NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
538091 | 2lrj | 18375 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2lrj save_dihedral_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 90 _TA_constraint_stats_list.Viol_count 100 _TA_constraint_stats_list.Viol_total 1888.77 _TA_constraint_stats_list.Viol_max 2.73 _TA_constraint_stats_list.Viol_rms 0.27 _TA_constraint_stats_list.Viol_average_all_restraints 0.05 _TA_constraint_stats_list.Viol_average_violations_only 0.94 _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 15 GLN C 1 16 CYS N 1 16 CYS CA 1 16 CYS C -81.00 -45.00 -59.58 -60.61 -61.37 . . 0 "[ . 1 . 2]" 2 . 1 16 CYS C 1 17 THR N 1 17 THR CA 1 17 THR C -120.00 -36.00 -78.69 -81.72 -85.36 . . 0 "[ . 1 . 2]" 3 . 1 17 THR C 1 18 TRP N 1 18 TRP CA 1 18 TRP C -115.00 -19.00 -79.11 -75.94 -87.78 . . 0 "[ . 1 . 2]" 4 . 1 18 TRP C 1 19 TYR N 1 19 TYR CA 1 19 TYR C -88.00 -34.00 -61.31 -70.32 -56.75 . . 0 "[ . 1 . 2]" 5 . 1 19 TYR C 1 20 VAL N 1 20 VAL CA 1 20 VAL C -75.00 -51.00 -56.29 -59.08 -52.14 . . 0 "[ . 1 . 2]" 6 . 1 20 VAL C 1 21 TYR N 1 21 TYR CA 1 21 TYR C -82.00 -40.00 -65.30 -72.76 -59.09 . . 0 "[ . 1 . 2]" 7 . 1 21 TYR C 1 22 ASP N 1 22 ASP CA 1 22 ASP C -70.00 -52.00 -68.26 -64.55 -67.59 1.35 1 0 "[ . 1 . 2]" 8 . 1 22 ASP C 1 23 LYS N 1 23 LYS CA 1 23 LYS C -106.00 -34.00 -67.00 -74.00 -80.47 . . 0 "[ . 1 . 2]" 9 . 1 23 LYS C 1 24 VAL N 1 24 VAL CA 1 24 VAL C -142.00 -46.00 -86.00 -88.19 -91.54 . . 0 "[ . 1 . 2]" 10 . 1 34 ASN C 1 35 ALA N 1 35 ALA CA 1 35 ALA C -69.00 -51.00 -59.32 -70.36 -49.62 1.38 4 0 "[ . 1 . 2]" 11 . 1 36 ASN C 1 37 ASN N 1 37 ASN CA 1 37 ASN C -160.00 -16.00 -105.08 -101.50 -104.69 . . 0 "[ . 1 . 2]" 12 . 1 37 ASN C 1 38 TRP N 1 38 TRP CA 1 38 TRP C -80.00 -32.00 -53.18 -53.01 -53.24 . . 0 "[ . 1 . 2]" 13 . 1 38 TRP C 1 39 ALA N 1 39 ALA CA 1 39 ALA C -91.00 -37.00 -53.34 -59.04 -46.04 . . 0 "[ . 1 . 2]" 14 . 1 39 ALA C 1 40 ALA N 1 40 ALA CA 1 40 ALA C -76.00 -46.00 -69.69 -65.29 -68.08 1.40 3 0 "[ . 1 . 2]" 15 . 1 40 ALA C 1 41 ALA N 1 41 ALA CA 1 41 ALA C -76.00 -52.00 -69.69 -72.44 -73.57 0.42 4 0 "[ . 1 . 2]" 16 . 1 41 ALA C 1 42 ALA N 1 42 ALA CA 1 42 ALA C -75.00 -51.00 -59.58 -66.69 -54.84 . . 0 "[ . 1 . 2]" 17 . 1 42 ALA C 1 43 GLN N 1 43 GLN CA 1 43 GLN C -68.00 -56.00 -65.43 -61.50 -62.80 0.66 7 0 "[ . 1 . 2]" 18 . 1 43 GLN C 1 44 GLY N 1 44 GLY CA 1 44 GLY C -132.00 -18.00 -67.20 -74.55 -61.91 . . 0 "[ . 1 . 2]" 19 . 1 44 GLY C 1 45 ALA N 1 45 ALA CA 1 45 ALA C -139.00 -61.00 -79.85 -95.81 -69.43 . . 0 "[ . 1 . 