NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
531806 | 2lfg | 17752 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2lfg save_dihedral_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 105 _TA_constraint_stats_list.Viol_count 78 _TA_constraint_stats_list.Viol_total 1272.70 _TA_constraint_stats_list.Viol_max 3.14 _TA_constraint_stats_list.Viol_rms 0.20 _TA_constraint_stats_list.Viol_average_all_restraints 0.03 _TA_constraint_stats_list.Viol_average_violations_only 0.82 _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 3 ILE C 1 4 VAL N 1 4 VAL CA 1 4 VAL C -152.05 -56.05 -108.38 -154.04 -67.47 1.99 19 0 "[ . 1 . 2]" 2 . 1 4 VAL N 1 4 VAL CA 1 4 VAL C 1 5 GLN N 94.29 156.25 139.33 94.19 158.89 2.64 3 0 "[ . 1 . 2]" 3 . 1 4 VAL C 1 5 GLN N 1 5 GLN CA 1 5 GLN C -141.34 -60.74 -94.09 -134.13 -60.46 0.28 15 0 "[ . 1 . 2]" 4 . 1 5 GLN N 1 5 GLN CA 1 5 GLN C 1 6 PRO N 73.03 -166.97 110.12 72.74 156.23 0.29 16 0 "[ . 1 . 2]" 5 . 1 10 LEU C 1 11 GLU N 1 11 GLU CA 1 11 GLU C 20.00 100.00 55.46 50.20 60.61 . . 0 "[ . 1 . 2]" 6 . 1 11 GLU C 1 12 LEU N 1 12 LEU CA 1 12 LEU C -105.43 -44.79 -72.47 -80.29 -64.53 . . 0 "[ . 1 . 2]" 7 . 1 12 LEU N 1 12 LEU CA 1 12 LEU C 1 13 ALA N 94.83 156.31 98.48 93.62 112.94 1.21 17 0 "[ . 1 . 2]" 8 . 1 12 LEU C 1 13 ALA N 1 13 ALA CA 1 13 ALA C -138.90 -74.18 -98.69 -114.16 -89.29 . . 0 "[ . 1 . 2]" 9 . 1 13 ALA N 1 13 ALA CA 1 13 ALA C 1 14 VAL N 106.27 168.11 127.22 125.36 125.11 . . 0 "[ . 1 . 2]" 10 . 1 13 ALA C 1 14 VAL N 1 14 VAL CA 1 14 VAL C -167.23 -89.35 -116.89 -110.69 -112.27 . . 0 "[ . 1 . 2]" 11 . 1 14 VAL N 1 14 VAL CA 1 14 VAL C 1 15 GLU N 114.73 -177.79 119.86 113.56 129.82 1.17 11 0 "[ . 1 . 2]" 12 . 1 14 VAL C 1 15 GLU N 1 15 GLU CA 1 15 GLU C -167.04 -105.92 -129.51 -143.41 -111.94 . . 0 "[ . 1 . 2]" 13 . 1 15 GLU N 1 15 GLU CA 1 15 GLU C 1 16 VAL N 107.85 169.29 137.69 145.97 142.88 . . 0 "[ . 1 . 2]" 14 . 1 15 GLU C 1 16 VAL N 1 16 VAL CA 1 16 VAL C -131.86 -71.74 -91.57 -108.36 -74.48 . . 0 "[ . 1 . 2]" 15 . 1 16 VAL N 1 16 VAL CA 1 16 VAL C 1 17 LYS N 90.46 150.66 120.54 117.71 117.42 . . 0 "[ . 1 . 2]" 16 . 1 16 VAL C 1 17 LYS N 1 17 LYS CA 1 17 LYS C -155.76 -69.28 -105.60 -103.05 -106.68 . . 0 "[ . 1 . 2]" 17 . 1 17 LYS N 1 17 LYS CA 1 17 LYS C 1 18 GLN N 94.80 -176.08 122.36 129.72 128.09 . . 0 "[ . 1 . 2]" 18 . 