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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
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602377 |
2n7r ![]() ![]() |
25818 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2n7r save_dihedral_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 215 _TA_constraint_stats_list.Viol_total 4710.51 _TA_constraint_stats_list.Viol_max 5.52 _TA_constraint_stats_list.Viol_rms 0.46 _TA_constraint_stats_list.Viol_average_all_restraints 0.12 _TA_constraint_stats_list.Viol_average_violations_only 1.10 _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 10 SER C 1 11 LYS N 1 11 LYS CA 1 11 LYS C -75.20 -49.10 -61.28 -71.10 -52.58 . . 0 "[ . 1 . 2]" 2 . 1 11 LYS N 1 11 LYS CA 1 11 LYS C 1 12 GLU N -48.00 -28.00 -40.33 -47.46 -47.88 . . 0 "[ . 1 . 2]" 3 . 1 11 LYS C 1 12 GLU N 1 12 GLU CA 1 12 GLU C -73.00 -53.00 -61.65 -71.13 -52.72 0.28 6 0 "[ . 1 . 2]" 4 . 1 12 GLU N 1 12 GLU CA 1 12 GLU C 1 13 LEU N -60.10 -20.70 -48.34 -56.27 -40.72 . . 0 "[ . 1 . 2]" 5 . 1 12 GLU C 1 13 LEU N 1 13 LEU CA 1 13 LEU C -77.00 -57.00 -62.09 -63.38 -64.31 . . 0 "[ . 1 . 2]" 6 . 1 13 LEU N 1 13 LEU CA 1 13 LEU C 1 14 GLU N -50.40 -29.20 -40.17 -47.81 -32.02 . . 0 "[ . 1 . 2]" 7 . 1 13 LEU C 1 14 GLU N 1 14 GLU CA 1 14 GLU C -74.40 -54.40 -61.74 -71.37 -53.96 0.44 19 0 "[ . 1 . 2]" 8 . 1 14 GLU N 1 14 GLU CA 1 14 GLU C 1 15 LEU N -52.90 -32.90 -43.86 -41.07 -42.39 0.19 16 0 "[ . 1 . 2]" 9 . 1 14 GLU C 1 15 LEU N 1 15 LEU CA 1 15 LEU C -72.00 -52.00 -61.03 -59.62 -60.33 . . 0 "[ . 1 . 2]" 10 . 1 15 LEU N 1 15 LEU CA 1 15 LEU C 1 16 ILE N -55.40 -26.30 -45.39 -48.37 -49.19 . . 0 "[ . 1 . 2]" 11 . 1 15 LEU C 1 16 ILE N 1 16 ILE CA 1 16 ILE C -75.80 -54.60 -60.78 -66.26 -54.44 0.16 16 0 "[ . 1 . 2]" 12 . 1 16 ILE N 1 16 ILE CA 1 16 ILE C 1 17 THR N -55.70 -26.40 -42.71 -39.87 -44.13 . . 0 "[ . 1 . 2]" 13 . 1 16 ILE C 1 17 THR N 1 17 THR CA 1 17 THR C -74.60 -54.60 -61.63 -62.98 -63.89 . . 0 "[ . 1 . 2]" 14 . 1 17 THR N 1 17 THR CA 1 17 THR C 1 18 LEU N -58.20 -21.40 -45.62 -52.88 -40.73 . . 0 "[ . 1 . 2]" 15 . 1 17 THR C 1 18 LEU N 1 18 LEU CA 1 18 LEU C -71.80 -51.90 -59.45 -64.06 -54.08 . . 0 "[ . 1 . 2]" 16 . 1 18 LEU N 1 18 LEU CA 1 18 LEU C 1 19 THR N -50.40 -26.70 -42.21 -37.99 -40.69 . . 