NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
380164 | 1ibi | 5065 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1ibi save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 106 _TA_constraint_stats_list.Viol_count 196 _TA_constraint_stats_list.Viol_total 1134.20 _TA_constraint_stats_list.Viol_max 1.62 _TA_constraint_stats_list.Viol_rms 0.18 _TA_constraint_stats_list.Viol_average_all_restraints 0.05 _TA_constraint_stats_list.Viol_average_violations_only 0.39 _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 60 HIS N 1 60 HIS CA 1 60 HIS C 1 61 LYS N 103.38 163.38 154.64 154.72 154.61 . . 0 "[ . 1 .]" 2 . 1 36 ALA CA 1 36 ALA C 1 37 GLU N 1 37 GLU CA 158.00 -162.00 178.96 175.82 -176.76 . . 0 "[ . 1 .]" 3 . 1 37 GLU CA 1 37 GLU C 1 38 LYS N 1 38 LYS CA 158.00 -162.00 -177.88 172.57 -164.13 . . 0 "[ . 1 .]" 4 . 1 38 LYS CA 1 38 LYS C 1 39 CYS N 1 39 CYS CA 158.00 -162.00 176.90 177.26 176.65 . . 0 "[ . 1 .]" 5 . 1 39 CYS CA 1 39 CYS C 1 40 SER N 1 40 SER CA 158.00 -162.00 -174.89 -179.13 -170.26 . . 0 "[ . 1 .]" 6 . 1 40 SER CA 1 40 SER C 1 41 ARG N 1 41 ARG CA 158.00 -162.00 -172.03 -167.97 -171.27 . . 0 "[ . 1 .]" 7 . 1 41 ARG CA 1 41 ARG C 1 42 CYS N 1 42 CYS CA 158.00 -162.00 -168.45 -166.40 -167.49 . . 0 "[ . 1 .]" 8 . 1 42 CYS CA 1 42 CYS C 1 43 GLY N 1 43 GLY CA 158.00 -162.00 171.11 171.69 171.68 . . 0 "[ . 1 .]" 9 . 1 43 GLY CA 1 43 GLY C 1 44 ASP N 1 44 ASP CA 158.00 -162.00 179.75 173.81 -176.50 . . 0 "[ . 1 .]" 10 . 1 44 ASP CA 1 44 ASP C 1 45 SER N 1 45 SER CA 158.00 -162.00 178.32 173.84 -175.71 . . 0 "[ . 1 .]" 11 . 1 45 SER CA 1 45 SER C 1 46 VAL N 1 46 VAL CA 158.00 -162.00 178.90 172.15 -174.21 . . 0 "[ . 1 .]" 12 . 1 46 VAL CA 1 46 VAL C 1 47 TYR N 1 47 TYR CA 158.00 -162.00 -175.00 -167.58 -171.01 . . 0 "[ . 1 .]" 13 . 1 47 TYR CA 1 47 TYR C 1 48 ALA N 1 48 ALA CA 158.00 -162.00 176.25 174.44 173.44 . . 0 "[ . 1 .]" 14 . 1 48 ALA CA 1 48 ALA C 1 49 ALA N 1 49 ALA CA 158.00 -162.00 -179.43 176.54 -175.21 . . 0 "[ . 1 .]" 15 . 1 49 ALA CA 1 49 ALA C 1 50 GLU N 1 50 GLU CA 158.00 -162.00 174.03 168.64 178.08 . . 0 "[ . 1 .]" 16 . 1 50 GLU CA 1 50 GLU C 1 51 LYS N 1 51 LYS CA 158.00 -162.00 -174.05 170.99 -165.80 . . 0 "[ . 1 .]" 17 . 1 51 LYS CA 1 51 LYS C 1 52 VAL N 1 52 VAL CA 158.00 -162.00 175.02 168.44 -175.86 . . 0 "[ . 1 .]" 18 . 