NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
392665 | 1q2n | 5656 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1q2n save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 107 _TA_constraint_stats_list.Viol_count 60 _TA_constraint_stats_list.Viol_total 88.91 _TA_constraint_stats_list.Viol_max 0.53 _TA_constraint_stats_list.Viol_rms 0.04 _TA_constraint_stats_list.Viol_average_all_restraints 0.01 _TA_constraint_stats_list.Viol_average_violations_only 0.15 _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 1 VAL C 1 2 ASP N 1 2 ASP CA 1 2 ASP C -100.00 -40.00 -70.63 -72.98 -100.02 0.16 1 0 "[ . 1]" 2 . 1 2 ASP C 1 3 ASN N 1 3 ASN CA 1 3 ASN C -160.00 -70.00 -102.43 -160.09 -69.94 0.09 2 0 "[ . 1]" 3 . 1 3 ASN C 1 4 LYS N 1 4 LYS CA 1 4 LYS C -100.00 -40.00 -87.93 -87.35 -91.24 0.04 5 0 "[ . 1]" 4 . 1 4 LYS N 1 4 LYS CA 1 4 LYS C 1 5 PHE N -180.00 168.00 -98.67 -147.70 123.69 . . 0 "[ . 1]" 5 . 1 4 LYS C 1 5 PHE N 1 5 PHE CA 1 5 PHE C -160.00 -70.00 -94.49 -130.17 -69.91 0.09 10 0 "[ . 1]" 6 . 1 5 PHE N 1 5 PHE CA 1 5 PHE CB 1 5 PHE CG -90.00 -30.00 -64.55 -88.67 -43.74 . . 0 "[ . 1]" 7 . 1 5 PHE C 1 6 ASN N 1 6 ASN CA 1 6 ASN C -150.00 -70.00 -119.94 -109.16 -112.74 . . 0 "[ . 1]" 8 . 1 6 ASN C 1 7 LYS N 1 7 LYS CA 1 7 LYS C -90.00 -40.00 -61.51 -90.12 -49.95 0.12 10 0 "[ . 1]" 9 . 1 7 LYS C 1 8 GLU N 1 8 GLU CA 1 8 GLU C -90.00 -40.00 -52.65 -50.59 -54.98 . . 0 "[ . 1]" 10 . 1 8 GLU C 1 9 GLN N 1 9 GLN CA 1 9 GLN C -90.00 -40.00 -78.28 -79.73 -82.51 . . 0 "[ . 1]" 11 . 1 9 GLN N 1 9 GLN CA 1 9 GLN C 1 10 GLN N -144.00 -12.00 -31.85 -31.47 -32.36 . . 0 "[ . 1]" 12 . 1 9 GLN N 1 9 GLN CA 1 9 GLN CB 1 9 GLN CG 150.00 -150.00 -174.51 167.82 -149.95 0.05 6 0 "[ . 1]" 13 . 1 9 GLN C 1 10 GLN N 1 10 GLN CA 1 10 GLN C -90.00 -40.00 -82.56 -86.70 -80.03 . . 0 "[ . 1]" 14 . 1 10 GLN N 1 10 GLN CA 1 10 GLN C 1 11 ASN N -120.00 132.00 -24.03 -28.89 -16.57 . . 0 "[ . 1]" 15 . 1 10 GLN N 1 10 GLN CA 1 10 GLN CB 1 10 GLN CG -180.00 -48.00 -77.44 -87.82 -63.03 . . 0 "[ . 1]" 16 . 1 10 GLN C 1 11 ASN N 1 11 ASN CA 1 11 ASN C -90.00 -40.00 -75.64 -80.29 -71.00 . . 0 "[ . 1]" 17 . 1 11 ASN N 1 11 ASN CA 1 11 ASN C 1 12 ALA N -108.00 120.00 -40.13 -39.37 -39.42 . . 0 "[ . 1]" 18 . 1 11 ASN C 1 12 ALA N 1 12 ALA CA 1 12 ALA C -90.00 -40.00 -68.30 -73.77 -61.12 . . 