NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
549581 | 2lu1 | 18504 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2lu1 save_dihedral_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 92 _TA_constraint_stats_list.Viol_count 207 _TA_constraint_stats_list.Viol_total 1236.15 _TA_constraint_stats_list.Viol_max 1.49 _TA_constraint_stats_list.Viol_rms 0.13 _TA_constraint_stats_list.Viol_average_all_restraints 0.03 _TA_constraint_stats_list.Viol_average_violations_only 0.30 _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 28 LYS C 1 29 GLN N 1 29 GLN CA 1 29 GLN C -166.00 -116.00 -133.46 -134.98 -137.69 0.08 13 0 "[ . 1 . 2]" 2 . 1 29 GLN N 1 29 GLN CA 1 29 GLN C 1 30 GLU N 111.60 143.20 142.09 136.05 143.77 0.57 19 0 "[ . 1 . 2]" 3 . 1 29 GLN C 1 30 GLU N 1 30 GLU CA 1 30 GLU C -135.40 -85.20 -133.39 -136.22 -120.75 0.82 16 0 "[ . 1 . 2]" 4 . 1 30 GLU N 1 30 GLU CA 1 30 GLU C 1 31 LEU N 105.50 137.10 131.29 113.31 137.27 0.17 3 0 "[ . 1 . 2]" 5 . 1 30 GLU C 1 31 LEU N 1 31 LEU CA 1 31 LEU C -133.50 -83.50 -107.67 -133.56 -88.21 0.06 11 0 "[ . 1 . 2]" 6 . 1 31 LEU N 1 31 LEU CA 1 31 LEU C 1 32 ILE N 100.30 148.90 130.40 122.38 115.79 0.28 10 0 "[ . 1 . 2]" 7 . 1 43 SER C 1 44 LYS N 1 44 LYS CA 1 44 LYS C -86.70 -36.70 -75.04 -57.48 -61.62 0.69 20 0 "[ . 1 . 2]" 8 . 1 44 LYS N 1 44 LYS CA 1 44 LYS C 1 45 ASN N -68.50 -3.30 -21.16 -38.40 -3.11 0.19 18 0 "[ . 1 . 2]" 9 . 1 44 LYS C 1 45 ASN N 1 45 ASN CA 1 45 ASN C -89.70 -39.70 -56.16 -70.37 -40.17 . . 0 "[ . 1 . 2]" 10 . 1 45 ASN N 1 45 ASN CA 1 45 ASN C 1 46 MET N -76.10 -10.70 -52.62 -53.90 -57.53 . . 0 "[ . 1 . 2]" 11 . 1 45 ASN C 1 46 MET N 1 46 MET CA 1 46 MET C -91.20 -41.20 -57.24 -65.66 -50.71 . . 0 "[ . 1 . 2]" 12 . 1 46 MET N 1 46 MET CA 1 46 MET C 1 47 LYS N -68.40 -3.20 -42.24 -31.87 -35.52 . . 0 "[ . 1 . 2]" 13 . 1 46 MET C 1 47 LYS N 1 47 LYS CA 1 47 LYS C -87.40 -37.40 -67.72 -77.36 -56.60 . . 0 "[ . 1 . 2]" 14 . 1 47 LYS N 1 47 LYS CA 1 47 LYS C 1 48 ASN N -75.60 -10.20 -25.33 -25.27 -25.77 . . 0 "[ . 1 . 2]" 15 . 1 47 LYS C 1 48 ASN N 1 48 ASN CA 1 48 ASN C -90.60 -40.60 -71.49 -75.18 -64.63 . . 