1 52 VAL CA 1 52 VAL C 1 53 ILE N 1 53 ILE CA 158.00 -162.00 179.27 179.82 177.87 . . 0 "[ . 1 .]" 19 . 1 53 ILE CA 1 53 ILE C 1 54 GLY N 1 54 GLY CA 158.00 -162.00 176.88 173.14 -179.85 . . 0 "[ . 1 .]" 20 . 1 54 GLY CA 1 54 GLY C 1 55 ALA N 1 55 ALA CA 158.00 -162.00 176.44 179.30 177.55 . . 0 "[ . 1 .]" 21 . 1 55 ALA CA 1 55 ALA C 1 56 GLY N 1 56 GLY CA 158.00 -162.00 -179.73 176.51 -176.29 . . 0 "[ . 1 .]" 22 . 1 56 GLY CA 1 56 GLY C 1 57 LYS N 1 57 LYS CA 158.00 -162.00 -179.39 171.38 -167.33 . . 0 "[ . 1 .]" 23 . 1 57 LYS CA 1 57 LYS C 1 58 PRO N 1 58 PRO CA 158.00 -162.00 174.76 175.69 174.51 . . 0 "[ . 1 .]" 24 . 1 58 PRO CA 1 58 PRO C 1 59 TRP N 1 59 TRP CA 158.00 -162.00 -173.58 179.82 -167.39 . . 0 "[ . 1 .]" 25 . 1 59 TRP CA 1 59 TRP C 1 60 HIS N 1 60 HIS CA 158.00 -162.00 160.18 157.65 165.04 0.35 15 0 "[ . 1 .]" 26 . 1 60 HIS CA 1 60 HIS C 1 61 LYS N 1 61 LYS CA 158.00 -162.00 -171.59 -175.93 -164.57 . . 0 "[ . 1 .]" 27 . 1 61 LYS CA 1 61 LYS C 1 62 ASN N 1 62 ASN CA 158.00 -162.00 174.91 174.18 173.15 . . 0 "[ . 1 .]" 28 . 1 62 ASN CA 1 62 ASN C 1 63 CYS N 1 63 CYS CA 158.00 -162.00 -171.16 -178.37 -164.26 . . 0 "[ . 1 .]" 29 . 1 63 CYS CA 1 63 CYS C 1 64 PHE N 1 64 PHE CA 158.00 -162.00 -176.25 -178.17 -179.17 . . 0 "[ . 1 .]" 30 . 1 64 PHE CA 1 64 PHE C 1 65 ARG N 1 65 ARG CA 158.00 -162.00 -176.34 170.36 -161.46 0.54 9 0 "[ . 1 .]" 31 . 1 65 ARG CA 1 65 ARG C 1 66 CYS N 1 66 CYS CA 158.00 -162.00 174.81 164.03 -176.32 . . 0 "[ . 1 .]" 32 . 1 66 CYS CA 1 66 CYS C 1 67 ALA N 1 67 ALA CA 158.00 -162.00 -174.47 -177.64 -177.79 . . 0 "[ . 1 .]" 33 . 1 67 ALA CA 1 67 ALA C 1 68 LYS N 1 68 LYS CA 158.00 -162.00 -179.96 175.47 -176.44 . . 0 "[ . 1 .]" 34 . 1 68 LYS CA 1 68 LYS C 1 69 CYS N 1 69 CYS CA 158.00 -162.00 -166.67 -170.01 -161.90 0.10 7 0 "[ . 1 .]" 35 . 1 69 CYS CA 1 69 CYS C 1 70 GLY N 1 70 GLY CA 158.00 -162.00 173.26 172.89 171.77 . . 0 "[ . 1 .]" 36 . 1 70 GLY CA 1 70 GLY C 1 71 LYS N 1 71 LYS CA 158.00 -162.00 176.86 175.36 174.67 . . 0 "[ . 1 .]" 37 . 1 71 LYS CA 1 71 LYS C 1 72 SER N 1 72 SER CA 158.00 -162.00 -177.52 -177.63 -179.15 . . 0 "[ . 1 .]" 38 . 1 72 SER CA 1 72 SER C 1 73 LEU N 1 73 LEU CA 158.00 -162.00 -169.66 -174.10 -162.71 . . 0 "[ . 1 .]" 39 . 1 73 LEU CA 1 73 LEU C 1 74 GLU N 1 74 GLU CA 158.00 -162.00 -177.20 178.68 -173.52 . . 0 "[ . 1 .]" 40 . 1 74 GLU CA 1 74 GLU C 1 75 SER N 1 75 SER CA 158.00 -162.00 -178.88 -178.80 -179.25 . . 