NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
402763 | 1wfu | 10006 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1wfu save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 56 _TA_constraint_stats_list.Viol_count 95 _TA_constraint_stats_list.Viol_total 788.08 _TA_constraint_stats_list.Viol_max 1.85 _TA_constraint_stats_list.Viol_rms 0.15 _TA_constraint_stats_list.Viol_average_all_restraints 0.04 _TA_constraint_stats_list.Viol_average_violations_only 0.41 _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 13 VAL C 1 14 VAL N 1 14 VAL CA 1 14 VAL C -134.00 -74.00 -102.24 -109.48 -115.31 . . 0 "[ . 1 . 2]" 2 PSI 1 14 VAL N 1 14 VAL CA 1 14 VAL C 1 15 PRO N 101.00 161.00 122.43 127.53 124.03 . . 0 "[ . 1 . 2]" 3 PSI 1 15 PRO N 1 15 PRO CA 1 15 PRO C 1 16 LEU N 106.00 166.00 166.56 166.25 167.71 1.71 5 0 "[ . 1 . 2]" 4 PHI 1 32 ILE C 1 33 GLU N 1 33 GLU CA 1 33 GLU C -140.00 -80.00 -83.36 -83.29 -83.46 . . 0 "[ . 1 . 2]" 5 PSI 1 33 GLU N 1 33 GLU CA 1 33 GLU C 1 34 LEU N 97.00 157.00 139.40 130.28 147.87 . . 0 "[ . 1 . 2]" 6 PHI 1 33 GLU C 1 34 LEU N 1 34 LEU CA 1 34 LEU C -145.00 -85.00 -141.43 -144.86 -134.76 . . 0 "[ . 1 . 2]" 7 PSI 1 34 LEU N 1 34 LEU CA 1 34 LEU C 1 35 TYR N 118.00 178.00 140.01 128.87 154.13 . . 0 "[ . 1 . 2]" 8 PHI 1 34 LEU C 1 35 TYR N 1 35 TYR CA 1 35 TYR C -152.00 -92.00 -147.63 -145.05 -148.25 0.89 13 0 "[ . 1 . 2]" 9 PSI 1 35 TYR N 1 35 TYR CA 1 35 TYR C 1 36 TRP N 113.00 173.00 122.43 118.77 117.86 . . 0 "[ . 1 . 2]" 10 PHI 1 52 LEU C 1 53 ARG N 1 53 ARG CA 1 53 ARG C -136.00 -76.00 -95.48 -108.30 -80.31 . . 0 "[ . 1 . 2]" 11 PSI 1 53 ARG N 1 53 ARG CA 1 53 ARG C 1 54 PHE N 105.00 165.00 145.98 145.00 140.63 . . 0 "[ . 1 . 2]" 12 PHI 1 53 ARG C 1 54 PHE N 1 54 PHE CA 1 54 PHE C -138.00 -78.00 -133.08 -139.85 -119.88 1.85 17 0 "[ . 1 . 2]" 13 PSI 1 54 PHE N 1 54 PHE CA 1 54 PHE C 1 55 SER N 112.00 172.00 115.62 115.74 115.02 0.76 5 0 "[ . 1 . 2]" 14 PHI 1 54 PHE C 1 55 SER N 1 55 SER CA 1 55 SER C -154.00 -94.00 -117.03 -122.82 -106.41 . . 0 "[ . 1 . 2]" 15 PSI 1 55 SER N 1 55 SER CA 1 55 SER C 1 56 ILE N 101.00 161.00 124.42 112.02 139.82 . . 0 "[ . 1 . 2]" 16 PHI 1 55 SER C 1 56 ILE N 1 56 ILE CA 1 56 ILE C -150.00 -90.00 -103.33 -99.90 -102.42 . . 0 "[ . 