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
468385 1a3p 4201 cing 4-filtered-FRED Wattos check violation dihedral angle


data_1a3p


save_distance_constraint_statistics_1
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              35
    _TA_constraint_stats_list.Viol_count                    95
    _TA_constraint_stats_list.Viol_total                    1541.93
    _TA_constraint_stats_list.Viol_max                      2.45
    _TA_constraint_stats_list.Viol_rms                      0.35
    _TA_constraint_stats_list.Viol_average_all_restraints   0.11
    _TA_constraint_stats_list.Viol_average_violations_only  0.81
    _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  4 PRO C 1  5 SER N  1  5 SER CA 1  5 SER C  -100.00  -20.00  -58.51  -19.89  -19.91 0.99 11 0 "[    .    1    .    2]" 
        2 . 1  5 SER C 1  6 SER N  1  6 SER CA 1  6 SER C  -180.00  -60.00 -149.68 -145.06 -146.49    .  . 0 "[    .    1    .    2]" 
        3 . 1  6 SER C 1  7 TYR N  1  7 TYR CA 1  7 TYR C  -180.00  -60.00 -121.96 -129.84 -110.51    .  . 0 "[    .    1    .    2]" 
        4 . 1  7 TYR C 1  8 ASP N  1  8 ASP CA 1  8 ASP C  -100.00  -20.00  -76.64 -100.06 -100.09 1.01 10 0 "[    .    1    .    2]" 
        5 . 1  9 GLY C 1 10 TYR N  1 10 TYR CA 1 10 TYR C   -90.00  -30.00  -91.31  -91.52  -91.71 2.45  3 0 "[    .    1    .    2]" 
        6 . 1 10 TYR C 1 11 CYS N  1 11 CYS CA 1 11 CYS C  -160.00  -80.00 -122.15 -137.07 -114.68    .  . 0 "[    .    1    .    2]" 
        7 . 1 11 CYS C 1 12 LEU N  1 12 LEU CA 1 12 LEU C  -160.00  -80.00 -106.75 -104.00 -104.38    .  . 0 "[    .    1    .    2]" 
        8 . 1 12 LEU C 1 13 ASN N  1 13 ASN CA 1 13 ASN C  -150.00  -90.00 -143.10 -149.82 -121.81    .  . 0 "[    .    1    .    2]" 
        9 . 1 15 GLY C 1 16 VAL N  1 16 VAL CA 1 16 VAL C  -180.00  -60.00  -93.68  -95.73  -95.93    .  . 0 "[    .    1    .    2]" 
       10 . 1 16 VAL C 1 17 ABA N  1 17 ABA CA 1 17 ABA C  -180.00  -60.00  -60.39  -70.42  -58.93 1.07  1 0 "[    .    1    .    2]" 
       11 . 1 17 ABA C 1 18 MET N  1 18 MET CA 1 18 MET C  -150.00  -90.00 -124.13 -117.04 -119.31    .  . 0 "[    .    1    .    2]" 
       12 . 1 18 MET C 1 19 HIS N  1 19 HIS CA 1 19 HIS C  -180.00  -60.00  -87.57 -111.70  -62.57    .  . 0 "[    .    1    .    2]" 
       13 . 1 19 HIS C 1 20 ILE N  1 20 ILE CA 1 20 ILE C  -160.00  -80.00 -102.82  -95.38  -99.98    .  . 0 "[    .    1    .    2]" 
       14 . 1 20 ILE C 1 21 GLU N  1 21 GLU CA 1 21 GLU C  -100.00  -20.00  -31.04  -38.84  -20.12    .  . 0 "[    .    1    .    2]" 
       15 . 1 21 GLU C 1 22 SER N  1 22 SER CA 1 22 SER C  -100.00  -20.00  -29.47  -34.91  -25.08    .  . 0 "[    .    1    .    2]" 