0 "[ . 1 .]" 41 . 1 75 SER CA 1 75 SER C 1 76 THR N 1 76 THR CA 158.00 -162.00 178.15 169.89 -175.82 . . 0 "[ . 1 .]" 42 . 1 76 THR CA 1 76 THR C 1 77 THR N 1 77 THR CA 158.00 -162.00 178.55 171.76 -171.51 . . 0 "[ . 1 .]" 43 . 1 77 THR CA 1 77 THR C 1 78 LEU N 1 78 LEU CA 158.00 -162.00 -176.66 163.64 -168.17 . . 0 "[ . 1 .]" 44 . 1 78 LEU CA 1 78 LEU C 1 79 THR N 1 79 THR CA 158.00 -162.00 178.86 -177.82 -178.26 . . 0 "[ . 1 .]" 45 . 1 79 THR CA 1 79 THR C 1 80 GLU N 1 80 GLU CA 158.00 -162.00 179.78 -178.36 -179.34 . . 0 "[ . 1 .]" 46 . 1 80 GLU CA 1 80 GLU C 1 81 LYS N 1 81 LYS CA 158.00 -162.00 177.11 174.40 171.23 . . 0 "[ . 1 .]" 47 . 1 81 LYS CA 1 81 LYS C 1 82 GLU N 1 82 GLU CA 158.00 -162.00 -172.41 -167.30 -168.03 . . 0 "[ . 1 .]" 48 . 1 82 GLU CA 1 82 GLU C 1 83 GLY N 1 83 GLY CA 158.00 -162.00 171.06 -174.43 177.18 1.03 15 0 "[ . 1 .]" 49 . 1 83 GLY CA 1 83 GLY C 1 84 GLU N 1 84 GLU CA 158.00 -162.00 173.56 157.64 -168.75 0.36 11 0 "[ . 1 .]" 50 . 1 84 GLU CA 1 84 GLU C 1 85 ILE N 1 85 ILE CA 158.00 -162.00 -179.79 -174.45 -176.21 . . 0 "[ . 1 .]" 51 . 1 85 ILE CA 1 85 ILE C 1 86 TYR N 1 86 TYR CA 158.00 -162.00 -176.89 177.05 -169.45 . . 0 "[ . 1 .]" 52 . 1 86 TYR CA 1 86 TYR C 1 87 CYS N 1 87 CYS CA 158.00 -162.00 -166.85 -162.71 -167.57 0.49 15 0 "[ . 1 .]" 53 . 1 87 CYS CA 1 87 CYS C 1 88 LYS N 1 88 LYS CA 158.00 -162.00 -171.87 -178.94 178.10 0.30 10 0 "[ . 1 .]" 54 . 1 88 LYS CA 1 88 LYS C 1 89 GLY N 1 89 GLY CA 158.00 -162.00 -177.57 -176.34 -177.12 . . 0 "[ . 1 .]" 55 . 1 89 GLY CA 1 89 GLY C 1 90 CYS N 1 90 CYS CA 158.00 -162.00 -176.71 178.75 -172.27 . . 0 "[ . 1 .]" 56 . 1 90 CYS CA 1 90 CYS C 1 91 TYR N 1 91 TYR CA 158.00 -162.00 178.69 169.56 -167.18 . . 0 "[ . 1 .]" 57 . 1 91 TYR CA 1 91 TYR C 1 92 ALA N 1 92 ALA CA 158.00 -162.00 176.69 177.60 176.53 . . 0 "[ . 1 .]" 58 . 1 92 ALA CA 1 92 ALA C 1 93 LYS N 1 93 LYS CA 158.00 -162.00 179.44 -179.25 178.69 . . 0 "[ . 1 .]" 59 . 1 46 VAL N 1 46 VAL CA 1 46 VAL CB 1 46 VAL CG1 40.00 80.00 65.82 60.86 59.18 . . 0 "[ . 1 .]" 60 . 1 51 LYS N 1 51 LYS CA 1 51 LYS CB 1 51 LYS CG 160.00 -160.00 -169.83 -159.68 -159.99 0.58 3 0 "[ . 1 .]" 61 . 1 53 ILE N 1 53 ILE CA 1 53 ILE CB 1 53 ILE CG1 -80.00 -40.00 -60.96 -73.26 -55.17 . . 0 "[ . 1 .]" 62 . 1 38 LYS C 1 39 CYS N 1 39 CYS CA 1 39 CYS C -98.00 -38.00 -93.54 -98.28 -74.12 0.28 3 0 "[ . 