00  146.00  106.44  108.72  107.88    .  . 0 "[    .    1    .    2]" 
       51 PHI 1 36 TRP C 1 37 TRP N  1 37 TRP CA 1 37 TRP C -161.00  -81.00 -109.65 -115.26 -100.98    .  . 0 "[    .    1    .    2]" 
       52 PSI 1 37 TRP N 1 37 TRP CA 1 37 TRP C  1 38 ILE N  122.00 -170.00  165.64  161.86  171.13    .  . 0 "[    .    1    .    2]" 
       53 PHI 1 37 TRP C 1 38 ILE N  1 38 ILE CA 1 38 ILE C -149.00 -117.00 -116.50 -115.86 -115.93 2.51 20 0 "[    .    1    .    2]" 
       54 PSI 1 38 ILE N 1 38 ILE CA 1 38 ILE C  1 39 GLY N  118.00  174.00  137.19  134.12  143.35    .  . 0 "[    .    1    .    2]" 
       55 PHI 1 39 GLY C 1 40 HIS N  1 40 HIS CA 1 40 HIS C -155.00  -91.00 -144.00 -151.11 -138.09    .  . 0 "[    .    1    .    2]" 
       56 PSI 1 40 HIS N 1 40 HIS CA 1 40 HIS C  1 41 ILE N  131.00  171.00  148.46  150.61  149.87    .  . 0 "[    .    1    .    2]" 
       57 PHI 1 40 HIS C 1 41 ILE N  1 41 ILE CA 1 41 ILE C -114.00  -54.00  -63.28  -70.03  -58.01    .  . 0 "[    .    1    .    2]" 
       58 PSI 1 41 ILE N 1 41 ILE CA 1 41 ILE C  1 42 GLU N   87.00  147.00  135.95  130.70  141.42    .  . 0 "[    .    1    .    2]" 
       59 PHI 1 43 GLY C 1 44 GLN N  1 44 GLN CA 1 44 GLN C  174.00  -12.00 -135.13 -161.63 -113.18    .  . 0 "[    .    1    .    2]" 
       60 PSI 1 44 GLN N 1 44 GLN CA 1 44 GLN C  1 45 PRO N   69.00 -141.00   79.95   69.09   92.16    .  . 0 "[    .    1    .    2]" 
       61 PHI 1 46 GLU C 1 47 ARG N  1 47 ARG CA 1 47 ARG C -158.00   -8.00  -92.69 -109.79  -81.91    .  . 0 "[    .    1    .    2]" 
       62 PSI 1 47 ARG N 1 47 ARG CA 1 47 ARG C  1 48 LYS N   91.00 -179.00   91.75   88.63   98.42 2.37 10 0 "[    .    1    .    2]" 
       63 PHI 1 47 ARG C 1 48 LYS N  1 48 LYS CA 1 48 LYS C -163.00  -95.00 -129.34 -126.81 -128.11    .  . 0 "[    .    1    .    2]" 
       64 PSI 1 48 LYS N 1 48 LYS CA 1 48 LYS C  1 49 GLY N  141.00 -179.00  159.31  155.34  153.54    .  . 0 "[    .    1    .    2]" 
       65 PHI 1 49 GLY C 1 50 VAL N  1 50 VAL CA 1 50 VAL C -162.00  -82.00 -102.65 -112.52  -96.54    .  . 0 "[    .    1    .    2]" 
       66 PSI 1 50 VAL N 1 50 VAL CA 1 50 VAL C  1 51 PHE N  102.00  158.00  122.87  116.27  133.12    .  . 0 "[    .    1    .    2]" 
       67 PHI 1 50 VAL C 1 51 PHE N  1 51 PHE CA 1 51 PHE C -146.00  -70.00 -116.74 -117.84 -121.10    .  . 0 "[    .    1    .    2]" 
       68 PSI 1 51 PHE N 1 51 PHE CA 1 51 PHE C  1 52 PRO N   85.00  169.00  143.48  135.18  149.42    .  . 0 "[    .    1    .    2]" 
       69 PSI 1 52 PRO N 1 52 PRO CA 1 52 PRO C  1 53 VAL N   90.00  158.00  126.13  129.32  128.68    .  . 0 "[    .    1    .    2]" 
       70 PHI 1 52 PRO C 1 53 VAL N  1 53 VAL CA 1 53 VAL C  -87.00  -35.00  -64.73  -66.50  -66.66    .  . 0 "[    .    1    .    2]" 
       71 PSI 1 53 VAL N 1 53 VAL CA 1 53 VAL C  1 54 SER N  -66.00   -6.00  -17.59  -16.69  -18.22    .  . 0 "[    .    1    .    2]" 
       72 PHI 1 53 VAL C 1 54 SER N  1 54 SER CA 1 54 SER C -138.00  -24.00  -61.48  -62.28  -62.96    .  . 0 "[    .    1    .    2]" 
       73 PSI 1 54 SER N 1 54 SER CA 1 54 SER C  1 55 PHE N  -56.00   40.00  -27.76  -34.15  -21.38    .  . 0 "[    .    1    .    2]" 
       74 PHI 1 55 PHE C 1 56 VAL N  1 56 VAL CA 1 56 VAL C -153.00 -117.00 -128.90 -134.78 -124.92    .  . 0 "[    .    1    .    2]" 
