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
472679 1ajy cing 4-filtered-FRED Wattos check violation dihedral angle


data_1ajy


save_distance_constraint_statistics_1
    _TA_constraint_stats_list.Sf_category                   torsion_angle_constraint_statistics
    _TA_constraint_stats_list.Constraint_count              96
    _TA_constraint_stats_list.Viol_count                    64
    _TA_constraint_stats_list.Viol_total                    708.76
    _TA_constraint_stats_list.Viol_max                      4.18
    _TA_constraint_stats_list.Viol_rms                      0.25
    _TA_constraint_stats_list.Viol_average_all_restraints   0.04
    _TA_constraint_stats_list.Viol_average_violations_only  0.85
    _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 VAL C  1  4 ALA N  1  4 ALA CA 1  4 ALA C   -180.00  -20.00 -113.28  -84.39  -93.10    .  . 0 "[    .    1   ]" 
        2 . 2  3 VAL C  2  4 ALA N  2  4 ALA CA 2  4 ALA C   -180.00  -20.00 -118.20  -92.83 -117.29    .  . 0 "[    .    1   ]" 
        3 . 1  4 ALA C  1  5 CYS N  1  5 CYS CA 1  5 CYS C    -90.00  -20.00  -65.38  -75.46  -54.64    .  . 0 "[    .    1   ]" 
        4 . 2  4 ALA C  2  5 CYS N  2  5 CYS CA 2  5 CYS C    -90.00  -20.00  -63.93  -64.26  -64.63    .  . 0 "[    .    1   ]" 
        5 . 1  5 CYS C  1  6 LEU N  1  6 LEU CA 1  6 LEU C    -90.00  -20.00  -65.08  -71.22  -72.34    .  . 0 "[    .    1   ]" 
        6 . 2  5 CYS C  2  6 LEU N  2  6 LEU CA 2  6 LEU C    -90.00  -20.00  -70.99  -77.93  -64.39    .  . 0 "[    .    1   ]" 
        7 . 1  6 LEU C  1  7 SER N  1  7 SER CA 1  7 SER C    -90.00  -20.00  -64.11  -72.78  -74.93    .  . 0 "[    .    1   ]" 
        8 . 2  6 LEU C  2  7 SER N  2  7 SER CA 2  7 SER C    -90.00  -20.00  -70.41  -68.25  -72.35    .  . 0 "[    .    1   ]" 
        9 . 1  7 SER C  1  8 CYS N  1  8 CYS CA 1  8 CYS C    -90.00  -20.00  -67.60  -69.03  -76.03    .  . 0 "[    .    1   ]" 
       10 . 2  7 SER C  2  8 CYS N  2  8 CYS CA 2  8 CYS C    -90.00  -20.00  -68.46  -65.18  -67.17    .  . 0 "[    .    1   ]" 
       11 . 1 12 HIS C  1 13 ILE N  1 13 ILE CA 1 13 ILE C   -160.00  -80.00 -103.61 -103.01 -103.39    .  . 0 "[    .    1   ]" 
       12 . 2 12 HIS C  2 13 ILE N  2 13 ILE CA 2 13 ILE C   -160.00  -80.00 -101.85 -108.61  -94.54    .  . 0 "[    .    1   ]" 
       13 . 1 13 ILE C  1 14 LYS N  1 14 LYS CA 1 14 LYS C   -180.00  -20.00  -79.88 -112.30  -67.87    .  . 0 "[    .    1   ]" 
       14 . 2 13 ILE C  2 14 LYS N  2 14 LYS CA 2 14 LYS C   -180.00  -20.00  -78.98  -94.80  -67.94    .  . 0 "[    .    1   ]" 
       15 . 1 14 LYS C  1 15 CYS N  1 15 CYS CA 1 15 CYS C    -90.00  -20.00  -57.80  -52.84  -55.68    .  . 0 "[    .    1   ]" 
