data_5aay


save_dihedral_constraint_statistics_1
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              9
    _TA_constraint_stats_list.Viol_count                    10
    _TA_constraint_stats_list.Viol_total                    35.82
    _TA_constraint_stats_list.Viol_max                      0.43
    _TA_constraint_stats_list.Viol_rms                      0.05
    _TA_constraint_stats_list.Viol_average_all_restraints   0.01
    _TA_constraint_stats_list.Viol_average_violations_only  0.18
    _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  6 PHE N 1  6 PHE CA 1  6 PHE CB 1  6 PHE CG -105.00  -15.00  -55.07  -77.89  -41.04    . . 0 "[    .    1    .    2]" 
       2 . 1  8 CYS N 1  8 CYS CA 1  8 CYS CB 1  8 CYS SG  135.00 -135.00 -177.82  179.14 -173.91    . . 0 "[    .    1    .    2]" 
       3 . 1 10 LYS N 1 10 LYS CA 1 10 LYS CB 1 10 LYS CG -105.00  -15.00 -104.24 -104.62 -104.96 0.43 4 0 "[    .    1    .    2]" 
       4 . 1 11 CYS N 1 11 CYS CA 1 11 CYS CB 1 11 CYS SG   15.00  105.00   57.18   53.51   51.42    . . 0 "[    .    1    .    2]" 
       5 . 1 13 TYR N 1 13 TYR CA 1 13 TYR CB 1 13 TYR CG  135.00 -135.00  167.07  161.98  171.49    . . 0 "[    .    1    .    2]" 
       6 . 1 21 LEU N 1 21 LEU CA 1 21 LEU CB 1 21 LEU CG  135.00 -135.00  172.30  164.73 -177.25    . . 0 "[    .    1    .    2]" 
       7 . 1 24 HIS N 1 24 HIS CA 1 24 HIS CB 1 24 HIS CG  135.00 -135.00  172.96  171.78  170.87    . . 0 "[    .    1    .    2]" 
       8 . 1 25 VAL N 1 25 VAL CA 1 25 VAL CB 1 25 VAL HB  135.00 -135.00  160.38  168.53  166.11    . . 0 "[    .    1    .    2]" 
       9 . 1 28 CYS N 1 28 CYS CA 1 28 CYS CB 1 28 CYS SG  135.00 -135.00 -176.84  175.63 -153.54    . . 0 "[    .    1    .    2]" 
    stop_