1 24 PRO C 1 25 TYR N 1 25 TYR CA 1 25 TYR C 157.56 -97.44 -146.83 -161.58 -136.33 . . 0 "[ . 1 . 2]" 19 . 1 25 TYR N 1 25 TYR CA 1 25 TYR C 1 26 LEU N 119.02 -160.42 159.42 150.56 167.98 . . 0 "[ . 1 . 2]" 20 . 1 25 TYR C 1 26 LEU N 1 26 LEU CA 1 26 LEU C -155.74 -77.54 -91.98 -83.12 -87.65 . . 0 "[ . 1 . 2]" 21 . 1 26 LEU N 1 26 LEU CA 1 26 LEU C 1 27 TRP N 89.12 150.96 128.44 139.70 134.04 . . 0 "[ . 1 . 2]" 22 . 1 26 LEU C 1 27 TRP N 1 27 TRP CA 1 27 TRP C -142.24 -80.16 -106.92 -118.06 -100.32 . . 0 "[ . 1 . 2]" 23 . 1 27 TRP N 1 27 TRP CA 1 27 TRP C 1 28 ILE N 93.04 154.84 106.96 94.31 115.94 . . 0 "[ . 1 . 2]" 24 . 1 27 TRP C 1 28 ILE N 1 28 ILE CA 1 28 ILE C -144.14 -82.90 -99.39 -93.62 -94.87 . . 0 "[ . 1 . 2]" 25 . 1 28 ILE N 1 28 ILE CA 1 28 ILE C 1 29 LYS N 103.13 165.09 121.58 113.61 132.56 . . 0 "[ . 1 . 2]" 26 . 1 28 ILE C 1 29 LYS N 1 29 LYS CA 1 29 LYS C -161.76 -93.56 -131.70 -123.23 -127.84 . . 0 "[ . 1 . 2]" 27 . 1 29 LYS N 1 29 LYS CA 1 29 LYS C 1 30 TRP N 120.79 -178.61 133.62 119.54 156.72 1.25 20 0 "[ . 1 . 2]" 28 . 1 30 TRP C 1 31 SER N 1 31 SER CA 1 31 SER C -153.77 -69.29 -102.22 -89.09 -95.61 . . 0 "[ . 1 . 2]" 29 . 1 31 SER N 1 31 SER CA 1 31 SER C 1 32 PRO N 38.91 165.75 120.30 78.09 138.02 . . 0 "[ . 1 . 2]" 30 . 1 44 THR C 1 45 LEU N 1 45 LEU CA 1 45 LEU C -156.11 -80.27 -93.84 -128.50 -78.12 2.15 10 0 "[ . 1 . 2]" 31 . 1 45 LEU N 1 45 LEU CA 1 45 LEU C 1 46 LEU N 111.75 172.07 118.45 124.08 117.19 2.57 10 0 "[ . 1 . 2]" 32 . 1 45 LEU C 1 46 LEU N 1 46 LEU CA 1 46 LEU C -148.54 -88.46 -97.76 -106.80 -89.40 . . 0 "[ . 1 . 2]" 33 . 1 46 LEU N 1 46 LEU CA 1 46 LEU C 1 47 TYR N 122.63 -177.33 146.09 145.58 144.80 . . 0 "[ . 1 . 2]" 34 . 1 46 LEU C 1 47 TYR N 1 47 TYR CA 1 47 TYR C -166.01 -103.41 -115.28 -109.14 -113.61 1.31 15 0 "[ . 1 . 2]" 35 . 1 47 TYR N 1 47 TYR CA 1 47 TYR C 1 48 GLU N 115.77 176.13 144.16 147.56 146.00 . . 0 "[ . 1 . 2]" 36 . 1 47 TYR C 1 48 GLU N 1 48 GLU CA 1 48 GLU C -177.73 -116.81 -128.94 -154.07 -116.75 0.06 5 0 "[ . 1 . 2]" 37 . 1 48 GLU N 1 48 GLU CA 1 48 GLU C 1 49 ILE N 116.11 -167.61 136.35 129.82 141.93 . . 0 "[ . 1 . 2]" 38 . 1 48 GLU C 1 49 ILE N 1 49 ILE CA 1 49 ILE C -158.42 -96.62 -119.40 -132.65 -106.60 . . 0 "[ . 1 . 2]" 39 . 1 49 ILE N 1 49 ILE CA 1 49 ILE C 1 50 ARG N 115.63 175.95 126.96 119.72 150.15 . . 0 "[ . 1 . 2]" 40 . 