1 .]" 63 . 1 39 CYS N 1 39 CYS CA 1 39 CYS C 1 40 SER N 76.00 136.00 126.05 126.15 125.94 . . 0 "[ . 1 .]" 64 . 1 40 SER C 1 41 ARG N 1 41 ARG CA 1 41 ARG C -140.00 -80.00 -80.45 -79.78 -79.87 0.39 12 0 "[ . 1 .]" 65 . 1 41 ARG N 1 41 ARG CA 1 41 ARG C 1 42 CYS N -74.00 -14.00 -60.00 -64.35 -52.47 . . 0 "[ . 1 .]" 66 . 1 41 ARG C 1 42 CYS N 1 42 CYS CA 1 42 CYS C -150.00 -90.00 -89.50 -89.23 -89.24 0.77 2 0 "[ . 1 .]" 67 . 1 41 ARG C 1 42 CYS N 1 42 CYS CA 1 42 CYS C -140.00 -80.00 -89.50 -89.23 -89.24 . . 0 "[ . 1 .]" 68 . 1 42 CYS C 1 43 GLY N 1 43 GLY CA 1 43 GLY C 88.00 148.00 97.78 88.41 110.72 . . 0 "[ . 1 .]" 69 . 1 42 CYS N 1 42 CYS CA 1 42 CYS C 1 43 GLY N -34.00 26.00 -24.21 -13.81 -18.92 . . 0 "[ . 1 .]" 70 . 1 43 GLY N 1 43 GLY CA 1 43 GLY C 1 44 ASP N -30.00 30.00 -0.64 -10.36 -16.21 0.17 10 0 "[ . 1 .]" 71 . 1 45 SER C 1 46 VAL N 1 46 VAL CA 1 46 VAL C -150.00 -90.00 -111.61 -150.20 -89.95 0.20 8 0 "[ . 1 .]" 72 . 1 46 VAL C 1 47 TYR N 1 47 TYR CA 1 47 TYR C -150.00 -90.00 -120.22 -150.26 -97.20 0.26 3 0 "[ . 1 .]" 73 . 1 49 ALA C 1 50 GLU N 1 50 GLU CA 1 50 GLU C -150.00 -90.00 -117.40 -140.19 -105.81 . . 0 "[ . 1 .]" 74 . 1 52 VAL C 1 53 ILE N 1 53 ILE CA 1 53 ILE C -150.00 -90.00 -112.98 -124.78 -106.73 . . 0 "[ . 1 .]" 75 . 1 56 GLY C 1 57 LYS N 1 57 LYS CA 1 57 LYS C -150.00 -90.00 -126.64 -150.21 -89.77 0.23 14 0 "[ . 1 .]" 76 . 1 58 PRO C 1 59 TRP N 1 59 TRP CA 1 59 TRP C -150.00 -90.00 -149.27 -150.35 -144.80 0.35 11 0 "[ . 1 .]" 77 . 1 59 TRP C 1 60 HIS N 1 60 HIS CA 1 60 HIS C -142.00 -82.00 -83.87 -89.38 -81.27 0.73 9 0 "[ . 1 .]" 78 . 1 60 HIS N 1 60 HIS CA 1 60 HIS C 1 61 LYS N 106.00 166.00 154.64 154.72 154.61 . . 0 "[ . 1 .]" 79 . 1 62 ASN C 1 63 CYS N 1 63 CYS CA 1 63 CYS C -150.00 -90.00 -101.17 -100.37 -101.68 0.12 5 0 "[ . 1 .]" 80 . 1 62 ASN C 1 63 CYS N 1 63 CYS CA 1 63 CYS C -150.00 -90.00 -101.17 -100.37 -101.68 0.12 5 0 "[ . 1 .]" 81 . 1 63 CYS N 1 63 CYS CA 1 63 CYS C 1 64 PHE N -28.00 32.00 32.59 26.13 33.62 1.62 9 0 "[ . 1 .]" 82 . 1 63 CYS C 1 64 PHE N 1 64 PHE CA 1 64 PHE C -130.00 -70.00 -81.80 -90.36 -76.21 . . 0 "[ . 1 .]" 83 . 1 64 PHE N 1 64 PHE CA 1 64 PHE C 1 65 ARG N 44.00 104.00 92.16 92.59 87.01 0.16 15 0 "[ . 1 .]" 84 . 1 65 ARG C 1 66 CYS N 1 66 CYS CA 1 66 CYS C -134.00 -74.00 -77.11 -91.51 -73.24 0.76 7 0 "[ . 1 .]" 85 . 