NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
378615 | 1hej | 4900 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1hej save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 54 _TA_constraint_stats_list.Viol_count 42 _TA_constraint_stats_list.Viol_total 74.76 _TA_constraint_stats_list.Viol_max 1.22 _TA_constraint_stats_list.Viol_rms 0.18 _TA_constraint_stats_list.Viol_average_all_restraints 0.06 _TA_constraint_stats_list.Viol_average_violations_only 0.36 _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 SER C 1 4 CYS N 1 4 CYS CA 1 4 CYS C -180.00 -60.00 -98.90 -59.91 -88.24 0.09 2 0 "[ .]" 2 . 1 5 SER C 1 6 VAL N 1 6 VAL CA 1 6 VAL C -160.00 -80.00 -139.71 -143.98 -154.27 0.86 1 0 "[ .]" 3 . 1 6 VAL C 1 7 SER N 1 7 SER CA 1 7 SER C -160.00 -80.00 -142.04 -160.23 -122.86 0.23 5 0 "[ .]" 4 . 1 7 SER C 1 8 ALA N 1 8 ALA CA 1 8 ALA C -160.00 -80.00 -117.97 -140.08 -95.53 . . 0 "[ .]" 5 . 1 8 ALA C 1 9 VAL N 1 9 VAL CA 1 9 VAL C -160.00 -80.00 -95.76 -79.85 -117.81 0.23 3 0 "[ .]" 6 . 1 9 VAL C 1 10 ARG N 1 10 ARG CA 1 10 ARG C -90.00 -20.00 -77.07 -83.64 -52.39 . . 0 "[ .]" 7 . 1 11 GLY C 1 12 GLU N 1 12 GLU CA 1 12 GLU C -90.00 -20.00 -51.14 -44.48 -90.04 0.04 1 0 "[ .]" 8 . 1 12 GLU C 1 13 GLU N 1 13 GLU CA 1 13 GLU C -160.00 -80.00 -143.27 -160.08 -110.24 0.08 2 0 "[ .]" 9 . 1 15 ALA C 1 16 ASP N 1 16 ASP CA 1 16 ASP C -160.00 -80.00 -86.55 -114.03 -79.73 0.27 3 0 "[ .]" 10 . 1 16 ASP C 1 17 ARG N 1 17 ARG CA 1 17 ARG C -170.00 -70.00 -131.36 -144.10 -110.17 . . 0 "[ .]" 11 . 1 17 ARG C 1 18 PHE N 1 18 PHE CA 1 18 PHE C -180.00 -60.00 -125.39 -130.05 -134.67 . . 0 "[ .]" 12 . 1 18 PHE C 1 19 ASN N 1 19 ASN CA 1 19 ASN C -170.00 -70.00 -123.22 -157.56 -108.09 . . 0 "[ .]" 13 . 1 19 ASN C 1 20 VAL N 1 20 VAL CA 1 20 VAL C -160.00 -80.00 -122.27 -79.67 -100.56 0.33 2 0 "[ .]" 14 . 1 20 VAL C 1 21 THR N 1 21 THR CA 1 21 THR C -160.00 -80.00 -121.61 -112.94 -116.78 . . 0 "[ .]" 15 . 1 21 THR C 1 22 TYR N 1 22 TYR CA 1 22 TYR C -160.00 -80.00 -92.18 -91.47 -115.24 0.18 3 0 "[ .]" 16 . 1 22 TYR C 1 23 SER N 1 23 SER CA 1 23 SER C -160.00 -80.00 -118.94 -138.08 -96.38 . . 0 "[ .]" 17 . 1 23 SER C 1 24 VAL N 1 24 VAL CA 1 24 VAL C -170.00 -70.00 -111.40 -108.79 -127.16 . . 0 "[ .]" 18 . 1 25 SER C 1 26 GLY N 1 26 GLY CA 1 26 GLY C 60.00 -60.00 166.52 60.01 -96.49 . . 0 "[ .]" 19 . 1 28 SER C 1 29 SER N 1 29 SER CA 1 29 SER C -160.00 -80.00 -114.30 -79.98 -110.98 0.26 5 0 "[ .]" 20 . 1 29 SER C 1 30 TRP N 1 30 TRP CA 1 30 TRP C -170.00 -70.00 -74.80 -69.92 -77.08 0.43 3 0 "[ .]" 21 . 1 30 TRP C 1 31 VAL N 1 31 VAL CA 1 31 VAL C -160.00 -80.00 -150.16 -158.84 -159.87 0.88 3 0 "[ .]" 