0 "[ . 1]" 19 . 1 12 ALA N 1 12 ALA CA 1 12 ALA C 1 13 PHE N -120.00 72.00 -39.06 -37.96 -38.77 . . 0 "[ . 1]" 20 . 1 12 ALA C 1 13 PHE N 1 13 PHE CA 1 13 PHE C -90.00 -40.00 -59.06 -64.67 -57.30 . . 0 "[ . 1]" 21 . 1 13 PHE N 1 13 PHE CA 1 13 PHE C 1 14 TYR N -180.00 -12.00 -49.58 -50.11 -50.36 . . 0 "[ . 1]" 22 . 1 13 PHE N 1 13 PHE CA 1 13 PHE CB 1 13 PHE CG -180.00 -40.00 -163.57 -165.92 -161.41 . . 0 "[ . 1]" 23 . 1 13 PHE C 1 14 TYR N 1 14 TYR CA 1 14 TYR C -90.00 -40.00 -62.64 -65.13 -60.02 . . 0 "[ . 1]" 24 . 1 14 TYR N 1 14 TYR CA 1 14 TYR C 1 15 GLU N -108.00 120.00 -40.64 -43.76 -36.65 . . 0 "[ . 1]" 25 . 1 14 TYR C 1 15 GLU N 1 15 GLU CA 1 15 GLU C -90.00 -40.00 -57.54 -60.08 -56.03 . . 0 "[ . 1]" 26 . 1 15 GLU N 1 15 GLU CA 1 15 GLU C 1 16 ILE N -120.00 72.00 -37.85 -36.85 -38.24 . . 0 "[ . 1]" 27 . 1 15 GLU N 1 15 GLU CA 1 15 GLU CB 1 15 GLU CG -180.00 72.00 -104.22 -97.07 -115.01 . . 0 "[ . 1]" 28 . 1 15 GLU C 1 16 ILE N 1 16 ILE CA 1 16 ILE C -90.00 -40.00 -74.35 -76.70 -71.69 . . 0 "[ . 1]" 29 . 1 16 ILE N 1 16 ILE CA 1 16 ILE C 1 17 LEU N -132.00 0.00 -41.15 -42.75 -39.43 . . 0 "[ . 1]" 30 . 1 16 ILE N 1 16 ILE CA 1 16 ILE CB 1 16 ILE CG1 -180.00 -72.00 -92.04 -94.91 -85.47 . . 0 "[ . 1]" 31 . 1 16 ILE C 1 17 LEU N 1 17 LEU CA 1 17 LEU C -90.00 -40.00 -64.07 -62.41 -63.26 . . 0 "[ . 1]" 32 . 1 17 LEU N 1 17 LEU CA 1 17 LEU C 1 18 HIS N -120.00 72.00 -16.43 -18.41 -14.65 . . 0 "[ . 1]" 33 . 1 17 LEU C 1 18 HIS N 1 18 HIS CA 1 18 HIS C -180.00 -60.00 -99.81 -100.32 -101.25 . . 0 "[ . 1]" 34 . 1 18 HIS N 1 18 HIS CA 1 18 HIS CB 1 18 HIS CG 150.00 -150.00 -166.69 -173.62 -160.86 . . 0 "[ . 1]" 35 . 1 18 HIS C 1 19 LEU N 1 19 LEU CA 1 19 LEU C -75.00 -55.00 -72.96 -74.86 -74.97 0.04 9 0 "[ . 1]" 36 . 1 19 LEU N 1 19 LEU CA 1 19 LEU CB 1 19 LEU CG -90.00 -30.00 -30.10 -29.77 -29.84 0.28 10 0 "[ . 1]" 37 . 1 20 PRO C 1 21 ASN N 1 21 ASN CA 1 21 ASN C -160.00 -80.00 -107.28 -112.05 -104.39 . . 0 "[ . 1]" 38 . 1 21 ASN N 1 21 ASN CA 1 21 ASN C 1 22 LEU N -120.00 120.00 32.91 30.13 35.68 . . 0 "[ . 1]" 39 . 1 21 ASN C 1 22 LEU N 1 22 LEU CA 1 22 LEU C -160.00 -80.00 -105.68 -116.06 -97.61 . . 0 "[ . 1]" 40 . 1 22 LEU C 1 23 ASN N 1 23 ASN CA 1 23 ASN C -150.00 -70.00 -101.44 -104.15 -116.69 . . 0 "[ . 1]" 41 . 