1 66 CYS N 1 66 CYS CA 1 66 CYS C 1 67 ALA N 82.00 162.00 140.85 140.17 141.76 . . 0 "[ . 1 .]" 86 . 1 67 ALA C 1 68 LYS N 1 68 LYS CA 1 68 LYS C -150.00 -90.00 -91.77 -105.31 -89.52 0.48 7 0 "[ . 1 .]" 87 . 1 68 LYS C 1 69 CYS N 1 69 CYS CA 1 69 CYS C -150.00 -90.00 -96.08 -93.91 -94.70 . . 0 "[ . 1 .]" 88 . 1 68 LYS C 1 69 CYS N 1 69 CYS CA 1 69 CYS C -154.00 -94.00 -96.08 -93.91 -94.70 0.69 6 0 "[ . 1 .]" 89 . 1 69 CYS N 1 69 CYS CA 1 69 CYS C 1 70 GLY N -32.00 28.00 -21.10 -21.97 -24.16 . . 0 "[ . 1 .]" 90 . 1 69 CYS C 1 70 GLY N 1 70 GLY CA 1 70 GLY C 28.00 88.00 87.73 81.96 88.59 0.59 5 0 "[ . 1 .]" 91 . 1 70 GLY N 1 70 GLY CA 1 70 GLY C 1 71 LYS N -50.00 10.00 10.90 10.42 11.43 1.43 5 0 "[ . 1 .]" 92 . 1 72 SER C 1 73 LEU N 1 73 LEU CA 1 73 LEU C -150.00 -90.00 -130.63 -141.46 -124.12 . . 0 "[ . 1 .]" 93 . 1 78 LEU C 1 79 THR N 1 79 THR CA 1 79 THR C -150.00 -90.00 -99.10 -140.29 -89.84 0.16 6 0 "[ . 1 .]" 94 . 1 79 THR C 1 80 GLU N 1 80 GLU CA 1 80 GLU C -150.00 -90.00 -116.21 -107.48 -111.34 . . 0 "[ . 1 .]" 95 . 1 80 GLU C 1 81 LYS N 1 81 LYS CA 1 81 LYS C -150.00 -90.00 -135.07 -151.32 -100.66 1.32 13 0 "[ . 1 .]" 96 . 1 83 GLY C 1 84 GLU N 1 84 GLU CA 1 84 GLU C -150.00 -90.00 -136.94 -150.17 -150.22 0.22 1 0 "[ . 1 .]" 97 . 1 84 GLU C 1 85 ILE N 1 85 ILE CA 1 85 ILE C -150.00 -90.00 -103.95 -107.63 -114.54 0.18 6 0 "[ . 1 .]" 98 . 1 85 ILE C 1 86 TYR N 1 86 TYR CA 1 86 TYR C -150.00 -90.00 -143.42 -140.25 -141.75 0.51 1 0 "[ . 1 .]" 99 . 1 86 TYR C 1 87 CYS N 1 87 CYS CA 1 87 CYS C -102.00 -42.00 -93.23 -102.19 -67.25 0.19 4 0 "[ . 1 .]" 100 . 1 87 CYS N 1 87 CYS CA 1 87 CYS C 1 88 LYS N 140.00 -160.00 165.50 162.90 158.28 . . 0 "[ . 1 .]" 101 . 1 87 CYS C 1 88 LYS N 1 88 LYS CA 1 88 LYS C -72.00 -12.00 -71.46 -72.62 -65.44 0.62 11 0 "[ . 1 .]" 102 . 1 88 LYS N 1 88 LYS CA 1 88 LYS C 1 89 GLY N -56.00 4.00 -25.57 -27.55 -32.07 . . 0 "[ . 1 .]" 103 . 1 89 GLY C 1 90 CYS N 1 90 CYS CA 1 90 CYS C -110.00 -50.00 -86.95 -91.73 -80.89 . . 0 "[ . 1 .]" 104 . 1 90 CYS C 1 91 TYR N 1 91 TYR CA 1 91 TYR C -88.00 -28.00 -84.80 -80.20 -83.23 0.02 6 0 "[ . 1 .]" 105 . 1 90 CYS N 1 90 CYS CA 1 90 CYS C 1 91 TYR N -58.00 2.00 -17.94 -22.55 -26.54 . . 0 "[ . 1 .]" 106 . 1 91 TYR N 1 91 TYR CA 1 91 TYR C 1 92 ALA N -56.00 4.00 -28.40 -37.59 -15.08 . . 0 "[ . 1 .]" stop_ save_
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