NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
631779 | 5zb6 | 16864 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_5zb6 save_dihedral_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 102 _TA_constraint_stats_list.Viol_count 474 _TA_constraint_stats_list.Viol_total 18656.22 _TA_constraint_stats_list.Viol_max 137.41 _TA_constraint_stats_list.Viol_rms 6.83 _TA_constraint_stats_list.Viol_average_all_restraints 1.83 _TA_constraint_stats_list.Viol_average_violations_only 3.94 _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 PHI 1 33 ALA C 1 34 GLY N 1 34 GLY CA 1 34 GLY C -60.00 -53.20 -60.26 -57.52 -60.66 3.62 6 0 "[ . 1]" 2 PSI 1 34 GLY N 1 34 GLY CA 1 34 GLY C 1 35 ALA N -40.30 -27.80 -35.58 -27.68 -31.67 2.55 6 0 "[ . 1]" 3 PHI 1 34 GLY C 1 35 ALA N 1 35 ALA CA 1 35 ALA C -60.00 -53.20 -60.10 -59.34 -60.13 2.24 6 0 "[ . 1]" 4 PSI 1 35 ALA N 1 35 ALA CA 1 35 ALA C 1 36 ILE N -40.30 -27.80 -27.73 -27.80 -32.40 5.81 5 1 "[ + 1]" 5 PHI 1 35 ALA C 1 36 ILE N 1 36 ILE CA 1 36 ILE C -60.00 -53.20 -58.66 -56.08 -60.21 2.04 1 0 "[ . 1]" 6 PSI 1 36 ILE N 1 36 ILE CA 1 36 ILE C 1 37 LYS N -40.30 -27.80 -26.80 -31.32 -23.84 3.96 7 0 "[ . 1]" 7 PHI 1 36 ILE C 1 37 LYS N 1 37 LYS CA 1 37 LYS C -60.20 -54.50 -62.73 -84.03 -52.27 23.83 2 2 "[ + . -]" 8 PSI 1 37 LYS N 1 37 LYS CA 1 37 LYS C 1 38 SER N -40.60 -17.90 -34.92 -41.24 -25.64 0.64 6 0 "[ . 1]" 9 PHI 1 37 LYS C 1 38 SER N 1 38 SER CA 1 38 SER C -63.90 -53.90 -64.08 -56.87 -64.14 2.22 3 0 "[ . 1]" 10 PSI 1 38 SER N 1 38 SER CA 1 38 SER C 1 39 LYS N -41.10 -34.10 -48.71 -54.70 -42.95 13.60 10 7 "[-** * **+]" 11 PHI 1 38 SER C 1 39 LYS N 1 39 LYS CA 1 39 LYS C -60.50 -50.50 -62.10 -62.85 -63.20 3.11 5 0 "[ . 1]" 12 PSI 1 39 LYS N 1 39 LYS CA 1 39 LYS C 1 40 VAL N -41.70 -31.70 -29.62 -29.22 -29.77 6.10 3 1 "[ + . 1]" 13 PHI 1 39 LYS C 1 40 VAL N 1 40 VAL CA 1 40 VAL C -61.60 -55.60 -59.89 -56.81 -59.06 2.09 3 0 "[ . 1]" 14 PSI 1 40 VAL N 1 40 VAL CA 1 40 VAL C 1 41 GLU N -41.90 -29.90 -39.13 -43.51 -28.39 1.61 7 0 "[ . 1]" 15 PHI 1 40 VAL C 1 41 GLU N 1 41 GLU CA 1 41 GLU C -61.20 -51.20 -62.51 -64.15 -61.14 2.95 7 0 "[ . 1]" 16 PSI 1 41 GLU N 1 41 GLU CA 1 41 GLU C 1 42 ALA N -41.80 -27.80 -37.53 -41.55 -42.63 3.51 7 0 "[ . 1]" 17 PHI 1 41 GLU C 1 42 ALA N 1 42 ALA CA 1 42 ALA C -60.90 -62.70 -64.87 -65.39 -65.39 0.49 10 0 "[ . 