2]" 20 . 1 45 ALA C 1 46 GLY N 1 46 GLY CA 1 46 GLY C 47.00 125.00 109.48 94.89 125.86 0.86 10 0 "[ . 1 . 2]" 21 . 1 46 GLY C 1 47 PHE N 1 47 PHE CA 1 47 PHE C -136.00 -28.00 -87.23 -109.22 -71.09 . . 0 "[ . 1 . 2]" 22 . 1 57 ALA C 1 58 ILE N 1 58 ILE CA 1 58 ILE C -159.00 -75.00 -134.52 -130.68 -133.08 . . 0 "[ . 1 . 2]" 23 . 1 58 ILE C 1 59 LEU N 1 59 LEU CA 1 59 LEU C 147.00 -3.00 -107.00 -151.79 -72.50 . . 0 "[ . 1 . 2]" 24 . 1 59 LEU C 1 60 GLN N 1 60 GLN CA 1 60 GLN C -168.00 -54.00 -142.64 -138.48 -145.56 . . 0 "[ . 1 . 2]" 25 . 1 68 HIS C 1 69 VAL N 1 69 VAL CA 1 69 VAL C -160.00 -118.00 -118.02 -128.36 -115.27 2.73 12 0 "[ . 1 . 2]" 26 . 1 69 VAL C 1 70 ALA N 1 70 ALA CA 1 70 ALA C 168.00 -96.00 -126.75 -140.24 -145.96 . . 0 "[ . 1 . 2]" 27 . 1 70 ALA C 1 71 TYR N 1 71 TYR CA 1 71 TYR C -168.00 -72.00 -72.04 -81.68 -69.71 2.29 7 0 "[ . 1 . 2]" 28 . 1 71 TYR C 1 72 VAL N 1 72 VAL CA 1 72 VAL C -110.00 -50.00 -87.07 -94.62 -78.75 . . 0 "[ . 1 . 2]" 29 . 1 72 VAL C 1 73 GLU N 1 73 GLU CA 1 73 GLU C -127.00 -49.00 -84.21 -102.00 -69.44 . . 0 "[ . 1 . 2]" 30 . 1 76 ASN C 1 77 SER N 1 77 SER CA 1 77 SER C -91.00 -31.00 -68.36 -61.86 -63.73 . . 0 "[ . 1 . 2]" 31 . 1 77 SER C 1 78 ASP N 1 78 ASP CA 1 78 ASP C -121.00 -61.00 -78.84 -76.36 -76.57 0.04 3 0 "[ . 1 . 2]" 32 . 1 80 SER C 1 81 VAL N 1 81 VAL CA 1 81 VAL C -180.00 -72.00 -109.78 -117.04 -98.78 . . 0 "[ . 1 . 2]" 33 . 1 81 VAL C 1 82 THR N 1 82 THR CA 1 82 THR C -153.00 -57.00 -96.95 -96.77 -97.40 . . 0 "[ . 1 . 2]" 34 . 1 82 THR C 1 83 ILE N 1 83 ILE CA 1 83 ILE C -145.00 -85.00 -116.01 -130.48 -97.03 . . 0 "[ . 1 . 2]" 35 . 1 83 ILE C 1 84 SER N 1 84 SER CA 1 84 SER C -172.00 -88.00 -131.65 -136.51 -141.01 . . 0 "[ . 1 . 2]" 36 . 1 84 SER C 1 85 GLU N 1 85 GLU CA 1 85 GLU C 178.00 -86.00 -124.33 -117.98 -123.32 . . 0 "[ . 1 . 2]" 37 . 1 97 SER C 1 98 ARG N 1 98 ARG CA 1 98 ARG C 167.00 -79.00 -120.32 -134.62 -143.00 . . 0 "[ . 1 . 2]" 38 . 1 98 ARG C 1 99 THR N 1 99 THR CA 1 99 THR C -179.00 -53.00 -122.26 -108.87 -113.48 . . 0 "[ . 1 . 2]" 39 . 1 99 THR C 1 100 ILE N 1 100 ILE CA 1 100 ILE C -155.00 -65.00 -88.72 -90.29 -92.72 . . 0 "[ . 1 . 2]" 40 . 1 101 SER C 1 102 ALA N 1 102 ALA CA 1 102 ALA C -68.00 -44.00 -51.05 -51.23 -51.32 . . 0 "[ . 1 . 2]" 41 . 1 102 ALA C 1 103 SER N 1 103 SER CA 1 103 SER C -79.00 -49.00 -58.28 -61.11 -61.24 . . 0 "[ . 1 . 2]" 42 . 1 103 SER C 1 104 GLU N 1 104 GLU CA 1 104 GLU C -114.00 -36.00 -80.63 -95.59 -65.61 . . 0 "[ . 1 . 2]" 43 . 1 104 GLU C 1 105 ALA N 1 105 ALA CA 1 105 ALA C -71.00 -47.00 -60.28 -60.82 -62.09 . . 