22 . 1 31 VAL C 1 32 VAL N 1 32 VAL CA 1 32 VAL C -160.00 -80.00 -79.27 -79.53 -79.02 0.98 1 0 "[ .]" 23 . 1 32 VAL C 1 33 THR N 1 33 THR CA 1 33 THR C -160.00 -80.00 -113.18 -110.47 -111.09 . . 0 "[ .]" 24 . 1 33 THR C 1 34 LEU N 1 34 LEU CA 1 34 LEU C -160.00 -80.00 -87.92 -121.74 -78.78 1.22 4 0 "[ .]" 25 . 1 36 LEU C 1 37 ASN N 1 37 ASN CA 1 37 ASN C -170.00 -70.00 -104.39 -107.41 -111.43 . . 0 "[ .]" 26 . 1 39 GLY C 1 40 GLN N 1 40 GLN CA 1 40 GLN C -90.00 -20.00 -64.86 -75.96 -80.34 . . 0 "[ .]" 27 . 1 40 GLN C 1 41 SER N 1 41 SER CA 1 41 SER C -170.00 -70.00 -137.22 -128.47 -141.56 . . 0 "[ .]" 28 . 1 42 VAL C 1 43 GLN N 1 43 GLN CA 1 43 GLN C -160.00 -80.00 -96.31 -85.11 -89.04 . . 0 "[ .]" 29 . 1 43 GLN C 1 44 SER N 1 44 SER CA 1 44 SER C -180.00 -60.00 -167.14 -165.93 -169.06 . . 0 "[ .]" 30 . 1 45 SER C 1 46 TRP N 1 46 TRP CA 1 46 TRP C -170.00 -70.00 -146.92 -137.41 -153.24 . . 0 "[ .]" 31 . 1 46 TRP C 1 47 ASN N 1 47 ASN CA 1 47 ASN C 0.00 120.00 76.30 76.52 76.40 . . 0 "[ .]" 32 . 1 48 ALA C 1 49 ALA N 1 49 ALA CA 1 49 ALA C -160.00 -80.00 -107.16 -86.10 -100.99 . . 0 "[ .]" 33 . 1 49 ALA C 1 50 LEU N 1 50 LEU CA 1 50 LEU C -160.00 -80.00 -121.34 -151.71 -102.16 . . 0 "[ .]" 34 . 1 50 LEU C 1 51 THR N 1 51 THR CA 1 51 THR C -160.00 -80.00 -125.77 -133.80 -120.11 . . 0 "[ .]" 35 . 1 55 GLY C 1 56 THR N 1 56 THR CA 1 56 THR C -160.00 -80.00 -101.02 -90.15 -122.15 0.06 2 0 "[ .]" 36 . 1 56 THR C 1 57 VAL N 1 57 VAL CA 1 57 VAL C -160.00 -80.00 -104.28 -103.38 -106.14 . . 0 "[ .]" 37 . 1 57 VAL C 1 58 THR N 1 58 THR CA 1 58 THR C -160.00 -80.00 -114.92 -139.18 -90.22 . . 0 "[ .]" 38 . 1 58 THR C 1 59 ALA N 1 59 ALA CA 1 59 ALA C -160.00 -80.00 -81.80 -89.39 -79.29 0.71 3 0 "[ .]" 39 . 1 59 ALA C 1 60 ARG N 1 60 ARG CA 1 60 ARG C -160.00 -80.00 -136.58 -132.35 -145.95 . . 0 "[ .]" 40 . 1 61 PRO C 1 62 ASN N 1 62 ASN CA 1 62 ASN C -160.00 -80.00 -128.57 -117.55 -145.51 . . 0 "[ .]" 41 . 1 65 GLY C 1 66 ASN N 1 66 ASN CA 1 66 ASN C -170.00 -70.00 -103.15 -115.65 -87.98 . . 0 "[ .]" 42 . 1 66 ASN C 1 67 SER N 1 67 SER CA 1 67 SER C -160.00 -80.00 -102.96 -92.17 -107.08 . . 0 "[ .]" 43 . 1 68 PHE C 1 69 GLY N 1 69 GLY CA 1 69 GLY C 60.00 -60.00 -105.19 -109.49 -99.50 . . 0 "[ .]" 44 . 1 69 GLY C 1 70 VAL N 1 70 VAL CA 1 70 VAL C -160.00 -80.00 -138.13 -134.31 -139.55 . . 0 "[ .]" 45 . 1 70 VAL C 1 71 THR N 1 71 THR CA 1 71 THR C -160.00 -80.00 -97.29 -121.52 -79.90 0.10 4 0 "[ .]" 46 . 1 72 PHE C 1 73 TYR N 1 73 TYR CA 1 73 TYR C -170.00 -70.00 -81.62 -97.47 -69.87 0.13 4 0 "[ .]" 47 . 1 76 GLY C 1 77 SER N 1 77 SER CA 1 77 SER C -160.00 -80.00 -127.55 -156.64 -80.06 . . 