NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
472679 | 1ajy | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1ajy save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 96 _TA_constraint_stats_list.Viol_count 64 _TA_constraint_stats_list.Viol_total 708.76 _TA_constraint_stats_list.Viol_max 4.18 _TA_constraint_stats_list.Viol_rms 0.25 _TA_constraint_stats_list.Viol_average_all_restraints 0.04 _TA_constraint_stats_list.Viol_average_violations_only 0.85 _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 VAL C 1 4 ALA N 1 4 ALA CA 1 4 ALA C -180.00 -20.00 -113.28 -84.39 -93.10 . . 0 "[ . 1 ]" 2 . 2 3 VAL C 2 4 ALA N 2 4 ALA CA 2 4 ALA C -180.00 -20.00 -118.20 -92.83 -117.29 . . 0 "[ . 1 ]" 3 . 1 4 ALA C 1 5 CYS N 1 5 CYS CA 1 5 CYS C -90.00 -20.00 -65.38 -75.46 -54.64 . . 0 "[ . 1 ]" 4 . 2 4 ALA C 2 5 CYS N 2 5 CYS CA 2 5 CYS C -90.00 -20.00 -63.93 -64.26 -64.63 . . 0 "[ . 1 ]" 5 . 1 5 CYS C 1 6 LEU N 1 6 LEU CA 1 6 LEU C -90.00 -20.00 -65.08 -71.22 -72.34 . . 0 "[ . 1 ]" 6 . 2 5 CYS C 2 6 LEU N 2 6 LEU CA 2 6 LEU C -90.00 -20.00 -70.99 -77.93 -64.39 . . 0 "[ . 1 ]" 7 . 1 6 LEU C 1 7 SER N 1 7 SER CA 1 7 SER C -90.00 -20.00 -64.11 -72.78 -74.93 . . 0 "[ . 1 ]" 8 . 2 6 LEU C 2 7 SER N 2 7 SER CA 2 7 SER C -90.00 -20.00 -70.41 -68.25 -72.35 . . 0 "[ . 1 ]" 9 . 1 7 SER C 1 8 CYS N 1 8 CYS CA 1 8 CYS C -90.00 -20.00 -67.60 -69.03 -76.03 . . 0 "[ . 1 ]" 10 . 2 7 SER C 2 8 CYS N 2 8 CYS CA 2 8 CYS C -90.00 -20.00 -68.46 -65.18 -67.17 . . 0 "[ . 1 ]" 11 . 1 12 HIS C 1 13 ILE N 1 13 ILE CA 1 13 ILE C -160.00 -80.00 -103.61 -103.01 -103.39 . . 0 "[ . 1 ]" 12 . 2 12 HIS C 2 13 ILE N 2 13 ILE CA 2 13 ILE C -160.00 -80.00 -101.85 -108.61 -94.54 . . 0 "[ . 1 ]" 13 . 1 13 ILE C 1 14 LYS N 1 14 LYS CA 1 14 LYS C -180.00 -20.00 -79.88 -112.30 -67.87 . . 0 "[ . 1 ]" 14 . 2 13 ILE C 2 14 LYS N 2 14 LYS CA 2 14 LYS C -180.00 -20.00 -78.98 -94.80 -67.94 . . 0 "[ . 1 ]" 15 . 1 14 LYS C 1 15 CYS N 1 15 CYS CA 1 15 CYS C -90.00 -20.00 -57.80 -52.84 -55.68 . . 0 "[ . 1 ]" 16 . 2 14 LYS C 2 15 CYS N 2 15 CYS CA 2 15 CYS C -90.00 -20.00 -61.67 -69.29 -51.73 . . 0 "[ . 1 ]" 17 . 