NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
378768 | 1ho6 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1ho6 save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 32 _TA_constraint_stats_list.Viol_count 12 _TA_constraint_stats_list.Viol_total 299.71 _TA_constraint_stats_list.Viol_max 4.29 _TA_constraint_stats_list.Viol_rms 0.53 _TA_constraint_stats_list.Viol_average_all_restraints 0.09 _TA_constraint_stats_list.Viol_average_violations_only 2.50 _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 2 DG P 1 2 DG O5' 1 2 DG C5' 1 2 DG C4' 135.00 -135.00 -173.32 -170.95 -179.54 . . 0 "[ . 1]" 2 . 1 3 DA P 1 3 DA O5' 1 3 DA C5' 1 3 DA C4' 135.00 -135.00 -177.69 170.96 -168.22 . . 0 "[ . 1]" 3 . 1 4 DC P 1 4 DC O5' 1 4 DC C5' 1 4 DC C4' 120.00 -120.00 168.74 173.11 171.97 . . 0 "[ . 1]" 4 . 1 5 DT P 1 5 DT O5' 1 5 DT C5' 1 5 DT C4' 135.00 -135.00 167.00 142.35 176.45 . . 0 "[ . 1]" 5 . 1 6 DT P 1 6 DT O5' 1 6 DT C5' 1 6 DT C4' 120.00 -120.00 151.73 141.54 176.73 . . 0 "[ . 1]" 6 . 1 7 DC P 1 7 DC O5' 1 7 DC C5' 1 7 DC C4' 120.00 -120.00 163.49 117.90 -119.18 2.10 2 0 "[ . 1]" 7 . 1 8 DG P 1 8 DG O5' 1 8 DG C5' 1 8 DG C4' 120.00 -120.00 -165.71 -139.40 -141.07 . . 0 "[ . 1]" 8 . 1 10 UAR P 1 10 UAR O5' 1 10 UAR C5' 1 10 UAR C4' 135.00 -135.00 172.95 170.64 170.24 . . 0 "[ . 1]" 9 . 1 11 CAR P 1 11 CAR O5' 1 11 CAR C5' 1 11 CAR C4' 135.00 -135.00 171.47 174.20 171.52 . . 0 "[ . 1]" 10 . 1 12 CAR P 1 12 CAR O5' 1 12 CAR C5' 1 12 CAR C4' 135.00 -135.00 174.32 171.17 178.96 . . 0 "[ . 1]" 11 . 1 1 DG O5' 1 1 DG C5' 1 1 DG C4' 1 1 DG C3' 20.00 100.00 61.95 63.57 62.61 . . 0 "[ . 1]" 12 . 1 2 DG O5' 1 2 DG C5' 1 2 DG C4' 1 2 DG C3' 40.00 80.00 62.43 53.74 67.31 . . 0 "[ . 1]" 13 . 1 3 DA O5' 1 3 DA C5' 1 3 DA C4' 1 3 DA C3' 40.00 80.00 57.00 46.84 64.82 . . 0 "[ . 1]" 14 . 1 4 DC O5' 1 4 DC C5' 1 4 DC C4' 1 4 DC C3' 40.00 80.00 61.31 56.26 69.06 . . 0 "[ . 1]" 15 . 1 5 DT O5' 1 5 DT C5' 1 5 DT C4' 1 5 DT C3' 40.00 80.00 60.24 55.86 63.95 . . 0 "[ . 1]" 16 . 1 6 DT O5' 1 6 DT C5' 1 6 DT C4' 1 6 DT C3' 20.00 100.00 76.37 81.07 76.53 . . 