NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
369040 | 1b2t | 4397 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1b2t save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 78 _TA_constraint_stats_list.Viol_count 217 _TA_constraint_stats_list.Viol_total 2231.74 _TA_constraint_stats_list.Viol_max 2.21 _TA_constraint_stats_list.Viol_rms 0.25 _TA_constraint_stats_list.Viol_average_all_restraints 0.07 _TA_constraint_stats_list.Viol_average_violations_only 0.51 _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 5 GLY C 1 6 VAL N 1 6 VAL CA 1 6 VAL C -135.00 -105.00 -117.97 -114.09 -115.88 0.30 9 0 "[ . 1 . 2]" 2 . 1 6 VAL C 1 7 THR N 1 7 THR CA 1 7 THR C -135.00 -105.00 -119.12 -132.84 -105.01 . . 0 "[ . 1 . 2]" 3 . 1 9 CYS C 1 10 ASN N 1 10 ASN CA 1 10 ASN C -180.00 0.00 -35.89 -43.19 -50.70 . . 0 "[ . 1 . 2]" 4 . 1 10 ASN C 1 11 ILE N 1 11 ILE CA 1 11 ILE C -135.00 -105.00 -133.49 -129.34 -131.85 0.29 10 0 "[ . 1 . 2]" 5 . 1 11 ILE C 1 12 THR N 1 12 THR CA 1 12 THR C -135.00 -105.00 -112.64 -134.43 -104.73 0.27 1 0 "[ . 1 . 2]" 6 . 1 12 THR C 1 13 CYS N 1 13 CYS CA 1 13 CYS C -180.00 0.00 -83.52 -78.76 -81.19 . . 0 "[ . 1 . 2]" 7 . 1 13 CYS C 1 14 SER N 1 14 SER CA 1 14 SER C -75.00 -45.00 -72.74 -75.49 -59.22 0.49 16 0 "[ . 1 . 2]" 8 . 1 17 THR C 1 18 SER N 1 18 SER CA 1 18 SER C -135.00 -105.00 -105.86 -106.57 -108.23 0.30 13 0 "[ . 1 . 2]" 9 . 1 18 SER C 1 19 LYS N 1 19 LYS CA 1 19 LYS C -180.00 0.00 -61.56 -78.24 -39.16 . . 0 "[ . 1 . 2]" 10 . 1 19 LYS C 1 20 ILE N 1 20 ILE CA 1 20 ILE C -180.00 0.00 -134.03 -157.20 -69.59 . . 0 "[ . 1 . 2]" 11 . 1 21 PRO C 1 22 VAL N 1 22 VAL CA 1 22 VAL C -75.00 -45.00 -62.00 -68.99 -52.78 . . 0 "[ . 1 . 2]" 12 . 1 22 VAL C 1 23 ALA N 1 23 ALA CA 1 23 ALA C -75.00 -45.00 -65.70 -68.91 -69.69 0.82 10 0 "[ . 1 . 2]" 13 . 1 23 ALA C 1 24 LEU N 1 24 LEU CA 1 24 LEU C -135.00 -105.00 -104.66 -104.56 -104.65 1.02 10 0 "[ . 1 . 2]" 14 . 1 25 LEU C 1 26 ILE N 1 26 ILE CA 1 26 ILE C -135.00 -105.00 -117.31 -122.75 -123.16 . . 0 "[ . 1 . 2]" 15 . 1 27 HIS C 1 28 TYR N 1 28 TYR CA 1 28 TYR C -135.00 -105.00 -127.33 -135.19 -112.51 0.19 10 0 "[ . 1 . 2]" 16 . 1 28 TYR C 1 29 GLN N 1 29 GLN CA 1 29 GLN C -180.00 0.00 -126.87 -157.07 -93.76 . . 0 "[ . 1 . 2]" 17 . 