1 18 GLY C 1 19 ASN N 1 19 ASN CA 1 19 ASN C -180.00 -20.00 -144.38 -153.74 -134.75 . . 0 "[ . 1 ]" 18 . 2 18 GLY C 2 19 ASN N 2 19 ASN CA 2 19 ASN C -180.00 -20.00 -143.07 -147.50 -148.65 . . 0 "[ . 1 ]" 19 . 1 20 PRO C 1 21 CYS N 1 21 CYS CA 1 21 CYS C -90.00 -20.00 -76.16 -81.01 -89.25 0.53 13 0 "[ . 1 ]" 20 . 2 20 PRO C 2 21 CYS N 2 21 CYS CA 2 21 CYS C -90.00 -20.00 -75.90 -90.56 -64.44 0.56 4 0 "[ . 1 ]" 21 . 1 21 CYS C 1 22 GLN N 1 22 GLN CA 1 22 GLN C -180.00 -20.00 -137.29 -135.97 -136.66 . . 0 "[ . 1 ]" 22 . 2 21 CYS C 2 22 GLN N 2 22 GLN CA 2 22 GLN C -180.00 -20.00 -137.73 -138.78 -140.57 . . 0 "[ . 1 ]" 23 . 1 24 CYS C 1 25 VAL N 1 25 VAL CA 1 25 VAL C -90.00 -20.00 -62.20 -64.50 -58.38 . . 0 "[ . 1 ]" 24 . 2 24 CYS C 2 25 VAL N 2 25 VAL CA 2 25 VAL C -90.00 -20.00 -61.24 -63.31 -64.16 . . 0 "[ . 1 ]" 25 . 1 28 ASN C 1 29 ALA N 1 29 ALA CA 1 29 ALA C -180.00 -20.00 -122.07 -122.49 -124.15 . . 0 "[ . 1 ]" 26 . 2 28 ASN C 2 29 ALA N 2 29 ALA CA 2 29 ALA C -180.00 -20.00 -113.78 -118.70 -120.93 . . 0 "[ . 1 ]" 27 . 1 29 ALA C 1 30 ILE N 1 30 ILE CA 1 30 ILE C -180.00 -20.00 -78.93 -86.06 -96.34 . . 0 "[ . 1 ]" 28 . 2 29 ALA C 2 30 ILE N 2 30 ILE CA 2 30 ILE C -180.00 -20.00 -88.96 -78.97 -80.44 . . 0 "[ . 1 ]" 29 . 1 30 ILE C 1 31 CYS N 1 31 CYS CA 1 31 CYS C -180.00 -60.00 -110.88 -112.03 -114.39 . . 0 "[ . 1 ]" 30 . 2 30 ILE C 2 31 CYS N 2 31 CYS CA 2 31 CYS C -180.00 -60.00 -108.87 -114.66 -90.88 . . 0 "[ . 1 ]" 31 . 1 31 CYS C 1 32 GLU N 1 32 GLU CA 1 32 GLU C -160.00 -80.00 -148.96 -160.02 -137.94 0.02 4 0 "[ . 1 ]" 32 . 2 31 CYS C 2 32 GLU N 2 32 GLU CA 2 32 GLU C -160.00 -80.00 -148.00 -160.13 -137.03 0.13 5 0 "[ . 1 ]" 33 . 1 32 GLU C 1 33 TYR N 1 33 TYR CA 1 33 TYR C -180.00 -60.00 -124.42 -137.75 -111.78 . . 0 "[ . 1 ]" 34 . 2 32 GLU C 2 33 TYR N 2 33 TYR CA 2 33 TYR C -180.00 -60.00 -123.08 -139.44 -98.82 . . 0 "[ . 1 ]" 35 . 1 33 TYR C 1 34 LEU N 1 34 LEU CA 1 34 LEU C -180.00 -20.00 -112.02 -100.81 -112.70 . . 0 "[ . 1 ]" 36 . 2 33 TYR C 2 34 LEU N 2 34 LEU CA 2 34 LEU C -180.00 -20.00 -120.84 -175.76 -53.59 . . 0 "[ . 1 ]" 37 . 