0 "[ . 1]" 17 . 1 7 DC O5' 1 7 DC C5' 1 7 DC C4' 1 7 DC C3' 20.00 100.00 64.23 67.67 66.91 . . 0 "[ . 1]" 18 . 1 9 GAO O5' 1 9 GAO C5' 1 9 GAO C4' 1 9 GAO C3' 30.00 90.00 62.12 42.13 83.09 . . 0 "[ . 1]" 19 . 1 10 UAR O5' 1 10 UAR C5' 1 10 UAR C4' 1 10 UAR C3' 30.00 90.00 59.71 61.36 60.18 . . 0 "[ . 1]" 20 . 1 11 CAR O5' 1 11 CAR C5' 1 11 CAR C4' 1 11 CAR C3' 30.00 90.00 58.47 56.70 59.51 . . 0 "[ . 1]" 21 . 1 12 CAR O5' 1 12 CAR C5' 1 12 CAR C4' 1 12 CAR C3' 30.00 90.00 56.05 56.06 55.54 . . 0 "[ . 1]" 22 . 1 1 DG C4' 1 1 DG C3' 1 1 DG O3' 1 2 DG P -170.00 -70.00 -166.21 -174.29 -155.05 4.29 6 0 "[ . 1]" 23 . 1 2 DG C4' 1 2 DG C3' 1 2 DG O3' 1 3 DA P -170.00 -70.00 -163.74 -156.64 -164.97 3.57 9 0 "[ . 1]" 24 . 1 3 DA C4' 1 3 DA C3' 1 3 DA O3' 1 4 DC P -170.00 -70.00 -160.27 -160.84 -166.01 . . 0 "[ . 1]" 25 . 1 4 DC C4' 1 4 DC C3' 1 4 DC O3' 1 5 DT P -170.00 -70.00 -151.25 -132.43 -148.54 . . 0 "[ . 1]" 26 . 1 5 DT C4' 1 5 DT C3' 1 5 DT O3' 1 6 DT P 140.00 -20.00 -148.85 -146.25 -151.34 . . 0 "[ . 1]" 27 . 1 6 DT C4' 1 6 DT C3' 1 6 DT O3' 1 7 DC P 140.00 -20.00 -140.35 -153.14 -166.02 . . 0 "[ . 1]" 28 . 1 7 DC C4' 1 7 DC C3' 1 7 DC O3' 1 8 DG P 140.00 -20.00 -102.24 177.24 -64.64 . . 0 "[ . 1]" 29 . 1 8 DG C4' 1 8 DG C3' 1 8 DG O3' 1 9 GAO P 140.00 -20.00 -158.30 -123.36 -158.03 . . 0 "[ . 1]" 30 . 1 9 GAO C4' 1 9 GAO C3' 1 9 GAO O3' 1 10 UAR P 120.00 -140.00 176.45 -179.55 179.01 . . 0 "[ . 1]" 31 . 1 10 UAR C4' 1 10 UAR C3' 1 10 UAR O3' 1 11 CAR P 120.00 -140.00 -173.50 -174.63 -174.92 . . 0 "[ . 1]" 32 . 1 11 CAR C4' 1 11 CAR C3' 1 11 CAR O3' 1 12 CAR P 120.00 -140.00 -173.25 -173.54 -174.29 . . 0 "[ . 1]" stop_ save_ save_distance_constraint_statistics_2 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 60 _TA_constraint_stats_list.Viol_count 125 _TA_constraint_stats_list.Viol_total 1475.12 _TA_constraint_stats_list.Viol_max 3.67 _TA_constraint_stats_list.Viol_rms 0.60 _TA_constraint_stats_list.Viol_average_all_restraints 0.25 _TA_constraint_stats_list.Viol_average_violations_only 1.18 _TA_constraint_stats_list.Cutoff_violation_report 5.00 _TA_constraint_stats_list.Details . 