0 "[ . 1 . 2]" 17 . 1 18 LEU C 1 19 THR N 1 19 THR CA 1 19 THR C -79.60 -46.40 -62.35 -68.33 -56.95 . . 0 "[ . 1 . 2]" 18 . 1 19 THR N 1 19 THR CA 1 19 THR C 1 20 VAL N -53.70 -33.70 -47.58 -53.95 -39.28 0.25 2 0 "[ . 1 . 2]" 19 . 1 19 THR C 1 20 VAL N 1 20 VAL CA 1 20 VAL C -72.70 -52.70 -62.41 -60.73 -61.09 . . 0 "[ . 1 . 2]" 20 . 1 20 VAL N 1 20 VAL CA 1 20 VAL C 1 21 GLY N -58.40 -22.30 -31.17 -31.45 -31.78 0.08 18 0 "[ . 1 . 2]" 21 . 1 20 VAL C 1 21 GLY N 1 21 GLY CA 1 21 GLY C -71.90 -51.90 -71.43 -69.87 -70.57 1.58 18 0 "[ . 1 . 2]" 22 . 1 21 GLY N 1 21 GLY CA 1 21 GLY C 1 22 PHE N -52.60 -31.60 -45.43 -50.48 -40.80 . . 0 "[ . 1 . 2]" 23 . 1 21 GLY C 1 22 PHE N 1 22 PHE CA 1 22 PHE C -81.50 -50.00 -70.54 -71.42 -72.32 . . 0 "[ . 1 . 2]" 24 . 1 22 PHE N 1 22 PHE CA 1 22 PHE C 1 23 GLY N -53.00 -33.00 -31.82 -31.19 -31.41 2.50 13 0 "[ . 1 . 2]" 25 . 1 22 PHE C 1 23 GLY N 1 23 GLY CA 1 23 GLY C -79.30 -46.70 -71.75 -70.48 -71.18 . . 0 "[ . 1 . 2]" 26 . 1 23 GLY N 1 23 GLY CA 1 23 GLY C 1 24 ILE N -54.10 -34.00 -36.94 -36.33 -36.36 . . 0 "[ . 1 . 2]" 27 . 1 23 GLY C 1 24 ILE N 1 24 ILE CA 1 24 ILE C -73.30 -53.30 -70.25 -73.43 -64.69 0.13 13 0 "[ . 1 . 2]" 28 . 1 24 ILE N 1 24 ILE CA 1 24 ILE C 1 25 LEU N -51.10 -31.10 -37.09 -41.39 -33.53 . . 0 "[ . 1 . 2]" 29 . 1 24 ILE C 1 25 LEU N 1 25 LEU CA 1 25 LEU C -73.80 -53.80 -64.11 -64.48 -65.10 . . 0 "[ . 1 . 2]" 30 . 1 25 LEU N 1 25 LEU CA 1 25 LEU C 1 26 ILE N -56.40 -36.40 -44.37 -49.87 -39.65 . . 0 "[ . 1 . 2]" 31 . 1 25 LEU C 1 26 ILE N 1 26 ILE CA 1 26 ILE C -74.60 -54.60 -62.03 -67.05 -55.55 . . 0 "[ . 1 . 2]" 32 . 1 26 ILE N 1 26 ILE CA 1 26 ILE C 1 27 PHE N -51.80 -29.20 -40.41 -42.77 -37.22 . . 0 "[ . 1 . 2]" 33 . 1 26 ILE C 1 27 PHE N 1 27 PHE CA 1 27 PHE C -71.00 -51.00 -64.10 -69.94 -61.10 . . 0 "[ . 1 . 2]" 34 . 1 27 PHE N 1 27 PHE CA 1 27 PHE C 1 28 SER N -50.70 -30.70 -45.34 -47.50 -41.13 . . 0 "[ . 1 . 2]" 35 . 1 27 PHE C 1 28 SER N 1 28 SER CA 1 28 SER C -79.50 -51.80 -65.26 -63.53 -64.02 . . 0 "[ . 1 . 2]" 36 . 1 28 SER N 1 28 SER CA 1 28 SER C 1 29 LEU N -55.20 -24.60 -40.11 -41.30 -41.35 . . 0 "[ . 1 . 2]" 37 . 1 28 SER C 1 29 LEU N 1 29 LEU CA 1 29 LEU C -72.60 -52.60 -58.83 -66.49 -52.70 . . 0 "[ . 1 . 2]" 38 . 