       16 . 2 14 LYS C  2 15 CYS N  2 15 CYS CA 2 15 CYS C    -90.00  -20.00  -61.67  -69.29  -51.73    .  . 0 "[    .    1   ]" 
       17 . 1 18 GLY C  1 19 ASN N  1 19 ASN CA 1 19 ASN C   -180.00  -20.00 -144.38 -153.74 -134.75    .  . 0 "[    .    1   ]" 
       18 . 2 18 GLY C  2 19 ASN N  2 19 ASN CA 2 19 ASN C   -180.00  -20.00 -143.07 -147.50 -148.65    .  . 0 "[    .    1   ]" 
       19 . 1 20 PRO C  1 21 CYS N  1 21 CYS CA 1 21 CYS C    -90.00  -20.00  -76.16  -81.01  -89.25 0.53 13 0 "[    .    1   ]" 
       20 . 2 20 PRO C  2 21 CYS N  2 21 CYS CA 2 21 CYS C    -90.00  -20.00  -75.90  -90.56  -64.44 0.56  4 0 "[    .    1   ]" 
       21 . 1 21 CYS C  1 22 GLN N  1 22 GLN CA 1 22 GLN C   -180.00  -20.00 -137.29 -135.97 -136.66    .  . 0 "[    .    1   ]" 
       22 . 2 21 CYS C  2 22 GLN N  2 22 GLN CA 2 22 GLN C   -180.00  -20.00 -137.73 -138.78 -140.57    .  . 0 "[    .    1   ]" 
       23 . 1 24 CYS C  1 25 VAL N  1 25 VAL CA 1 25 VAL C    -90.00  -20.00  -62.20  -64.50  -58.38    .  . 0 "[    .    1   ]" 
       24 . 2 24 CYS C  2 25 VAL N  2 25 VAL CA 2 25 VAL C    -90.00  -20.00  -61.24  -63.31  -64.16    .  . 0 "[    .    1   ]" 
       25 . 1 28 ASN C  1 29 ALA N  1 29 ALA CA 1 29 ALA C   -180.00  -20.00 -122.07 -122.49 -124.15    .  . 0 "[    .    1   ]" 
       26 . 2 28 ASN C  2 29 ALA N  2 29 ALA CA 2 29 ALA C   -180.00  -20.00 -113.78 -118.70 -120.93    .  . 0 "[    .    1   ]" 
       27 . 1 29 ALA C  1 30 ILE N  1 30 ILE CA 1 30 ILE C   -180.00  -20.00  -78.93  -86.06  -96.34    .  . 0 "[    .    1   ]" 
       28 . 2 29 ALA C  2 30 ILE N  2 30 ILE CA 2 30 ILE C   -180.00  -20.00  -88.96  -78.97  -80.44    .  . 0 "[    .    1   ]" 
       29 . 1 30 ILE C  1 31 CYS N  1 31 CYS CA 1 31 CYS C   -180.00  -60.00 -110.88 -112.03 -114.39    .  . 0 "[    .    1   ]" 
       30 . 2 30 ILE C  2 31 CYS N  2 31 CYS CA 2 31 CYS C   -180.00  -60.00 -108.87 -114.66  -90.88    .  . 0 "[    .    1   ]" 
       31 . 1 31 CYS C  1 32 GLU N  1 32 GLU CA 1 32 GLU C   -160.00  -80.00 -148.96 -160.02 -137.94 0.02  4 0 "[    .    1   ]" 
       32 . 2 31 CYS C  2 32 GLU N  2 32 GLU CA 2 32 GLU C   -160.00  -80.00 -148.00 -160.13 -137.03 0.13  5 0 "[    .    1   ]" 
       33 . 1 32 GLU C  1 33 TYR N  1 33 TYR CA 1 33 TYR C   -180.00  -60.00 -124.42 -137.75 -111.78    .  . 0 "[    .    1   ]" 
       34 . 2 32 GLU C  2 33 TYR N  2 33 TYR CA 2 33 TYR C   -180.00  -60.00 -123.08 -139.44  -98.82    .  . 0 "[    .    1   ]" 
       35 . 1 33 TYR C  1 34 LEU N  1 34 LEU CA 1 34 LEU C   -180.00  -20.00 -112.02 -100.81 -112.70    .  . 0 "[    .    1   ]" 
