NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
438721 | 2k5d | 15829 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2k5d save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 100 _TA_constraint_stats_list.Viol_count 236 _TA_constraint_stats_list.Viol_total 5243.30 _TA_constraint_stats_list.Viol_max 4.04 _TA_constraint_stats_list.Viol_rms 0.47 _TA_constraint_stats_list.Viol_average_all_restraints 0.13 _TA_constraint_stats_list.Viol_average_violations_only 1.11 _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 17 GLY C 1 18 GLU N 1 18 GLU CA 1 18 GLU C -103.54 -43.54 -79.04 -95.30 -101.40 0.81 10 0 "[ . 1 . 2]" 2 . 1 18 GLU N 1 18 GLU CA 1 18 GLU C 1 19 LEU N 109.48 169.48 116.73 120.89 114.05 2.97 1 0 "[ . 1 . 2]" 3 . 1 18 GLU C 1 19 LEU N 1 19 LEU CA 1 19 LEU C -133.86 -73.86 -91.63 -90.77 -92.98 0.14 12 0 "[ . 1 . 2]" 4 . 1 19 LEU N 1 19 LEU CA 1 19 LEU C 1 20 LYS N 109.77 169.77 134.28 147.69 135.62 1.17 11 0 "[ . 1 . 2]" 5 . 1 19 LEU C 1 20 LYS N 1 20 LYS CA 1 20 LYS C -162.69 -102.69 -118.81 -118.62 -123.23 1.06 9 0 "[ . 1 . 2]" 6 . 1 20 LYS N 1 20 LYS CA 1 20 LYS C 1 21 PHE N 105.89 165.89 125.70 105.64 140.82 0.25 12 0 "[ . 1 . 2]" 7 . 1 20 LYS C 1 21 PHE N 1 21 PHE CA 1 21 PHE C -111.49 -51.49 -67.73 -78.82 -58.60 . . 0 "[ . 1 . 2]" 8 . 1 21 PHE N 1 21 PHE CA 1 21 PHE C 1 22 SER N 101.11 161.11 130.81 102.04 157.46 . . 0 "[ . 1 . 2]" 9 . 1 23 ALA C 1 24 LEU N 1 24 LEU CA 1 24 LEU C -105.82 -45.82 -90.01 -94.94 -101.94 0.07 17 0 "[ . 1 . 2]" 10 . 1 24 LEU N 1 24 LEU CA 1 24 LEU C 1 25 ARG N 100.08 160.08 116.69 111.80 107.46 . . 0 "[ . 1 . 2]" 11 . 1 25 ARG C 1 26 ARG N 1 26 ARG CA 1 26 ARG C -176.46 -116.46 -170.09 -168.55 -169.14 0.55 14 0 "[ . 1 . 2]" 12 . 1 26 ARG N 1 26 ARG CA 1 26 ARG C 1 27 GLU N 124.83 -175.17 139.45 130.51 147.58 . . 0 "[ . 1 . 2]" 13 . 1 26 ARG C 1 27 GLU N 1 27 GLU CA 1 27 GLU C -136.62 -76.62 -101.16 -96.80 -97.90 . . 0 "[ . 1 . 2]" 14 . 1 27 GLU N 1 27 GLU CA 1 27 GLU C 1 28 VAL N 99.19 159.19 102.16 99.37 98.98 1.05 1 0 "[ . 1 . 2]" 15 . 1 31 GLN C 1 32 ASN N 1 32 ASN CA 1 32 ASN C -113.04 -53.04 -71.82 -93.55 -55.76 . . 0 "[ . 1 . 2]" 16 . 1 32 ASN N 1 32 ASN CA 1 32 ASN C 1 33 GLU N 116.62 176.62 158.01 166.94 164.72 . . 0 "[ . 1 . 2]" 17 . 