1 . 2]" 17 PSI 1 56 ILE N 1 56 ILE CA 1 56 ILE C 1 57 GLU N 102.00 162.00 135.63 146.74 144.62 . . 0 "[ . 1 . 2]" 18 PHI 1 56 ILE C 1 57 GLU N 1 57 GLU CA 1 57 GLU C -154.00 -94.00 -126.12 -139.58 -106.29 . . 0 "[ . 1 . 2]" 19 PSI 1 57 GLU N 1 57 GLU CA 1 57 GLU C 1 58 GLU N 112.00 172.00 164.29 146.21 173.64 1.64 18 0 "[ . 1 . 2]" 20 PHI 1 69 ILE C 1 70 TYR N 1 70 TYR CA 1 70 TYR C -143.00 -83.00 -141.90 -143.18 -138.29 0.18 18 0 "[ . 1 . 2]" 21 PSI 1 70 TYR N 1 70 TYR CA 1 70 TYR C 1 71 THR N 94.00 154.00 144.66 141.11 150.07 . . 0 "[ . 1 . 2]" 22 PHI 1 70 TYR C 1 71 THR N 1 71 THR CA 1 71 THR C -152.00 -92.00 -150.97 -152.51 -147.36 0.51 6 0 "[ . 1 . 2]" 23 PSI 1 71 THR N 1 71 THR CA 1 71 THR C 1 72 GLY N 99.00 159.00 117.62 121.45 119.13 . . 0 "[ . 1 . 2]" 24 PHI 1 86 THR C 1 87 LEU N 1 87 LEU CA 1 87 LEU C -121.00 -61.00 -85.28 -85.38 -89.67 . . 0 "[ . 1 . 2]" 25 PSI 1 87 LEU N 1 87 LEU CA 1 87 LEU C 1 88 TYR N 96.00 156.00 144.05 138.20 148.72 . . 0 "[ . 1 . 2]" 26 PHI 1 87 LEU C 1 88 TYR N 1 88 TYR CA 1 88 TYR C -142.00 -82.00 -141.14 -139.73 -140.44 0.68 17 0 "[ . 1 . 2]" 27 PSI 1 88 TYR N 1 88 TYR CA 1 88 TYR C 1 89 LYS N 113.00 173.00 121.98 112.39 139.70 0.61 14 0 "[ . 1 . 2]" 28 PHI 1 88 TYR C 1 89 LYS N 1 89 LYS CA 1 89 LYS C -147.00 -87.00 -95.34 -91.21 -99.24 . . 0 "[ . 1 . 2]" 29 PSI 1 89 LYS N 1 89 LYS CA 1 89 LYS C 1 90 PHE N 116.00 176.00 136.40 131.28 145.45 . . 0 "[ . 1 . 2]" 30 PHI 1 89 LYS C 1 90 PHE N 1 90 PHE CA 1 90 PHE C -170.00 -110.00 -137.91 -133.56 -135.71 . . 0 "[ . 1 . 2]" 31 PSI 1 90 PHE N 1 90 PHE CA 1 90 PHE C 1 91 ARG N 122.00 -178.00 139.80 141.76 139.23 . . 0 "[ . 1 . 2]" 32 PHI 1 90 PHE C 1 91 ARG N 1 91 ARG CA 1 91 ARG C -168.00 -108.00 -118.31 -129.89 -109.34 . . 0 "[ . 1 . 2]" 33 PSI 1 91 ARG N 1 91 ARG CA 1 91 ARG C 1 92 LEU N 118.00 178.00 134.36 126.89 173.70 . . 0 "[ . 1 . 2]" 34 PHI 1 91 ARG C 1 92 LEU N 1 92 LEU CA 1 92 LEU C -151.00 -91.00 -96.86 -92.40 -94.19 0.45 20 0 "[ . 1 . 2]" 35 PSI 1 92 LEU N 1 92 LEU CA 1 92 LEU C 1 93 LYS N 91.00 151.00 125.57 126.55 123.97 . . 0 "[ . 1 . 2]" 36 PHI 1 92 LEU C 1 93 LYS N 1 93 LYS CA 1 93 LYS C -143.00 -83.00 -114.25 -125.40 -101.35 . . 0 "[ . 1 . 2]" 37 PSI 1 93 LYS N 1 93 LYS CA 1 93 LYS C 1 94 VAL N 99.00 159.00 148.36 147.59 146.25 . . 