1 34 LEU C 1 35 GLU N 1 35 GLU CA 1 35 GLU C -180.00 -20.00 -123.09 -154.70 -157.03 . . 0 "[ . 1 ]" 38 . 2 34 LEU C 2 35 GLU N 2 35 GLU CA 2 35 GLU C -180.00 -20.00 -152.05 179.78 -127.12 0.22 10 0 "[ . 1 ]" 39 . 1 39 LYS C 1 40 ILE N 1 40 ILE CA 1 40 ILE C -180.00 -20.00 -76.95 -87.78 -96.11 . . 0 "[ . 1 ]" 40 . 2 39 LYS C 2 40 ILE N 2 40 ILE CA 2 40 ILE C -180.00 -20.00 -77.12 -89.08 -97.37 . . 0 "[ . 1 ]" 41 . 1 40 ILE C 1 41 VAL N 1 41 VAL CA 1 41 VAL C -180.00 -20.00 -156.43 179.74 -149.46 0.26 12 0 "[ . 1 ]" 42 . 2 40 ILE C 2 41 VAL N 2 41 VAL CA 2 41 VAL C -180.00 -20.00 -156.48 179.84 -149.35 0.16 12 0 "[ . 1 ]" 43 . 1 69 LEU C 1 70 GLU N 1 70 GLU CA 1 70 GLU C -180.00 -60.00 -88.20 -176.63 -70.88 . . 0 "[ . 1 ]" 44 . 2 69 LEU C 2 70 GLU N 2 70 GLU CA 2 70 GLU C -180.00 -60.00 -88.23 -176.58 -70.72 . . 0 "[ . 1 ]" 45 . 1 70 GLU C 1 71 ARG N 1 71 ARG CA 1 71 ARG C -180.00 -60.00 -118.57 -94.32 -121.87 . . 0 "[ . 1 ]" 46 . 2 70 GLU C 2 71 ARG N 2 71 ARG CA 2 71 ARG C -180.00 -60.00 -118.60 -94.34 -121.94 . . 0 "[ . 1 ]" 47 . 1 3 VAL N 1 3 VAL CA 1 3 VAL CB 1 3 VAL CG2 -100.00 -20.00 -59.87 -63.72 -56.07 . . 0 "[ . 1 ]" 48 . 2 3 VAL N 2 3 VAL CA 2 3 VAL CB 2 3 VAL CG2 -100.00 -20.00 -59.62 -63.71 -56.23 . . 0 "[ . 1 ]" 49 . 1 6 LEU N 1 6 LEU CA 1 6 LEU CB 1 6 LEU CG -100.00 -20.00 -98.83 -100.70 -87.59 0.70 4 0 "[ . 1 ]" 50 . 2 6 LEU N 2 6 LEU CA 2 6 LEU CB 2 6 LEU CG -100.00 -20.00 -98.76 -99.46 -100.18 0.54 5 0 "[ . 1 ]" 51 . 1 12 HIS N 1 12 HIS CA 1 12 HIS CB 1 12 HIS CG -100.00 -20.00 -72.95 -65.77 -77.64 0.43 9 0 "[ . 1 ]" 52 . 2 12 HIS N 2 12 HIS CA 2 12 HIS CB 2 12 HIS CG -100.00 -20.00 -77.06 -100.42 -55.16 0.42 2 0 "[ . 1 ]" 53 . 1 13 ILE N 1 13 ILE CA 1 13 ILE CB 1 13 ILE CG1 100.00 20.00 -51.41 -54.06 -54.16 4.18 6 0 "[ . 1 ]" 54 . 2 13 ILE N 2 13 ILE CA 2 13 ILE CB 2 13 ILE CG1 100.00 20.00 -54.63 -58.24 -49.70 . . 0 "[ . 1 ]" 55 . 1 19 ASN N 1 19 ASN CA 1 19 ASN CB 1 19 ASN CG -100.00 -20.00 -101.26 -101.44 -100.93 1.44 8 0 "[ . 1 ]" 56 . 2 19 ASN N 2 19 ASN CA 2 19 ASN CB 2 19 ASN CG -100.00 -20.00 -101.32 -101.82 -100.95 1.82 6 0 "[ . 1 ]" 57 . 