NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
424199 | 2fo8 | 6876 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2fo8 save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 103 _TA_constraint_stats_list.Viol_count 505 _TA_constraint_stats_list.Viol_total 15468.00 _TA_constraint_stats_list.Viol_max 17.22 _TA_constraint_stats_list.Viol_rms 1.38 _TA_constraint_stats_list.Viol_average_all_restraints 0.67 _TA_constraint_stats_list.Viol_average_violations_only 2.04 _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 4 HIS C 1 5 LYS N 1 5 LYS CA 1 5 LYS C -165.00 -105.00 -141.37 -149.71 -132.28 . . 0 "[ . 1 .]" 2 . 1 5 LYS C 1 6 VAL N 1 6 VAL CA 1 6 VAL C -165.00 -105.00 -110.78 -107.49 -112.36 1.78 10 0 "[ . 1 .]" 3 . 1 6 VAL C 1 7 THR N 1 7 THR CA 1 7 THR C -165.00 -105.00 -125.02 -121.71 -143.67 . . 0 "[ . 1 .]" 4 . 1 7 THR C 1 8 LYS N 1 8 LYS CA 1 8 LYS C -95.00 -35.00 -39.94 -41.01 -46.90 3.83 15 0 "[ . 1 .]" 5 . 1 8 LYS C 1 9 ALA N 1 9 ALA CA 1 9 ALA C -95.00 -35.00 -55.20 -57.39 -59.06 . . 0 "[ . 1 .]" 6 . 1 9 ALA C 1 10 HIS N 1 10 HIS CA 1 10 HIS C -95.00 -35.00 -64.51 -68.10 -55.19 . . 0 "[ . 1 .]" 7 . 1 10 HIS C 1 11 ASN N 1 11 ASN CA 1 11 ASN C -95.00 -35.00 -47.89 -48.33 -49.48 . . 0 "[ . 1 .]" 8 . 1 13 ALA C 1 14 THR N 1 14 THR CA 1 14 THR C -165.00 -105.00 -147.31 -153.77 -134.73 . . 0 "[ . 1 .]" 9 . 1 14 THR C 1 15 LEU N 1 15 LEU CA 1 15 LEU C -165.00 -105.00 -156.21 -146.29 -150.67 1.64 14 0 "[ . 1 .]" 10 . 1 15 LEU C 1 16 THR N 1 16 THR CA 1 16 THR C -165.00 -105.00 -102.62 -104.20 -104.58 5.83 14 1 "[ . 1 +.]" 11 . 1 16 THR C 1 17 VAL N 1 17 VAL CA 1 17 VAL C -165.00 -105.00 -125.49 -126.75 -127.46 . . 0 "[ . 1 .]" 12 . 1 17 VAL C 1 18 ALA N 1 18 ALA CA 1 18 ALA C -165.00 -105.00 -109.06 -104.55 -104.76 0.64 8 0 "[ . 1 .]" 13 . 1 21 GLU C 1 22 LEU N 1 22 LEU CA 1 22 LEU C -165.00 -105.00 -166.05 -166.95 -167.64 3.07 12 0 "[ . 1 .]" 14 . 1 22 LEU C 1 23 VAL N 1 23 VAL CA 1 23 VAL C -165.00 -105.00 -117.26 -140.46 -104.41 0.59 12 0 "[ . 1 .]" 15 . 1 23 VAL C 1 24 GLU N 1 24 GLU CA 1 24 GLU C -165.00 -105.00 -107.58 -114.78 -102.91 2.09 4 0 "[ . 1 .]" 16 . 1 24 GLU C 1 25 ILE N 1 25 ILE CA 1 25 ILE C -165.00 -105.00 -130.14 -134.26 -134.28 . . 0 "[ . 1 .]" 17 . 1 25 ILE C 1 26 GLN N 1 26 GLN CA 1 26 GLN C -165.00 -105.00 -115.02 -110.04 -112.73 . . 