       36 . 2 33 TYR C  2 34 LEU N  2 34 LEU CA 2 34 LEU C   -180.00  -20.00 -120.84 -175.76  -53.59    .  . 0 "[    .    1   ]" 
       37 . 1 34 LEU C  1 35 GLU N  1 35 GLU CA 1 35 GLU C   -180.00  -20.00 -123.09 -154.70 -157.03    .  . 0 "[    .    1   ]" 
       38 . 2 34 LEU C  2 35 GLU N  2 35 GLU CA 2 35 GLU C   -180.00  -20.00 -152.05  179.78 -127.12 0.22 10 0 "[    .    1   ]" 
       39 . 1 39 LYS C  1 40 ILE N  1 40 ILE CA 1 40 ILE C   -180.00  -20.00  -76.95  -87.78  -96.11    .  . 0 "[    .    1   ]" 
       40 . 2 39 LYS C  2 40 ILE N  2 40 ILE CA 2 40 ILE C   -180.00  -20.00  -77.12  -89.08  -97.37    .  . 0 "[    .    1   ]" 
       41 . 1 40 ILE C  1 41 VAL N  1 41 VAL CA 1 41 VAL C   -180.00  -20.00 -156.43  179.74 -149.46 0.26 12 0 "[    .    1   ]" 
       42 . 2 40 ILE C  2 41 VAL N  2 41 VAL CA 2 41 VAL C   -180.00  -20.00 -156.48  179.84 -149.35 0.16 12 0 "[    .    1   ]" 
       43 . 1 69 LEU C  1 70 GLU N  1 70 GLU CA 1 70 GLU C   -180.00  -60.00  -88.20 -176.63  -70.88    .  . 0 "[    .    1   ]" 
       44 . 2 69 LEU C  2 70 GLU N  2 70 GLU CA 2 70 GLU C   -180.00  -60.00  -88.23 -176.58  -70.72    .  . 0 "[    .    1   ]" 
       45 . 1 70 GLU C  1 71 ARG N  1 71 ARG CA 1 71 ARG C   -180.00  -60.00 -118.57  -94.32 -121.87    .  . 0 "[    .    1   ]" 
       46 . 2 70 GLU C  2 71 ARG N  2 71 ARG CA 2 71 ARG C   -180.00  -60.00 -118.60  -94.34 -121.94    .  . 0 "[    .    1   ]" 
       47 . 1  3 VAL N  1  3 VAL CA 1  3 VAL CB 1  3 VAL CG2 -100.00  -20.00  -59.87  -63.72  -56.07    .  . 0 "[    .    1   ]" 
       48 . 2  3 VAL N  2  3 VAL CA 2  3 VAL CB 2  3 VAL CG2 -100.00  -20.00  -59.62  -63.71  -56.23    .  . 0 "[    .    1   ]" 
       49 . 1  6 LEU N  1  6 LEU CA 1  6 LEU CB 1  6 LEU CG  -100.00  -20.00  -98.83 -100.70  -87.59 0.70  4 0 "[    .    1   ]" 
       50 . 2  6 LEU N  2  6 LEU CA 2  6 LEU CB 2  6 LEU CG  -100.00  -20.00  -98.76  -99.46 -100.18 0.54  5 0 "[    .    1   ]" 
       51 . 1 12 HIS N  1 12 HIS CA 1 12 HIS CB 1 12 HIS CG  -100.00  -20.00  -72.95  -65.77  -77.64 0.43  9 0 "[    .    1   ]" 
       52 . 2 12 HIS N  2 12 HIS CA 2 12 HIS CB 2 12 HIS CG  -100.00  -20.00  -77.06 -100.42  -55.16 0.42  2 0 "[    .    1   ]" 
       53 . 1 13 ILE N  1 13 ILE CA 1 13 ILE CB 1 13 ILE CG1  100.00   20.00  -51.41  -54.06  -54.16 4.18  6 0 "[    .    1   ]" 
       54 . 2 13 ILE N  2 13 ILE CA 2 13 ILE CB 2 13 ILE CG1  100.00   20.00  -54.63  -58.24  -49.70    .  . 0 "[    .    1   ]" 
       55 . 1 19 ASN N  1 19 ASN CA 1 19 ASN CB 1 19 ASN CG  -100.00  -20.00 -101.26 -101.44 -100.93 1.44  8 0 "[    .    1   ]" 
       56 . 2 19 ASN N  2 19 ASN CA 2 19 ASN CB 2 19 ASN CG  -100.00  -20.00 -101.32 -101.82 -100.95 1.82  6 0 "[    .    1   ]" 