1]" 18 PSI 1 42 ALA N 1 42 ALA CA 1 42 ALA C 1 43 ALA N -40.50 -22.60 -24.09 -31.30 -19.71 2.89 8 0 "[ . 1]" 19 PHI 1 42 ALA C 1 43 ALA N 1 43 ALA CA 1 43 ALA C -62.90 -62.70 -62.34 -63.38 -60.49 2.21 8 0 "[ . 1]" 20 PSI 1 43 ALA N 1 43 ALA CA 1 43 ALA C 1 44 LEU N -40.50 -22.60 -21.38 -20.86 -21.05 2.75 8 0 "[ . 1]" 21 PHI 1 43 ALA C 1 44 LEU N 1 44 LEU CA 1 44 LEU C -60.00 -90.50 -73.41 -59.83 -67.09 12.58 1 8 "[+ *-*****]" 22 PSI 1 44 LEU N 1 44 LEU CA 1 44 LEU C 1 45 SER N -39.30 14.60 -11.57 -23.79 6.86 . . 0 "[ . 1]" 23 PHI 1 47 THR C 1 48 HIS N 1 48 HIS CA 1 48 HIS C -156.30 -129.90 -128.92 -129.47 -127.88 2.02 3 0 "[ . 1]" 24 PSI 1 48 HIS N 1 48 HIS CA 1 48 HIS C 1 49 PHE N 125.90 145.90 126.03 124.69 124.33 1.74 4 0 "[ . 1]" 25 PHI 1 48 HIS C 1 49 PHE N 1 49 PHE CA 1 49 PHE C -136.60 -103.70 -113.93 -115.32 -122.48 . . 0 "[ . 1]" 26 PSI 1 49 PHE N 1 49 PHE CA 1 49 PHE C 1 50 LYS N 119.90 139.90 123.67 119.45 119.18 1.28 3 0 "[ . 1]" 27 PHI 1 49 PHE C 1 50 LYS N 1 50 LYS CA 1 50 LYS C -127.10 -89.80 -112.82 -107.06 -109.88 1.64 10 0 "[ . 1]" 28 PSI 1 50 LYS N 1 50 LYS CA 1 50 LYS C 1 51 LEU N 117.00 141.90 113.93 115.29 114.78 4.68 8 0 "[ . 1]" 29 PHI 1 50 LYS C 1 51 LEU N 1 51 LEU CA 1 51 LEU C -123.90 -89.60 -127.62 -126.81 -127.32 4.75 7 0 "[ . 1]" 30 PSI 1 51 LEU N 1 51 LEU CA 1 51 LEU C 1 52 ILE N 121.00 141.00 119.73 116.26 123.78 4.74 10 0 "[ . 1]" 31 PHI 1 51 LEU C 1 52 ILE N 1 52 ILE CA 1 52 ILE C -125.00 -105.00 -124.82 -130.45 -120.66 5.45 10 1 "[ . +]" 32 PSI 1 52 ILE N 1 52 ILE CA 1 52 ILE C 1 53 ASN N 118.50 138.50 125.67 127.74 125.44 1.34 8 0 "[ . 1]" 33 PHI 1 52 ILE C 1 53 ASN N 1 53 ASN CA 1 53 ASN C -106.60 -85.50 -125.60 -126.70 -124.43 20.10 10 10 [*******-*+] 34 PSI 1 53 ASN N 1 53 ASN CA 1 53 ASN C 1 54 ASP N 101.70 121.70 113.35 101.51 123.24 1.54 5 0 "[ . 1]" 35 PHI 1 57 LYS C 1 58 HIS N 1 58 HIS CA 1 58 HIS C -159.60 -99.80 -125.12 -157.22 -96.74 3.06 6 0 "[ . 1]" 36 PSI 1 58 HIS N 1 58 HIS CA 1 58 HIS C 1 59 ALA N 122.70 172.00 129.55 117.64 154.82 5.06 6 1 "[ .+ 1]" 37 PHI 1 76 HIS C 1 77 PHE N 1 77 PHE CA 1 77 PHE C -150.80 -113.50 -130.44 -130.57 -133.89 1.05 3 0 "[ . 1]" 38 PSI 1 77 PHE N 1 77 PHE CA 1 77 PHE C 1 78 ARG N 136.40 156.40 134.82 132.22 141.45 4.18 2 0 "[ . 