1 32 ASN C 1 33 GLU N 1 33 GLU CA 1 33 GLU C -90.38 -30.38 -60.11 -75.39 -52.95 . . 0 "[ . 1 . 2]" 18 . 1 33 GLU N 1 33 GLU CA 1 33 GLU C 1 34 ASP N -56.18 3.82 -26.28 -25.84 -32.07 . . 0 "[ . 1 . 2]" 19 . 1 42 LYS C 1 43 GLU N 1 43 GLU CA 1 43 GLU C 171.45 -128.55 -151.69 -137.64 -139.42 . . 0 "[ . 1 . 2]" 20 . 1 43 GLU N 1 43 GLU CA 1 43 GLU C 1 44 ARG N 125.36 -174.64 161.90 139.97 171.47 . . 0 "[ . 1 . 2]" 21 . 1 43 GLU C 1 44 ARG N 1 44 ARG CA 1 44 ARG C -167.84 -107.84 -119.93 -110.20 -114.30 0.31 9 0 "[ . 1 . 2]" 22 . 1 44 ARG N 1 44 ARG CA 1 44 ARG C 1 45 THR N 111.67 171.67 119.79 110.65 137.66 1.02 11 0 "[ . 1 . 2]" 23 . 1 44 ARG C 1 45 THR N 1 45 THR CA 1 45 THR C -134.26 -74.26 -98.70 -113.57 -91.48 . . 0 "[ . 1 . 2]" 24 . 1 45 THR N 1 45 THR CA 1 45 THR C 1 46 TYR N 98.96 158.96 126.84 123.52 122.23 . . 0 "[ . 1 . 2]" 25 . 1 45 THR C 1 46 TYR N 1 46 TYR CA 1 46 TYR C -146.66 -86.66 -112.31 -125.08 -101.04 . . 0 "[ . 1 . 2]" 26 . 1 46 TYR N 1 46 TYR CA 1 46 TYR C 1 47 ASP N 111.44 171.44 155.89 160.26 158.08 . . 0 "[ . 1 . 2]" 27 . 1 46 TYR C 1 47 ASP N 1 47 ASP CA 1 47 ASP C -128.45 -68.45 -97.29 -112.38 -75.12 . . 0 "[ . 1 . 2]" 28 . 1 47 ASP N 1 47 ASP CA 1 47 ASP C 1 48 LEU N 107.83 167.83 114.15 125.61 124.10 1.06 18 0 "[ . 1 . 2]" 29 . 1 47 ASP C 1 48 LEU N 1 48 LEU CA 1 48 LEU C -168.81 -108.81 -117.49 -123.55 -123.66 . . 0 "[ . 1 . 2]" 30 . 1 48 LEU N 1 48 LEU CA 1 48 LEU C 1 49 LYS N 121.64 -178.36 133.41 120.72 160.56 0.92 12 0 "[ . 1 . 2]" 31 . 1 48 LEU C 1 49 LYS N 1 49 LYS CA 1 49 LYS C -133.59 -73.59 -96.01 -87.29 -92.70 . . 0 "[ . 1 . 2]" 32 . 1 49 LYS N 1 49 LYS CA 1 49 LYS C 1 50 SER N 105.11 165.11 135.21 144.39 141.64 . . 0 "[ . 1 . 2]" 33 . 1 49 LYS C 1 50 SER N 1 50 SER CA 1 50 SER C -130.24 -70.24 -103.16 -95.15 -100.91 0.70 1 0 "[ . 1 . 2]" 34 . 1 50 SER N 1 50 SER CA 1 50 SER C 1 51 LYS N 105.78 165.78 132.19 165.90 158.68 1.01 2 0 "[ . 1 . 2]" 35 . 1 52 GLY C 1 53 GLN N 1 53 GLN CA 1 53 GLN C -124.45 -64.45 -85.00 -91.35 -92.67 0.25 20 0 "[ . 1 . 2]" 36 . 1 53 GLN N 1 53 GLN CA 1 53 GLN C 1 54 GLY N -31.85 28.15 -16.27 -0.75 -1.39 0.58 5 0 "[ . 1 . 2]" 37 . 1 53 GLN C 1 54 GLY N 1 54 GLY CA 1 54 GLY C 44.99 104.99 75.25 50.76 105.45 0.46 19 0 "[ . 1 . 2]" 38 . 1 54 GLY N 1 54 GLY CA 1 54 GLY C 1 55 ARG N -7.82 52.18 26.08 35.85 34.99 1.40 18 0 "[ . 