NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
369910 | 1bhu | 4217 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1bhu save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 52 _TA_constraint_stats_list.Viol_count 12 _TA_constraint_stats_list.Viol_total 20.74 _TA_constraint_stats_list.Viol_max 3.61 _TA_constraint_stats_list.Viol_rms 0.94 _TA_constraint_stats_list.Viol_average_all_restraints 0.40 _TA_constraint_stats_list.Viol_average_violations_only 1.73 _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 3 SER C 1 4 CYS N 1 4 CYS CA 1 4 CYS C -90.00 -40.00 -64.99 -64.99 -64.99 . . 0 "[ ]" 2 . 1 7 GLY C 1 8 SER N 1 8 SER CA 1 8 SER C -160.00 -80.00 -152.33 -152.33 -152.33 . . 0 "[ ]" 3 . 1 9 LEU C 1 10 CYS N 1 10 CYS CA 1 10 CYS C -90.00 -40.00 -78.79 -78.79 -78.79 . . 0 "[ ]" 4 . 1 10 CYS C 1 11 THR N 1 11 THR CA 1 11 THR C -170.00 -70.00 -77.23 -77.23 -77.23 . . 0 "[ ]" 5 . 1 11 THR C 1 12 TYR N 1 12 TYR CA 1 12 TYR C -160.00 -80.00 -160.16 -160.16 -160.16 0.16 1 0 "[ ]" 6 . 1 17 LEU C 1 18 SER N 1 18 SER CA 1 18 SER C -160.00 -80.00 -98.65 -98.65 -98.65 . . 0 "[ ]" 7 . 1 20 ALA C 1 21 ARG N 1 21 ARG CA 1 21 ARG C -90.00 -40.00 -79.00 -79.00 -79.00 . . 0 "[ ]" 8 . 1 21 ARG C 1 22 THR N 1 22 THR CA 1 22 THR C -160.00 -80.00 -128.65 -128.65 -128.65 . . 0 "[ ]" 9 . 1 23 VAL C 1 24 ILE N 1 24 ILE CA 1 24 ILE C -160.00 -80.00 -133.11 -133.11 -133.11 . . 0 "[ ]" 10 . 1 27 SER C 1 28 ASP N 1 28 ASP CA 1 28 ASP C -90.00 -40.00 -69.94 -69.94 -69.94 . . 0 "[ ]" 11 . 1 30 GLU C 1 31 LYS N 1 31 LYS CA 1 31 LYS C -90.00 -40.00 -88.85 -88.85 -88.85 . . 0 "[ ]" 12 . 1 36 GLY C 1 37 VAL N 1 37 VAL CA 1 37 VAL C -160.00 -80.00 -162.55 -162.55 -162.55 2.55 1 0 "[ ]" 13 . 1 38 LYS C 1 39 LEU N 1 39 LEU CA 1 39 LEU C -160.00 -80.00 -95.51 -95.51 -95.51 . . 0 "[ ]" 14 . 1 41 ALA C 1 42 SER N 1 42 SER CA 1 42 SER C -100.00 -30.00 -54.57 -54.57 -54.57 . . 0 "[ ]" 15 . 1 46 PHE C 1 47 ALA N 1 47 ALA CA 1 47 ALA C -160.00 -80.00 -100.17 -100.17 -100.17 . . 0 "[ ]" 16 . 1 48 ASN C 1 49 GLY N 1 49 GLY CA 1 49 GLY C -90.00 -40.00 -78.29 -78.29 -78.29 . . 0 "[ ]" 17 . 1 51 HIS C 1 52 PHE N 1 52 PHE CA 1 52 PHE C -110.00 -20.00 -16.94 -16.94 -16.94 3.06 1 0 "[ ]" 18 . 1 53 THR C 1 54 LEU N 1 54 LEU CA 1 54 LEU C -160.00 -80.00 -84.93 -84.93 -84.93 . . 0 "[ ]" 19 . 1 54 LEU C 1 55 ARG N 1 55 ARG CA 1 55 ARG C -170.00 -70.00 -96.56 -96.56 -96.56 . . 0 "[ ]" 20 . 1 61 LYS C 1 62 VAL N 1 62 VAL CA 1 62 VAL C -160.00 -80.00 -78.96 -78.96 -78.96 1.04 1 0 "[ ]" 21 . 1 62 VAL C 1 63 THR N 1 63 THR CA 1 63 THR C -160.00 -80.00 -79.50 -79.50 -79.50 0.50 1 0 "[ ]" 22 . 1 63 THR C 1 64 CYS N 1 64 CYS CA 1 64 CYS C -160.00 -80.00 -84.38 -84.38 -84.38 . . 0 "[ ]" 23 . 1 64 CYS C 1 65 VAL N 1 65 VAL CA 1 65 VAL C -160.00 -80.00 -79.14 -79.14 -79.14 0.86 1 0 "[ ]" 24 . 1 68 PRO C 1 69 CYS N 1 69 CYS CA 1 69 CYS C -160.00 -80.00 -108.22 -108.22 -108.22 . . 