1]" 39 PHI 1 77 PHE C 1 78 ARG N 1 78 ARG CA 1 78 ARG C -147.10 -109.60 -148.60 -151.38 -145.79 4.28 8 0 "[ . 1]" 40 PSI 1 78 ARG N 1 78 ARG CA 1 78 ARG C 1 79 LEU N 115.50 142.50 133.03 120.13 142.98 0.48 8 0 "[ . 1]" 41 PHI 1 78 ARG C 1 79 LEU N 1 79 LEU CA 1 79 LEU C -133.90 -95.40 -115.58 -121.58 -106.44 . . 0 "[ . 1]" 42 PSI 1 79 LEU N 1 79 LEU CA 1 79 LEU C 1 80 GLU N 119.20 141.80 119.21 116.29 126.52 2.91 5 0 "[ . 1]" 43 PHI 1 79 LEU C 1 80 GLU N 1 80 GLU CA 1 80 GLU C -144.00 -100.80 -126.89 -138.39 -118.33 . . 0 "[ . 1]" 44 PSI 1 80 GLU N 1 80 GLU CA 1 80 GLU C 1 81 VAL N 119.00 155.20 122.77 142.02 130.71 2.48 5 0 "[ . 1]" 45 PHI 1 80 GLU C 1 81 VAL N 1 81 VAL CA 1 81 VAL C -143.20 -109.80 -121.16 -129.98 -109.84 . . 0 "[ . 1]" 46 PSI 1 81 VAL N 1 81 VAL CA 1 81 VAL C 1 82 THR N 113.70 145.50 124.25 130.86 128.14 1.33 5 0 "[ . 1]" 47 PHI 1 81 VAL C 1 82 THR N 1 82 THR CA 1 82 THR C -117.30 -91.80 -120.03 -121.61 -119.02 4.31 9 0 "[ . 1]" 48 PSI 1 82 THR N 1 82 THR CA 1 82 THR C 1 83 SER N 115.10 143.20 114.58 114.50 114.46 3.24 4 0 "[ . 1]" 49 PHI 1 82 THR C 1 83 SER N 1 83 SER CA 1 83 SER C -124.70 -83.10 -107.92 -113.36 -118.31 . . 0 "[ . 1]" 50 PSI 1 83 SER N 1 83 SER CA 1 83 SER C 1 84 ASP N 105.50 128.40 112.82 114.34 111.87 2.35 4 0 "[ . 1]" 51 PHI 1 86 PHE C 1 87 LYS N 1 87 LYS CA 1 87 LYS C -98.90 -55.10 -83.00 -100.60 -61.38 1.70 9 0 "[ . 1]" 52 PSI 1 87 LYS N 1 87 LYS CA 1 87 LYS C 1 88 GLY N 124.50 148.30 132.42 121.20 148.46 3.30 3 0 "[ . 1]" 53 PHI 1 88 GLY C 1 89 LEU N 1 89 LEU CA 1 89 LEU C -115.10 -76.50 -96.30 -115.51 -77.31 0.41 3 0 "[ . 1]" 54 PSI 1 89 LEU N 1 89 LEU CA 1 89 LEU C 1 90 THR N 118.10 158.60 157.65 138.99 162.38 3.78 10 0 "[ . 1]" 55 PHI 1 90 THR C 1 91 LEU N 1 91 LEU CA 1 91 LEU C -71.70 -51.70 -66.65 -72.62 -56.53 0.92 5 0 "[ . 1]" 56 PSI 1 91 LEU N 1 91 LEU CA 1 91 LEU C 1 92 VAL N -55.60 -26.10 -29.32 -42.46 -24.66 1.44 9 0 "[ . 1]" 57 PHI 1 91 LEU C 1 92 VAL N 1 92 VAL CA 1 92 VAL C -77.10 -57.10 -64.05 -60.94 -63.80 . . 0 "[ . 1]" 58 PSI 1 92 VAL N 1 92 VAL CA 1 92 VAL C 1 93 LYS N -45.80 -14.70 -21.89 -30.03 -16.20 . . 0 "[ . 1]" 59 PHI 1 92 VAL C 1 93 LYS N 1 93 LYS CA 1 93 LYS C -79.50 -55.20 -66.51 -77.57 -62.07 . . 0 "[ . 1]" 60 PSI 1 93 LYS N 1 93 LYS CA 1 93 LYS C 1 94 ARG N -49.00 -19.10 -41.73 -41.60 -43.75 0.47 1 0 "[ . 