0 "[ . 1 . 2]" 16 . 1 48 ASN N 1 48 ASN CA 1 48 ASN C 1 49 VAL N -72.00 -6.60 -38.84 -36.84 -37.55 . . 0 "[ . 1 . 2]" 17 . 1 48 ASN C 1 49 VAL N 1 49 VAL CA 1 49 VAL C -89.40 -39.40 -71.62 -79.40 -61.34 . . 0 "[ . 1 . 2]" 18 . 1 49 VAL N 1 49 VAL CA 1 49 VAL C 1 50 ILE N -70.00 -4.60 -46.45 -58.94 -34.62 . . 0 "[ . 1 . 2]" 19 . 1 50 ILE C 1 51 ASN N 1 51 ASN CA 1 51 ASN C -86.40 -36.40 -73.92 -77.49 -64.65 . . 0 "[ . 1 . 2]" 20 . 1 51 ASN N 1 51 ASN CA 1 51 ASN C 1 52 ASN N -69.00 -3.60 -46.52 -56.84 -33.01 . . 0 "[ . 1 . 2]" 21 . 1 51 ASN C 1 52 ASN N 1 52 ASN CA 1 52 ASN C -88.80 -38.80 -71.63 -76.08 -80.92 . . 0 "[ . 1 . 2]" 22 . 1 52 ASN N 1 52 ASN CA 1 52 ASN C 1 53 ALA N -73.80 -8.40 -49.91 -57.85 -61.01 . . 0 "[ . 1 . 2]" 23 . 1 52 ASN C 1 53 ALA N 1 53 ALA CA 1 53 ALA C -90.50 -40.50 -56.67 -69.74 -47.24 . . 0 "[ . 1 . 2]" 24 . 1 53 ALA N 1 53 ALA CA 1 53 ALA C 1 54 LYS N -70.80 -5.40 -29.89 -31.04 -31.99 . . 0 "[ . 1 . 2]" 25 . 1 53 ALA C 1 54 LYS N 1 54 LYS CA 1 54 LYS C -88.20 -38.20 -78.63 -76.97 -78.22 . . 0 "[ . 1 . 2]" 26 . 1 54 LYS N 1 54 LYS CA 1 54 LYS C 1 55 LYS N -75.60 -10.20 -45.62 -47.81 -49.73 . . 0 "[ . 1 . 2]" 27 . 1 54 LYS C 1 55 LYS N 1 55 LYS CA 1 55 LYS C -89.90 -39.90 -59.46 -57.77 -58.21 . . 0 "[ . 1 . 2]" 28 . 1 55 LYS N 1 55 LYS CA 1 55 LYS C 1 56 ASN N -73.20 -8.00 -38.66 -51.14 -31.08 . . 0 "[ . 1 . 2]" 29 . 1 55 LYS C 1 56 ASN N 1 56 ASN CA 1 56 ASN C -90.60 -40.60 -68.32 -59.83 -62.77 . . 0 "[ . 1 . 2]" 30 . 1 56 ASN N 1 56 ASN CA 1 56 ASN C 1 57 LEU N -69.40 -4.00 -51.58 -62.75 -42.65 . . 0 "[ . 1 . 2]" 31 . 1 56 ASN C 1 57 LEU N 1 57 LEU CA 1 57 LEU C -89.80 -39.80 -49.47 -49.55 -49.75 . . 0 "[ . 1 . 2]" 32 . 1 57 LEU N 1 57 LEU CA 1 57 LEU C 1 58 GLU N -75.80 -10.60 -58.36 -58.28 -58.90 . . 0 "[ . 1 . 2]" 33 . 1 57 LEU C 1 58 GLU N 1 58 GLU CA 1 58 GLU C -89.50 -39.50 -59.57 -63.54 -55.32 . . 0 "[ . 1 . 2]" 34 . 1 58 GLU N 1 58 GLU CA 1 58 GLU C 1 59 LYS N -72.80 -7.40 -29.44 -38.83 -25.60 . . 0 "[ . 1 . 2]" 35 . 1 58 GLU C 1 59 LYS N 1 59 LYS CA 1 59 LYS C -87.00 -37.00 -58.11 -56.65 -57.04 . . 