1 29 LEU N 1 29 LEU CA 1 29 LEU C 1 30 ILE N -54.10 -34.10 -40.86 -40.00 -40.23 . . 0 "[ . 1 . 2]" 39 . 1 29 LEU C 1 30 ILE N 1 30 ILE CA 1 30 ILE C -72.40 -52.40 -66.13 -65.26 -65.85 . . 0 "[ . 1 . 2]" 40 . 1 30 ILE N 1 30 ILE CA 1 30 ILE C 1 31 VAL N -56.80 -23.10 -37.73 -41.81 -31.39 . . 0 "[ . 1 . 2]" 41 . 1 30 ILE C 1 31 VAL N 1 31 VAL CA 1 31 VAL C -73.20 -53.20 -67.73 -65.19 -66.83 . . 0 "[ . 1 . 2]" 42 . 1 31 VAL N 1 31 VAL CA 1 31 VAL C 1 32 THR N -52.70 -32.70 -47.17 -49.12 -49.94 . . 0 "[ . 1 . 2]" 43 . 1 31 VAL C 1 32 THR N 1 32 THR CA 1 32 THR C -72.30 -52.30 -63.13 -68.42 -56.23 . . 0 "[ . 1 . 2]" 44 . 1 32 THR N 1 32 THR CA 1 32 THR C 1 33 TYR N -52.20 -32.20 -32.22 -32.71 -33.99 1.40 7 0 "[ . 1 . 2]" 45 . 1 32 THR C 1 33 TYR N 1 33 TYR CA 1 33 TYR C -76.10 -56.10 -67.66 -72.30 -63.34 . . 0 "[ . 1 . 2]" 46 . 1 33 TYR N 1 33 TYR CA 1 33 TYR C 1 34 CYS N -52.20 -32.20 -48.19 -52.61 -42.24 0.41 12 0 "[ . 1 . 2]" 47 . 1 33 TYR C 1 34 CYS N 1 34 CYS CA 1 34 CYS C -74.50 -46.60 -59.64 -58.24 -58.45 . . 0 "[ . 1 . 2]" 48 . 1 34 CYS N 1 34 CYS CA 1 34 CYS C 1 35 ILE N -62.70 -30.30 -34.64 -34.27 -35.72 . . 0 "[ . 1 . 2]" 49 . 1 34 CYS C 1 35 ILE N 1 35 ILE CA 1 35 ILE C -85.20 -46.30 -69.63 -75.58 -63.78 . . 0 "[ . 1 . 2]" 50 . 1 35 ILE N 1 35 ILE CA 1 35 ILE C 1 36 ASN N -66.20 -4.50 -46.90 -57.72 -40.65 . . 0 "[ . 1 . 2]" 51 . 1 35 ILE C 1 36 ASN N 1 36 ASN CA 1 36 ASN C -107.00 -39.00 -55.53 -48.16 -50.46 . . 0 "[ . 1 . 2]" 52 . 1 36 ASN N 1 36 ASN CA 1 36 ASN C 1 37 ALA N -67.00 -3.00 -38.10 -48.27 -24.71 . . 0 "[ . 1 . 2]" 53 . 1 36 ASN C 1 37 ALA N 1 37 ALA CA 1 37 ALA C -107.00 -43.00 -69.09 -66.29 -67.33 . . 0 "[ . 1 . 2]" 54 . 1 37 ALA N 1 37 ALA CA 1 37 ALA C 1 38 LYS N -56.00 -4.00 -48.00 -55.65 -41.58 . . 0 "[ . 1 . 2]" 55 . 1 37 ALA C 1 38 LYS N 1 38 LYS CA 1 38 LYS C -121.00 -49.00 -61.01 -57.88 -59.48 0.69 13 0 "[ . 1 . 2]" 56 . 1 38 LYS N 1 38 LYS CA 1 38 LYS C 1 39 ALA N -58.00 30.00 -24.71 -22.27 -22.87 . . 0 "[ . 1 . 2]" 57 . 1 38 LYS C 1 39 ALA N 1 39 ALA CA 1 39 ALA C -88.00 -44.00 -79.38 -87.13 -87.66 1.03 1 0 "[ . 1 . 2]" 58 . 1 39 ALA N 1 39 ALA CA 1 39 ALA C 1 40 ASP N -53.00 -5.00 -24.98 -48.88 -10.02 . . 0 "[ . 1 . 2]" 59 . 1 39 ALA C 1 40 ASP N 1 40 ASP CA 1 40 ASP C -89.00 -53.00 -72.52 -69.54 -71.73 . . 