0 "[ . 1 .]" 18 . 1 26 GLN C 1 27 LEU N 1 27 LEU CA 1 27 LEU C -165.00 -105.00 -116.85 -128.44 -108.88 . . 0 "[ . 1 .]" 19 . 1 43 THR C 1 44 LYS N 1 44 LYS CA 1 44 LYS C -165.00 -105.00 -141.50 -145.12 -136.97 . . 0 "[ . 1 .]" 20 . 1 44 LYS C 1 45 GLU N 1 45 GLU CA 1 45 GLU C -165.00 -105.00 -136.25 -142.39 -128.54 . . 0 "[ . 1 .]" 21 . 1 45 GLU C 1 46 SER N 1 46 SER CA 1 46 SER C -165.00 -105.00 -112.02 -135.23 -104.17 0.83 7 0 "[ . 1 .]" 22 . 1 52 PHE C 1 53 THR N 1 53 THR CA 1 53 THR C -165.00 -105.00 -158.74 -160.17 -161.84 17.22 14 1 "[ . 1 +.]" 23 . 1 53 THR C 1 54 VAL N 1 54 VAL CA 1 54 VAL C -165.00 -105.00 -106.51 -102.11 -103.01 9.73 14 5 "[ * *. 1 -*+.]" 24 . 1 54 VAL C 1 55 GLU N 1 55 GLU CA 1 55 GLU C -165.00 -105.00 -116.17 -168.76 -104.18 3.76 14 0 "[ . 1 .]" 25 . 1 55 GLU C 1 56 ASN N 1 56 ASN CA 1 56 ASN C -165.00 -105.00 -115.73 -111.16 -122.44 1.77 10 0 "[ . 1 .]" 26 . 1 56 ASN C 1 57 LYS N 1 57 LYS CA 1 57 LYS C -165.00 -105.00 -155.69 -165.14 -137.73 0.14 11 0 "[ . 1 .]" 27 . 1 57 LYS C 1 58 TYR N 1 58 TYR CA 1 58 TYR C -165.00 -105.00 -118.15 -111.39 -113.79 . . 0 "[ . 1 .]" 28 . 1 58 TYR C 1 59 PHE N 1 59 PHE CA 1 59 PHE C -165.00 -105.00 -127.05 -114.61 -119.91 . . 0 "[ . 1 .]" 29 . 1 71 THR C 1 72 GLU N 1 72 GLU CA 1 72 GLU C -165.00 -105.00 -105.21 -105.45 -110.31 2.86 3 0 "[ . 1 .]" 30 . 1 72 GLU C 1 73 HIS N 1 73 HIS CA 1 73 HIS C -165.00 -105.00 -110.07 -108.94 -110.77 0.02 2 0 "[ . 1 .]" 31 . 1 73 HIS C 1 74 PHE N 1 74 PHE CA 1 74 PHE C -165.00 -105.00 -121.99 -125.20 -132.28 . . 0 "[ . 1 .]" 32 . 1 74 PHE C 1 75 HIS N 1 75 HIS CA 1 75 HIS C -165.00 -105.00 -104.56 -104.64 -108.61 2.69 13 0 "[ . 1 .]" 33 . 1 75 HIS C 1 76 VAL N 1 76 VAL CA 1 76 VAL C -165.00 -105.00 -105.20 -103.04 -103.31 3.44 6 0 "[ . 1 .]" 34 . 1 76 VAL C 1 77 THR N 1 77 THR CA 1 77 THR C -165.00 -105.00 -102.57 -102.64 -102.75 3.48 15 0 "[ . 1 .]" 35 . 1 78 VAL C 1 79 LYS N 1 79 LYS CA 1 79 LYS C -165.00 -105.00 -130.20 -131.18 -133.91 . . 0 "[ . 1 .]" 36 . 1 79 LYS C 1 80 ALA N 1 80 ALA CA 1 80 ALA C -165.00 -105.00 -166.04 -166.30 -166.79 3.34 1 0 "[ . 1 .]" 37 . 1 81 ALA C 1 82 GLY N 1 82 GLY CA 1 82 GLY C -165.00 -105.00 -158.22 -165.71 -146.45 0.71 5 0 "[ . 1 .]" 38 . 