       57 . 1 23 LYS N  1 23 LYS CA 1 23 LYS CB 1 23 LYS CG  -100.00  -20.00  -90.91  -99.96  -80.61    .  . 0 "[    .    1   ]" 
       58 . 2 23 LYS N  2 23 LYS CA 2 23 LYS CB 2 23 LYS CG  -100.00  -20.00  -90.28  -68.00  -80.43 0.27 11 0 "[    .    1   ]" 
       59 . 1 22 GLN N  1 22 GLN CA 1 22 GLN CB 1 22 GLN CG   140.00 -140.00 -170.47 -177.96 -164.24    .  . 0 "[    .    1   ]" 
       60 . 2 22 GLN N  2 22 GLN CA 2 22 GLN CB 2 22 GLN CG   140.00 -140.00 -167.15 -171.07 -175.30    .  . 0 "[    .    1   ]" 
       61 . 1 25 VAL N  1 25 VAL CA 1 25 VAL CB 1 25 VAL CG1  140.00 -140.00 -163.51 -165.23 -162.11    .  . 0 "[    .    1   ]" 
       62 . 2 25 VAL N  2 25 VAL CA 2 25 VAL CB 2 25 VAL CG1  140.00 -140.00 -163.76 -167.15 -161.13    .  . 0 "[    .    1   ]" 
       63 . 1 30 ILE N  1 30 ILE CA 1 30 ILE CB 1 30 ILE CG1 -100.00  -20.00  -54.16  -57.45  -51.07    .  . 0 "[    .    1   ]" 
       64 . 2 30 ILE N  2 30 ILE CA 2 30 ILE CB 2 30 ILE CG1 -100.00  -20.00  -55.04  -67.94  -52.31    .  . 0 "[    .    1   ]" 
       65 . 1 33 TYR N  1 33 TYR CA 1 33 TYR CB 1 33 TYR CG  -100.00  -20.00  -63.38  -77.26  -56.78    .  . 0 "[    .    1   ]" 
       66 . 2 33 TYR N  2 33 TYR CA 2 33 TYR CB 2 33 TYR CG  -100.00  -20.00  -63.45  -62.82  -63.85    .  . 0 "[    .    1   ]" 
       67 . 1 43 SER N  1 43 SER CA 1 43 SER CB 1 43 SER OG   100.00   20.00 -174.98  160.79 -106.29    .  . 0 "[    .    1   ]" 
       68 . 2 43 SER N  2 43 SER CA 2 43 SER CB 2 43 SER OG   100.00   20.00 -174.90  160.71 -106.23    .  . 0 "[    .    1   ]" 
       69 . 1 19 ASN CA 1 19 ASN C  1 20 PRO N  1 20 PRO CA   -45.00   45.00   -0.78   -0.97   -0.64    .  . 0 "[    .    1   ]" 
       70 . 2 19 ASN CA 2 19 ASN C  2 20 PRO N  2 20 PRO CA   -45.00   45.00   -0.79   -0.55   -0.68    .  . 0 "[    .    1   ]" 
       71 . 1  5 CYS N  1  5 CYS CA 1  5 CYS CB 1  5 CYS SG   100.00   20.00  -47.61  -56.48  -56.79 2.32 10 0 "[    .    1   ]" 
       72 . 1  8 CYS N  1  8 CYS CA 1  8 CYS CB 1  8 CYS SG  -100.00  -20.00  -57.35  -61.10  -56.06    .  . 0 "[    .    1   ]" 
       73 . 1  8 CYS C  1  9 ARG N  1  9 ARG CA 1  9 ARG C    -90.00  -20.00  -75.74  -82.77  -86.13    .  . 0 "[    .    1   ]" 
       74 . 1  9 ARG C  1 10 LYS N  1 10 LYS CA 1 10 LYS C    -90.00  -20.00  -66.14  -64.88  -68.50    .  . 0 "[    .    1   ]" 
       75 . 1 10 LYS C  1 11 ARG N  1 11 ARG CA 1 11 ARG C   -180.00  -60.00 -104.08 -105.14 -108.03    .  . 0 "[    .    1   ]" 
       76 . 1 11 ARG N  1 11 ARG CA 1 11 ARG CB 1 11 ARG CG   100.00   20.00  -60.49  -59.77  -61.77    .  . 0 "[    .    1   ]" 