0 "[ .]" 48 . 1 78 SER C 1 79 ALA N 1 79 ALA CA 1 79 ALA C -90.00 -20.00 -81.89 -88.62 -89.44 0.16 3 0 "[ .]" 49 . 1 79 ALA C 1 80 THR N 1 80 THR CA 1 80 THR C -90.00 -20.00 -71.23 -90.14 -47.15 0.14 2 0 "[ .]" 50 . 1 82 GLY C 1 83 ALA N 1 83 ALA CA 1 83 ALA C -160.00 -80.00 -92.49 -81.02 -90.88 . . 0 "[ .]" 51 . 1 83 ALA C 1 84 THR N 1 84 THR CA 1 84 THR C -160.00 -80.00 -103.99 -130.40 -93.85 . . 0 "[ .]" 52 . 1 84 THR C 1 85 CYS N 1 85 CYS CA 1 85 CYS C -160.00 -80.00 -152.56 -160.98 -118.87 0.98 4 0 "[ .]" 53 . 1 85 CYS C 1 86 ALA N 1 86 ALA CA 1 86 ALA C -160.00 -80.00 -141.73 -137.65 -146.03 . . 0 "[ .]" 54 . 1 86 ALA C 1 87 THR N 1 87 THR CA 1 87 THR C -170.00 -70.00 -114.03 -116.28 -109.58 . . 0 "[ .]" stop_ save_ save_distance_constraint_statistics_2 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 40 _TA_constraint_stats_list.Viol_count 29 _TA_constraint_stats_list.Viol_total 206.68 _TA_constraint_stats_list.Viol_max 5.13 _TA_constraint_stats_list.Viol_rms 0.76 _TA_constraint_stats_list.Viol_average_all_restraints 0.21 _TA_constraint_stats_list.Viol_average_violations_only 1.43 _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 9 VAL N 1 9 VAL CA 1 9 VAL CB 1 9 VAL CG1 150.00 -150.00 -153.65 -155.68 -147.61 2.39 1 0 "[ .]" 2 . 1 10 ARG N 1 10 ARG CA 1 10 ARG CB 1 10 ARG CG -90.00 90.00 -75.01 -90.02 91.19 1.19 1 0 "[ .]" 3 . 1 12 GLU N 1 12 GLU CA 1 12 GLU CB 1 12 GLU CG -90.00 -30.00 -82.37 -74.95 -78.68 . . 0 "[ .]" 4 . 1 13 GLU N 1 13 GLU CA 1 13 GLU CB 1 13 GLU CG -90.00 90.00 3.62 -44.09 65.64 . . 0 "[ .]" 5 . 1 14 TRP N 1 14 TRP CA 1 14 TRP CB 1 14 TRP CG -90.00 -30.00 -64.09 -52.70 -62.36 . . 0 "[ .]" 6 . 1 16 ASP N 1 16 ASP CA 1 16 ASP CB 1 16 ASP CG -90.00 90.00 -39.04 -50.99 -81.32 . . 0 "[ .]" 7 . 1 17 ARG N 1 17 ARG CA 1 17 ARG CB 1 17 ARG CG -90.00 90.00 2.23 -84.59 72.90 . . 0 "[ .]" 8 . 1 19 ASN N 1 19 ASN CA 1 19 ASN CB 1 19 ASN CG 150.00 -150.00 -149.68 -148.64 -149.71 1.36 2 0 "[ .]" 9 . 1 20 VAL N 1 20 VAL CA 1 20 VAL CB 1 20 VAL CG1 150.00 -150.00 -157.72 -161.51 -149.87 0.13 1 0 "[ .]" 10 . 1 21 THR N 1 21 THR CA 1 21 THR CB 1 21 THR OG1 -90.00 -30.00 -63.75 -61.34 -63.64 . . 0 "[ .]" 11 . 1 22 TYR N 1 22 TYR CA 1 22 TYR CB 1 22 TYR CG -90.00 -30.00 -56.97 -64.75 -49.86 . . 0 "[ .]" 12 . 1 23 SER N 1 23 SER CA 1 23 SER CB 1 23 SER OG -90.00 -30.00 -62.82 -84.54 -34.25 . . 0 "[ .]" 13 . 1 24 VAL N 1 24 VAL CA 1 24 VAL CB 1 24 VAL CG1 150.00 -150.00 161.46 153.88 170.99 . . 0 "[ .]" 14 . 1 30 TRP N 1 30 TRP CA 1 30 TRP CB 1 30 TRP CG -90.00 90.00 -87.37 -94.62 66.42 4.62 2 0 "[ .]" 15 . 