0 "[ ]" 25 . 1 69 CYS C 1 70 TYR N 1 70 TYR CA 1 70 TYR C -90.00 -40.00 -80.19 -80.19 -80.19 . . 0 "[ ]" 26 . 1 72 TYR C 1 73 ALA N 1 73 ALA CA 1 73 ALA C -160.00 -80.00 -141.29 -141.29 -141.29 . . 0 "[ ]" 27 . 1 74 THR C 1 75 VAL N 1 75 VAL CA 1 75 VAL C -160.00 -80.00 -113.13 -113.13 -113.13 . . 0 "[ ]" 28 . 1 76 GLY C 1 77 LYS N 1 77 LYS CA 1 77 LYS C -160.00 -80.00 -77.09 -77.09 -77.09 2.91 1 0 "[ ]" 29 . 1 77 LYS C 1 78 VAL N 1 78 VAL CA 1 78 VAL C -160.00 -80.00 -130.79 -130.79 -130.79 . . 0 "[ ]" 30 . 1 78 VAL C 1 79 ALA N 1 79 ALA CA 1 79 ALA C -90.00 -40.00 -50.82 -50.82 -50.82 . . 0 "[ ]" 31 . 1 83 GLN C 1 84 LEU N 1 84 LEU CA 1 84 LEU C -160.00 -80.00 -120.75 -120.75 -120.75 . . 0 "[ ]" 32 . 1 84 LEU C 1 85 ARG N 1 85 ARG CA 1 85 ARG C -105.00 -25.00 -77.71 -77.71 -77.71 . . 0 "[ ]" 33 . 1 93 THR C 1 94 VAL N 1 94 VAL CA 1 94 VAL C -160.00 -80.00 -109.81 -109.81 -109.81 . . 0 "[ ]" 34 . 1 94 VAL C 1 95 THR N 1 95 THR CA 1 95 THR C -160.00 -80.00 -85.85 -85.85 -85.85 . . 0 "[ ]" 35 . 1 95 THR C 1 96 VAL N 1 96 VAL CA 1 96 VAL C -160.00 -80.00 -159.20 -159.20 -159.20 . . 0 "[ ]" 36 . 1 99 ASP C 1 100 LEU N 1 100 LEU CA 1 100 LEU C -160.00 -80.00 -119.88 -119.88 -119.88 . . 0 "[ ]" 37 . 1 8 SER N 1 8 SER CA 1 8 SER CB 1 8 SER OG -90.00 -30.00 -76.17 -76.17 -76.17 . . 0 "[ ]" 38 . 1 12 TYR N 1 12 TYR CA 1 12 TYR CB 1 12 TYR CG 30.00 90.00 58.53 58.53 58.53 . . 0 "[ ]" 39 . 1 13 SER N 1 13 SER CA 1 13 SER CB 1 13 SER OG 30.00 90.00 89.47 89.47 89.47 . . 0 "[ ]" 40 . 1 21 ARG N 1 21 ARG CA 1 21 ARG CB 1 21 ARG CG 30.00 90.00 63.73 63.73 63.73 . . 0 "[ ]" 41 . 1 28 ASP N 1 28 ASP CA 1 28 ASP CB 1 28 ASP CG -90.00 -30.00 -91.76 -91.76 -91.76 1.76 1 0 "[ ]" 42 . 1 35 ASP N 1 35 ASP CA 1 35 ASP CB 1 35 ASP CG -90.00 -30.00 -93.61 -93.61 -93.61 3.61 1 0 "[ ]" 43 . 1 46 PHE N 1 46 PHE CA 1 46 PHE CB 1 46 PHE CG 30.00 90.00 58.58 58.58 58.58 . . 0 "[ ]" 44 . 1 48 ASN N 1 48 ASN CA 1 48 ASN CB 1 48 ASN CG 130.00 -130.00 -129.48 -129.48 -129.48 0.52 1 0 "[ ]" 45 . 1 54 LEU N 1 54 LEU CA 1 54 LEU CB 1 54 LEU CG 10.00 110.00 113.14 113.14 113.14 3.14 1 0 "[ ]" 46 . 1 55 ARG N 1 55 ARG CA 1 55 ARG CB 1 55 ARG CG -90.00 -30.00 -81.61 -81.61 -81.61 . . 0 "[ ]" 47 . 1 70 TYR N 1 70 TYR CA 1 70 TYR CB 1 70 TYR CG -90.00 -30.00 -59.93 -59.93 -59.93 . . 0 "[ ]" 48 . 1 71 GLN N 1 71 GLN CA 1 71 GLN CB 1 71 GLN CG -90.00 -30.00 -90.63 -90.63 -90.63 0.63 1 0 "[ ]" 49 . 1 72 TYR N 1 72 TYR CA 1 72 TYR CB 1 72 TYR CG 30.00 90.00 83.34 83.34 83.34 . . 0 "[ ]" 50 . 1 84 LEU N 1 84 LEU CA 1 84 LEU CB 1 84 LEU CG 30.00 90.00 86.46 86.46 86.46 . . 0 "[ ]" 51 . 1 85 ARG N 1 85 ARG CA 1 85 ARG CB 1 85 ARG CG 30.00 90.00 62.84 62.84 62.84 . . 0 "[ ]" 52 . 1 99 ASP N 1 99 ASP CA 1 99 ASP CB 1 99 ASP CG 130.00 -130.00 148.81 148.81 148.81 . . 0 "[ ]" stop_ save_
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