0 "[ . 1 . 2]" 36 . 1 59 LYS N 1 59 LYS CA 1 59 LYS C 1 60 TYR N -72.00 -6.60 -35.10 -37.80 -24.65 . . 0 "[ . 1 . 2]" 37 . 1 59 LYS C 1 60 TYR N 1 60 TYR CA 1 60 TYR C -89.90 -39.90 -80.45 -86.31 -76.73 . . 0 "[ . 1 . 2]" 38 . 1 60 TYR N 1 60 TYR CA 1 60 TYR C 1 61 PHE N -80.00 -14.60 -38.78 -54.59 -29.43 . . 0 "[ . 1 . 2]" 39 . 1 60 TYR C 1 61 PHE N 1 61 PHE CA 1 61 PHE C -87.00 -37.00 -73.62 -71.47 -73.34 0.18 18 0 "[ . 1 . 2]" 40 . 1 61 PHE N 1 61 PHE CA 1 61 PHE C 1 62 LYS N -77.30 -11.90 -26.94 -25.80 -27.81 . . 0 "[ . 1 . 2]" 41 . 1 61 PHE C 1 62 LYS N 1 62 LYS CA 1 62 LYS C -87.20 -37.20 -87.70 -88.15 -87.26 0.95 19 0 "[ . 1 . 2]" 42 . 1 62 LYS N 1 62 LYS CA 1 62 LYS C 1 63 GLU N -71.60 -6.20 -30.07 -33.82 -36.38 . . 0 "[ . 1 . 2]" 43 . 1 62 LYS C 1 63 GLU N 1 63 GLU CA 1 63 GLU C -97.60 -47.60 -95.38 -97.90 -81.05 0.30 4 0 "[ . 1 . 2]" 44 . 1 63 GLU N 1 63 GLU CA 1 63 GLU C 1 64 HIS N -66.30 -0.90 -47.24 -49.38 -50.88 . . 0 "[ . 1 . 2]" 45 . 1 63 GLU C 1 64 HIS N 1 64 HIS CA 1 64 HIS C -119.50 -69.50 -106.47 -119.71 -90.09 0.21 17 0 "[ . 1 . 2]" 46 . 1 64 HIS N 1 64 HIS CA 1 64 HIS C 1 65 PHE N -56.10 9.30 9.56 7.35 9.94 0.64 1 0 "[ . 1 . 2]" 47 . 1 69 ASP C 1 70 LYS N 1 70 LYS CA 1 70 LYS C -147.50 -97.50 -121.81 -147.53 -103.96 0.03 16 0 "[ . 1 . 2]" 48 . 1 70 LYS N 1 70 LYS CA 1 70 LYS C 1 71 ILE N 116.90 -177.70 155.46 155.70 154.13 . . 0 "[ . 1 . 2]" 49 . 1 71 ILE C 1 72 SER N 1 72 SER CA 1 72 SER C -137.90 -87.90 -132.65 -138.28 -138.32 0.61 16 0 "[ . 1 . 2]" 50 . 1 72 SER N 1 72 SER CA 1 72 SER C 1 73 TYR N 117.50 -177.10 150.90 116.61 174.27 0.89 10 0 "[ . 1 . 2]" 51 . 1 72 SER C 1 73 TYR N 1 73 TYR CA 1 73 TYR C -159.80 -109.80 -144.12 -160.08 -110.10 0.28 18 0 "[ . 1 . 2]" 52 . 1 73 TYR N 1 73 TYR CA 1 73 TYR C 1 74 ASP N 116.70 -177.90 154.15 143.55 165.49 . . 0 "[ . 1 . 2]" 53 . 1 73 TYR C 1 74 ASP N 1 74 ASP CA 1 74 ASP C -165.90 -115.90 -157.09 -151.57 -154.89 0.11 4 0 "[ . 1 . 2]" 54 . 1 74 ASP N 1 74 ASP CA 1 74 ASP C 1 75 ILE N 103.50 168.70 160.27 168.66 163.71 0.38 16 0 "[ . 1 . 2]" 55 . 