1 49 ILE C 1 50 ARG N 1 50 ARG CA 1 50 ARG C -165.96 -104.44 -111.88 -109.01 -111.15 0.70 11 0 "[ . 1 . 2]" 41 . 1 50 ARG N 1 50 ARG CA 1 50 ARG C 1 51 LEU N 120.60 -178.96 126.09 119.81 154.71 0.79 16 0 "[ . 1 . 2]" 42 . 1 50 ARG C 1 51 LEU N 1 51 LEU CA 1 51 LEU C -174.82 -113.62 -146.60 -144.58 -145.25 . . 0 "[ . 1 . 2]" 43 . 1 51 LEU N 1 51 LEU CA 1 51 LEU C 1 52 LYS N 121.80 -175.44 160.59 155.41 166.00 . . 0 "[ . 1 . 2]" 44 . 1 53 PRO C 1 54 GLU N 1 54 GLU CA 1 54 GLU C -90.03 -28.59 -63.90 -59.47 -61.78 . . 0 "[ . 1 . 2]" 45 . 1 54 GLU N 1 54 GLU CA 1 54 GLU C 1 55 LYS N -62.43 -1.07 -25.14 -41.15 -43.37 . . 0 "[ . 1 . 2]" 46 . 1 54 GLU C 1 55 LYS N 1 55 LYS CA 1 55 LYS C -111.21 -49.49 -92.59 -85.25 -86.04 0.09 11 0 "[ . 1 . 2]" 47 . 1 55 LYS N 1 55 LYS CA 1 55 LYS C 1 56 ALA N -34.85 26.27 7.40 -13.66 18.78 . . 0 "[ . 1 . 2]" 48 . 1 57 ALA C 1 58 GLU N 1 58 GLU CA 1 58 GLU C 175.66 -58.66 -105.15 -109.71 -115.32 . . 0 "[ . 1 . 2]" 49 . 1 58 GLU N 1 58 GLU CA 1 58 GLU C 1 59 TRP N 128.80 -170.40 151.79 139.02 162.92 . . 0 "[ . 1 . 2]" 50 . 1 58 GLU C 1 59 TRP N 1 59 TRP CA 1 59 TRP C -156.92 -55.36 -91.45 -90.70 -90.92 . . 0 "[ . 1 . 2]" 51 . 1 59 TRP N 1 59 TRP CA 1 59 TRP C 1 60 GLU N 99.42 165.78 143.60 142.85 141.58 . . 0 "[ . 1 . 2]" 52 . 1 59 TRP C 1 60 GLU N 1 60 GLU CA 1 60 GLU C -175.27 -53.43 -102.85 -116.08 -91.88 . . 0 "[ . 1 . 2]" 53 . 1 60 GLU N 1 60 GLU CA 1 60 GLU C 1 61 ILE N 90.22 177.82 116.82 114.14 111.82 . . 0 "[ . 1 . 2]" 54 . 1 60 GLU C 1 61 ILE N 1 61 ILE CA 1 61 ILE C -141.73 -74.29 -95.35 -111.38 -87.17 . . 0 "[ . 1 . 2]" 55 . 1 61 ILE N 1 61 ILE CA 1 61 ILE C 1 62 HIS N 100.67 160.91 122.25 109.41 133.40 . . 0 "[ . 1 . 2]" 56 . 1 61 ILE C 1 62 HIS N 1 62 HIS CA 1 62 HIS C -153.19 -91.99 -121.74 -106.79 -113.56 . . 0 "[ . 1 . 2]" 57 . 1 62 HIS N 1 62 HIS CA 1 62 HIS C 1 63 PHE N 104.05 164.21 126.80 137.98 133.64 . . 0 "[ . 1 . 2]" 58 . 1 62 HIS C 1 63 PHE N 1 63 PHE CA 1 63 PHE C -124.65 -63.37 -92.15 -122.60 -75.24 . . 0 "[ . 1 . 2]" 59 . 1 63 PHE N 1 63 PHE CA 1 63 PHE C 1 64 ALA N 88.57 149.77 127.27 123.23 119.86 . . 0 "[ . 1 . 2]" 60 . 1 68 THR C 1 69 GLU N 1 69 GLU CA 1 69 GLU C -173.81 -74.37 -152.16 -158.86 -140.08 . . 0 "[ . 1 . 2]" 61 . 1 69 GLU N 1 69 GLU CA 1 69 GLU C 1 70 PHE N 110.53 -179.27 139.64 109.94 156.44 0.59 11 0 "[ . 1 . 2]" 62 . 1 69 GLU C 1 70 PHE N 1 70 PHE CA 1 70 PHE C -165.26 -94.30 -134.26 -131.88 -133.87 . . 