1]" 61 PHI 1 93 LYS C 1 94 ARG N 1 94 ARG CA 1 94 ARG C -73.20 -53.20 -68.56 -70.23 -73.13 2.23 1 0 "[ . 1]" 62 PSI 1 94 ARG N 1 94 ARG CA 1 94 ARG C 1 95 HIS N -46.80 -25.40 -34.82 -42.48 -24.64 0.76 1 0 "[ . 1]" 63 PHI 1 94 ARG C 1 95 HIS N 1 95 HIS CA 1 95 HIS C -76.50 -56.50 -63.45 -60.50 -64.72 0.39 3 0 "[ . 1]" 64 PSI 1 95 HIS N 1 95 HIS CA 1 95 HIS C 1 96 GLN N -49.10 -20.10 -38.57 -47.01 -30.58 . . 0 "[ . 1]" 65 PHI 1 95 HIS C 1 96 GLN N 1 96 GLN CA 1 96 GLN C -73.30 -53.30 -68.01 -73.98 -59.13 0.68 2 0 "[ . 1]" 66 PSI 1 96 GLN N 1 96 GLN CA 1 96 GLN C 1 97 LEU N -53.50 -33.50 -36.45 -47.29 -31.36 2.14 10 0 "[ . 1]" 67 PHI 1 96 GLN C 1 97 LEU N 1 97 LEU CA 1 97 LEU C -72.90 -52.90 -62.29 -57.52 -62.44 . . 0 "[ . 1]" 68 PSI 1 97 LEU N 1 97 LEU CA 1 97 LEU C 1 98 ILE N -49.20 -26.60 -40.11 -49.85 -26.03 0.65 8 0 "[ . 1]" 69 PHI 1 97 LEU C 1 98 ILE N 1 98 ILE CA 1 98 ILE C -76.30 -56.30 -99.06 -99.80 -101.61 35.46 4 10 [***+***-**] 70 PSI 1 98 ILE N 1 98 ILE CA 1 98 ILE C 1 99 TYR N -58.00 -23.00 -29.01 -38.64 -21.59 1.41 5 0 "[ . 1]" 71 PHI 1 99 TYR C 1 100 GLY N 1 100 GLY CA 1 100 GLY C -99.70 -62.50 -87.61 -100.35 -73.22 0.65 4 0 "[ . 1]" 72 PSI 1 100 GLY N 1 100 GLY CA 1 100 GLY C 1 101 LEU N -36.80 0.80 -9.69 3.39 2.21 2.59 2 0 "[ . 1]" 73 PHI 1 103 SER C 1 104 ASP N 1 104 ASP CA 1 104 ASP C -77.60 -57.60 -74.50 -78.39 -78.81 1.91 7 0 "[ . 1]" 74 PSI 1 104 ASP N 1 104 ASP CA 1 104 ASP C 1 105 GLU N -40.50 -20.50 -26.81 -28.54 -39.81 0.21 9 0 "[ . 1]" 75 PHI 1 104 ASP C 1 105 GLU N 1 105 GLU CA 1 105 GLU C -74.10 -54.10 -62.43 -62.60 -67.75 0.81 6 0 "[ . 1]" 76 PSI 1 105 GLU N 1 105 GLU CA 1 105 GLU C 1 106 PHE N -50.80 -30.80 -33.10 -31.14 -32.29 2.40 7 0 "[ . 1]" 77 PHI 1 105 GLU C 1 106 PHE N 1 106 PHE CA 1 106 PHE C -74.30 -54.30 -66.85 -68.17 -69.84 . . 0 "[ . 1]" 78 PSI 1 106 PHE N 1 106 PHE CA 1 106 PHE C 1 107 LYS N -51.30 -25.80 -29.48 -31.50 -33.15 1.06 7 0 "[ . 1]" 79 PHI 1 106 PHE C 1 107 LYS N 1 107 LYS CA 1 107 LYS C -79.80 -59.80 -70.88 -80.52 -61.14 0.72 3 0 "[ . 1]" 80 PSI 1 107 LYS N 1 107 LYS CA 1 107 LYS C 1 108 ALA N -34.20 -14.20 -29.12 -35.10 -12.75 1.45 5 0 "[ . 1]" 81 PHI 1 108 ALA C 1 109 GLY N 1 109 GLY CA 1 109 GLY C 82.60 102.60 101.60 95.38 105.21 2.61 8 0 "[ . 1]" 82 PSI 1 109 GLY N 1 109 GLY CA 1 109 GLY C 1 110 LEU N -6.10 17.20 1.88 16.28 6.80 1.60 3 0 "[ . 