1 29 GLN C 1 30 GLN N 1 30 GLN CA 1 30 GLN C -180.00 0.00 -114.43 -112.76 -120.42 . . 0 "[ . 1 . 2]" 18 . 1 32 GLN C 1 33 ALA N 1 33 ALA CA 1 33 ALA C -75.00 -45.00 -67.59 -60.15 -63.19 0.39 5 0 "[ . 1 . 2]" 19 . 1 34 SER C 1 35 CYS N 1 35 CYS CA 1 35 CYS C -135.00 -105.00 -116.01 -135.24 -104.63 0.37 17 0 "[ . 1 . 2]" 20 . 1 37 LYS C 1 38 ARG N 1 38 ARG CA 1 38 ARG C -75.00 -45.00 -67.10 -74.81 -61.32 . . 0 "[ . 1 . 2]" 21 . 1 39 ALA C 1 40 ILE N 1 40 ILE CA 1 40 ILE C -135.00 -105.00 -117.44 -131.62 -106.88 . . 0 "[ . 1 . 2]" 22 . 1 40 ILE C 1 41 ILE N 1 41 ILE CA 1 41 ILE C -135.00 -105.00 -105.84 -104.70 -104.75 0.32 2 0 "[ . 1 . 2]" 23 . 1 41 ILE C 1 42 LEU N 1 42 LEU CA 1 42 LEU C -135.00 -105.00 -115.85 -106.27 -111.09 0.02 8 0 "[ . 1 . 2]" 24 . 1 42 LEU C 1 43 GLU N 1 43 GLU CA 1 43 GLU C -135.00 -105.00 -112.45 -124.96 -104.48 0.52 8 0 "[ . 1 . 2]" 25 . 1 43 GLU C 1 44 THR N 1 44 THR CA 1 44 THR C -135.00 -105.00 -104.58 -105.04 -104.23 0.77 3 0 "[ . 1 . 2]" 26 . 1 44 THR C 1 45 ARG N 1 45 ARG CA 1 45 ARG C -75.00 -45.00 -61.63 -75.01 -50.07 0.01 2 0 "[ . 1 . 2]" 27 . 1 45 ARG C 1 46 GLN N 1 46 GLN CA 1 46 GLN C -135.00 -105.00 -104.34 -104.23 -104.42 1.42 15 0 "[ . 1 . 2]" 28 . 1 47 HIS C 1 48 ARG N 1 48 ARG CA 1 48 ARG C -135.00 -105.00 -104.83 -107.37 -104.44 0.56 15 0 "[ . 1 . 2]" 29 . 1 48 ARG C 1 49 LEU N 1 49 LEU CA 1 49 LEU C -135.00 -105.00 -109.34 -131.86 -104.90 0.10 18 0 "[ . 1 . 2]" 30 . 1 49 LEU C 1 50 PHE N 1 50 PHE CA 1 50 PHE C -135.00 -105.00 -126.12 -135.07 -107.70 0.07 13 0 "[ . 1 . 2]" 31 . 1 51 CYS C 1 52 ALA N 1 52 ALA CA 1 52 ALA C -135.00 -105.00 -109.96 -107.25 -108.17 0.42 14 0 "[ . 1 . 2]" 32 . 1 56 GLU C 1 57 GLN N 1 57 GLN CA 1 57 GLN C -75.00 -45.00 -57.51 -58.53 -58.83 . . 0 "[ . 1 . 2]" 33 . 1 57 GLN C 1 58 TRP N 1 58 TRP CA 1 58 TRP C -75.00 -45.00 -50.69 -54.47 -44.82 0.18 10 0 "[ . 1 . 2]" 34 . 1 58 TRP C 1 59 VAL N 1 59 VAL CA 1 59 VAL C -150.00 -90.00 -88.29 -88.77 -87.79 2.21 10 0 "[ . 1 . 2]" 35 . 1 59 VAL C 1 60 LYS N 1 60 LYS CA 1 60 LYS C -75.00 -45.00 -63.09 -72.85 -52.31 . . 0 "[ . 1 . 2]" 36 . 1 60 LYS C 1 61 ASP N 1 61 ASP CA 1 61 ASP C -75.00 -45.00 -71.79 -75.62 -66.78 0.62 17 0 "[ . 1 . 2]" 37 . 1 61 ASP C 1 62 ALA N 1 62 ALA CA 1 62 ALA C -75.00 -45.00 -50.42 -48.43 -49.32 0.03 5 0 "[ . 1 . 