0 "[ . 1 . 2]" 63 . 1 70 PHE N 1 70 PHE CA 1 70 PHE C 1 71 LYS N 107.42 167.54 149.40 142.10 154.03 . . 0 "[ . 1 . 2]" 64 . 1 70 PHE C 1 71 LYS N 1 71 LYS CA 1 71 LYS C -150.92 -90.72 -118.56 -120.53 -121.83 . . 0 "[ . 1 . 2]" 65 . 1 71 LYS N 1 71 LYS CA 1 71 LYS C 1 72 ILE N 106.31 167.23 135.77 140.84 137.67 . . 0 "[ . 1 . 2]" 66 . 1 71 LYS C 1 72 ILE N 1 72 ILE CA 1 72 ILE C -177.12 -65.20 -111.79 -127.18 -93.39 . . 0 "[ . 1 . 2]" 67 . 1 72 ILE N 1 72 ILE CA 1 72 ILE C 1 73 LEU N 93.86 173.22 130.81 120.83 140.82 . . 0 "[ . 1 . 2]" 68 . 1 74 SER C 1 75 LEU N 1 75 LEU CA 1 75 LEU C -170.52 -60.84 -120.50 -133.04 -106.01 . . 0 "[ . 1 . 2]" 69 . 1 75 LEU N 1 75 LEU CA 1 75 LEU C 1 76 HIS N 96.27 179.99 144.64 131.23 172.19 . . 0 "[ . 1 . 2]" 70 . 1 75 LEU C 1 76 HIS N 1 76 HIS CA 1 76 HIS C -172.74 -62.90 -110.25 -103.74 -105.25 . . 0 "[ . 1 . 2]" 71 . 1 76 HIS N 1 76 HIS CA 1 76 HIS C 1 77 PRO N 64.38 -173.78 125.74 122.11 119.09 . . 0 "[ . 1 . 2]" 72 . 1 78 GLY C 1 79 GLN N 1 79 GLN CA 1 79 GLN C -171.98 -42.50 -126.32 -141.29 -146.98 . . 0 "[ . 1 . 2]" 73 . 1 79 GLN N 1 79 GLN CA 1 79 GLN C 1 80 LYS N 97.68 -158.88 147.71 138.23 159.30 . . 0 "[ . 1 . 2]" 74 . 1 79 GLN C 1 80 LYS N 1 80 LYS CA 1 80 LYS C -141.22 -71.38 -91.11 -106.88 -80.82 . . 0 "[ . 1 . 2]" 75 . 1 80 LYS N 1 80 LYS CA 1 80 LYS C 1 81 TYR N 91.18 151.22 131.38 136.72 135.13 . . 0 "[ . 1 . 2]" 76 . 1 81 TYR C 1 82 LEU N 1 82 LEU CA 1 82 LEU C -173.93 -79.49 -103.50 -105.12 -106.90 . . 0 "[ . 1 . 2]" 77 . 1 82 LEU N 1 82 LEU CA 1 82 LEU C 1 83 VAL N 112.35 174.31 129.37 121.94 146.89 . . 0 "[ . 1 . 2]" 78 . 1 82 LEU C 1 83 VAL N 1 83 VAL CA 1 83 VAL C -172.34 -88.22 -126.54 -135.62 -115.02 . . 0 "[ . 1 . 2]" 79 . 1 83 VAL N 1 83 VAL CA 1 83 VAL C 1 84 GLN N 117.63 177.71 143.23 147.23 142.99 . . 0 "[ . 1 . 2]" 80 . 1 83 VAL C 1 84 GLN N 1 84 GLN CA 1 84 GLN C -165.86 -105.10 -144.28 -143.46 -143.72 0.77 11 0 "[ . 1 . 2]" 81 . 1 84 GLN N 1 84 GLN CA 1 84 GLN C 1 85 VAL N 117.23 178.59 145.12 146.27 144.33 . . 0 "[ . 1 . 2]" 82 . 1 84 GLN C 1 85 VAL N 1 85 VAL CA 1 85 VAL C -168.69 -108.69 -132.13 -125.65 -129.45 . . 0 "[ . 1 . 2]" 83 . 1 85 VAL N 1 85 VAL CA 1 85 VAL C 1 86 ARG N 116.62 176.62 142.21 139.91 139.42 . . 0 "[ . 1 . 2]" 84 . 1 85 VAL C 1 86 ARG N 1 86 ARG CA 1 86 ARG C -166.01 -105.49 -143.31 -133.34 -136.49 . . 0 "[ . 