0 "[ . 1 . 2]" 44 . 1 109 ASN C 1 110 TYR N 1 110 TYR CA 1 110 TYR C -153.00 -75.00 -140.89 -154.70 -86.42 1.70 10 0 "[ . 1 . 2]" 45 . 1 110 TYR C 1 111 ILE N 1 111 ILE CA 1 111 ILE C -157.00 -61.00 -113.84 -134.70 -92.32 . . 0 "[ . 1 . 2]" 46 . 1 16 CYS N 1 16 CYS CA 1 16 CYS C 1 17 THR N -59.00 7.00 -49.48 -60.34 -39.76 1.34 10 0 "[ . 1 . 2]" 47 . 1 17 THR N 1 17 THR CA 1 17 THR C 1 18 TRP N -74.00 40.00 -14.02 -31.67 7.02 . . 0 "[ . 1 . 2]" 48 . 1 18 TRP N 1 18 TRP CA 1 18 TRP C 1 19 TYR N -58.00 -34.00 -50.68 -54.27 -57.88 . . 0 "[ . 1 . 2]" 49 . 1 19 TYR N 1 19 TYR CA 1 19 TYR C 1 20 VAL N -62.00 -20.00 -42.79 -41.04 -42.10 . . 0 "[ . 1 . 2]" 50 . 1 20 VAL N 1 20 VAL CA 1 20 VAL C 1 21 TYR N -59.00 -35.00 -48.18 -43.87 -45.29 . . 0 "[ . 1 . 2]" 51 . 1 21 TYR N 1 21 TYR CA 1 21 TYR C 1 22 ASP N -59.00 -29.00 -36.49 -36.93 -39.17 . . 0 "[ . 1 . 2]" 52 . 1 22 ASP N 1 22 ASP CA 1 22 ASP C 1 23 LYS N -59.00 -29.00 -42.88 -48.49 -28.62 0.38 1 0 "[ . 1 . 2]" 53 . 1 23 LYS N 1 23 LYS CA 1 23 LYS C 1 24 VAL N -72.00 12.00 -30.55 -40.26 -15.73 . . 0 "[ . 1 . 2]" 54 . 1 24 VAL N 1 24 VAL CA 1 24 VAL C 1 25 GLY N -51.00 57.00 1.57 -9.37 10.75 . . 0 "[ . 1 . 2]" 55 . 1 35 ALA N 1 35 ALA CA 1 35 ALA C 1 36 ASN N -60.00 -24.00 -38.81 -26.98 -30.44 0.29 2 0 "[ . 1 . 2]" 56 . 1 37 ASN N 1 37 ASN CA 1 37 ASN C 1 38 TRP N -89.00 55.00 4.57 -3.52 11.78 . . 0 "[ . 1 . 2]" 57 . 1 38 TRP N 1 38 TRP CA 1 38 TRP C 1 39 ALA N -72.00 -24.00 -66.44 -72.62 -60.51 0.62 13 0 "[ . 1 . 2]" 58 . 1 39 ALA N 1 39 ALA CA 1 39 ALA C 1 40 ALA N -67.00 -13.00 -36.77 -45.61 -24.90 . . 0 "[ . 1 . 2]" 59 . 1 40 ALA N 1 40 ALA CA 1 40 ALA C 1 41 ALA N -57.00 -27.00 -51.59 -57.26 -39.67 0.26 3 0 "[ . 1 . 2]" 60 . 1 41 ALA N 1 41 ALA CA 1 41 ALA C 1 42 ALA N -60.00 -24.00 -37.77 -45.40 -32.92 . . 0 "[ . 1 . 2]" 61 . 1 42 ALA N 1 42 ALA CA 1 42 ALA C 1 43 GLN N -60.00 -24.00 -47.72 -43.68 -46.24 . . 0 "[ . 1 . 2]" 62 . 1 43 GLN N 1 43 GLN CA 1 43 GLN C 1 44 GLY N -60.00 -18.00 -34.01 -46.22 -26.07 . . 0 "[ . 1 . 2]" 63 . 1 44 GLY N 1 44 GLY CA 1 44 GLY C 1 45 ALA N -69.00 -3.00 -30.53 -11.91 -19.55 . . 0 "[ . 1 . 2]" 64 . 1 45 ALA N 1 45 ALA CA 1 45 ALA C 1 46 GLY N -37.00 35.00 -21.20 -17.91 -21.09 0.08 17 0 "[ . 1 . 2]" 65 . 1 46 GLY N 1 46 GLY CA 1 46 GLY C 1 47 PHE N -14.00 46.00 25.80 24.27 22.05 0.06 12 0 "[ . 1 . 2]" 66 . 1 47 PHE N 1 47 PHE CA 1 47 PHE C 1 48 THR N 102.00 180.00 155.05 157.67 156.56 . . 0 "[ . 1 . 2]" 67 . 1 58 ILE N 1 58 ILE CA 1 58 ILE C 1 59 LEU N 97.00 -173.00 157.60 172.13 156.69 1.01 16 0 "[ . 