NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
417287 | 2dml | 11100 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2dml save_distance_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 104 _TA_constraint_stats_list.Viol_total 1583.89 _TA_constraint_stats_list.Viol_max 2.12 _TA_constraint_stats_list.Viol_rms 0.23 _TA_constraint_stats_list.Viol_average_all_restraints 0.04 _TA_constraint_stats_list.Viol_average_violations_only 0.76 _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 PHI 1 18 ASP C 1 19 VAL N 1 19 VAL CA 1 19 VAL C -122.00 -62.00 -72.94 -104.75 -61.78 0.22 4 0 "[ . 1 . 2]" 2 PSI 1 19 VAL N 1 19 VAL CA 1 19 VAL C 1 20 ILE N 94.00 154.00 131.62 131.10 129.81 . . 0 "[ . 1 . 2]" 3 PHI 1 19 VAL C 1 20 ILE N 1 20 ILE CA 1 20 ILE C -123.00 -63.00 -88.32 -92.86 -83.64 . . 0 "[ . 1 . 2]" 4 PSI 1 20 ILE N 1 20 ILE CA 1 20 ILE C 1 21 GLU N 92.00 152.00 121.17 119.17 124.41 . . 0 "[ . 1 . 2]" 5 PHI 1 20 ILE C 1 21 GLU N 1 21 GLU CA 1 21 GLU C -127.00 -67.00 -66.99 -70.07 -66.39 0.61 7 0 "[ . 1 . 2]" 6 PSI 1 21 GLU N 1 21 GLU CA 1 21 GLU C 1 22 LEU N 91.00 151.00 97.26 96.61 96.10 . . 0 "[ . 1 . 2]" 7 PHI 1 21 GLU C 1 22 LEU N 1 22 LEU CA 1 22 LEU C -126.00 -66.00 -82.75 -89.94 -77.71 . . 0 "[ . 1 . 2]" 8 PSI 1 22 LEU N 1 22 LEU CA 1 22 LEU C 1 23 THR N 112.00 172.00 135.87 132.04 140.86 . . 0 "[ . 1 . 2]" 9 PHI 1 27 PHE C 1 28 ASN N 1 28 ASN CA 1 28 ASN C -98.00 -38.00 -84.47 -89.95 -78.35 . . 0 "[ . 1 . 2]" 10 PSI 1 28 ASN N 1 28 ASN CA 1 28 ASN C 1 29 ARG N -67.00 -7.00 -42.65 -45.47 -45.88 . . 0 "[ . 1 . 2]" 11 PHI 1 28 ASN C 1 29 ARG N 1 29 ARG CA 1 29 ARG C -96.00 -36.00 -78.78 -80.84 -75.57 . . 0 "[ . 1 . 2]" 12 PSI 1 29 ARG N 1 29 ARG CA 1 29 ARG C 1 30 GLU N -67.00 -7.00 -5.83 -5.73 -5.73 1.64 9 0 "[ . 1 . 2]" 13 PHI 1 29 ARG C 1 30 GLU N 1 30 GLU CA 1 30 GLU C -107.00 -47.00 -107.08 -107.95 -104.20 0.95 20 0 "[ . 1 . 2]" 14 PSI 1 30 GLU N 1 30 GLU CA 1 30 GLU C 1 31 VAL N -61.00 -1.00 -48.76 -49.28 -49.49 . . 0 "[ . 1 . 2]" 15 PHI 1 30 GLU C 1 31 VAL N 1 31 VAL CA 1 31 VAL C -105.00 -45.00 -100.28 -99.77 -100.66 . . 