1]" 83 PHI 1 109 GLY C 1 110 LEU N 1 110 LEU CA 1 110 LEU C -118.20 -78.30 -110.06 -120.89 -100.06 2.69 9 0 "[ . 1]" 84 PSI 1 110 LEU N 1 110 LEU CA 1 110 LEU C 1 111 HIS N 102.30 137.70 -175.74 -177.96 175.95 137.41 3 10 [**+**-****] 85 PHI 1 111 HIS C 1 112 ALA N 1 112 ALA CA 1 112 ALA C -162.10 -117.90 -128.21 -137.86 -146.78 2.46 2 0 "[ . 1]" 86 PSI 1 112 ALA N 1 112 ALA CA 1 112 ALA C 1 113 LEU N 140.30 161.00 156.54 139.72 161.84 0.84 6 0 "[ . 1]" 87 PHI 1 112 ALA C 1 113 LEU N 1 113 LEU CA 1 113 LEU C -149.90 -122.90 -129.38 -132.32 -138.02 0.69 7 0 "[ . 1]" 88 PSI 1 113 LEU N 1 113 LEU CA 1 113 LEU C 1 114 SER N 123.20 150.90 142.86 144.09 138.87 1.68 9 0 "[ . 1]" 89 PHI 1 113 LEU C 1 114 SER N 1 114 SER CA 1 114 SER C -111.00 -85.50 -127.22 -126.89 -127.52 18.00 5 10 [****+***-*] 90 PSI 1 114 SER N 1 114 SER CA 1 114 SER C 1 115 MET N 115.50 135.50 123.01 129.71 124.83 1.30 4 0 "[ . 1]" 91 PHI 1 114 SER C 1 115 MET N 1 115 MET CA 1 115 MET C -142.20 -91.10 -113.71 -116.89 -126.17 . . 0 "[ . 1]" 92 PSI 1 115 MET N 1 115 MET CA 1 115 MET C 1 116 THR N 120.70 146.00 121.10 116.30 136.49 4.40 9 0 "[ . 1]" 93 PHI 1 115 MET C 1 116 THR N 1 116 THR CA 1 116 THR C -126.70 -98.30 -126.08 -128.28 -111.02 1.58 6 0 "[ . 1]" 94 PSI 1 116 THR N 1 116 THR CA 1 116 THR C 1 117 THR N 111.90 138.70 118.75 110.16 139.57 1.74 10 0 "[ . 1]" 95 PHI 1 116 THR C 1 117 THR N 1 117 THR CA 1 117 THR C -119.80 -99.80 -118.15 -115.03 -117.27 4.25 10 0 "[ . 1]" 96 PSI 1 117 THR N 1 117 THR CA 1 117 THR C 1 118 LYS N 110.50 131.70 128.94 129.19 124.28 1.67 5 0 "[ . 1]" 97 PHI 1 117 THR C 1 118 LYS N 1 118 LYS CA 1 118 LYS C -153.90 -109.20 -142.74 -150.56 -129.34 . . 0 "[ . 1]" 98 PSI 1 118 LYS N 1 118 LYS CA 1 118 LYS C 1 119 THR N 140.80 175.10 146.16 145.32 141.22 3.26 4 0 "[ . 1]" 99 PHI 1 120 PRO C 1 121 ALA N 1 121 ALA CA 1 121 ALA C -106.40 -81.90 -84.41 -105.68 -81.03 0.87 8 0 "[ . 1]" 100 PSI 1 121 ALA N 1 121 ALA CA 1 121 ALA C 1 122 GLU N -18.10 14.10 -7.24 -18.96 7.55 0.86 4 0 "[ . 1]" 101 PHI 1 121 ALA C 1 122 GLU N 1 122 GLU CA 1 122 GLU C -151.90 -89.30 -105.10 -136.66 -88.43 0.87 3 0 "[ . 1]" 102 PSI 1 122 GLU N 1 122 GLU CA 1 122 GLU C 1 123 GLN N 94.20 134.90 103.28 95.54 94.12 1.83 4 0 "[ . 1]" stop_ save_
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