1 74 ASP C 1 75 ILE N 1 75 ILE CA 1 75 ILE C -152.80 -102.80 -116.70 -143.61 -102.68 0.12 17 0 "[ . 1 . 2]" 56 . 1 75 ILE N 1 75 ILE CA 1 75 ILE C 1 76 SER N 118.70 -175.90 145.20 136.12 130.21 0.27 17 0 "[ . 1 . 2]" 57 . 1 80 ASN C 1 81 PHE N 1 81 PHE CA 1 81 PHE C -136.60 -86.60 -119.43 -132.82 -136.52 0.47 5 0 "[ . 1 . 2]" 58 . 1 81 PHE N 1 81 PHE CA 1 81 PHE C 1 82 LEU N 104.40 169.80 149.34 120.00 170.46 0.66 17 0 "[ . 1 . 2]" 59 . 1 81 PHE C 1 82 LEU N 1 82 LEU CA 1 82 LEU C -142.40 -92.40 -103.98 -92.53 -95.50 0.19 10 0 "[ . 1 . 2]" 60 . 1 82 LEU N 1 82 LEU CA 1 82 LEU C 1 83 CYS N 93.80 159.20 118.82 93.74 142.41 0.06 16 0 "[ . 1 . 2]" 61 . 1 82 LEU C 1 83 CYS N 1 83 CYS CA 1 83 CYS C -131.90 -81.90 -112.55 -109.00 -116.32 0.04 11 0 "[ . 1 . 2]" 62 . 1 83 CYS N 1 83 CYS CA 1 83 CYS C 1 84 ILE N 95.00 160.40 112.33 109.83 104.20 0.72 13 0 "[ . 1 . 2]" 63 . 1 83 CYS C 1 84 ILE N 1 84 ILE CA 1 84 ILE C -133.50 -83.50 -101.30 -133.82 -83.03 0.47 13 0 "[ . 1 . 2]" 64 . 1 84 ILE N 1 84 ILE CA 1 84 ILE C 1 85 PHE N 92.50 157.90 127.19 93.11 145.83 . . 0 "[ . 1 . 2]" 65 . 1 84 ILE C 1 85 PHE N 1 85 PHE CA 1 85 PHE C -129.10 -79.10 -120.66 -129.44 -78.83 0.34 5 0 "[ . 1 . 2]" 66 . 1 85 PHE N 1 85 PHE CA 1 85 PHE C 1 86 ILE N 86.10 151.50 94.16 92.94 92.90 1.47 7 0 "[ . 1 . 2]" 67 . 1 85 PHE C 1 86 ILE N 1 86 ILE CA 1 86 ILE C -134.00 -84.00 -94.60 -106.83 -83.15 0.85 11 0 "[ . 1 . 2]" 68 . 1 86 ILE N 1 86 ILE CA 1 86 ILE C 1 87 PRO N 83.60 149.00 104.19 107.11 106.55 . . 0 "[ . 1 . 2]" 69 . 1 97 LEU C 1 98 LEU N 1 98 LEU CA 1 98 LEU C -87.90 -37.90 -70.89 -68.96 -73.26 0.12 5 0 "[ . 1 . 2]" 70 . 1 98 LEU N 1 98 LEU CA 1 98 LEU C 1 99 LYS N -75.80 -10.40 -20.84 -33.00 -10.18 0.22 6 0 "[ . 1 . 2]" 71 . 1 98 LEU C 1 99 LYS N 1 99 LYS CA 1 99 LYS C -85.20 -35.20 -55.61 -62.65 -45.28 . . 0 "[ . 1 . 2]" 72 . 1 99 LYS N 1 99 LYS CA 1 99 LYS C 1 100 GLN N -76.90 -11.50 -26.44 -32.91 -40.00 . . 0 "[ . 1 . 2]" 73 . 1 99 LYS C 1 100 GLN N 1 100 GLN CA 1 100 GLN C -86.20 -36.20 -77.72 -83.23 -70.62 . . 0 "[ . 1 . 2]" 74 . 1 100 GLN N 1 100 GLN CA 1 100 GLN C 1 101 ALA N -70.40 -5.00 -46.54 -59.05 -32.23 . . 