0 "[ . 1 . 2]" 16 PSI 1 31 VAL N 1 31 VAL CA 1 31 VAL C 1 32 ILE N -63.00 -3.00 -64.73 -65.12 -64.19 2.12 11 0 "[ . 1 . 2]" 17 PHI 1 31 VAL C 1 32 ILE N 1 32 ILE CA 1 32 ILE C -105.00 -45.00 -49.33 -49.88 -47.54 . . 0 "[ . 1 . 2]" 18 PSI 1 32 ILE N 1 32 ILE CA 1 32 ILE C 1 33 GLN N -65.00 -5.00 -33.47 -34.79 -32.09 . . 0 "[ . 1 . 2]" 19 PHI 1 37 LEU C 1 38 TRP N 1 38 TRP CA 1 38 TRP C -139.00 -79.00 -133.53 -133.48 -134.59 0.41 20 0 "[ . 1 . 2]" 20 PSI 1 38 TRP N 1 38 TRP CA 1 38 TRP C 1 39 LEU N 109.00 169.00 130.88 123.51 138.30 . . 0 "[ . 1 . 2]" 21 PHI 1 38 TRP C 1 39 LEU N 1 39 LEU CA 1 39 LEU C -140.00 -80.00 -112.75 -113.95 -116.43 . . 0 "[ . 1 . 2]" 22 PSI 1 39 LEU N 1 39 LEU CA 1 39 LEU C 1 40 VAL N 101.00 161.00 101.14 100.76 100.70 0.65 3 0 "[ . 1 . 2]" 23 PHI 1 39 LEU C 1 40 VAL N 1 40 VAL CA 1 40 VAL C -161.00 -101.00 -102.04 -103.93 -100.71 0.29 9 0 "[ . 1 . 2]" 24 PSI 1 40 VAL N 1 40 VAL CA 1 40 VAL C 1 41 GLU N 111.00 171.00 125.55 119.43 130.90 . . 0 "[ . 1 . 2]" 25 PHI 1 40 VAL C 1 41 GLU N 1 41 GLU CA 1 41 GLU C -139.00 -79.00 -115.89 -111.59 -112.45 . . 0 "[ . 1 . 2]" 26 PSI 1 41 GLU N 1 41 GLU CA 1 41 GLU C 1 42 PHE N 82.00 142.00 122.24 111.88 135.10 . . 0 "[ . 1 . 2]" 27 PHI 1 41 GLU C 1 42 PHE N 1 42 PHE CA 1 42 PHE C -118.00 -58.00 -89.01 -75.91 -80.50 . . 0 "[ . 1 . 2]" 28 PSI 1 42 PHE N 1 42 PHE CA 1 42 PHE C 1 43 TYR N 101.00 161.00 101.95 102.48 102.00 1.21 5 0 "[ . 1 . 2]" 29 PHI 1 42 PHE C 1 43 TYR N 1 43 TYR CA 1 43 TYR C -153.00 -93.00 -108.49 -109.13 -109.59 . . 0 "[ . 1 . 2]" 30 PSI 1 43 TYR N 1 43 TYR CA 1 43 TYR C 1 44 ALA N 126.00 -174.00 176.52 170.29 -177.29 . . 0 "[ . 1 . 2]" 31 PHI 1 48 GLY C 1 49 HIS N 1 49 HIS CA 1 49 HIS C -93.00 -33.00 -47.10 -45.78 -46.07 . . 0 "[ . 1 . 2]" 32 PSI 1 49 HIS N 1 49 HIS CA 1 49 HIS C 1 50 CYS N -72.00 -12.00 -23.13 -26.25 -27.41 . . 0 "[ . 1 . 2]" 33 PHI 1 49 HIS C 1 50 CYS N 1 50 CYS CA 1 50 CYS C -97.00 -37.00 -77.16 -86.45 -64.18 . . 0 "[ . 1 . 2]" 34 PSI 1 50 CYS N 1 50 CYS CA 1 50 CYS C 1 51 GLN N -70.00 -10.00 -49.64 -50.74 -51.35 . . 