       75 PSI 1 56 VAL N 1 56 VAL CA 1 56 VAL C  1 57 HIS N  142.00 -178.00  167.12  168.56  167.47    .  . 0 "[    .    1    .    2]" 
       76 PHI 1 56 VAL C 1 57 HIS N  1 57 HIS CA 1 57 HIS C -163.00  -87.00 -130.44 -142.72 -117.48    .  . 0 "[    .    1    .    2]" 
       77 PSI 1 57 HIS N 1 57 HIS CA 1 57 HIS C  1 58 ILE N  105.00  153.00  135.07  134.69  133.05    .  . 0 "[    .    1    .    2]" 
       78 PHI 1 57 HIS C 1 58 ILE N  1 58 ILE CA 1 58 ILE C -105.00  -45.00  -77.66  -86.76  -67.58    .  . 0 "[    .    1    .    2]" 
       79 PSI 1 58 ILE N 1 58 ILE CA 1 58 ILE C  1 59 LEU N  106.00  150.00  128.44  127.65  125.55    .  . 0 "[    .    1    .    2]" 
       80 PSI 2  1 CYS N 2  1 CYS CA 2  1 CYS C  2  2 ILE N   66.00 -174.00  107.81  112.70  112.30 0.05 14 0 "[    .    1    .    2]" 
       81 PHI 2  1 CYS C 2  2 ILE N  2  2 ILE CA 2  2 ILE C -162.00  -30.00  -71.92  -94.18  -56.65    .  . 0 "[    .    1    .    2]" 
       82 PSI 2  2 ILE N 2  2 ILE CA 2  2 ILE C  2  3 ILE N   84.00  180.00  125.80  113.96  133.94    .  . 0 "[    .    1    .    2]" 
       83 PHI 2  2 ILE C 2  3 ILE N  2  3 ILE CA 2  3 ILE C -180.00  -12.00  -80.79  -99.06  -65.91    .  . 0 "[    .    1    .    2]" 
       84 PSI 2  3 ILE N 2  3 ILE CA 2  3 ILE C  2  4 SER N  104.00  158.00  115.66  101.24  132.76 2.76 13 0 "[    .    1    .    2]" 
       85 PHI 2  4 SER C 2  5 ALA N  2  5 ALA CA 2  5 ALA C -146.00  -26.00 -102.23  -97.06 -104.80    .  . 0 "[    .    1    .    2]" 
       86 PSI 2  5 ALA N 2  5 ALA CA 2  5 ALA C  2  6 MET N   91.00  163.00  156.31  155.68  153.67 1.38 12 0 "[    .    1    .    2]" 
       87 PHI 2  5 ALA C 2  6 MET N  2  6 MET CA 2  6 MET C -108.00  -42.00  -53.85  -68.36  -41.10 0.90 13 0 "[    .    1    .    2]" 
       88 PSI 2  6 MET N 2  6 MET CA 2  6 MET C  2  7 PRO N   87.00 -171.00  132.51  134.46  133.43    .  . 0 "[    .    1    .    2]" 
       89 PSI 2  7 PRO N 2  7 PRO CA 2  7 PRO C  2  8 THR N  117.00 -177.00 -176.45 -176.04 -176.12 2.87 16 0 "[    .    1    .    2]" 
       90 PHI 2  7 PRO C 2  8 THR N  2  8 THR CA 2  8 THR C -155.00  -51.00 -112.02 -105.71 -109.11    .  . 0 "[    .    1    .    2]" 
       91 PSI 2  8 THR N 2  8 THR CA 2  8 THR C  2  9 LYS N   90.00  166.00  134.19  136.46  135.18    .  . 0 "[    .    1    .    2]" 
       92 PHI 2  8 THR C 2  9 LYS N  2  9 LYS CA 2  9 LYS C  175.00  -17.00  -60.20  -55.80  -59.08    .  . 0 "[    .    1    .    2]" 
       93 PSI 2  9 LYS N 2  9 LYS CA 2  9 LYS C  2 10 SER N   79.00 -161.00  102.71  115.24  111.22    .  . 0 "[    .    1    .    2]" 
       94 PHI 2 11 SER C 2 12 ARG N  2 12 ARG CA 2 12 ARG C  177.00    3.00  -74.11  -60.68  -64.62    .  . 0 "[    .    1    .    2]" 
       95 PSI 2 12 ARG N 2 12 ARG CA 2 12 ARG C  2 13 LYS N   64.00 -146.00  116.27  119.29  117.74    .  . 0 "[    .    1    .    2]" 
       96 PHI 2 14 ALA C 2 15 LYS N  2 15 LYS CA 2 15 LYS C  146.00   14.00  -99.62  -60.65  -67.17    .  . 0 "[    .    1    .    2]" 
       97 PSI 2 15 LYS N 2 15 LYS CA 2 15 LYS C  2 16 LYS N   88.00 -152.00  131.51   91.54  152.97    .  . 0 "[    .    1    .    2]" 
       98 PHI 2 15 LYS C 2 16 LYS N  2 16 LYS CA 2 16 LYS C -108.00  -48.00  -98.38 -106.01 -108.21 2.12 15 0 "[    .    1    .    2]" 
       99 PSI 2 16 LYS N 2 16 LYS CA 2 16 LYS C  2 17 PRO N   79.00 -167.00  125.32   97.66  161.34    .  . 0 "[    .    1    .    2]" 
    stop_

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