2]" 38 . 1 62 ALA C 1 63 MET N 1 63 MET CA 1 63 MET C -75.00 -45.00 -70.11 -75.13 -66.53 0.13 14 0 "[ . 1 . 2]" 39 . 1 63 MET C 1 64 GLN N 1 64 GLN CA 1 64 GLN C -75.00 -45.00 -46.00 -45.86 -48.06 0.54 15 0 "[ . 1 . 2]" 40 . 1 64 GLN C 1 65 HIS N 1 65 HIS CA 1 65 HIS C -75.00 -45.00 -75.19 -75.85 -73.03 0.85 5 0 "[ . 1 . 2]" 41 . 1 65 HIS C 1 66 LEU N 1 66 LEU CA 1 66 LEU C -75.00 -45.00 -57.55 -65.79 -45.39 . . 0 "[ . 1 . 2]" 42 . 1 66 LEU C 1 67 ASP N 1 67 ASP CA 1 67 ASP C -75.00 -45.00 -64.61 -73.76 -44.78 0.22 10 0 "[ . 1 . 2]" 43 . 1 69 GLN C 1 70 ALA N 1 70 ALA CA 1 70 ALA C -75.00 -45.00 -60.10 -74.28 -46.30 . . 0 "[ . 1 . 2]" 44 . 1 75 ARG C 1 76 ASN N 1 76 ASN CA 1 76 ASN C -135.00 -105.00 -125.41 -123.01 -126.30 0.13 5 0 "[ . 1 . 2]" 45 . 1 59 VAL N 1 59 VAL CA 1 59 VAL CB 1 59 VAL CG1 150.00 -150.00 174.77 177.50 175.99 . . 0 "[ . 1 . 2]" 46 . 1 7 THR N 1 7 THR CA 1 7 THR CB 1 7 THR OG1 0.00 180.00 22.97 0.05 179.89 . . 0 "[ . 1 . 2]" 47 . 1 12 THR N 1 12 THR CA 1 12 THR CB 1 12 THR OG1 -180.00 0.00 -154.58 -179.11 -71.32 . . 0 "[ . 1 . 2]" 48 . 1 17 THR N 1 17 THR CA 1 17 THR CB 1 17 THR OG1 150.00 -150.00 -161.55 -175.28 -152.78 . . 0 "[ . 1 . 2]" 49 . 1 44 THR N 1 44 THR CA 1 44 THR CB 1 44 THR OG1 30.00 90.00 71.28 45.87 85.45 . . 0 "[ . 1 . 2]" 50 . 1 74 THR N 1 74 THR CA 1 74 THR CB 1 74 THR OG1 0.00 180.00 131.45 175.92 171.84 0.06 3 0 "[ . 1 . 2]" 51 . 1 11 ILE N 1 11 ILE CA 1 11 ILE CB 1 11 ILE CG1 150.00 -150.00 -169.29 -170.71 -172.84 . . 0 "[ . 1 . 2]" 52 . 1 20 ILE N 1 20 ILE CA 1 20 ILE CB 1 20 ILE CG1 -90.00 -30.00 -46.78 -39.26 -40.78 . . 0 "[ . 1 . 2]" 53 . 1 26 ILE N 1 26 ILE CA 1 26 ILE CB 1 26 ILE CG1 30.00 90.00 59.54 55.60 52.69 . . 0 "[ . 1 . 2]" 54 . 1 40 ILE N 1 40 ILE CA 1 40 ILE CB 1 40 ILE CG1 -90.00 -30.00 -66.17 -61.04 -62.67 . . 0 "[ . 1 . 2]" 55 . 1 41 ILE N 1 41 ILE CA 1 41 ILE CB 1 41 ILE CG1 -90.00 -30.00 -45.99 -59.96 -33.53 . . 0 "[ . 1 . 2]" 56 . 1 25 LEU CA 1 25 LEU CB 1 25 LEU CG 1 25 LEU CD1 150.00 -150.00 178.10 156.51 -160.93 . . 0 "[ . 1 . 2]" 57 . 1 42 LEU CA 1 42 LEU CB 1 42 LEU CG 1 42 LEU CD1 150.00 -150.00 -171.25 -166.96 -173.91 . . 0 "[ . 1 . 2]" 58 . 1 49 LEU CA 1 49 LEU CB 1 49 LEU CG 1 49 LEU CD1 150.00 -150.00 178.30 155.63 -159.87 . . 0 "[ . 1 . 2]" 59 . 