NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage program type subtype subsubtype
481685 1ffm cing 4-filtered-FRED Wattos check violation dihedral angle


data_1ffm


save_dihedral_constraint_statistics_1
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              74
    _TA_constraint_stats_list.Viol_count                    9
    _TA_constraint_stats_list.Viol_total                    159.67
    _TA_constraint_stats_list.Viol_max                      159.19
    _TA_constraint_stats_list.Viol_rms                      18.57
    _TA_constraint_stats_list.Viol_average_all_restraints   2.16
    _TA_constraint_stats_list.Viol_average_violations_only  17.74
    _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  3 GLY C  1  4 ASP N  1  4 ASP CA 1  4 ASP C   -150.00  -90.00 -113.71 -113.71 -113.71      . . 0 "[ ]" 
        2 . 1  6 CYS C  1  7 ALA N  1  7 ALA CA 1  7 ALA C    -90.00  -50.00  -90.11  -90.11  -90.11   0.11 1 0 "[ ]" 
        3 . 1  7 ALA C  1  8 SER N  1  8 SER CA 1  8 SER C   -150.00  -90.00  -98.82  -98.82  -98.82      . . 0 "[ ]" 
        4 . 1 15 GLY C  1 16 SER N  1 16 SER CA 1 16 SER C   -150.00  -90.00  -89.95  -89.95  -89.95   0.05 1 0 "[ ]" 
        5 . 1 16 SER C  1 17 CYS N  1 17 CYS CA 1 17 CYS C   -150.00  -90.00  -89.87  -89.87  -89.87   0.13 1 0 "[ ]" 
        6 . 1 17 CYS C  1 18 LYS N  1 18 LYS CA 1 18 LYS C   -150.00  -90.00 -137.33 -137.33 -137.33      . . 0 "[ ]" 
        7 . 1 19 ASP C  1 20 GLN N  1 20 GLN CA 1 20 GLN C   -150.00  -90.00 -120.03 -120.03 -120.03      . . 0 "[ ]" 
        8 . 1 22 GLN C  1 23 SER N  1 23 SER CA 1 23 SER C   -180.00  -20.00  -96.10  -96.10  -96.10      . . 0 "[ ]" 
        9 . 1 23 SER C  1 24 TYR N  1 24 TYR CA 1 24 TYR C   -150.00  -90.00 -128.71 -128.71 -128.71      . . 0 "[ ]" 
       10 . 1 24 TYR C  1 25 ILE N  1 25 ILE CA 1 25 ILE C   -150.00  -90.00 -148.30 -148.30 -148.30      . . 0 "[ ]" 
       11 . 1 25 ILE C  1 26 CYS N  1 26 CYS CA 1 26 CYS C   -150.00  -90.00 -102.50 -102.50 -102.50      . . 0 "[ ]" 
       12 . 1 26 CYS C  1 27 PHE N  1 27 PHE CA 1 27 PHE C   -150.00  -90.00  -89.92  -89.92  -89.92   0.08 1 0 "[ ]" 
       13 . 1 30 PRO C  1 31 ALA N  1 31 ALA CA 1 31 ALA C   -150.00  -90.00  -89.95  -89.95  -89.95   0.05 1 0 "[ ]" 
       14 . 1 31 ALA C  1 32 PHE N  1 32 PHE CA 1 32 PHE C   -150.00  -90.00 -123.39 -123.39 -123.39      . . 0 "[ ]" 
       15 . 1 32 PHE C  1 33 GLU N  1 33 GLU CA 1 33 GLU C   -150.00  -90.00 -145.71 -145.71 -145.71      . . 0 "[ ]" 
       16 . 1 34 GLY C  1 35 ARG N  1 35 ARG CA 1 35 ARG C    -90.00  -50.00  -60.87  -60.87  -60.87      . . 0 "[ ]" 
       17 . 1 35 ARG C  1 36 ASN N  1 36 ASN CA 1 36 ASN C   -150.00  -90.00 -109.02 -109.02 -109.02      . . 0 "[ ]" 
       18 . 1  1 SER CA 1  1 SER C  1  2 ASP N  1  2 ASP CA   170.00 -170.00 -180.00 -180.00 -180.00      . . 0 "[ ]" 
       19 . 1  2 ASP CA 1  2 ASP C  1  3 GLY N  1  3 GLY CA   170.00 -170.00 -179.94 -179.94 -179.94      . . 0 "[ ]" 
       20 . 1  3 GLY CA 1  3 GLY C  1  4 ASP N  1  4 ASP CA   170.00 -170.00 -179.98 -179.98 -179.98      . . 0 "[ ]" 
       21 . 1  4 ASP CA 1  4 ASP C  1  5 GLN N  1  5 GLN CA   170.00 -170.00 -179.98 -179.98 -179.98      . . 0 "[ ]" 