0 "[ . 1 . 2]" 35 PHI 1 50 CYS C 1 51 GLN N 1 51 GLN CA 1 51 GLN C -96.00 -36.00 -60.86 -66.52 -53.03 . . 0 "[ . 1 . 2]" 36 PSI 1 51 GLN N 1 51 GLN CA 1 51 GLN C 1 52 ARG N -70.00 -10.00 -21.74 -15.89 -17.79 . . 0 "[ . 1 . 2]" 37 PHI 1 55 PRO C 1 56 GLU N 1 56 GLU CA 1 56 GLU C -95.00 -35.00 -69.03 -79.92 -51.14 . . 0 "[ . 1 . 2]" 38 PSI 1 56 GLU N 1 56 GLU CA 1 56 GLU C 1 57 TRP N -72.00 -12.00 -40.60 -43.48 -44.81 . . 0 "[ . 1 . 2]" 39 PHI 1 56 GLU C 1 57 TRP N 1 57 TRP CA 1 57 TRP C -94.00 -34.00 -72.87 -80.09 -66.39 . . 0 "[ . 1 . 2]" 40 PSI 1 57 TRP N 1 57 TRP CA 1 57 TRP C 1 58 LYS N -73.00 -13.00 -43.74 -40.15 -41.42 . . 0 "[ . 1 . 2]" 41 PHI 1 57 TRP C 1 58 LYS N 1 58 LYS CA 1 58 LYS C -96.00 -36.00 -56.21 -62.21 -49.44 . . 0 "[ . 1 . 2]" 42 PSI 1 58 LYS N 1 58 LYS CA 1 58 LYS C 1 59 LYS N -70.00 -10.00 -50.15 -55.35 -46.23 . . 0 "[ . 1 . 2]" 43 PHI 1 58 LYS C 1 59 LYS N 1 59 LYS CA 1 59 LYS C -97.00 -37.00 -46.20 -47.16 -48.00 . . 0 "[ . 1 . 2]" 44 PSI 1 59 LYS N 1 59 LYS CA 1 59 LYS C 1 60 ALA N -69.00 -9.00 -53.53 -58.01 -48.95 . . 0 "[ . 1 . 2]" 45 PHI 1 60 ALA C 1 61 ALA N 1 61 ALA CA 1 61 ALA C -94.00 -34.00 -65.50 -64.78 -65.11 . . 0 "[ . 1 . 2]" 46 PSI 1 61 ALA N 1 61 ALA CA 1 61 ALA C 1 62 THR N -75.00 -15.00 -36.44 -43.31 -30.00 . . 0 "[ . 1 . 2]" 47 PHI 1 61 ALA C 1 62 THR N 1 62 THR CA 1 62 THR C -95.00 -35.00 -64.92 -64.62 -67.21 . . 0 "[ . 1 . 2]" 48 PSI 1 62 THR N 1 62 THR CA 1 62 THR C 1 63 ALA N -69.00 -9.00 -43.61 -49.79 -37.96 . . 0 "[ . 1 . 2]" 49 PHI 1 62 THR C 1 63 ALA N 1 63 ALA CA 1 63 ALA C -104.00 -44.00 -75.64 -69.73 -73.34 . . 0 "[ . 1 . 2]" 50 PSI 1 63 ALA N 1 63 ALA CA 1 63 ALA C 1 64 LEU N -58.00 2.00 -46.16 -49.86 -41.75 . . 0 "[ . 1 . 2]" 51 PHI 1 71 GLY C 1 72 ALA N 1 72 ALA CA 1 72 ALA C -174.00 -114.00 -166.28 -165.47 -167.31 0.28 8 0 "[ . 1 . 2]" 52 PSI 1 72 ALA N 1 72 ALA CA 1 72 ALA C 1 73 VAL N 111.00 171.00 122.36 125.00 123.42 . . 0 "[ . 1 . 2]" 53 PHI 1 72 ALA C 1 73 VAL N 1 73 VAL CA 1 73 VAL C -162.00 -102.00 -117.55 -123.10 -111.98 . . 