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 1 DG C4' 1 1 DG O4' 1 1 DG C1' 1 1 DG C2' -11.30 8.70 -0.24 -3.86 7.94 . . 0 "[ . 1]" 2 . 1 2 DG C4' 1 2 DG O4' 1 2 DG C1' 1 2 DG C2' -11.30 8.70 -0.68 9.05 -3.19 1.40 7 0 "[ . 1]" 3 . 1 3 DA C4' 1 3 DA O4' 1 3 DA C1' 1 3 DA C2' -11.30 8.70 1.87 -5.78 7.50 . . 0 "[ . 1]" 4 . 1 4 DC C4' 1 4 DC O4' 1 4 DC C1' 1 4 DC C2' -11.30 8.70 -2.65 -11.49 3.29 0.19 10 0 "[ . 1]" 5 . 1 5 DT C4' 1 5 DT O4' 1 5 DT C1' 1 5 DT C2' -11.30 8.70 -2.08 -5.21 0.34 . . 0 "[ . 1]" 6 . 1 6 DT C4' 1 6 DT O4' 1 6 DT C1' 1 6 DT C2' -37.50 -17.50 -17.12 -16.13 -16.65 1.89 2 0 "[ . 1]" 7 . 1 7 DC C4' 1 7 DC O4' 1 7 DC C1' 1 7 DC C2' -37.50 -17.50 -19.74 -18.82 -19.93 0.82 2 0 "[ . 1]" 8 . 1 8 DG C4' 1 8 DG O4' 1 8 DG C1' 1 8 DG C2' -37.50 -17.50 -18.37 -21.44 -23.65 1.30 2 0 "[ . 1]" 9 . 1 9 GAO C4' 1 9 GAO O4' 1 9 GAO C1' 1 9 GAO C2' -45.20 -25.20 -29.93 -33.67 -26.24 . . 0 "[ . 1]" 10 . 1 10 UAR C4' 1 10 UAR O4' 1 10 UAR C1' 1 10 UAR C2' -45.20 -25.20 -29.54 -28.10 -29.21 . . 0 "[ . 1]" 11 . 1 11 CAR C4' 1 11 CAR O4' 1 11 CAR C1' 1 11 CAR C2' -45.20 -25.20 -31.28 -33.56 -29.13 . . 0 "[ . 1]" 12 . 1 12 CAR C4' 1 12 CAR O4' 1 12 CAR C1' 1 12 CAR C2' -45.20 -25.20 -30.95 -28.11 -29.84 . . 0 "[ . 1]" 13 . 1 1 DG O4' 1 1 DG C1' 1 1 DG C2' 1 1 DG C3' -30.70 -10.70 -16.75 -13.32 -14.22 . . 0 "[ . 1]" 14 . 1 2 DG O4' 1 2 DG C1' 1 2 DG C2' 1 2 DG C3' -30.70 -10.70 -16.73 -26.65 -8.79 1.91 8 0 "[ . 1]" 15 . 1 3 DA O4' 1 3 DA C1' 1 3 DA C2' 1 3 DA C3' -30.70 -10.70 -20.28 -16.54 -20.82 . . 0 "[ . 1]" 16 . 1 4 DC O4' 1 4 DC C1' 1 4 DC C2' 1 4 DC C3' -30.70 -10.70 -14.66 -15.20 -16.40 1.17 8 0 "[ . 1]" 17 . 1 5 DT O4' 1 5 DT C1' 1 5 DT C2' 1 5 DT C3' -30.70 -10.70 -13.79 -14.41 -15.29 . . 0 "[ . 1]" 18 . 1 6 DT O4' 1 6 DT C1' 1 6 DT C2' 1 6 DT C3' 26.80 46.80 25.19 24.45 24.06 3.01 10 0 "[ . 1]" 19 . 1 7 DC O4' 1 7 DC C1' 1 7 DC C2' 1 7 DC C3' 26.80 46.80 25.47 23.70 26.95 3.10 2 0 "[ . 1]" 20 . 