1 23 LYS N 1 23 LYS CA 1 23 LYS CB 1 23 LYS CG -100.00 -20.00 -90.91 -99.96 -80.61 . . 0 "[ . 1 ]" 58 . 2 23 LYS N 2 23 LYS CA 2 23 LYS CB 2 23 LYS CG -100.00 -20.00 -90.28 -68.00 -80.43 0.27 11 0 "[ . 1 ]" 59 . 1 22 GLN N 1 22 GLN CA 1 22 GLN CB 1 22 GLN CG 140.00 -140.00 -170.47 -177.96 -164.24 . . 0 "[ . 1 ]" 60 . 2 22 GLN N 2 22 GLN CA 2 22 GLN CB 2 22 GLN CG 140.00 -140.00 -167.15 -171.07 -175.30 . . 0 "[ . 1 ]" 61 . 1 25 VAL N 1 25 VAL CA 1 25 VAL CB 1 25 VAL CG1 140.00 -140.00 -163.51 -165.23 -162.11 . . 0 "[ . 1 ]" 62 . 2 25 VAL N 2 25 VAL CA 2 25 VAL CB 2 25 VAL CG1 140.00 -140.00 -163.76 -167.15 -161.13 . . 0 "[ . 1 ]" 63 . 1 30 ILE N 1 30 ILE CA 1 30 ILE CB 1 30 ILE CG1 -100.00 -20.00 -54.16 -57.45 -51.07 . . 0 "[ . 1 ]" 64 . 2 30 ILE N 2 30 ILE CA 2 30 ILE CB 2 30 ILE CG1 -100.00 -20.00 -55.04 -67.94 -52.31 . . 0 "[ . 1 ]" 65 . 1 33 TYR N 1 33 TYR CA 1 33 TYR CB 1 33 TYR CG -100.00 -20.00 -63.38 -77.26 -56.78 . . 0 "[ . 1 ]" 66 . 2 33 TYR N 2 33 TYR CA 2 33 TYR CB 2 33 TYR CG -100.00 -20.00 -63.45 -62.82 -63.85 . . 0 "[ . 1 ]" 67 . 1 43 SER N 1 43 SER CA 1 43 SER CB 1 43 SER OG 100.00 20.00 -174.98 160.79 -106.29 . . 0 "[ . 1 ]" 68 . 2 43 SER N 2 43 SER CA 2 43 SER CB 2 43 SER OG 100.00 20.00 -174.90 160.71 -106.23 . . 0 "[ . 1 ]" 69 . 1 19 ASN CA 1 19 ASN C 1 20 PRO N 1 20 PRO CA -45.00 45.00 -0.78 -0.97 -0.64 . . 0 "[ . 1 ]" 70 . 2 19 ASN CA 2 19 ASN C 2 20 PRO N 2 20 PRO CA -45.00 45.00 -0.79 -0.55 -0.68 . . 0 "[ . 1 ]" 71 . 1 5 CYS N 1 5 CYS CA 1 5 CYS CB 1 5 CYS SG 100.00 20.00 -47.61 -56.48 -56.79 2.32 10 0 "[ . 1 ]" 72 . 1 8 CYS N 1 8 CYS CA 1 8 CYS CB 1 8 CYS SG -100.00 -20.00 -57.35 -61.10 -56.06 . . 0 "[ . 1 ]" 73 . 1 8 CYS C 1 9 ARG N 1 9 ARG CA 1 9 ARG C -90.00 -20.00 -75.74 -82.77 -86.13 . . 0 "[ . 1 ]" 74 . 1 9 ARG C 1 10 LYS N 1 10 LYS CA 1 10 LYS C -90.00 -20.00 -66.14 -64.88 -68.50 . . 0 "[ . 1 ]" 75 . 1 10 LYS C 1 11 ARG N 1 11 ARG CA 1 11 ARG C -180.00 -60.00 -104.08 -105.14 -108.03 . . 0 "[ . 1 ]" 76 . 1 11 ARG N 1 11 ARG CA 1 11 ARG CB 1 11 ARG CG 100.00 20.00 -60.49 -59.77 -61.77 . . 0 "[ . 1 ]" 77 . 1 15 CYS N 1 15 CYS CA 1 15 CYS CB 1 15 CYS SG 140.00 -140.00 -167.71 -178.63 179.37 . . 