1 66 LEU CA 1 66 LEU CB 1 66 LEU CG 1 66 LEU CD1 150.00 -150.00 179.85 152.96 -152.25 . . 0 "[ . 1 . 2]" 60 . 1 11 ILE CA 1 11 ILE CB 1 11 ILE CG1 1 11 ILE CD1 150.00 -150.00 149.10 149.26 149.17 1.06 16 0 "[ . 1 . 2]" 61 . 1 20 ILE CA 1 20 ILE CB 1 20 ILE CG1 1 20 ILE CD1 150.00 -150.00 171.76 174.69 171.17 . . 0 "[ . 1 . 2]" 62 . 1 26 ILE CA 1 26 ILE CB 1 26 ILE CG1 1 26 ILE CD1 150.00 -150.00 169.73 156.78 -169.97 . . 0 "[ . 1 . 2]" 63 . 1 13 CYS N 1 13 CYS CA 1 13 CYS CB 1 13 CYS HB3 150.00 -150.00 -178.25 168.30 -161.51 . . 0 "[ . 1 . 2]" 64 . 1 16 MET N 1 16 MET CA 1 16 MET CB 1 16 MET HB3 150.00 -150.00 169.32 156.99 152.05 . . 0 "[ . 1 . 2]" 65 . 1 28 TYR N 1 28 TYR CA 1 28 TYR CB 1 28 TYR HB3 -90.00 -30.00 -42.37 -59.07 -33.78 . . 0 "[ . 1 . 2]" 66 . 1 37 LYS N 1 37 LYS CA 1 37 LYS CB 1 37 LYS HB3 150.00 -150.00 178.33 157.25 -156.07 . . 0 "[ . 1 . 2]" 67 . 1 42 LEU N 1 42 LEU CA 1 42 LEU CB 1 42 LEU HB3 150.00 -150.00 169.58 154.02 -174.79 . . 0 "[ . 1 . 2]" 68 . 1 43 GLU N 1 43 GLU CA 1 43 GLU CB 1 43 GLU HB3 30.00 90.00 63.38 72.09 69.24 . . 0 "[ . 1 . 2]" 69 . 1 47 HIS N 1 47 HIS CA 1 47 HIS CB 1 47 HIS HB3 150.00 -150.00 177.68 -164.04 -171.78 . . 0 "[ . 1 . 2]" 70 . 1 49 LEU N 1 49 LEU CA 1 49 LEU CB 1 49 LEU HB3 150.00 -150.00 -172.60 177.04 167.19 . . 0 "[ . 1 . 2]" 71 . 1 50 PHE N 1 50 PHE CA 1 50 PHE CB 1 50 PHE HB3 150.00 -150.00 160.07 162.11 159.22 0.05 14 0 "[ . 1 . 2]" 72 . 1 51 CYS N 1 51 CYS CA 1 51 CYS CB 1 51 CYS HB3 150.00 -150.00 152.37 149.35 164.15 0.65 8 0 "[ . 1 . 2]" 73 . 1 56 GLU N 1 56 GLU CA 1 56 GLU CB 1 56 GLU HB3 150.00 -150.00 -174.89 -169.27 -169.95 . . 0 "[ . 1 . 2]" 74 . 1 57 GLN N 1 57 GLN CA 1 57 GLN CB 1 57 GLN HB3 30.00 90.00 73.10 64.80 81.47 . . 0 "[ . 1 . 2]" 75 . 1 58 TRP N 1 58 TRP CA 1 58 TRP CB 1 58 TRP HB3 -90.00 -30.00 -38.24 -46.27 -29.71 0.29 17 0 "[ . 1 . 2]" 76 . 1 63 MET N 1 63 MET CA 1 63 MET CB 1 63 MET HB3 150.00 -150.00 162.31 150.86 175.26 . . 0 "[ . 1 . 2]" 77 . 1 66 LEU N 1 66 LEU CA 1 66 LEU CB 1 66 LEU HB3 150.00 -150.00 164.20 161.45 158.24 . . 0 "[ . 1 . 2]" 78 . 1 67 ASP N 1 67 ASP CA 1 67 ASP CB 1 67 ASP HB3 150.00 -150.00 164.59 152.39 151.55 . . 0 "[ . 1 . 2]" stop_ save_
Contact the webmaster for help, if required. Saturday, May 4, 2024 8:29:44 AM GMT (wattos1)