       22 . 1  5 GLN CA 1  5 GLN C  1  6 CYS N  1  6 CYS CA   170.00 -170.00  179.91  179.91  179.91      . . 0 "[ ]" 
       23 . 1  6 CYS CA 1  6 CYS C  1  7 ALA N  1  7 ALA CA   170.00 -170.00 -179.79 -179.79 -179.79      . . 0 "[ ]" 
       24 . 1  7 ALA CA 1  7 ALA C  1  8 SER N  1  8 SER CA   170.00 -170.00 -179.76 -179.76 -179.76      . . 0 "[ ]" 
       25 . 1  8 SER CA 1  8 SER C  1  9 SER N  1  9 SER CA   170.00 -170.00  179.80  179.80  179.80      . . 0 "[ ]" 
       26 . 1  9 SER CA 1  9 SER C  1 10 PRO N  1 10 PRO CA   170.00 -170.00  179.93  179.93  179.93      . . 0 "[ ]" 
       27 . 1 11 CYS CA 1 11 CYS C  1 12 GLN N  1 12 GLN CA   170.00 -170.00 -179.96 -179.96 -179.96      . . 0 "[ ]" 
       28 . 1 12 GLN CA 1 12 GLN C  1 13 ASN N  1 13 ASN CA   170.00 -170.00  179.89  179.89  179.89      . . 0 "[ ]" 
       29 . 1 13 ASN CA 1 13 ASN C  1 14 GLY N  1 14 GLY CA   170.00 -170.00  179.79  179.79  179.79      . . 0 "[ ]" 
       30 . 1 14 GLY CA 1 14 GLY C  1 15 GLY N  1 15 GLY CA   170.00 -170.00 -179.82 -179.82 -179.82      . . 0 "[ ]" 
       31 . 1 15 GLY CA 1 15 GLY C  1 16 SER N  1 16 SER CA   170.00 -170.00  179.77  179.77  179.77      . . 0 "[ ]" 
       32 . 1 16 SER CA 1 16 SER C  1 17 CYS N  1 17 CYS CA   170.00 -170.00 -179.55 -179.55 -179.55      . . 0 "[ ]" 
       33 . 1 17 CYS CA 1 17 CYS C  1 18 LYS N  1 18 LYS CA   170.00 -170.00  179.63  179.63  179.63      . . 0 "[ ]" 
       34 . 1 18 LYS CA 1 18 LYS C  1 19 ASP N  1 19 ASP CA   170.00 -170.00 -179.80 -179.80 -179.80      . . 0 "[ ]" 
       35 . 1 19 ASP CA 1 19 ASP C  1 20 GLN N  1 20 GLN CA   170.00 -170.00 -179.98 -179.98 -179.98      . . 0 "[ ]" 
       36 . 1 20 GLN CA 1 20 GLN C  1 21 LEU N  1 21 LEU CA   170.00 -170.00 -180.00 -180.00 -180.00      . . 0 "[ ]" 
       37 . 1 21 LEU CA 1 21 LEU C  1 22 GLN N  1 22 GLN CA   170.00 -170.00 -179.97 -179.97 -179.97      . . 0 "[ ]" 
       38 . 1 22 GLN CA 1 22 GLN C  1 23 SER N  1 23 SER CA   170.00 -170.00  179.99  179.99  179.99      . . 0 "[ ]" 
       39 . 1 23 SER CA 1 23 SER C  1 24 TYR N  1 24 TYR CA   170.00 -170.00  179.89  179.89  179.89      . . 0 "[ ]" 
       40 . 1 24 TYR CA 1 24 TYR C  1 25 ILE N  1 25 ILE CA   170.00 -170.00 -179.34 -179.34 -179.34      . . 0 "[ ]" 
       41 . 1 25 ILE CA 1 25 ILE C  1 26 CYS N  1 26 CYS CA   170.00 -170.00  179.87  179.87  179.87      . . 0 "[ ]" 
       42 . 1 26 CYS CA 1 26 CYS C  1 27 PHE N  1 27 PHE CA   170.00 -170.00  179.77  179.77  179.77      . . 0 "[ ]" 
       43 . 1 27 PHE CA 1 27 PHE C  1 28 CYS N  1 28 CYS CA   170.00 -170.00 -179.58 -179.58 -179.58      . . 0 "[ ]" 
       44 . 1 28 CYS CA 1 28 CYS C  1 29 LEU N  1 29 LEU CA   170.00 -170.00  180.00  180.00  180.00      . . 0 "[ ]" 
       45 . 1 29 LEU CA 1 29 LEU C  1 30 PRO N  1 30 PRO CA   170.00 -170.00 -179.97 -179.97 -179.97      . . 0 "[ ]" 
       46 . 1 31 ALA CA 1 31 ALA C  1 32 PHE N  1 32 PHE CA   170.00 -170.00  179.88  179.88  179.88      . . 0 "[ ]" 
       47 . 1 32 PHE CA 1 32 PHE C  1 33 GLU N  1 33 GLU CA   170.00 -170.00 -179.88 -179.88 -179.88      . . 0 "[ ]" 
       48 . 1 33 GLU CA 1 33 GLU C  1 34 GLY N  1 34 GLY CA   170.00 -170.00 -179.99 -179.99 -179.99      . . 0 "[ ]" 