1 . 2]" 39 . 1 54 GLY C 1 55 ARG N 1 55 ARG CA 1 55 ARG C -139.76 -79.76 -117.46 -140.82 -78.70 1.06 2 0 "[ . 1 . 2]" 40 . 1 55 ARG N 1 55 ARG CA 1 55 ARG C 1 56 MET N 119.64 179.64 156.00 135.55 129.11 0.64 11 0 "[ . 1 . 2]" 41 . 1 56 MET C 1 57 ILE N 1 57 ILE CA 1 57 ILE C -155.65 -95.65 -117.29 -142.03 -94.71 0.94 13 0 "[ . 1 . 2]" 42 . 1 57 ILE N 1 57 ILE CA 1 57 ILE C 1 58 GLN N 114.89 174.89 137.61 118.11 150.88 . . 0 "[ . 1 . 2]" 43 . 1 57 ILE C 1 58 GLN N 1 58 GLN CA 1 58 GLN C -148.19 -88.19 -95.53 -107.01 -87.05 1.14 9 0 "[ . 1 . 2]" 44 . 1 58 GLN N 1 58 GLN CA 1 58 GLN C 1 59 VAL N 106.28 166.28 106.03 105.35 105.05 2.00 9 0 "[ . 1 . 2]" 45 . 1 58 GLN C 1 59 VAL N 1 59 VAL CA 1 59 VAL C -154.80 -94.80 -98.73 -95.01 -96.59 0.41 7 0 "[ . 1 . 2]" 46 . 1 59 VAL N 1 59 VAL CA 1 59 VAL C 1 60 SER N 98.04 158.04 123.79 122.53 121.11 . . 0 "[ . 1 . 2]" 47 . 1 59 VAL C 1 60 SER N 1 60 SER CA 1 60 SER C -149.38 -89.38 -114.12 -127.70 -103.91 . . 0 "[ . 1 . 2]" 48 . 1 60 SER N 1 60 SER CA 1 60 SER C 1 61 ILE N 105.77 165.77 129.57 127.78 123.93 . . 0 "[ . 1 . 2]" 49 . 1 60 SER C 1 61 ILE N 1 61 ILE CA 1 61 ILE C -151.33 -91.33 -119.74 -134.42 -103.60 . . 0 "[ . 1 . 2]" 50 . 1 61 ILE N 1 61 ILE CA 1 61 ILE C 1 62 PRO N 107.28 167.28 148.95 153.92 152.36 . . 0 "[ . 1 . 2]" 51 . 1 75 ARG C 1 76 VAL N 1 76 VAL CA 1 76 VAL C -168.25 -108.25 -126.19 -134.61 -117.41 . . 0 "[ . 1 . 2]" 52 . 1 76 VAL N 1 76 VAL CA 1 76 VAL C 1 77 GLU N 141.06 -158.94 151.69 140.03 176.93 1.03 13 0 "[ . 1 . 2]" 53 . 1 76 VAL C 1 77 GLU N 1 77 GLU CA 1 77 GLU C -163.76 -103.76 -133.46 -133.16 -135.85 . . 0 "[ . 1 . 2]" 54 . 1 77 GLU N 1 77 GLU CA 1 77 GLU C 1 78 LEU N 119.29 179.29 158.64 149.59 147.23 0.29 4 0 "[ . 1 . 2]" 55 . 1 81 PRO N 1 81 PRO CA 1 81 PRO C 1 82 ILE N 129.11 169.11 140.47 140.40 137.70 0.59 17 0 "[ . 1 . 2]" 56 . 1 81 PRO C 1 82 ILE N 1 82 ILE CA 1 82 ILE C -152.35 -92.35 -135.96 -145.46 -120.59 . . 0 "[ . 1 . 2]" 57 . 1 82 ILE N 1 82 ILE CA 1 82 ILE C 1 83 ALA N 100.65 160.65 137.31 139.69 134.72 0.36 19 0 "[ . 1 . 2]" 58 . 1 82 ILE C 1 83 ALA N 1 83 ALA CA 1 83 ALA C -125.57 -65.57 -80.79 -102.85 -70.35 . . 0 "[ . 1 . 2]" 59 . 1 83 ALA N 1 83 ALA CA 1 83 ALA C 1 84 ASP N 99.71 159.71 118.57 99.69 142.42 0.02 11 0 "[ . 1 . 