1 23 ASN C 1 24 GLU N 1 24 GLU CA 1 24 GLU C -90.00 -40.00 -53.39 -53.73 -54.62 . . 0 "[ . 1]" 42 . 1 24 GLU N 1 24 GLU CA 1 24 GLU C 1 25 GLU N -132.00 72.00 -44.36 -37.17 -42.23 . . 0 "[ . 1]" 43 . 1 24 GLU C 1 25 GLU N 1 25 GLU CA 1 25 GLU C -90.00 -40.00 -55.39 -61.52 -49.42 . . 0 "[ . 1]" 44 . 1 25 GLU N 1 25 GLU CA 1 25 GLU C 1 26 GLN N -132.00 132.00 -49.24 -72.57 -41.10 . . 0 "[ . 1]" 45 . 1 25 GLU C 1 26 GLN N 1 26 GLN CA 1 26 GLN C -90.00 -40.00 -69.44 -76.36 -46.81 . . 0 "[ . 1]" 46 . 1 26 GLN C 1 27 ARG N 1 27 ARG CA 1 27 ARG C -90.00 -40.00 -61.36 -65.23 -58.39 . . 0 "[ . 1]" 47 . 1 27 ARG N 1 27 ARG CA 1 27 ARG CB 1 27 ARG CG 150.00 -150.00 -159.66 -157.20 -166.72 . . 0 "[ . 1]" 48 . 1 27 ARG C 1 28 ASN N 1 28 ASN CA 1 28 ASN C -90.00 -40.00 -75.58 -74.48 -76.23 . . 0 "[ . 1]" 49 . 1 28 ASN N 1 28 ASN CA 1 28 ASN CB 1 28 ASN CG -180.00 72.00 -122.79 72.00 -84.96 0.31 6 0 "[ . 1]" 50 . 1 28 ASN C 1 29 ALA N 1 29 ALA CA 1 29 ALA C -90.00 -40.00 -58.44 -60.41 -55.48 . . 0 "[ . 1]" 51 . 1 29 ALA N 1 29 ALA CA 1 29 ALA C 1 30 PHE N -120.00 132.00 -36.11 -34.92 -35.34 . . 0 "[ . 1]" 52 . 1 29 ALA C 1 30 PHE N 1 30 PHE CA 1 30 PHE C -90.00 -40.00 -70.43 -71.64 -72.90 . . 0 "[ . 1]" 53 . 1 30 PHE N 1 30 PHE CA 1 30 PHE C 1 31 ILE N -108.00 0.00 -55.80 -55.17 -55.65 . . 0 "[ . 1]" 54 . 1 30 PHE N 1 30 PHE CA 1 30 PHE CB 1 30 PHE CG -84.00 -48.00 -84.35 -84.53 -84.15 0.53 7 0 "[ . 1]" 55 . 1 30 PHE C 1 31 ILE N 1 31 ILE CA 1 31 ILE C -90.00 -40.00 -55.34 -56.91 -51.18 . . 0 "[ . 1]" 56 . 1 31 ILE N 1 31 ILE CA 1 31 ILE CB 1 31 ILE CG1 -90.00 -30.00 -65.47 -62.08 -63.41 . . 0 "[ . 1]" 57 . 1 31 ILE C 1 32 GLN N 1 32 GLN CA 1 32 GLN C -90.00 -40.00 -61.51 -59.81 -60.65 . . 0 "[ . 1]" 58 . 1 32 GLN N 1 32 GLN CA 1 32 GLN C 1 33 SER N -120.00 132.00 -50.15 -54.49 -31.16 . . 0 "[ . 1]" 59 . 1 32 GLN N 1 32 GLN CA 1 32 GLN CB 1 32 GLN CG 150.00 -150.00 -166.94 179.14 -154.45 . . 0 "[ . 1]" 60 . 1 32 GLN C 1 33 SER N 1 33 SER CA 1 33 SER C -90.00 -40.00 -56.62 -68.78 -52.23 . . 0 "[ . 1]" 61 . 1 33 SER N 1 33 SER CA 1 33 SER CB 1 33 SER OG 150.00 -150.00 -174.70 176.50 -150.01 . . 0 "[ . 1]" 62 . 1 33 SER C 1 34 LEU N 1 34 LEU CA 1 34 LEU C -90.00 -40.00 -66.31 -64.25 -66.16 . . 0 "[ . 1]" 63 . 1 34 LEU N 1 34 LEU CA 1 34 LEU C 1 35 LYS N -180.00 72.00 -39.34 -44.70 -31.86 . . 