0 "[ . 1 . 2]" 75 . 1 100 GLN C 1 101 ALA N 1 101 ALA CA 1 101 ALA C -89.30 -39.30 -63.69 -62.63 -65.07 . . 0 "[ . 1 . 2]" 76 . 1 101 ALA N 1 101 ALA CA 1 101 ALA C 1 102 LEU N -73.40 -8.00 -39.74 -40.55 -41.38 . . 0 "[ . 1 . 2]" 77 . 1 101 ALA C 1 102 LEU N 1 102 LEU CA 1 102 LEU C -94.00 -44.00 -70.90 -80.90 -57.80 . . 0 "[ . 1 . 2]" 78 . 1 102 LEU N 1 102 LEU CA 1 102 LEU C 1 103 LEU N -69.80 -4.40 -31.21 -39.33 -23.95 . . 0 "[ . 1 . 2]" 79 . 1 102 LEU C 1 103 LEU N 1 103 LEU CA 1 103 LEU C -120.60 -70.60 -74.34 -79.67 -81.73 0.24 4 0 "[ . 1 . 2]" 80 . 1 103 LEU N 1 103 LEU CA 1 103 LEU C 1 104 ILE N -46.60 18.80 -33.52 -40.84 -45.10 0.11 7 0 "[ . 1 . 2]" 81 . 1 105 LEU C 1 106 HIS N 1 106 HIS CA 1 106 HIS C -90.90 -40.90 -68.73 -77.10 -57.56 . . 0 "[ . 1 . 2]" 82 . 1 106 HIS N 1 106 HIS CA 1 106 HIS C 1 107 ASN N -74.90 -9.50 -49.60 -53.85 -57.44 . . 0 "[ . 1 . 2]" 83 . 1 106 HIS C 1 107 ASN N 1 107 ASN CA 1 107 ASN C -87.50 -37.50 -60.38 -69.67 -53.20 . . 0 "[ . 1 . 2]" 84 . 1 107 ASN N 1 107 ASN CA 1 107 ASN C 1 108 ASP N -72.10 -6.70 -35.88 -21.23 -29.39 . . 0 "[ . 1 . 2]" 85 . 1 107 ASN C 1 108 ASP N 1 108 ASP CA 1 108 ASP C -88.10 -38.10 -68.07 -88.29 -55.46 0.19 13 0 "[ . 1 . 2]" 86 . 1 108 ASP N 1 108 ASP CA 1 108 ASP C 1 109 LEU N -67.80 -2.40 -36.77 -66.46 -14.67 . . 0 "[ . 1 . 2]" 87 . 1 108 ASP C 1 109 LEU N 1 109 LEU CA 1 109 LEU C -99.80 -49.80 -87.31 -100.34 -66.34 0.54 2 0 "[ . 1 . 2]" 88 . 1 109 LEU N 1 109 LEU CA 1 109 LEU C 1 110 HIS N -66.00 -0.80 -28.69 -63.21 -0.40 0.40 20 0 "[ . 1 . 2]" 89 . 1 109 LEU C 1 110 HIS N 1 110 HIS CA 1 110 HIS C -82.00 -32.00 -70.52 -69.47 -73.99 0.09 14 0 "[ . 1 . 2]" 90 . 1 110 HIS N 1 110 HIS CA 1 110 HIS C 1 111 GLU N -72.20 -7.00 -27.60 -31.50 -68.97 0.89 20 0 "[ . 1 . 2]" 91 . 1 110 HIS C 1 111 GLU N 1 111 GLU CA 1 111 GLU C -86.80 -36.80 -68.41 -60.12 -72.43 0.86 20 0 "[ . 1 . 2]" 92 . 1 111 GLU N 1 111 GLU CA 1 111 GLU C 1 112 TYR N -64.30 1.10 -42.42 -64.57 -64.76 1.49 20 0 "[ . 1 . 2]" stop_ save_
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