NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
617078 | 5x34 | 36050 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_5x34 save_dihedral_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 66 _TA_constraint_stats_list.Viol_count 181 _TA_constraint_stats_list.Viol_total 3114.39 _TA_constraint_stats_list.Viol_max 3.10 _TA_constraint_stats_list.Viol_rms 0.41 _TA_constraint_stats_list.Viol_average_all_restraints 0.12 _TA_constraint_stats_list.Viol_average_violations_only 0.86 _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 1 THR C 1 2 GLN N 1 2 GLN CA 1 2 GLN C -142.10 -58.50 -87.72 -105.28 -74.26 . . 0 "[ . 1 . 2]" 2 . 1 2 GLN N 1 2 GLN CA 1 2 GLN C 1 3 SER N 108.10 170.10 132.84 126.73 123.90 . . 0 "[ . 1 . 2]" 3 . 1 2 GLN C 1 3 SER N 1 3 SER CA 1 3 SER C -94.20 -54.20 -74.66 -88.88 -64.10 . . 0 "[ . 1 . 2]" 4 . 1 3 SER N 1 3 SER CA 1 3 SER C 1 4 HIS N 114.70 177.10 169.87 176.26 172.82 0.74 16 0 "[ . 1 . 2]" 5 . 1 4 HIS C 1 5 TYR N 1 5 TYR CA 1 5 TYR C 40.90 80.90 75.95 75.94 75.61 . . 0 "[ . 1 . 2]" 6 . 1 5 TYR N 1 5 TYR CA 1 5 TYR C 1 6 GLY N 9.70 56.30 9.21 9.39 9.31 1.01 13 0 "[ . 1 . 2]" 7 . 1 9 GLY C 1 10 GLY N 1 10 GLY CA 1 10 GLY C -109.20 -54.60 -104.16 -109.59 -92.95 0.39 9 0 "[ . 1 . 2]" 8 . 1 10 GLY N 1 10 GLY CA 1 10 GLY C 1 11 ILE N 132.50 -158.50 -157.92 -167.28 -155.73 2.77 16 0 "[ . 1 . 2]" 9 . 1 10 GLY C 1 11 ILE N 1 11 ILE CA 1 11 ILE C -77.40 -37.40 -61.61 -68.63 -56.31 . . 0 "[ . 1 . 2]" 10 . 1 11 ILE N 1 11 ILE CA 1 11 ILE C 1 12 GLY N 109.40 149.40 125.17 111.62 132.81 . . 0 "[ . 1 . 2]" 11 . 1 11 ILE C 1 12 GLY N 1 12 GLY CA 1 12 GLY C 65.30 112.90 105.77 98.88 113.25 0.35 5 0 "[ . 1 . 2]" 12 . 1 12 GLY N 1 12 GLY CA 1 12 GLY C 1 13 TYR N -29.60 25.40 -11.83 -14.79 -17.13 . . 0 "[ . 1 . 2]" 13 . 1 12 GLY C 1 13 TYR N 1 13 TYR CA 1 13 TYR C -113.50 -32.10 -102.66 -90.37 -90.88 0.93 16 0 "[ . 1 . 2]" 14 . 1 13 TYR N 1 13 TYR CA 1 13 TYR C 1 14 SER N 112.10 152.10 123.91 111.96 138.49 0.14 2 0 "[ . 1 . 2]" 15 . 1 13 TYR C 1 14 SER N 1 14 SER CA 1 14 SER C -141.10 -88.90 -126.34 -110.49 -115.81 0.29 10 0 "[ . 1 . 2]" 16 . 1 14 SER N 1 14 SER CA 1 14 SER C 1 15 GLY N -23.20 30.00 9.68 6.83 3.05 . . 0 "[ . 1 . 2]" 17 . 1 17 THR C 1 18 VAL N 1 18 VAL CA 1 18 VAL C -119.60 -49.00 -93.53 -82.89 -88.66 . . 0 "[ . 1 . 2]" 18 . 1 18 VAL N 1 18 VAL CA 1 18 VAL C 1 19 CYS N 110.00 150.00 131.06 116.92 137.05 . . 0 "[ . 1 . 2]" 19 . 1 18 VAL C 1 19 CYS N 1 19 CYS CA 1 19 CYS C -92.60 -52.60 -89.14 -90.75 -91.66 0.49 14 0 "[ . 1 . 2]" 20 . 