0 "[ . 1 ]" 78 . 1 25 VAL C 1 26 THR N 1 26 THR CA 1 26 THR C -90.00 -20.00 -76.65 -78.04 -80.13 . . 0 "[ . 1 ]" 79 . 1 26 THR C 1 27 SER N 1 27 SER CA 1 27 SER C -170.00 -70.00 -86.98 -85.81 -94.67 . . 0 "[ . 1 ]" 80 . 1 27 SER N 1 27 SER CA 1 27 SER CB 1 27 SER OG -100.00 -20.00 -86.52 -99.18 -65.01 . . 0 "[ . 1 ]" 81 . 1 28 ASN N 1 28 ASN CA 1 28 ASN CB 1 28 ASN CG 20.00 100.00 46.55 35.65 67.89 . . 0 "[ . 1 ]" 82 . 1 31 CYS N 1 31 CYS CA 1 31 CYS CB 1 31 CYS SG -100.00 -20.00 -41.33 -44.49 -38.74 . . 0 "[ . 1 ]" 83 . 1 58 THR N 1 58 THR CA 1 58 THR CB 1 58 THR OG1 -100.00 -20.00 -75.67 -88.14 -35.74 . . 0 "[ . 1 ]" 84 . 2 5 CYS N 2 5 CYS CA 2 5 CYS CB 2 5 CYS SG 100.00 20.00 -57.12 -58.62 -55.89 . . 0 "[ . 1 ]" 85 . 2 8 CYS N 2 8 CYS CA 2 8 CYS CB 2 8 CYS SG -100.00 -20.00 -56.72 -56.14 -56.31 . . 0 "[ . 1 ]" 86 . 2 8 CYS C 2 9 ARG N 2 9 ARG CA 2 9 ARG C -90.00 -20.00 -78.59 -75.88 -76.64 . . 0 "[ . 1 ]" 87 . 2 9 ARG C 2 10 LYS N 2 10 LYS CA 2 10 LYS C -90.00 -20.00 -64.70 -59.29 -60.46 . . 0 "[ . 1 ]" 88 . 2 10 LYS C 2 11 ARG N 2 11 ARG CA 2 11 ARG C -180.00 -60.00 -106.32 -118.24 -100.53 . . 0 "[ . 1 ]" 89 . 2 11 ARG N 2 11 ARG CA 2 11 ARG CB 2 11 ARG CG 100.00 20.00 -57.53 -63.60 -54.79 . . 0 "[ . 1 ]" 90 . 2 15 CYS N 2 15 CYS CA 2 15 CYS CB 2 15 CYS SG 140.00 -140.00 -171.30 178.28 -160.00 . . 0 "[ . 1 ]" 91 . 2 25 VAL C 2 26 THR N 2 26 THR CA 2 26 THR C -90.00 -20.00 -78.18 -75.78 -76.17 0.79 13 0 "[ . 1 ]" 92 . 2 26 THR C 2 27 SER N 2 27 SER CA 2 27 SER C -170.00 -70.00 -89.41 -84.62 -84.64 . . 0 "[ . 1 ]" 93 . 2 27 SER N 2 27 SER CA 2 27 SER CB 2 27 SER OG -100.00 -20.00 -84.95 -97.62 -74.70 . . 0 "[ . 1 ]" 94 . 2 28 ASN N 2 28 ASN CA 2 28 ASN CB 2 28 ASN CG 20.00 100.00 52.08 46.86 46.56 . . 0 "[ . 1 ]" 95 . 2 31 CYS N 2 31 CYS CA 2 31 CYS CB 2 31 CYS SG -100.00 -20.00 -40.43 -39.61 -40.37 . . 0 "[ . 1 ]" 96 . 2 58 THR N 2 58 THR CA 2 58 THR CB 2 58 THR OG1 -100.00 -20.00 -75.72 -88.12 -35.92 . . 0 "[ . 1 ]" stop_ save_
Contact the webmaster for help, if required. Friday, March 29, 2024 2:05:08 AM GMT (wattos1)