0 "[ . 1 . 2]" 38 PHI 1 93 LYS C 1 94 VAL N 1 94 VAL CA 1 94 VAL C -146.00 -86.00 -140.26 -146.78 -129.50 0.78 7 0 "[ . 1 . 2]" 39 PSI 1 94 VAL N 1 94 VAL CA 1 94 VAL C 1 95 THR N 98.00 158.00 144.11 138.21 152.96 . . 0 "[ . 1 . 2]" 40 PHI 1 100 GLU C 1 101 TYR N 1 101 TYR CA 1 101 TYR C -158.00 -98.00 -157.67 -158.85 -155.61 0.85 19 0 "[ . 1 . 2]" 41 PSI 1 101 TYR N 1 101 TYR CA 1 101 TYR C 1 102 GLU N 120.00 180.00 152.70 153.08 149.81 . . 0 "[ . 1 . 2]" 42 PHI 1 101 TYR C 1 102 GLU N 1 102 GLU CA 1 102 GLU C -172.00 -112.00 -140.87 -159.50 -125.88 . . 0 "[ . 1 . 2]" 43 PSI 1 102 GLU N 1 102 GLU CA 1 102 GLU C 1 103 TYR N 132.00 -168.00 -179.27 161.88 -174.70 . . 0 "[ . 1 . 2]" 44 PHI 1 102 GLU C 1 103 TYR N 1 103 TYR CA 1 103 TYR C -150.00 -90.00 -133.88 -135.12 -136.13 . . 0 "[ . 1 . 2]" 45 PSI 1 103 TYR N 1 103 TYR CA 1 103 TYR C 1 104 SER N 117.00 177.00 145.66 150.48 148.47 . . 0 "[ . 1 . 2]" 46 PHI 1 103 TYR C 1 104 SER N 1 104 SER CA 1 104 SER C -153.00 -93.00 -93.88 -98.38 -91.68 1.32 16 0 "[ . 1 . 2]" 47 PSI 1 104 SER N 1 104 SER CA 1 104 SER C 1 105 PRO N 116.00 176.00 160.66 159.22 157.88 . . 0 "[ . 1 . 2]" 48 PSI 1 105 PRO N 1 105 PRO CA 1 105 PRO C 1 106 VAL N 95.00 155.00 119.65 114.86 122.34 . . 0 "[ . 1 . 2]" 49 PHI 1 106 VAL C 1 107 VAL N 1 107 VAL CA 1 107 VAL C -158.00 -98.00 -123.14 -132.72 -115.68 . . 0 "[ . 1 . 2]" 50 PSI 1 107 VAL N 1 107 VAL CA 1 107 VAL C 1 108 SER N 103.00 163.00 104.29 102.26 118.30 0.74 12 0 "[ . 1 . 2]" 51 PHI 1 107 VAL C 1 108 SER N 1 108 SER CA 1 108 SER C -132.00 -72.00 -85.64 -85.64 -86.22 . . 0 "[ . 1 . 2]" 52 PSI 1 108 SER N 1 108 SER CA 1 108 SER C 1 109 VAL N 103.00 163.00 126.32 116.58 138.51 . . 0 "[ . 1 . 2]" 53 PHI 1 108 SER C 1 109 VAL N 1 109 VAL CA 1 109 VAL C -162.00 -102.00 -134.59 -131.60 -133.97 . . 0 "[ . 1 . 2]" 54 PSI 1 109 VAL N 1 109 VAL CA 1 109 VAL C 1 110 ALA N 104.00 164.00 134.52 126.95 144.03 . . 0 "[ . 1 . 2]" 55 PHI 1 109 VAL C 1 110 ALA N 1 110 ALA CA 1 110 ALA C -136.00 -76.00 -101.93 -100.31 -103.36 . . 0 "[ . 1 . 2]" 56 PSI 1 110 ALA N 1 110 ALA CA 1 110 ALA C 1 111 THR N 102.00 162.00 126.11 121.63 132.85 . . 0 "[ . 1 . 2]" stop_ save_
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