data_2juu


save_distance_constraint_statistics_1
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              23
    _TA_constraint_stats_list.Viol_count                    84
    _TA_constraint_stats_list.Viol_total                    8292.36
    _TA_constraint_stats_list.Viol_max                      35.91
    _TA_constraint_stats_list.Viol_rms                      5.02
    _TA_constraint_stats_list.Viol_average_all_restraints   1.60
    _TA_constraint_stats_list.Viol_average_violations_only  6.58
    _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 . 2  4 GLN C 2  5 HIS N  2  5 HIS CA 2  5 HIS C    -90.00  -40.00 -100.28 -101.62 -103.27 15.17  5 11 "[**-*+** *1 * **]" 
        2 . 2  9 SER C 2 10 ASP N  2 10 ASP CA 2 10 ASP C    -90.00  -40.00  -67.17  -68.78  -65.40     .  .  0 "[    .    1    .]" 
        3 . 2 10 ASP C 2 11 LEU N  2 11 LEU CA 2 11 LEU C    -90.00  -40.00  -77.08  -77.52  -77.63     .  .  0 "[    .    1    .]" 
        4 . 2 11 LEU C 2 12 VAL N  2 12 VAL CA 2 12 VAL C    -90.00  -40.00  -71.25  -75.37  -65.57     .  .  0 "[    .    1    .]" 
        5 . 2 12 VAL C 2 13 GLU N  2 13 GLU CA 2 13 GLU C    -90.00  -40.00  -60.35  -66.47  -49.37     .  .  0 "[    .    1    .]" 
        6 . 2 13 GLU C 2 14 ALA N  2 14 ALA CA 2 14 ALA C    -90.00  -40.00  -60.99  -64.89  -56.14     .  .  0 "[    .    1    .]" 
        7 . 2 14 ALA C 2 15 LEU N  2 15 LEU CA 2 15 LEU C    -90.00  -40.00  -52.41  -58.47  -47.40     .  .  0 "[    .    1    .]" 
        8 . 2 15 LEU C 2 16 TYR N  2 16 TYR CA 2 16 TYR C    -90.00  -40.00  -64.68  -62.50  -63.00     .  .  0 "[    .    1    .]" 
        9 . 2 16 TYR C 2 17 LEU N  2 17 LEU CA 2 17 LEU C    -90.00  -40.00  -57.45  -65.66  -50.18     .  .  0 "[    .    1    .]" 
       10 . 2 17 LEU C 2 18 VAL N  2 18 VAL CA 2 18 VAL C    -90.00  -40.00  -51.22  -55.73  -44.22     .  .  0 "[    .    1    .]" 
       11 . 2  1 PHE C 2  2 VAL N  2  2 VAL CA 2  2 VAL C   -160.00  -80.00 -130.14 -114.40 -125.04  0.88 14  0 "[    .    1    .]" 
       12 . 2  3 ASN C 2  4 GLN N  2  4 GLN CA 2  4 GLN C   -160.00  -80.00 -144.36 -154.34 -157.75  0.32 10  0 "[    .    1    .]" 
       13 . 2  5 HIS C 2  6 LEU N  2  6 LEU CA 2  6 LEU C   -160.00  -80.00 -159.45 -161.45 -161.68  1.93 14  0 "[    .    1    .]" 
       14 . 1  4 GLU C 1  5 GLN N  1  5 GLN CA 1  5 GLN C   -160.00  -80.00  -58.84  -54.57  -56.18 35.91 12 15  [***-*******+***]  
       15 . 2 18 VAL N 2 18 VAL CA 2 18 VAL CB 2 18 VAL CG1 -100.00  -20.00  -79.78  -84.16  -71.25     .  .  0 "[    .    1    .]" 
       16 . 2  5 HIS N 2  5 HIS CA 2  5 HIS CB 2  5 HIS CG  -100.00  -20.00  -19.31  -25.80  -17.26  2.74 14  0 "[    .    1    .]" 
       17 . 2  6 LEU N 2  6 LEU CA 2  6 LEU CB 2  6 LEU CG    20.00  100.00   17.73   16.89   16.48  3.75  8  0 "[    .    1    .]" 
       18 . 2 10 ASP N 2 10 ASP CA 2 10 ASP CB 2 10 ASP CG  -100.00  -20.00  -61.63  -60.77  -60.87     .  .  0 "[    .    1    .]" 
       19 . 2 11 LEU N 2 11 LEU CA 2 11 LEU CB 2 11 LEU CG   140.00 -140.00  176.02  175.88  175.00     .  .  0 "[    .    1    .]" 
       20 . 2 12 VAL N 2 12 VAL CA 2 12 VAL CB 2 12 VAL CG1 -100.00  -20.00  -58.89  -56.74  -57.07     .  .  0 "[    .    1    .]" 
       21 . 2 19 CYS N 2 19 CYS CA 2 19 CYS CB 2 19 CYS SG  -100.00  -20.00 -100.49 -101.80  -94.01  1.80  3  0 "[    .    1    .]" 
       22 . 2  4 GLN N 2  4 GLN CA 2  4 GLN CB 2  4 GLN CG   140.00 -140.00 -149.05 -161.04 -143.02     .  .  0 "[    .    1    .]" 
       23 . 2 17 LEU N 2 17 LEU CA 2 17 LEU CB 2 17 LEU CG   140.00 -140.00 -146.70 -144.31 -145.95     .  .  0 "[    .    1    .]" 
    stop_

save_