0 "[ . 1]" 64 . 1 34 LEU C 1 35 LYS N 1 35 LYS CA 1 35 LYS C -90.00 -40.00 -72.94 -77.56 -63.14 . . 0 "[ . 1]" 65 . 1 35 LYS N 1 35 LYS CA 1 35 LYS C 1 36 ASP N -120.00 132.00 -25.92 -21.99 -23.95 . . 0 "[ . 1]" 66 . 1 35 LYS C 1 36 ASP N 1 36 ASP CA 1 36 ASP C -90.00 -40.00 -82.20 -90.06 -69.26 0.06 3 0 "[ . 1]" 67 . 1 36 ASP N 1 36 ASP CA 1 36 ASP C 1 37 ASP N -144.00 144.00 -49.94 -43.29 -50.51 . . 0 "[ . 1]" 68 . 1 36 ASP C 1 37 ASP N 1 37 ASP CA 1 37 ASP C -150.00 -80.00 -109.10 -83.39 -120.61 0.15 7 0 "[ . 1]" 69 . 1 37 ASP N 1 37 ASP CA 1 37 ASP CB 1 37 ASP CG -180.00 -48.00 -157.70 -143.26 -161.72 . . 0 "[ . 1]" 70 . 1 38 PRO C 1 39 SER N 1 39 SER CA 1 39 SER C -100.00 -60.00 -74.65 -96.27 -59.99 0.01 6 0 "[ . 1]" 71 . 1 39 SER N 1 39 SER CA 1 39 SER C 1 40 GLN N -132.00 132.00 -1.07 29.03 -12.76 . . 0 "[ . 1]" 72 . 1 39 SER C 1 40 GLN N 1 40 GLN CA 1 40 GLN C -150.00 -70.00 -101.78 -84.23 -95.60 . . 0 "[ . 1]" 73 . 1 40 GLN C 1 41 SER N 1 41 SER CA 1 41 SER C -90.00 -40.00 -64.89 -74.02 -57.47 . . 0 "[ . 1]" 74 . 1 41 SER C 1 42 ALA N 1 42 ALA CA 1 42 ALA C -90.00 -40.00 -45.55 -44.97 -45.24 . . 0 "[ . 1]" 75 . 1 42 ALA N 1 42 ALA CA 1 42 ALA C 1 43 ASN N -120.00 132.00 -33.94 -37.06 -29.47 . . 0 "[ . 1]" 76 . 1 42 ALA C 1 43 ASN N 1 43 ASN CA 1 43 ASN C -90.00 -40.00 -72.38 -72.17 -73.54 . . 0 "[ . 1]" 77 . 1 43 ASN N 1 43 ASN CA 1 43 ASN C 1 44 LEU N -120.00 120.00 -40.65 -40.57 -41.99 . . 0 "[ . 1]" 78 . 1 43 ASN C 1 44 LEU N 1 44 LEU CA 1 44 LEU C -90.00 -40.00 -71.36 -70.22 -71.13 . . 0 "[ . 1]" 79 . 1 44 LEU N 1 44 LEU CA 1 44 LEU C 1 45 LEU N -120.00 72.00 -19.46 -24.00 -14.39 . . 0 "[ . 1]" 80 . 1 44 LEU N 1 44 LEU CA 1 44 LEU CB 1 44 LEU CG -24.00 180.00 -102.59 172.14 -24.06 0.26 8 0 "[ . 1]" 81 . 1 44 LEU C 1 45 LEU N 1 45 LEU CA 1 45 LEU C -90.00 -40.00 -78.33 -79.30 -79.45 . . 0 "[ . 1]" 82 . 1 45 LEU N 1 45 LEU CA 1 45 LEU C 1 46 ALA N -108.00 -12.00 -58.48 -58.57 -59.11 . . 0 "[ . 1]" 83 . 1 45 LEU N 1 45 LEU CA 1 45 LEU CB 1 45 LEU CG 150.00 -150.00 -149.87 -149.86 -149.87 0.24 4 0 "[ . 1]" 84 . 1 45 LEU C 1 46 ALA N 1 46 ALA CA 1 46 ALA C -90.00 -40.00 -57.29 -56.18 -57.45 . . 0 "[ . 1]" 85 . 1 46 ALA N 1 46 ALA CA 1 46 ALA C 1 47 GLU N -108.00 120.00 -31.83 -33.14 -30.13 . . 0 "[ . 1]" 86 . 