1 34 LEU N 1 34 LEU CA 1 34 LEU CB 1 34 LEU CG -90.00 -30.00 -86.52 -90.05 -83.15 0.05 2 0 "[ .]" 16 . 1 36 LEU N 1 36 LEU CA 1 36 LEU CB 1 36 LEU CG -90.00 -30.00 -49.93 -41.93 -49.54 0.71 3 0 "[ .]" 17 . 1 37 ASN N 1 37 ASN CA 1 37 ASN CB 1 37 ASN CG -90.00 -30.00 -52.26 -72.56 -32.75 . . 0 "[ .]" 18 . 1 40 GLN N 1 40 GLN CA 1 40 GLN CB 1 40 GLN CG -90.00 -30.00 -58.04 -84.50 -39.31 . . 0 "[ .]" 19 . 1 41 SER N 1 41 SER CA 1 41 SER CB 1 41 SER OG -90.00 90.00 -5.48 -32.69 -44.58 . . 0 "[ .]" 20 . 1 42 VAL N 1 42 VAL CA 1 42 VAL CB 1 42 VAL CG1 150.00 -150.00 176.02 -179.70 177.58 . . 0 "[ .]" 21 . 1 43 GLN N 1 43 GLN CA 1 43 GLN CB 1 43 GLN CG 150.00 -150.00 -179.29 172.18 -168.24 . . 0 "[ .]" 22 . 1 46 TRP N 1 46 TRP CA 1 46 TRP CB 1 46 TRP CG 30.00 90.00 64.27 68.41 59.15 . . 0 "[ .]" 23 . 1 51 THR N 1 51 THR CA 1 51 THR CB 1 51 THR OG1 -90.00 -30.00 -47.77 -57.68 -40.66 . . 0 "[ .]" 24 . 1 53 SER N 1 53 SER CA 1 53 SER CB 1 53 SER OG -90.00 90.00 -12.94 42.43 -33.96 . . 0 "[ .]" 25 . 1 56 THR N 1 56 THR CA 1 56 THR CB 1 56 THR OG1 -90.00 -30.00 -59.61 -40.62 -59.68 . . 0 "[ .]" 26 . 1 57 VAL N 1 57 VAL CA 1 57 VAL CB 1 57 VAL CG1 150.00 -150.00 149.27 149.23 149.34 0.77 5 0 "[ .]" 27 . 1 58 THR N 1 58 THR CA 1 58 THR CB 1 58 THR OG1 -90.00 -30.00 -40.56 -47.34 -30.23 . . 0 "[ .]" 28 . 1 62 ASN N 1 62 ASN CA 1 62 ASN CB 1 62 ASN CG -90.00 90.00 26.25 60.15 -47.60 . . 0 "[ .]" 29 . 1 66 ASN N 1 66 ASN CA 1 66 ASN CB 1 66 ASN CG -90.00 -30.00 -60.19 -72.20 -51.97 . . 0 "[ .]" 30 . 1 67 SER N 1 67 SER CA 1 67 SER CB 1 67 SER OG -90.00 90.00 -53.37 66.37 -51.22 . . 0 "[ .]" 31 . 1 68 PHE N 1 68 PHE CA 1 68 PHE CB 1 68 PHE CG -90.00 90.00 65.57 54.70 72.63 . . 0 "[ .]" 32 . 1 70 VAL N 1 70 VAL CA 1 70 VAL CB 1 70 VAL CG1 30.00 -150.00 -175.37 170.21 -162.55 . . 0 "[ .]" 33 . 1 71 THR N 1 71 THR CA 1 71 THR CB 1 71 THR OG1 -90.00 -30.00 -64.54 -69.57 -58.20 . . 0 "[ .]" 34 . 1 72 PHE N 1 72 PHE CA 1 72 PHE CB 1 72 PHE CG -90.00 -30.00 -59.68 -58.27 -61.20 . . 0 "[ .]" 35 . 1 73 TYR N 1 73 TYR CA 1 73 TYR CB 1 73 TYR CG -90.00 -30.00 -83.16 -89.01 -89.74 . . 0 "[ .]" 36 . 1 75 ASN N 1 75 ASN CA 1 75 ASN CB 1 75 ASN CG -90.00 -30.00 -50.33 -42.04 -47.85 . . 0 "[ .]" 37 . 1 77 SER N 1 77 SER CA 1 77 SER CB 1 77 SER OG -90.00 90.00 -53.69 -90.09 67.23 0.09 3 0 "[ .]" 38 . 1 84 THR N 1 84 THR CA 1 84 THR CB 1 84 THR OG1 -90.00 -30.00 -31.42 -29.12 -29.32 0.88 2 0 "[ .]" 39 . 1 85 CYS N 1 85 CYS CA 1 85 CYS CB 1 85 CYS SG -90.00 -30.00 -82.04 -95.13 -29.83 5.13 4 1 "[ +.]" 40 . 1 87 THR N 1 87 THR CA 1 87 THR CB 1 87 THR OG1 30.00 90.00 65.91 66.14 63.76 . . 0 "[ .]" stop_ save_
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