1 . 2]" 68 . 1 59 LEU N 1 59 LEU CA 1 59 LEU C 1 60 GLN N 71.00 -163.00 144.63 107.34 167.32 . . 0 "[ . 1 . 2]" 69 . 1 60 GLN N 1 60 GLN CA 1 60 GLN C 1 61 SER N 98.00 158.00 135.80 124.59 144.31 . . 0 "[ . 1 . 2]" 70 . 1 69 VAL N 1 69 VAL CA 1 69 VAL C 1 70 ALA N 111.00 177.00 122.05 108.92 139.83 2.08 17 0 "[ . 1 . 2]" 71 . 1 70 ALA N 1 70 ALA CA 1 70 ALA C 1 71 TYR N 105.00 177.00 129.62 128.45 126.83 . . 0 "[ . 1 . 2]" 72 . 1 71 TYR N 1 71 TYR CA 1 71 TYR C 1 72 VAL N 106.00 148.00 128.67 120.76 136.25 . . 0 "[ . 1 . 2]" 73 . 1 72 VAL N 1 72 VAL CA 1 72 VAL C 1 73 GLU N 99.00 147.00 114.93 116.13 114.93 . . 0 "[ . 1 . 2]" 74 . 1 73 GLU N 1 73 GLU CA 1 73 GLU C 1 74 SER N -55.00 -19.00 -29.42 -46.05 -18.07 0.93 6 0 "[ . 1 . 2]" 75 . 1 77 SER N 1 77 SER CA 1 77 SER C 1 78 ASP N -64.00 2.00 -18.06 -30.59 -1.10 . . 0 "[ . 1 . 2]" 76 . 1 78 ASP N 1 78 ASP CA 1 78 ASP C 1 79 GLY N -24.00 30.00 -13.24 -25.84 3.38 1.84 7 0 "[ . 1 . 2]" 77 . 1 81 VAL N 1 81 VAL CA 1 81 VAL C 1 82 THR N 84.00 -168.00 135.04 126.72 156.40 . . 0 "[ . 1 . 2]" 78 . 1 82 THR N 1 82 THR CA 1 82 THR C 1 83 ILE N 93.00 171.00 112.74 106.97 104.39 . . 0 "[ . 1 . 2]" 79 . 1 83 ILE N 1 83 ILE CA 1 83 ILE C 1 84 SER N 112.00 178.00 155.92 142.52 169.75 . . 0 "[ . 1 . 2]" 80 . 1 84 SER N 1 84 SER CA 1 84 SER C 1 85 GLU N 94.00 166.00 115.08 95.81 139.38 . . 0 "[ . 1 . 2]" 81 . 1 85 GLU N 1 85 GLU CA 1 85 GLU C 1 86 MET N 93.00 -171.00 120.62 92.41 176.17 0.59 10 0 "[ . 1 . 2]" 82 . 1 98 ARG N 1 98 ARG CA 1 98 ARG C 1 99 THR N 103.00 163.00 154.43 151.07 146.48 0.96 9 0 "[ . 1 . 2]" 83 . 1 99 THR N 1 99 THR CA 1 99 THR C 1 100 ILE N 88.00 178.00 112.51 96.96 124.62 . . 0 "[ . 1 . 2]" 84 . 1 100 ILE N 1 100 ILE CA 1 100 ILE C 1 101 SER N 74.00 170.00 120.27 109.58 134.83 . . 0 "[ . 1 . 2]" 85 . 1 102 ALA N 1 102 ALA CA 1 102 ALA C 1 103 SER N -58.00 -28.00 -35.81 -38.65 -40.92 . . 0 "[ . 1 . 2]" 86 . 1 103 SER N 1 103 SER CA 1 103 SER C 1 104 GLU N -63.00 -15.00 -45.58 -35.27 -39.23 . . 0 "[ . 1 . 2]" 87 . 1 104 GLU N 1 104 GLU CA 1 104 GLU C 1 105 ALA N -76.00 14.00 -27.34 -34.50 -35.81 . . 0 "[ . 1 . 2]" 88 . 1 105 ALA N 1 105 ALA CA 1 105 ALA C 1 106 GLY N -73.00 -7.00 -33.76 -46.03 -23.65 . . 0 "[ . 1 . 2]" 89 . 1 110 TYR N 1 110 TYR CA 1 110 TYR C 1 111 ILE N 99.00 165.00 147.31 146.00 143.16 . . 0 "[ . 1 . 2]" 90 . 1 111 ILE N 1 111 ILE CA 1 111 ILE C 1 112 HIS N 112.00 148.00 121.78 109.55 138.38 2.45 17 0 "[ . 1 . 2]" stop_ save_
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