1 46 ALA C 1 47 GLU N 1 47 GLU CA 1 47 GLU C -90.00 -40.00 -74.26 -74.31 -74.93 . . 0 "[ . 1]" 87 . 1 47 GLU N 1 47 GLU CA 1 47 GLU C 1 48 ALA N -180.00 72.00 -50.38 -53.81 -48.08 . . 0 "[ . 1]" 88 . 1 47 GLU C 1 48 ALA N 1 48 ALA CA 1 48 ALA C -90.00 -40.00 -65.85 -65.17 -65.71 . . 0 "[ . 1]" 89 . 1 48 ALA N 1 48 ALA CA 1 48 ALA C 1 49 LYS N -180.00 60.00 -24.20 -25.38 -22.71 . . 0 "[ . 1]" 90 . 1 48 ALA C 1 49 LYS N 1 49 LYS CA 1 49 LYS C -90.00 -40.00 -75.17 -75.64 -76.87 . . 0 "[ . 1]" 91 . 1 49 LYS N 1 49 LYS CA 1 49 LYS C 1 50 LYS N -120.00 60.00 -46.82 -49.66 -44.36 . . 0 "[ . 1]" 92 . 1 49 LYS N 1 49 LYS CA 1 49 LYS CB 1 49 LYS CG 150.00 -150.00 -179.44 178.83 -176.91 . . 0 "[ . 1]" 93 . 1 49 LYS C 1 50 LYS N 1 50 LYS CA 1 50 LYS C -90.00 -40.00 -65.70 -65.56 -65.82 . . 0 "[ . 1]" 94 . 1 50 LYS N 1 50 LYS CA 1 50 LYS C 1 51 LEU N -108.00 120.00 -38.42 -41.62 -35.81 . . 0 "[ . 1]" 95 . 1 50 LYS C 1 51 LEU N 1 51 LEU CA 1 51 LEU C -90.00 -40.00 -67.00 -68.96 -70.87 . . 0 "[ . 1]" 96 . 1 51 LEU N 1 51 LEU CA 1 51 LEU C 1 52 ASN N -120.00 72.00 -49.90 -52.02 -48.58 . . 0 "[ . 1]" 97 . 1 51 LEU C 1 52 ASN N 1 52 ASN CA 1 52 ASN C -90.00 -40.00 -57.32 -57.68 -58.51 . . 0 "[ . 1]" 98 . 1 52 ASN N 1 52 ASN CA 1 52 ASN C 1 53 ASP N -120.00 -12.00 -42.36 -40.51 -41.51 . . 0 "[ . 1]" 99 . 1 52 ASN N 1 52 ASN CA 1 52 ASN CB 1 52 ASN CG 150.00 -150.00 -159.87 -175.86 -154.45 . . 0 "[ . 1]" 100 . 1 52 ASN C 1 53 ASP N 1 53 ASP CA 1 53 ASP C -90.00 -40.00 -71.69 -73.85 -74.76 . . 0 "[ . 1]" 101 . 1 53 ASP N 1 53 ASP CA 1 53 ASP C 1 54 ALA N -120.00 132.00 -35.14 -35.81 -36.66 . . 0 "[ . 1]" 102 . 1 53 ASP C 1 54 ALA N 1 54 ALA CA 1 54 ALA C -90.00 -40.00 -66.84 -67.39 -72.52 . . 0 "[ . 1]" 103 . 1 54 ALA N 1 54 ALA CA 1 54 ALA C 1 55 GLN N -120.00 72.00 -28.40 -28.40 -28.71 . . 0 "[ . 1]" 104 . 1 54 ALA C 1 55 GLN N 1 55 GLN CA 1 55 GLN C -150.00 -70.00 -100.97 -104.79 -98.32 . . 0 "[ . 1]" 105 . 1 55 GLN N 1 55 GLN CA 1 55 GLN C 1 56 ALA N -132.00 132.00 18.69 15.20 13.89 . . 0 "[ . 1]" 106 . 1 55 GLN C 1 56 ALA N 1 56 ALA CA 1 56 ALA C -90.00 -40.00 -72.83 -71.69 -79.59 . . 0 "[ . 1]" 107 . 1 57 PRO C 1 58 LYS N 1 58 LYS CA 1 58 LYS C -150.00 -80.00 -95.66 -150.00 -79.97 0.03 1 0 "[ . 1]" stop_ save_
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