save_


save_dihedral_constraint_statistics_2
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              36
    _TA_constraint_stats_list.Viol_count                    154
    _TA_constraint_stats_list.Viol_total                    463.61
    _TA_constraint_stats_list.Viol_max                      0.55
    _TA_constraint_stats_list.Viol_rms                      0.08
    _TA_constraint_stats_list.Viol_average_all_restraints   0.03
    _TA_constraint_stats_list.Viol_average_violations_only  0.15
    _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  6 PHE C 1  7 CYS N  1  7 CYS CA 1  7 CYS C -139.50 -78.90 -121.41 -132.45 -111.24    .  . 0 "[    .    1    .    2]" 
        2 . 1  7 CYS C 1  8 CYS N  1  8 CYS CA 1  8 CYS C -129.00 -67.80  -74.39  -67.96  -71.03 0.08  2 0 "[    .    1    .    2]" 
        3 . 1  9 PRO C 1 10 LYS N  1 10 LYS CA 1 10 LYS C -111.40 -71.20  -95.87  -97.87 -101.28 0.07 20 0 "[    .    1    .    2]" 
        4 . 1 12 GLN C 1 13 TYR N  1 13 TYR CA 1 13 TYR C -114.60 -58.40  -62.29 -114.60  -58.33 0.07 16 0 "[    .    1    .    2]" 
        5 . 1 13 TYR C 1 14 GLN N  1 14 GLN CA 1 14 GLN C -139.20 -75.80 -100.46  -91.50  -92.85 0.03 20 0 "[    .    1    .    2]" 
        6 . 1 14 GLN C 1 15 ALA N  1 15 ALA CA 1 15 ALA C -142.30 -47.50 -117.84 -131.44  -81.46    .  . 0 "[    .    1    .    2]" 
        7 . 1 15 ALA C 1 16 PRO N  1 16 PRO CA 1 16 PRO C  -78.30 -46.50  -70.48  -77.77  -65.95    .  . 0 "[    .    1    .    2]" 
        8 . 1 17 ASP C 1 18 MET N  1 18 MET CA 1 18 MET C  -98.70 -35.10  -79.11  -90.82  -94.26    .  . 0 "[    .    1    .    2]" 
        9 . 1 18 MET C 1 19 ASP N  1 19 ASP CA 1 19 ASP C  -69.40 -52.20  -66.43  -63.41  -63.88    .  . 0 "[    .    1    .    2]" 
       10 . 1 19 ASP C 1 20 THR N  1 20 THR CA 1 20 THR C  -73.80 -55.20  -58.38  -60.45  -55.97    .  . 0 "[    .    1    .    2]" 
       11 . 1 20 THR C 1 21 LEU N  1 21 LEU CA 1 21 LEU C  -70.90 -58.50  -64.33  -67.54  -60.36    .  . 0 "[    .    1    .    2]" 
       12 . 1 21 LEU C 1 22 GLN N  1 22 GLN CA 1 22 GLN C  -68.90 -56.90  -62.66  -62.86  -63.74    .  . 0 "[    .    1    .    2]" 
       13 . 1 22 GLN C 1 23 ILE N  1 23 ILE CA 1 23 ILE C  -77.80 -54.60  -72.55  -68.54  -69.37    .  . 0 "[    .    1    .    2]" 
       14 . 1 23 ILE C 1 24 HIS N  1 24 HIS CA 1 24 HIS C  -66.80 -57.40  -67.11  -67.33  -66.95 0.53  2 0 "[    .    1    .    2]" 
       15 . 1 24 HIS C 1 25 VAL N  1 25 VAL CA 1 25 VAL C  -74.90 -54.50  -69.97  -73.42  -67.41    .  . 0 "[    .    1    .    2]" 
       16 . 1 25 VAL C 1 26 MET N  1 26 MET CA 1 26 MET C  -70.60 -53.60  -53.35  -53.68  -53.05 0.55  6 0 "[    .    1    .    2]" 
       17 . 1 26 MET C 1 27 GLU N  1 27 GLU CA 1 27 GLU C -120.10 -80.50 -119.23 -116.06 -118.12 0.16 18 0 "[    .    1    .    2]" 
       18 . 1 28 CYS C 1 29 ILE N  1 29 ILE CA 1 29 ILE C -116.70 -49.70  -86.17  -87.36  -88.90    .  . 0 "[    .    1    .    2]" 
       19 . 1  7 CYS N 1  7 CYS CA 1  7 CYS C  1  8 CYS N   98.50 146.70  128.88  119.48  145.53    .  . 0 "[    .    1    .    2]" 
       20 . 1  8 CYS N 1  8 CYS CA 1  8 CYS C  1  9 PRO N  101.20 151.80  121.56  112.49  130.10    .  . 0 "[    .    1    .    2]" 
       21 . 1 10 LYS N 1 10 LYS CA 1 10 LYS C  1 11 CYS N  -44.60   2.80  -41.72  -44.90  -36.75 0.30 17 0 "[    .    1    .    2]" 
       22 . 1 13 TYR N 1 13 TYR CA 1 13 TYR C  1 14 GLN N  114.40 153.20  141.37  139.62  137.61 0.11  4 0 "[    .    1    .    2]" 
       23 . 1 14 GLN N 1 14 GLN CA 1 14 GLN C  1 15 ALA N   87.80 146.80  137.51  133.23  122.08 0.16  2 0 "[    .    1    .    2]" 
       24 . 1 15 ALA N 1 15 ALA CA 1 15 ALA C  1 16 PRO N   94.30 166.10  144.01  145.17  144.82    .  . 0 "[    .    1    .    2]" 
       25 . 1 16 PRO N 1 16 PRO CA 1 16 PRO C  1 17 ASP N  -36.60 -10.40  -15.13  -21.03  -12.60    .  . 0 "[    .    1    .    2]" 
       26 . 1 18 MET N 1 18 MET CA 1 18 MET C  1 19 ASP N  -58.80 -19.20  -30.98  -36.07  -39.89    .  . 0 "[    .    1    .    2]" 
       27 . 1 19 ASP N 1 19 ASP CA 1 19 ASP C  1 20 THR N  -56.00 -35.80  -54.79  -56.17  -49.28 0.17  2 0 "[    .    1    .    2]" 
       28 . 1 20 THR N 1 20 THR CA 1 20 THR C  1 21 LEU N  -46.60 -36.80  -36.72  -36.85  -36.63 0.17 14 0 "[    .    1    .    2]" 
       29 . 1 21 LEU N 1 21 LEU CA 1 21 LEU C  1 22 GLN N  -47.20 -38.60  -45.76  -47.38  -42.19 0.18 17 0 "[    .    1    .    2]" 
       30 . 1 22 GLN N 1 22 GLN CA 1 22 GLN C  1 23 ILE N  -47.90 -30.50  -34.08  -40.75  -30.45 0.05 13 0 "[    .    1    .    2]" 
       31 . 1 23 ILE N 1 23 ILE CA 1 23 ILE C  1 24 HIS N  -50.30 -31.10  -35.06  -32.38  -32.63    .  . 0 "[    .    1    .    2]" 
       32 . 1 24 HIS N 1 24 HIS CA 1 24 HIS C  1 25 VAL N  -47.70 -34.10  -47.25  -45.87  -47.15 0.36 16 0 "[    .    1    .    2]" 
       33 . 1 25 VAL N 1 25 VAL CA 1 25 VAL C  1 26 MET N  -53.10 -26.70  -36.11  -41.51  -33.52    .  . 0 "[    .    1    .    2]" 
       34 . 1 26 MET N 1 26 MET CA 1 26 MET C  1 27 GLU N  -38.40 -25.40  -26.53  -26.00  -26.52 0.28  2 0 "[    .    1    .    2]" 
       35 . 1 27 GLU N 1 27 GLU CA 1 27 GLU C  1 28 CYS N  -27.10  35.10  -21.37  -27.42    7.65 0.32  9 0 "[    .    1    .    2]" 
       36 . 1 29 ILE N 1 29 ILE CA 1 29 ILE C  1 30 GLU N  104.80 155.20  130.37  129.24  126.30    .  . 0 "[    .    1    .    2]" 
    stop_

save_