2]" 60 . 1 98 TRP C 1 99 TYR N 1 99 TYR CA 1 99 TYR C -139.89 -79.89 -106.72 -105.16 -106.57 . . 0 "[ . 1 . 2]" 61 . 1 99 TYR N 1 99 TYR CA 1 99 TYR C 1 100 ILE N 100.35 160.35 132.83 112.81 154.22 . . 0 "[ . 1 . 2]" 62 . 1 99 TYR C 1 100 ILE N 1 100 ILE CA 1 100 ILE C -144.94 -84.94 -115.79 -105.73 -111.07 . . 0 "[ . 1 . 2]" 63 . 1 100 ILE N 1 100 ILE CA 1 100 ILE C 1 101 LYS N 105.01 165.01 115.16 104.34 165.46 0.67 10 0 "[ . 1 . 2]" 64 . 1 101 LYS C 1 102 ALA N 1 102 ALA CA 1 102 ALA C -160.21 -100.21 -130.09 -154.34 -114.09 . . 0 "[ . 1 . 2]" 65 . 1 102 ALA N 1 102 ALA CA 1 102 ALA C 1 103 ASP N 120.99 -179.01 158.97 171.86 167.39 . . 0 "[ . 1 . 2]" 66 . 1 105 ILE C 1 106 VAL N 1 106 VAL CA 1 106 VAL C -153.24 -93.24 -124.47 -130.99 -113.16 . . 0 "[ . 1 . 2]" 67 . 1 106 VAL N 1 106 VAL CA 1 106 VAL C 1 107 LEU N 120.25 -179.75 175.46 164.69 -179.13 0.62 4 0 "[ . 1 . 2]" 68 . 1 21 PHE C 1 22 SER N 1 22 SER CA 1 22 SER C -133.68 -73.68 -111.41 -116.75 -121.30 0.46 3 0 "[ . 1 . 2]" 69 . 1 22 SER N 1 22 SER CA 1 22 SER C 1 23 ALA N -62.35 -2.35 -63.58 -66.39 -60.09 4.04 10 0 "[ . 1 . 2]" 70 . 1 22 SER C 1 23 ALA N 1 23 ALA CA 1 23 ALA C -157.99 -97.99 -159.01 -158.92 -159.16 3.92 10 0 "[ . 1 . 2]" 71 . 1 23 ALA N 1 23 ALA CA 1 23 ALA C 1 24 LEU N 125.89 -174.11 177.11 163.17 -173.60 0.51 16 0 "[ . 1 . 2]" 72 . 1 41 ILE C 1 42 LYS N 1 42 LYS CA 1 42 LYS C -132.65 -72.65 -90.73 -98.31 -102.73 . . 0 "[ . 1 . 2]" 73 . 1 42 LYS N 1 42 LYS CA 1 42 LYS C 1 43 GLU N -57.33 2.67 -57.49 -57.79 -58.17 3.73 20 0 "[ . 1 . 2]" 74 . 1 24 LEU N 1 24 LEU CA 1 24 LEU CB 1 24 LEU CG 160.00 -160.00 178.04 169.79 -177.55 . . 0 "[ . 1 . 2]" 75 . 1 24 LEU CA 1 24 LEU CB 1 24 LEU CG 1 24 LEU CD1 40.00 80.00 62.70 58.10 66.43 . . 0 "[ . 1 . 2]" 76 . 1 25 ARG N 1 25 ARG CA 1 25 ARG CB 1 25 ARG CG 160.00 -160.00 -179.73 170.19 -166.19 . . 0 "[ . 1 . 2]" 77 . 1 25 ARG CA 1 25 ARG CB 1 25 ARG CG 1 25 ARG CD 40.00 80.00 62.19 58.79 52.99 . . 0 "[ . 1 . 2]" 78 . 1 26 ARG N 1 26 ARG CA 1 26 ARG CB 1 26 ARG CG 160.00 -160.00 173.62 178.39 177.42 0.39 18 0 "[ . 1 . 2]" 79 . 1 26 ARG CA 1 26 ARG CB 1 26 ARG CG 1 26 ARG CD 160.00 -160.00 178.61 171.11 -168.76 . . 0 "[ . 1 . 2]" 80 . 1 27 GLU N 1 27 GLU CA 1 27 GLU CB 1 27 GLU CG -80.00 -40.00 -56.10 -54.68 -55.35 . . 0 "[ . 