1 8 DG O4' 1 8 DG C1' 1 8 DG C2' 1 8 DG C3' 26.80 46.80 25.98 24.81 27.86 1.99 8 0 "[ . 1]" 21 . 1 9 GAO O4' 1 9 GAO C1' 1 9 GAO C2' 1 9 GAO C3' 11.80 31.80 21.41 26.63 23.80 . . 0 "[ . 1]" 22 . 1 10 UAR O4' 1 10 UAR C1' 1 10 UAR C2' 1 10 UAR C3' 11.80 31.80 19.07 15.04 22.12 . . 0 "[ . 1]" 23 . 1 11 CAR O4' 1 11 CAR C1' 1 11 CAR C2' 1 11 CAR C3' 11.80 31.80 21.91 23.11 22.06 . . 0 "[ . 1]" 24 . 1 12 CAR O4' 1 12 CAR C1' 1 12 CAR C2' 1 12 CAR C3' 11.80 31.80 18.51 13.35 21.71 . . 0 "[ . 1]" 25 . 1 1 DG C1' 1 1 DG C2' 1 1 DG C3' 1 1 DG C4' 24.80 44.80 26.39 23.98 31.84 0.82 9 0 "[ . 1]" 26 . 1 2 DG C1' 1 2 DG C2' 1 2 DG C3' 1 2 DG C4' 24.80 44.80 26.77 29.15 27.79 2.42 9 0 "[ . 1]" 27 . 1 3 DA C1' 1 3 DA C2' 1 3 DA C3' 1 3 DA C4' 24.80 44.80 29.99 27.57 31.96 . . 0 "[ . 1]" 28 . 1 4 DC C1' 1 4 DC C2' 1 4 DC C3' 1 4 DC C4' 24.80 44.80 25.38 26.09 25.44 0.99 9 0 "[ . 1]" 29 . 1 5 DT C1' 1 5 DT C2' 1 5 DT C3' 1 5 DT C4' 24.80 44.80 23.33 21.13 25.63 3.67 5 0 "[ . 1]" 30 . 1 6 DT C1' 1 6 DT C2' 1 6 DT C3' 1 6 DT C4' -42.00 -22.00 -23.03 -26.54 -19.73 2.27 5 0 "[ . 1]" 31 . 1 7 DC C1' 1 7 DC C2' 1 7 DC C3' 1 7 DC C4' -42.00 -22.00 -21.02 -22.74 -19.05 2.95 1 0 "[ . 1]" 32 . 1 8 DG C1' 1 8 DG C2' 1 8 DG C3' 1 8 DG C4' -42.00 -22.00 -23.04 -27.73 -20.12 1.88 8 0 "[ . 1]" 33 . 1 9 GAO C1' 1 9 GAO C2' 1 9 GAO C3' 1 9 GAO C4' -10.00 10.00 -5.42 -9.98 1.86 . . 0 "[ . 1]" 34 . 1 10 UAR C1' 1 10 UAR C2' 1 10 UAR C3' 1 10 UAR C4' -10.00 10.00 -2.24 -0.62 -1.46 . . 0 "[ . 1]" 35 . 1 11 CAR C1' 1 11 CAR C2' 1 11 CAR C3' 1 11 CAR C4' -10.00 10.00 -4.97 -8.44 -1.79 . . 0 "[ . 1]" 36 . 1 12 CAR C1' 1 12 CAR C2' 1 12 CAR C3' 1 12 CAR C4' -10.00 10.00 0.01 0.70 -1.91 . . 0 "[ . 1]" 37 . 1 1 DG C2' 1 1 DG C3' 1 1 DG C4' 1 1 DG O4' -45.60 -25.60 -27.05 -28.52 -25.09 0.51 10 0 "[ . 1]" 38 . 1 2 DG C2' 1 2 DG C3' 1 2 DG C4' 1 2 DG O4' -45.60 -25.60 -27.71 -25.60 -26.95 1.26 2 0 "[ . 1]" 39 . 1 3 DA C2' 1 3 DA C3' 1 3 DA C4' 1 3 DA O4' -45.60 -25.60 -29.36 -32.42 -26.76 . . 0 "[ . 1]" 40 . 1 4 DC C2' 1 4 DC C3' 1 4 DC C4' 1 4 DC O4' -45.60 -25.60 -27.60 -33.92 -24.23 1.37 1 0 "[ . 