       16 . 1 22 SER C 1 23 LEU N  1 23 LEU CA 1 23 LEU C  -150.00  -90.00 -114.34 -119.50 -107.37    .  . 0 "[    .    1    .    2]" 
       17 . 1 23 LEU C 1 24 ASP N  1 24 ASP CA 1 24 ASP C  -150.00  -90.00 -147.55 -149.89 -144.49    .  . 0 "[    .    1    .    2]" 
       18 . 1 24 ASP C 1 25 SER N  1 25 SER CA 1 25 SER C  -160.00  -80.00 -155.07 -154.52 -156.05    .  . 0 "[    .    1    .    2]" 
       19 . 1 25 SER C 1 26 TYR N  1 26 TYR CA 1 26 TYR C  -160.00  -80.00  -98.25 -100.30 -100.84    .  . 0 "[    .    1    .    2]" 
       20 . 1 26 TYR C 1 27 THR N  1 27 THR CA 1 27 THR C  -160.00  -80.00 -150.17 -160.01 -146.50 0.01 17 0 "[    .    1    .    2]" 
       21 . 1 27 THR C 1 28 CYS N  1 28 CYS CA 1 28 CYS C  -150.00  -90.00 -122.11 -125.18 -125.34    .  . 0 "[    .    1    .    2]" 
       22 . 1 28 CYS C 1 29 ASN N  1 29 ASN CA 1 29 ASN C  -150.00  -90.00 -104.46 -106.85 -107.82 0.51 15 0 "[    .    1    .    2]" 
       23 . 1 29 ASN C 1 30 CYS N  1 30 CYS CA 1 30 CYS C  -180.00  -60.00  -83.95  -96.59  -98.57 0.62  4 0 "[    .    1    .    2]" 
       24 . 1 30 CYS C 1 31 VAL N  1 31 VAL CA 1 31 VAL C  -180.00  -60.00  -84.01 -153.77  -58.97 1.03 10 0 "[    .    1    .    2]" 
       25 . 1 31 VAL C 1 32 ILE N  1 32 ILE CA 1 32 ILE C   -90.00  -30.00  -49.60  -58.42  -41.78    .  . 0 "[    .    1    .    2]" 
       26 . 1 33 GLY C 1 34 TYR N  1 34 TYR CA 1 34 TYR C  -150.00  -90.00 -125.04 -141.19  -98.91    .  . 0 "[    .    1    .    2]" 
       27 . 1 34 TYR C 1 35 SER N  1 35 SER CA 1 35 SER C  -180.00  -60.00 -132.89 -130.91 -131.62    .  . 0 "[    .    1    .    2]" 
       28 . 1 37 ASP C 1 38 ARG N  1 38 ARG CA 1 38 ARG C  -150.00  -90.00 -132.25 -135.52 -137.28    .  . 0 "[    .    1    .    2]" 
       29 . 1 39 CYS C 1 40 GLN N  1 40 GLN CA 1 40 GLN C  -150.00  -90.00  -88.63  -88.47  -88.61 2.01 20 0 "[    .    1    .    2]" 
       30 . 1 40 GLN C 1 41 THR N  1 41 THR CA 1 41 THR C  -150.00  -90.00 -114.83  -96.35 -106.31    .  . 0 "[    .    1    .    2]" 
       31 . 1 10 TYR N 1 10 TYR CA 1 10 TYR CB 1 10 TYR CG  140.00 -140.00 -170.22 -161.32 -162.98    .  . 0 "[    .    1    .    2]" 
       32 . 1 11 CYS N 1 11 CYS CA 1 11 CYS CB 1 11 CYS SG -100.00  -20.00  -49.29  -55.77  -41.58    .  . 0 "[    .    1    .    2]" 
       33 . 1 17 ABA N 1 17 ABA CA 1 17 ABA CB 1 17 ABA CG  140.00 -140.00  173.89  167.94 -172.58    .  . 0 "[    .    1    .    2]" 
       34 . 1 25 SER N 1 25 SER CA 1 25 SER CB 1 25 SER OG   20.00  100.00   90.91   90.12   88.65 0.11  8 0 "[    .    1    .    2]" 
       35 . 1 26 TYR N 1 26 TYR CA 1 26 TYR CB 1 26 TYR CG  140.00 -140.00  141.21  140.47  140.06 0.74 14 0 "[    .    1    .    2]" 
    stop_

save_



Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Friday, March 29, 2024 12:18:47 PM GMT (wattos1)