       49 . 1 34 GLY CA 1 34 GLY C  1 35 ARG N  1 35 ARG CA   170.00 -170.00  179.95  179.95  179.95      . . 0 "[ ]" 
       50 . 1 35 ARG CA 1 35 ARG C  1 36 ASN N  1 36 ASN CA   170.00 -170.00  179.78  179.78  179.78      . . 0 "[ ]" 
       51 . 1 36 ASN CA 1 36 ASN C  1 37 CYS N  1 37 CYS CA   170.00 -170.00 -179.84 -179.84 -179.84      . . 0 "[ ]" 
       52 . 1 37 CYS CA 1 37 CYS C  1 38 GLU N  1 38 GLU CA   170.00 -170.00  179.89  179.89  179.89      . . 0 "[ ]" 
       53 . 1 38 GLU CA 1 38 GLU C  1 39 THR N  1 39 THR CA   170.00 -170.00  179.91  179.91  179.91      . . 0 "[ ]" 
       54 . 1 39 THR CA 1 39 THR C  1 40 HIS N  1 40 HIS CA   170.00 -170.00 -179.95 -179.95 -179.95      . . 0 "[ ]" 
       55 . 1 40 HIS CA 1 40 HIS C  1 41 LYS N  1 41 LYS CA   170.00 -170.00  179.97  179.97  179.97      . . 0 "[ ]" 
       56 . 1 41 LYS CA 1 41 LYS C  1 42 ASP N  1 42 ASP CA   170.00 -170.00 -179.99 -179.99 -179.99      . . 0 "[ ]" 
       57 . 1 42 ASP CA 1 42 ASP C  1 43 ASP N  1 43 ASP CA   170.00 -170.00  179.98  179.98  179.98      . . 0 "[ ]" 
       58 . 1 43 ASP CA 1 43 ASP C  1 44 GLY N  1 44 GLY CA   170.00 -170.00 -180.00 -180.00 -180.00      . . 0 "[ ]" 
       59 . 1 44 GLY CA 1 44 GLY C  1 45 SER N  1 45 SER CA   170.00 -170.00  179.96  179.96  179.96      . . 0 "[ ]" 
       60 . 1 45 SER CA 1 45 SER C  1 46 ALA N  1 46 ALA CA   170.00 -170.00 -179.99 -179.99 -179.99      . . 0 "[ ]" 
       61 . 1 35 ARG CD 1 35 ARG NE 1 35 ARG CZ 1 35 ARG NH1  170.00 -170.00  -10.81  -10.81  -10.81 159.19 1 1  [+]  
       62 . 1 11 CYS N  1 11 CYS CA 1 11 CYS CB 1 11 CYS SG   -80.00  -40.00  -58.17  -58.17  -58.17      . . 0 "[ ]" 
       63 . 1 13 ASN N  1 13 ASN CA 1 13 ASN CB 1 13 ASN CG   -80.00  -40.00  -79.21  -79.21  -79.21      . . 0 "[ ]" 
       64 . 1 16 SER N  1 16 SER CA 1 16 SER CB 1 16 SER OG   -80.00  -40.00  -77.19  -77.19  -77.19      . . 0 "[ ]" 
       65 . 1 20 GLN N  1 20 GLN CA 1 20 GLN CB 1 20 GLN CG   -80.00  -40.00  -80.02  -80.02  -80.02   0.02 1 0 "[ ]" 
       66 . 1 24 TYR N  1 24 TYR CA 1 24 TYR CB 1 24 TYR CG    39.98   80.02   59.53   59.53   59.53      . . 0 "[ ]" 
       67 . 1 26 CYS N  1 26 CYS CA 1 26 CYS CB 1 26 CYS SG   -80.00  -40.00  -77.47  -77.47  -77.47      . . 0 "[ ]" 
       68 . 1 27 PHE N  1 27 PHE CA 1 27 PHE CB 1 27 PHE CG   -80.00  -40.00  -80.02  -80.02  -80.02   0.02 1 0 "[ ]" 
       69 . 1 28 CYS N  1 28 CYS CA 1 28 CYS CB 1 28 CYS SG   -80.00  -40.00  -63.67  -63.67  -63.67      . . 0 "[ ]" 
       70 . 1 32 PHE N  1 32 PHE CA 1 32 PHE CB 1 32 PHE CG   -80.00  -40.00  -80.02  -80.02  -80.02   0.02 1 0 "[ ]" 
       71 . 1 36 ASN N  1 36 ASN CA 1 36 ASN CB 1 36 ASN CG   -80.00  -40.00  -80.00  -80.00  -80.00      . . 0 "[ ]" 
       72 . 1 37 CYS N  1 37 CYS CA 1 37 CYS CB 1 37 CYS SG   -80.00  -40.00  -72.82  -72.82  -72.82      . . 0 "[ ]" 
       73 . 1 38 GLU N  1 38 GLU CA 1 38 GLU CB 1 38 GLU CG    40.00   80.00   58.65   58.65   58.65      . . 0 "[ ]" 
       74 . 1 41 LYS N  1 41 LYS CA 1 41 LYS CB 1 41 LYS CG   -80.00  -40.00  -62.33  -62.33  -62.33      . . 0 "[ ]" 
    stop_

save_



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