1]" 41 . 1 5 DT C2' 1 5 DT C3' 1 5 DT C4' 1 5 DT O4' -45.60 -25.60 -24.75 -26.32 -23.60 2.00 6 0 "[ . 1]" 42 . 1 6 DT C2' 1 6 DT C3' 1 6 DT C4' 1 6 DT O4' 5.10 25.10 12.96 13.80 11.71 . . 0 "[ . 1]" 43 . 1 7 DC C2' 1 7 DC C3' 1 7 DC C4' 1 7 DC O4' 5.10 25.10 9.37 10.61 10.01 0.41 1 0 "[ . 1]" 44 . 1 8 DG C2' 1 8 DG C3' 1 8 DG C4' 1 8 DG O4' 5.10 25.10 12.24 14.58 13.43 . . 0 "[ . 1]" 45 . 1 9 GAO C2' 1 9 GAO C3' 1 9 GAO C4' 1 9 GAO O4' -31.80 -11.80 -12.28 -10.46 -10.77 1.87 2 0 "[ . 1]" 46 . 1 10 UAR C2' 1 10 UAR C3' 1 10 UAR C4' 1 10 UAR O4' -31.80 -11.80 -15.32 -19.60 -12.78 . . 0 "[ . 1]" 47 . 1 11 CAR C2' 1 11 CAR C3' 1 11 CAR C4' 1 11 CAR O4' -31.80 -11.80 -13.53 -11.64 -13.42 0.49 4 0 "[ . 1]" 48 . 1 12 CAR C2' 1 12 CAR C3' 1 12 CAR C4' 1 12 CAR O4' -31.80 -11.80 -18.54 -22.40 -15.29 . . 0 "[ . 1]" 49 . 1 1 DG C3' 1 1 DG C4' 1 1 DG O4' 1 1 DG C1' 12.80 32.80 17.05 18.77 18.04 0.49 3 0 "[ . 1]" 50 . 1 2 DG C3' 1 2 DG C4' 1 2 DG O4' 1 2 DG C1' 12.80 32.80 17.75 9.58 24.64 3.22 2 0 "[ . 1]" 51 . 1 3 DA C3' 1 3 DA C4' 1 3 DA O4' 1 3 DA C1' 12.80 32.80 17.25 21.07 18.11 0.65 9 0 "[ . 1]" 52 . 1 4 DC C3' 1 4 DC C4' 1 4 DC O4' 1 4 DC C1' 12.80 32.80 18.94 21.73 19.21 . . 0 "[ . 1]" 53 . 1 5 DT C3' 1 5 DT C4' 1 5 DT O4' 1 5 DT C1' 12.80 32.80 16.86 16.06 15.23 . . 0 "[ . 1]" 54 . 1 6 DT C3' 1 6 DT C4' 1 6 DT O4' 1 6 DT C1' -2.30 17.70 2.63 -0.72 10.78 . . 0 "[ . 1]" 55 . 1 7 DC C3' 1 7 DC C4' 1 7 DC O4' 1 7 DC C1' -2.30 17.70 6.54 3.44 12.34 . . 0 "[ . 1]" 56 . 1 8 DG C3' 1 8 DG C4' 1 8 DG O4' 1 8 DG C1' -2.30 17.70 3.84 -1.29 10.37 . . 0 "[ . 1]" 57 . 1 9 GAO C3' 1 9 GAO C4' 1 9 GAO O4' 1 9 GAO C1' 25.20 45.20 26.44 27.28 26.02 0.57 10 0 "[ . 1]" 58 . 1 10 UAR C3' 1 10 UAR C4' 1 10 UAR O4' 1 10 UAR C1' 25.20 45.20 28.16 25.97 31.36 . . 0 "[ . 1]" 59 . 1 11 CAR C3' 1 11 CAR C4' 1 11 CAR O4' 1 11 CAR C1' 25.20 45.20 28.08 26.65 29.65 . . 0 "[ . 1]" 60 . 1 12 CAR C3' 1 12 CAR C4' 1 12 CAR O4' 1 12 CAR C1' 25.20 45.20 31.03 31.66 30.69 . . 0 "[ . 1]" stop_ save_
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