1 19 CYS N 1 19 CYS CA 1 19 CYS C 1 20 ALA N 112.50 168.50 160.12 167.24 163.14 0.42 2 0 "[ . 1 . 2]" 21 . 1 20 ALA C 1 21 SER N 1 21 SER CA 1 21 SER C -75.10 -35.10 -55.92 -64.52 -49.40 . . 0 "[ . 1 . 2]" 22 . 1 21 SER N 1 21 SER CA 1 21 SER C 1 22 GLY N 111.40 151.40 118.61 111.19 128.90 0.21 20 0 "[ . 1 . 2]" 23 . 1 21 SER C 1 22 GLY N 1 22 GLY CA 1 22 GLY C 70.50 110.50 106.69 96.17 111.25 0.75 13 0 "[ . 1 . 2]" 24 . 1 22 GLY N 1 22 GLY CA 1 22 GLY C 1 23 THR N -26.30 13.70 -9.05 -5.70 -7.77 0.36 17 0 "[ . 1 . 2]" 25 . 1 22 GLY C 1 23 THR N 1 23 THR CA 1 23 THR C -133.40 -21.60 -112.63 -128.55 -92.74 . . 0 "[ . 1 . 2]" 26 . 1 23 THR N 1 23 THR CA 1 23 THR C 1 24 THR N 116.30 176.30 147.23 152.19 146.87 . . 0 "[ . 1 . 2]" 27 . 1 23 THR C 1 24 THR N 1 24 THR CA 1 24 THR C -163.70 -94.90 -108.84 -130.94 -96.17 . . 0 "[ . 1 . 2]" 28 . 1 24 THR N 1 24 THR CA 1 24 THR C 1 25 CYS N 132.80 172.80 137.15 135.20 133.80 0.15 7 0 "[ . 1 . 2]" 29 . 1 24 THR C 1 25 CYS N 1 25 CYS CA 1 25 CYS C -112.90 -47.70 -81.17 -90.08 -75.31 . . 0 "[ . 1 . 2]" 30 . 1 25 CYS N 1 25 CYS CA 1 25 CYS C 1 26 GLN N 107.30 156.30 110.10 108.01 107.26 1.15 8 0 "[ . 1 . 2]" 31 . 1 25 CYS C 1 26 GLN N 1 26 GLN CA 1 26 GLN C -144.40 -40.20 -110.62 -116.96 -103.67 . . 0 "[ . 1 . 2]" 32 . 1 26 GLN N 1 26 GLN CA 1 26 GLN C 1 27 VAL N 115.00 159.40 115.55 114.91 114.82 0.63 11 0 "[ . 1 . 2]" 33 . 1 26 GLN C 1 27 VAL N 1 27 VAL CA 1 27 VAL C -106.20 -47.20 -78.38 -81.93 -74.38 . . 0 "[ . 1 . 2]" 34 . 1 27 VAL N 1 27 VAL CA 1 27 VAL C 1 28 LEU N 96.40 167.20 99.66 98.20 96.63 0.31 16 0 "[ . 1 . 2]" 35 . 1 29 ASN C 1 30 PRO N 1 30 PRO CA 1 30 PRO C -80.50 -40.50 -61.08 -59.62 -60.20 . . 0 "[ . 1 . 2]" 36 . 1 30 PRO N 1 30 PRO CA 1 30 PRO C 1 31 TYR N -43.90 -3.90 -29.83 -34.69 -23.43 . . 0 "[ . 1 . 2]" 37 . 1 30 PRO C 1 31 TYR N 1 31 TYR CA 1 31 TYR C -116.40 -76.40 -105.67 -106.85 -107.72 . . 0 "[ . 1 . 2]" 38 . 1 31 TYR N 1 31 TYR CA 1 31 TYR C 1 32 TYR N -22.40 17.60 -24.15 -25.50 -23.31 3.10 2 0 "[ . 1 . 2]" 39 . 1 31 TYR C 1 32 TYR N 1 32 TYR CA 1 32 TYR C -101.50 -41.70 -103.14 -104.28 -101.51 2.78 2 0 "[ . 1 . 2]" 40 . 1 32 TYR N 1 32 TYR CA 1 32 TYR C 1 33 SER N 114.90 154.90 114.06 113.04 117.42 1.86 6 0 "[ . 1 . 2]" 41 . 1 32 TYR C 1 33 SER N 1 33 SER CA 1 33 SER C -142.20 -88.60 -126.05 -125.57 -126.49 . . 0 "[ . 1 . 2]" 42 . 1 33 SER N 1 33 SER CA 1 33 SER C 1 34 GLN N 111.30 157.10 141.09 135.35 134.70 . . 0 "[ . 1 . 2]" 43 . 1 33 SER C 1 34 GLN N 1 34 GLN CA 1 34 GLN C -152.60 -112.40 -128.81 -140.83 -120.24 . . 