1 . 2]" 85 . 1 86 ARG N 1 86 ARG CA 1 86 ARG C 1 87 CYS N 121.74 -176.78 151.95 155.73 150.99 . . 0 "[ . 1 . 2]" 86 . 1 86 ARG C 1 87 CYS N 1 87 CYS CA 1 87 CYS C -165.45 -105.09 -126.08 -160.78 -103.67 1.42 14 0 "[ . 1 . 2]" 87 . 1 87 CYS N 1 87 CYS CA 1 87 CYS C 1 88 LYS N 125.14 -173.10 165.01 125.72 -172.66 0.44 6 0 "[ . 1 . 2]" 88 . 1 87 CYS C 1 88 LYS N 1 88 LYS CA 1 88 LYS C -162.95 -102.31 -134.89 -121.39 -124.72 1.12 15 0 "[ . 1 . 2]" 89 . 1 88 LYS N 1 88 LYS CA 1 88 LYS C 1 89 PRO N 84.96 -176.44 101.96 83.85 138.82 1.11 3 0 "[ . 1 . 2]" 90 . 1 89 PRO C 1 90 ASP N 1 90 ASP CA 1 90 ASP C -93.18 -24.06 -72.14 -91.24 -47.33 . . 0 "[ . 1 . 2]" 91 . 1 90 ASP N 1 90 ASP CA 1 90 ASP C 1 91 HIS N -64.18 15.34 -27.84 -39.61 -46.54 . . 0 "[ . 1 . 2]" 92 . 1 90 ASP C 1 91 HIS N 1 91 HIS CA 1 91 HIS C -117.93 -56.93 -85.00 -94.41 -96.60 . . 0 "[ . 1 . 2]" 93 . 1 91 HIS N 1 91 HIS CA 1 91 HIS C 1 92 GLY N -38.62 23.06 -4.51 -40.01 24.31 1.39 16 0 "[ . 1 . 2]" 94 . 1 99 PRO C 1 100 ALA N 1 100 ALA CA 1 100 ALA C -151.79 -50.67 -92.03 -154.93 -69.52 3.14 16 0 "[ . 1 . 2]" 95 . 1 100 ALA N 1 100 ALA CA 1 100 ALA C 1 101 THR N 69.85 174.81 113.31 114.17 107.10 . . 0 "[ . 1 . 2]" 96 . 1 100 ALA C 1 101 THR N 1 101 THR CA 1 101 THR C -151.93 -90.53 -104.74 -133.48 -91.03 . . 0 "[ . 1 . 2]" 97 . 1 101 THR N 1 101 THR CA 1 101 THR C 1 102 PHE N 97.90 157.90 138.57 134.57 132.34 . . 0 "[ . 1 . 2]" 98 . 1 101 THR C 1 102 PHE N 1 102 PHE CA 1 102 PHE C -151.89 -85.41 -103.67 -115.61 -94.33 . . 0 "[ . 1 . 2]" 99 . 1 102 PHE N 1 102 PHE CA 1 102 PHE C 1 103 ILE N 106.21 -179.07 128.74 124.15 120.41 . . 0 "[ . 1 . 2]" 100 . 1 102 PHE C 1 103 ILE N 1 103 ILE CA 1 103 ILE C -172.43 -111.31 -130.82 -125.71 -126.49 . . 0 "[ . 1 . 2]" 101 . 1 103 ILE N 1 103 ILE CA 1 103 ILE C 1 104 GLN N 107.09 167.93 136.34 133.56 131.84 . . 0 "[ . 1 . 2]" 102 . 1 103 ILE C 1 104 GLN N 1 104 GLN CA 1 104 GLN C -144.50 -66.10 -100.56 -106.78 -91.81 . . 0 "[ . 1 . 2]" 103 . 1 104 GLN N 1 104 GLN CA 1 104 GLN C 1 105 ILE N 92.41 153.41 127.91 113.38 147.05 . . 0 "[ . 1 . 2]" 104 . 1 104 GLN C 1 105 ILE N 1 105 ILE CA 1 105 ILE C -141.05 -64.05 -88.00 -100.89 -74.27 . . 0 "[ . 1 . 2]" 105 . 1 105 ILE N 1 105 ILE CA 1 105 ILE C 1 106 PRO N 78.98 162.46 120.60 119.88 118.16 . . 0 "[ . 1 . 2]" stop_ save_
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