1 . 2]" 81 . 1 27 GLU CA 1 27 GLU CB 1 27 GLU CG 1 27 GLU CD 160.00 -160.00 179.20 179.27 178.55 . . 0 "[ . 1 . 2]" 82 . 1 47 ASP N 1 47 ASP CA 1 47 ASP CB 1 47 ASP CG -80.00 -40.00 -68.79 -82.77 -61.36 2.77 6 0 "[ . 1 . 2]" 83 . 1 47 ASP CA 1 47 ASP CB 1 47 ASP CG 1 47 ASP OD1 -50.00 -10.00 -49.69 -52.03 -52.35 3.25 6 0 "[ . 1 . 2]" 84 . 1 82 ILE N 1 82 ILE CA 1 82 ILE CB 1 82 ILE CG1 40.00 80.00 59.18 58.82 58.00 . . 0 "[ . 1 . 2]" 85 . 1 82 ILE CA 1 82 ILE CB 1 82 ILE CG1 1 82 ILE CD1 160.00 -160.00 175.55 177.82 177.81 . . 0 "[ . 1 . 2]" 86 . 1 99 TYR N 1 99 TYR CA 1 99 TYR CB 1 99 TYR CG -80.00 -40.00 -66.00 -74.21 -47.17 . . 0 "[ . 1 . 2]" 87 . 1 99 TYR CA 1 99 TYR CB 1 99 TYR CG 1 99 TYR CD1 40.00 80.00 77.04 66.75 81.73 1.73 10 0 "[ . 1 . 2]" 88 . 1 100 ILE N 1 100 ILE CA 1 100 ILE CB 1 100 ILE CG1 -80.00 -40.00 -54.31 -58.30 -47.89 . . 0 "[ . 1 . 2]" 89 . 1 100 ILE CA 1 100 ILE CB 1 100 ILE CG1 1 100 ILE CD1 160.00 -160.00 178.92 178.58 177.81 . . 0 "[ . 1 . 2]" 90 . 1 101 LYS N 1 101 LYS CA 1 101 LYS CB 1 101 LYS CG -80.00 -40.00 -60.69 -71.31 -39.93 0.07 19 0 "[ . 1 . 2]" 91 . 1 101 LYS CA 1 101 LYS CB 1 101 LYS CG 1 101 LYS CD 160.00 -160.00 176.37 174.69 171.96 0.71 9 0 "[ . 1 . 2]" 92 . 1 104 ASP N 1 104 ASP CA 1 104 ASP CB 1 104 ASP CG 160.00 -160.00 -177.84 -170.24 -174.86 . . 0 "[ . 1 . 2]" 93 . 1 104 ASP CA 1 104 ASP CB 1 104 ASP CG 1 104 ASP OD1 10.00 50.00 40.13 22.36 50.62 0.62 10 0 "[ . 1 . 2]" 94 . 1 103 ASP N 1 103 ASP CA 1 103 ASP CB 1 103 ASP CG 160.00 -160.00 -176.19 -173.27 -175.78 . . 0 "[ . 1 . 2]" 95 . 1 103 ASP CA 1 103 ASP CB 1 103 ASP CG 1 103 ASP OD1 10.00 50.00 51.04 51.86 51.59 2.68 20 0 "[ . 1 . 2]" 96 . 1 57 ILE N 1 57 ILE CA 1 57 ILE CB 1 57 ILE CG1 40.00 80.00 59.26 54.63 64.02 . . 0 "[ . 1 . 2]" 97 . 1 57 ILE CA 1 57 ILE CB 1 57 ILE CG1 1 57 ILE CD1 160.00 -160.00 179.23 179.48 179.23 . . 0 "[ . 1 . 2]" 98 . 1 105 ILE N 1 105 ILE CA 1 105 ILE CB 1 105 ILE CG1 -80.00 -40.00 -53.43 -56.75 -61.51 . . 0 "[ . 1 . 2]" 99 . 1 105 ILE CA 1 105 ILE CB 1 105 ILE CG1 1 105 ILE CD1 160.00 -160.00 179.37 179.04 178.64 . . 0 "[ . 1 . 2]" 100 . 1 80 ASN C 1 81 PRO N 1 81 PRO CA 1 81 PRO C -80.00 -40.00 -81.91 -82.01 -82.32 3.27 3 0 "[ . 1 . 2]" stop_ save_
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