       77 . 1 15 CYS N  1 15 CYS CA 1 15 CYS CB 1 15 CYS SG   140.00 -140.00 -167.71 -178.63  179.37    .  . 0 "[    .    1   ]" 
       78 . 1 25 VAL C  1 26 THR N  1 26 THR CA 1 26 THR C    -90.00  -20.00  -76.65  -78.04  -80.13    .  . 0 "[    .    1   ]" 
       79 . 1 26 THR C  1 27 SER N  1 27 SER CA 1 27 SER C   -170.00  -70.00  -86.98  -85.81  -94.67    .  . 0 "[    .    1   ]" 
       80 . 1 27 SER N  1 27 SER CA 1 27 SER CB 1 27 SER OG  -100.00  -20.00  -86.52  -99.18  -65.01    .  . 0 "[    .    1   ]" 
       81 . 1 28 ASN N  1 28 ASN CA 1 28 ASN CB 1 28 ASN CG    20.00  100.00   46.55   35.65   67.89    .  . 0 "[    .    1   ]" 
       82 . 1 31 CYS N  1 31 CYS CA 1 31 CYS CB 1 31 CYS SG  -100.00  -20.00  -41.33  -44.49  -38.74    .  . 0 "[    .    1   ]" 
       83 . 1 58 THR N  1 58 THR CA 1 58 THR CB 1 58 THR OG1 -100.00  -20.00  -75.67  -88.14  -35.74    .  . 0 "[    .    1   ]" 
       84 . 2  5 CYS N  2  5 CYS CA 2  5 CYS CB 2  5 CYS SG   100.00   20.00  -57.12  -58.62  -55.89    .  . 0 "[    .    1   ]" 
       85 . 2  8 CYS N  2  8 CYS CA 2  8 CYS CB 2  8 CYS SG  -100.00  -20.00  -56.72  -56.14  -56.31    .  . 0 "[    .    1   ]" 
       86 . 2  8 CYS C  2  9 ARG N  2  9 ARG CA 2  9 ARG C    -90.00  -20.00  -78.59  -75.88  -76.64    .  . 0 "[    .    1   ]" 
       87 . 2  9 ARG C  2 10 LYS N  2 10 LYS CA 2 10 LYS C    -90.00  -20.00  -64.70  -59.29  -60.46    .  . 0 "[    .    1   ]" 
       88 . 2 10 LYS C  2 11 ARG N  2 11 ARG CA 2 11 ARG C   -180.00  -60.00 -106.32 -118.24 -100.53    .  . 0 "[    .    1   ]" 
       89 . 2 11 ARG N  2 11 ARG CA 2 11 ARG CB 2 11 ARG CG   100.00   20.00  -57.53  -63.60  -54.79    .  . 0 "[    .    1   ]" 
       90 . 2 15 CYS N  2 15 CYS CA 2 15 CYS CB 2 15 CYS SG   140.00 -140.00 -171.30  178.28 -160.00    .  . 0 "[    .    1   ]" 
       91 . 2 25 VAL C  2 26 THR N  2 26 THR CA 2 26 THR C    -90.00  -20.00  -78.18  -75.78  -76.17 0.79 13 0 "[    .    1   ]" 
       92 . 2 26 THR C  2 27 SER N  2 27 SER CA 2 27 SER C   -170.00  -70.00  -89.41  -84.62  -84.64    .  . 0 "[    .    1   ]" 
       93 . 2 27 SER N  2 27 SER CA 2 27 SER CB 2 27 SER OG  -100.00  -20.00  -84.95  -97.62  -74.70    .  . 0 "[    .    1   ]" 
       94 . 2 28 ASN N  2 28 ASN CA 2 28 ASN CB 2 28 ASN CG    20.00  100.00   52.08   46.86   46.56    .  . 0 "[    .    1   ]" 
       95 . 2 31 CYS N  2 31 CYS CA 2 31 CYS CB 2 31 CYS SG  -100.00  -20.00  -40.43  -39.61  -40.37    .  . 0 "[    .    1   ]" 
       96 . 2 58 THR N  2 58 THR CA 2 58 THR CB 2 58 THR OG1 -100.00  -20.00  -75.72  -88.12  -35.92    .  . 0 "[    .    1   ]" 
    stop_

save_



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