0 "[ . 1 . 2]" 54 PSI 1 73 VAL N 1 73 VAL CA 1 73 VAL C 1 74 ASN N 111.00 171.00 124.26 123.72 123.55 . . 0 "[ . 1 . 2]" 55 PHI 1 78 HIS C 1 79 GLN N 1 79 GLN CA 1 79 GLN C -91.00 -31.00 -42.70 -41.83 -42.76 . . 0 "[ . 1 . 2]" 56 PSI 1 79 GLN N 1 79 GLN CA 1 79 GLN C 1 80 SER N -64.00 -4.00 -34.79 -43.14 -21.75 . . 0 "[ . 1 . 2]" 57 PHI 1 79 GLN C 1 80 SER N 1 80 SER CA 1 80 SER C -97.00 -37.00 -60.90 -59.65 -61.91 . . 0 "[ . 1 . 2]" 58 PSI 1 80 SER N 1 80 SER CA 1 80 SER C 1 81 LEU N -67.00 -7.00 -48.45 -52.29 -41.55 . . 0 "[ . 1 . 2]" 59 PHI 1 80 SER C 1 81 LEU N 1 81 LEU CA 1 81 LEU C -97.00 -37.00 -57.79 -58.82 -61.01 . . 0 "[ . 1 . 2]" 60 PSI 1 81 LEU N 1 81 LEU CA 1 81 LEU C 1 82 GLY N -70.00 -10.00 -57.97 -69.12 -50.27 . . 0 "[ . 1 . 2]" 61 PHI 1 81 LEU C 1 82 GLY N 1 82 GLY CA 1 82 GLY C -96.00 -36.00 -53.14 -51.09 -52.57 . . 0 "[ . 1 . 2]" 62 PSI 1 82 GLY N 1 82 GLY CA 1 82 GLY C 1 83 GLY N -68.00 -8.00 -61.09 -61.82 -62.25 . . 0 "[ . 1 . 2]" 63 PHI 1 91 PRO C 1 92 THR N 1 92 THR CA 1 92 THR C -140.00 -80.00 -132.47 -136.23 -137.93 . . 0 "[ . 1 . 2]" 64 PSI 1 92 THR N 1 92 THR CA 1 92 THR C 1 93 ILE N 101.00 161.00 103.57 100.68 109.86 0.32 11 0 "[ . 1 . 2]" 65 PHI 1 92 THR C 1 93 ILE N 1 93 ILE CA 1 93 ILE C -139.00 -79.00 -91.12 -97.29 -87.82 . . 0 "[ . 1 . 2]" 66 PSI 1 93 ILE N 1 93 ILE CA 1 93 ILE C 1 94 LYS N 98.00 158.00 137.91 130.29 145.08 . . 0 "[ . 1 . 2]" 67 PHI 1 93 ILE C 1 94 LYS N 1 94 LYS CA 1 94 LYS C -152.00 -92.00 -131.16 -133.00 -133.84 . . 0 "[ . 1 . 2]" 68 PSI 1 94 LYS N 1 94 LYS CA 1 94 LYS C 1 95 ILE N 119.00 179.00 136.12 137.49 136.43 . . 0 "[ . 1 . 2]" 69 PHI 1 112 GLY C 1 113 GLU N 1 113 GLU CA 1 113 GLU C -97.00 -37.00 -74.45 -75.62 -76.36 . . 0 "[ . 1 . 2]" 70 PSI 1 113 GLU N 1 113 GLU CA 1 113 GLU C 1 114 ALA N -72.00 -12.00 -58.11 -59.96 -60.53 . . 0 "[ . 1 . 2]" 71 PHI 1 113 GLU C 1 114 ALA N 1 114 ALA CA 1 114 ALA C -94.00 -34.00 -53.22 -64.31 -46.86 . . 0 "[ . 1 . 2]" 72 PSI 1 114 ALA N 1 114 ALA CA 1 114 ALA C 1 115 ILE N -70.00 -10.00 -49.51 -54.89 -43.73 . . 0 "[ . 