0 "[ . 1 . 2]" 60 . 1 40 ASP N 1 40 ASP CA 1 40 ASP C 1 41 VAL N -58.00 6.00 -24.56 -49.70 0.46 . . 0 "[ . 1 . 2]" 61 . 1 40 ASP C 1 41 VAL N 1 41 VAL CA 1 41 VAL C -105.00 -49.00 -69.71 -67.84 -71.19 . . 0 "[ . 1 . 2]" 62 . 1 41 VAL N 1 41 VAL CA 1 41 VAL C 1 42 LEU N -58.00 14.00 -19.44 -10.74 -13.97 . . 0 "[ . 1 . 2]" 63 . 1 41 VAL C 1 42 LEU N 1 42 LEU CA 1 42 LEU C -130.00 -50.00 -90.38 -96.71 -98.12 . . 0 "[ . 1 . 2]" 64 . 1 42 LEU N 1 42 LEU CA 1 42 LEU C 1 43 PHE N -55.00 41.00 -50.37 -51.10 -55.20 2.32 5 0 "[ . 1 . 2]" 65 . 1 42 LEU C 1 43 PHE N 1 43 PHE CA 1 43 PHE C -129.00 -81.00 -80.50 -77.86 -79.34 3.80 7 0 "[ . 1 . 2]" 66 . 1 43 PHE N 1 43 PHE CA 1 43 PHE C 1 44 ILE N -37.00 39.00 2.03 -34.64 31.90 . . 0 "[ . 1 . 2]" 67 . 1 44 ILE C 1 45 ALA N 1 45 ALA CA 1 45 ALA C -101.00 -49.00 -76.03 -99.39 -101.40 0.98 4 0 "[ . 1 . 2]" 68 . 1 45 ALA N 1 45 ALA CA 1 45 ALA C 1 46 PRO N 130.00 162.00 161.26 159.33 162.64 0.64 17 0 "[ . 1 . 2]" 69 . 1 46 PRO C 1 47 ARG N 1 47 ARG CA 1 47 ARG C -125.00 -61.00 -85.01 -63.81 -68.41 0.36 5 0 "[ . 1 . 2]" 70 . 1 47 ARG N 1 47 ARG CA 1 47 ARG C 1 48 GLU N 104.00 160.00 136.87 105.33 153.82 . . 0 "[ . 1 . 2]" 71 . 1 47 ARG C 1 48 GLU N 1 48 GLU CA 1 48 GLU C -114.00 -50.00 -89.67 -114.82 -50.53 0.82 2 0 "[ . 1 . 2]" 72 . 1 48 GLU N 1 48 GLU CA 1 48 GLU C 1 49 PRO N 100.00 172.00 157.62 148.23 164.65 . . 0 "[ . 1 . 2]" 73 . 1 49 PRO C 1 50 GLY N 1 50 GLY CA 1 50 GLY C 37.00 121.00 87.18 48.52 117.35 . . 0 "[ . 1 . 2]" 74 . 1 50 GLY N 1 50 GLY CA 1 50 GLY C 1 51 ALA N -66.00 78.00 -7.27 -62.08 56.88 . . 0 "[ . 1 . 2]" 75 . 1 51 ALA C 1 52 VAL N 1 52 VAL CA 1 52 VAL C 118.00 10.00 -90.80 114.88 -49.87 3.12 5 0 "[ . 1 . 2]" 76 . 1 52 VAL N 1 52 VAL CA 1 52 VAL C 1 53 SER N 92.00 168.00 120.43 120.59 118.31 0.12 3 0 "[ . 1 . 2]" 77 . 1 52 VAL C 1 53 SER N 1 53 SER CA 1 53 SER C -163.00 41.00 -72.97 -152.84 41.19 0.19 18 0 "[ . 1 . 2]" 78 . 1 53 SER N 1 53 SER CA 1 53 SER C 1 54 TYR N 90.00 158.00 132.54 94.56 157.03 . . 0 "[ . 1 . 2]" 79 . 1 13 LEU N 1 13 LEU CA 1 13 LEU CB 1 13 LEU CG -76.80 -58.20 -71.90 -78.82 -58.69 2.02 12 0 "[ . 1 . 2]" 80 . 1 16 ILE N 1 16 ILE CA 1 16 ILE CB 1 16 ILE CG1 -72.00 -58.00 -68.80 -62.66 -65.56 2.37 9 0 "[ . 1 . 2]" 81 . 