0 "[ . 1 . 2]" 44 . 1 34 GLN N 1 34 GLN CA 1 34 GLN C 1 35 CYS N 116.80 168.00 149.39 147.19 152.41 . . 0 "[ . 1 . 2]" 45 . 1 34 GLN C 1 35 CYS N 1 35 CYS CA 1 35 CYS C -114.30 -64.90 -89.93 -90.37 -91.43 . . 0 "[ . 1 . 2]" 46 . 1 35 CYS N 1 35 CYS CA 1 35 CYS C 1 36 LEU N 106.90 153.90 106.37 106.36 106.27 1.22 5 0 "[ . 1 . 2]" 47 . 1 4 HIS N 1 4 HIS CA 1 4 HIS CB 1 4 HIS CG 150.00 -150.00 -165.35 -163.39 -163.71 . . 0 "[ . 1 . 2]" 48 . 1 5 TYR N 1 5 TYR CA 1 5 TYR CB 1 5 TYR CG -90.00 -30.00 -67.09 -80.38 -59.25 . . 0 "[ . 1 . 2]" 49 . 1 7 GLN N 1 7 GLN CA 1 7 GLN CB 1 7 GLN CG 150.00 -150.00 -177.91 177.84 -174.31 . . 0 "[ . 1 . 2]" 50 . 1 8 CYS N 1 8 CYS CA 1 8 CYS CB 1 8 CYS SG 30.00 90.00 40.57 34.53 49.94 . . 0 "[ . 1 . 2]" 51 . 1 11 ILE N 1 11 ILE CA 1 11 ILE CB 1 11 ILE CG1 -90.00 -30.00 -57.84 -61.30 -55.53 . . 0 "[ . 1 . 2]" 52 . 1 11 ILE CA 1 11 ILE CB 1 11 ILE CG1 1 11 ILE CD1 150.00 -150.00 174.92 175.31 174.72 . . 0 "[ . 1 . 2]" 53 . 1 13 TYR N 1 13 TYR CA 1 13 TYR CB 1 13 TYR CG 150.00 -150.00 -166.91 -167.08 -168.50 . . 0 "[ . 1 . 2]" 54 . 1 14 SER N 1 14 SER CA 1 14 SER CB 1 14 SER OG 30.00 90.00 46.41 49.33 48.40 . . 0 "[ . 1 . 2]" 55 . 1 18 VAL N 1 18 VAL CA 1 18 VAL CB 1 18 VAL CG1 150.00 -150.00 -178.09 176.99 -172.54 . . 0 "[ . 1 . 2]" 56 . 1 19 CYS N 1 19 CYS CA 1 19 CYS CB 1 19 CYS SG -90.00 -30.00 -61.38 -62.09 -62.69 . . 0 "[ . 1 . 2]" 57 . 1 23 THR N 1 23 THR CA 1 23 THR CB 1 23 THR OG1 30.00 90.00 61.16 56.49 64.96 . . 0 "[ . 1 . 2]" 58 . 1 24 THR N 1 24 THR CA 1 24 THR CB 1 24 THR OG1 30.00 90.00 51.24 47.02 56.32 . . 0 "[ . 1 . 2]" 59 . 1 25 CYS N 1 25 CYS CA 1 25 CYS CB 1 25 CYS SG 150.00 -150.00 177.59 174.95 179.15 . . 0 "[ . 1 . 2]" 60 . 1 26 GLN N 1 26 GLN CA 1 26 GLN CB 1 26 GLN CG -90.00 -30.00 -61.67 -60.64 -61.16 . . 0 "[ . 1 . 2]" 61 . 1 27 VAL N 1 27 VAL CA 1 27 VAL CB 1 27 VAL CG1 150.00 -150.00 -176.26 -175.15 -175.41 . . 0 "[ . 1 . 2]" 62 . 1 28 LEU CA 1 28 LEU CB 1 28 LEU CG 1 28 LEU CD1 150.00 -150.00 178.80 173.34 -176.99 . . 0 "[ . 1 . 2]" 63 . 1 31 TYR N 1 31 TYR CA 1 31 TYR CB 1 31 TYR CG -90.00 -30.00 -52.78 -60.58 -47.23 . . 0 "[ . 1 . 2]" 64 . 1 32 TYR N 1 32 TYR CA 1 32 TYR CB 1 32 TYR CG 150.00 -150.00 -173.53 -175.46 -176.13 . . 0 "[ . 1 . 2]" 65 . 1 33 SER N 1 33 SER CA 1 33 SER CB 1 33 SER OG -90.00 -30.00 -52.13 -50.06 -50.73 . . 0 "[ . 1 . 2]" 66 . 1 35 CYS N 1 35 CYS CA 1 35 CYS CB 1 35 CYS SG -90.00 -30.00 -58.56 -61.25 -55.70 . . 0 "[ . 1 . 2]" stop_ save_
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