1 . 2]" 73 PHI 1 114 ALA C 1 115 ILE N 1 115 ILE CA 1 115 ILE C -96.00 -36.00 -50.81 -57.16 -46.13 . . 0 "[ . 1 . 2]" 74 PSI 1 115 ILE N 1 115 ILE CA 1 115 ILE C 1 116 VAL N -74.00 -14.00 -44.69 -48.12 -37.40 . . 0 "[ . 1 . 2]" 75 PHI 1 115 ILE C 1 116 VAL N 1 116 VAL CA 1 116 VAL C -96.00 -36.00 -56.20 -55.88 -56.78 . . 0 "[ . 1 . 2]" 76 PSI 1 116 VAL N 1 116 VAL CA 1 116 VAL C 1 117 ASP N -72.00 -12.00 -41.38 -42.95 -44.57 . . 0 "[ . 1 . 2]" 77 PHI 1 116 VAL C 1 117 ASP N 1 117 ASP CA 1 117 ASP C -90.00 -30.00 -72.48 -78.90 -67.24 . . 0 "[ . 1 . 2]" 78 PSI 1 117 ASP N 1 117 ASP CA 1 117 ASP C 1 118 ALA N -71.00 -11.00 -35.80 -48.10 -27.20 . . 0 "[ . 1 . 2]" 79 PHI 1 117 ASP C 1 118 ALA N 1 118 ALA CA 1 118 ALA C -94.00 -34.00 -66.32 -66.46 -67.22 . . 0 "[ . 1 . 2]" 80 PSI 1 118 ALA N 1 118 ALA CA 1 118 ALA C 1 119 ALA N -69.00 -9.00 -48.47 -48.48 -49.52 . . 0 "[ . 1 . 2]" 81 PHI 1 118 ALA C 1 119 ALA N 1 119 ALA CA 1 119 ALA C -93.00 -33.00 -57.21 -60.76 -53.05 . . 0 "[ . 1 . 2]" 82 PSI 1 119 ALA N 1 119 ALA CA 1 119 ALA C 1 120 LEU N -66.00 -6.00 -43.71 -48.20 -38.74 . . 0 "[ . 1 . 2]" 83 PHI 1 119 ALA C 1 120 LEU N 1 120 LEU CA 1 120 LEU C -95.00 -35.00 -63.99 -64.44 -64.47 . . 0 "[ . 1 . 2]" 84 PSI 1 120 LEU N 1 120 LEU CA 1 120 LEU C 1 121 SER N -68.00 -8.00 -56.52 -58.63 -59.44 . . 0 "[ . 1 . 2]" 85 PHI 1 120 LEU C 1 121 SER N 1 121 SER CA 1 121 SER C -97.00 -37.00 -44.41 -42.50 -42.89 . . 0 "[ . 1 . 2]" 86 PSI 1 121 SER N 1 121 SER CA 1 121 SER C 1 122 ALA N -65.00 -5.00 -43.24 -43.43 -44.23 . . 0 "[ . 1 . 2]" 87 PHI 1 121 SER C 1 122 ALA N 1 122 ALA CA 1 122 ALA C -96.00 -36.00 -73.21 -81.16 -65.34 . . 0 "[ . 1 . 2]" 88 PSI 1 122 ALA N 1 122 ALA CA 1 122 ALA C 1 123 LEU N -70.00 -10.00 -43.60 -49.18 -35.04 . . 0 "[ . 1 . 2]" 89 PHI 1 122 ALA C 1 123 LEU N 1 123 LEU CA 1 123 LEU C -99.00 -39.00 -47.33 -53.79 -40.04 . . 0 "[ . 1 . 2]" 90 PSI 1 123 LEU N 1 123 LEU CA 1 123 LEU C 1 124 ARG N -62.00 -2.00 -56.30 -55.02 -55.37 . . 0 "[ . 1 . 2]" stop_ save_
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