1 17 THR N 1 17 THR CA 1 17 THR CB 1 17 THR OG1 -66.10 -54.10 -60.46 -64.07 -64.64 3.55 15 0 "[ . 1 . 2]" 82 . 1 19 THR N 1 19 THR CA 1 19 THR CB 1 19 THR OG1 -70.40 -54.60 -62.48 -68.36 -69.79 1.14 7 0 "[ . 1 . 2]" 83 . 1 20 VAL N 1 20 VAL CA 1 20 VAL CB 1 20 VAL CG1 169.10 -172.90 175.51 -173.95 -178.03 1.04 14 0 "[ . 1 . 2]" 84 . 1 22 PHE N 1 22 PHE CA 1 22 PHE CB 1 22 PHE CG 172.10 -177.90 177.94 171.36 -176.13 1.77 13 0 "[ . 1 . 2]" 85 . 1 24 ILE N 1 24 ILE CA 1 24 ILE CB 1 24 ILE CG1 -71.10 -60.70 -71.88 -74.50 -69.07 3.40 16 0 "[ . 1 . 2]" 86 . 1 26 ILE N 1 26 ILE CA 1 26 ILE CB 1 26 ILE CG1 -70.40 -61.20 -67.54 -68.30 -68.64 1.65 9 0 "[ . 1 . 2]" 87 . 1 29 LEU N 1 29 LEU CA 1 29 LEU CB 1 29 LEU CG 170.90 -177.50 179.92 172.23 -176.16 1.34 15 0 "[ . 1 . 2]" 88 . 1 30 ILE N 1 30 ILE CA 1 30 ILE CB 1 30 ILE CG1 -69.90 -60.50 -67.76 -63.47 -64.39 2.02 7 0 "[ . 1 . 2]" 89 . 1 31 VAL N 1 31 VAL CA 1 31 VAL CB 1 31 VAL CG1 170.20 -175.40 176.49 168.64 -175.00 1.56 4 0 "[ . 1 . 2]" 90 . 1 32 THR N 1 32 THR CA 1 32 THR CB 1 32 THR OG1 -67.80 -54.00 -61.16 -68.01 -53.63 0.37 20 0 "[ . 1 . 2]" 91 . 1 33 TYR N 1 33 TYR CA 1 33 TYR CB 1 33 TYR CG 169.60 -176.00 179.19 171.42 -174.73 1.27 14 0 "[ . 1 . 2]" 92 . 1 34 CYS N 1 34 CYS CA 1 34 CYS CB 1 34 CYS SG -72.50 -59.10 -65.34 -58.14 -59.07 1.75 15 0 "[ . 1 . 2]" 93 . 1 35 ILE N 1 35 ILE CA 1 35 ILE CB 1 35 ILE CG1 -72.80 -61.80 -69.77 -73.54 -60.41 1.39 8 0 "[ . 1 . 2]" 94 . 1 36 ASN N 1 36 ASN CA 1 36 ASN CB 1 36 ASN CG -81.80 -67.40 -76.63 -84.37 -70.11 2.57 15 0 "[ . 1 . 2]" 95 . 1 38 LYS N 1 38 LYS CA 1 38 LYS CB 1 38 LYS CG -73.70 -55.50 -67.69 -66.41 -68.52 2.99 16 0 "[ . 1 . 2]" 96 . 1 40 ASP N 1 40 ASP CA 1 40 ASP CB 1 40 ASP CG -82.00 -65.80 -71.89 -64.99 -66.29 1.72 2 0 "[ . 1 . 2]" 97 . 1 42 LEU N 1 42 LEU CA 1 42 LEU CB 1 42 LEU CG -73.10 -59.90 -72.79 -78.62 -57.09 5.52 13 1 "[ . 1 + . 2]" 98 . 1 43 PHE N 1 43 PHE CA 1 43 PHE CB 1 43 PHE CG -76.40 -51.40 -75.50 -78.30 -68.12 1.90 18 0 "[ . 1 . 2]" 99 . 1 44 ILE N 1 44 ILE CA 1 44 ILE CB 1 44 ILE CG1 -69.70 -53.50 -60.40 -62.53 -64.82 4.59 20 0 "[ . 1 . 2]" 100 . 1 52 VAL N 1 52 VAL CA 1 52 VAL CB 1 52 VAL CG1 171.10 -170.30 179.99 -170.94 -175.71 2.24 13 0 "[ . 1 . 2]" stop_ save_
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