1 82 GLY C 1 83 THR N 1 83 THR CA 1 83 THR C -165.00 -105.00 -102.18 -102.50 -102.97 5.02 6 1 "[ .+ 1 .]" 39 . 1 83 THR C 1 84 HIS N 1 84 HIS CA 1 84 HIS C -165.00 -105.00 -104.22 -102.97 -103.38 3.37 9 0 "[ . 1 .]" 40 . 1 84 HIS C 1 85 ALA N 1 85 ALA CA 1 85 ALA C -165.00 -105.00 -101.78 -103.21 -100.68 4.32 5 0 "[ . 1 .]" 41 . 1 85 ALA C 1 86 VAL N 1 86 VAL CA 1 86 VAL C -165.00 -105.00 -108.06 -128.66 -103.36 1.64 1 0 "[ . 1 .]" 42 . 1 86 VAL C 1 87 ASN N 1 87 ASN CA 1 87 ASN C -165.00 -105.00 -109.33 -109.12 -109.42 . . 0 "[ . 1 .]" 43 . 1 87 ASN C 1 88 LEU N 1 88 LEU CA 1 88 LEU C -165.00 -105.00 -106.10 -108.49 -103.83 1.17 8 0 "[ . 1 .]" 44 . 1 88 LEU C 1 89 THR N 1 89 THR CA 1 89 THR C -165.00 -105.00 -102.66 -105.86 -100.87 4.13 1 0 "[ . 1 .]" 45 . 1 103 ARG C 1 104 PHE N 1 104 PHE CA 1 104 PHE C -165.00 -105.00 -104.05 -105.22 -102.75 2.25 7 0 "[ . 1 .]" 46 . 1 104 PHE C 1 105 THR N 1 105 THR CA 1 105 THR C -165.00 -105.00 -158.31 -164.67 -153.41 . . 0 "[ . 1 .]" 47 . 1 105 THR C 1 106 VAL N 1 106 VAL CA 1 106 VAL C -165.00 -105.00 -105.87 -110.87 -103.66 1.34 8 0 "[ . 1 .]" 48 . 1 106 VAL C 1 107 TYR N 1 107 TYR CA 1 107 TYR C -165.00 -105.00 -104.83 -108.06 -103.50 1.50 15 0 "[ . 1 .]" 49 . 1 107 TYR C 1 108 LEU N 1 108 LEU CA 1 108 LEU C -165.00 -105.00 -128.20 -137.70 -122.67 . . 0 "[ . 1 .]" 50 . 1 108 LEU C 1 109 LYS N 1 109 LYS CA 1 109 LYS C -165.00 -105.00 -105.75 -103.99 -104.50 3.11 9 0 "[ . 1 .]" 51 . 1 109 LYS C 1 110 ALA N 1 110 ALA CA 1 110 ALA C -165.00 -105.00 -101.22 -102.13 -103.47 5.06 12 1 "[ . 1 + .]" 52 . 1 5 LYS N 1 5 LYS CA 1 5 LYS C 1 6 VAL N 105.00 165.00 140.91 140.54 136.65 . . 0 "[ . 1 .]" 53 . 1 6 VAL N 1 6 VAL CA 1 6 VAL C 1 7 THR N 105.00 165.00 140.39 125.81 157.70 . . 0 "[ . 1 .]" 54 . 1 7 THR N 1 7 THR CA 1 7 THR C 1 8 LYS N 105.00 165.00 168.58 152.09 170.82 5.82 12 7 "[* *.* *1 +*-.]" 55 . 1 8 LYS N 1 8 LYS CA 1 8 LYS C 1 9 ALA N -65.00 -5.00 -43.81 -49.26 -37.06 . . 0 "[ . 1 .]" 56 . 1 9 ALA N 1 9 ALA CA 1 9 ALA C 1 10 HIS N -65.00 -5.00 -34.03 -32.13 -33.32 . . 0 "[ . 1 .]" 57 . 1 10 HIS N 1 10 HIS CA 1 10 HIS C 1 11 ASN N -65.00 -5.00 -3.06 -2.32 -2.86 3.54 3 0 "[ . 1 .]" 58 . 1 11 ASN N 1 11 ASN CA 1 11 ASN C 1 12 GLY N -65.00 -5.00 -19.72 -17.93 -18.92 . . 0 "[ . 1 .]" 59 . 1 14 THR N 1 14 THR CA 1 14 THR C 1 15 LEU N 105.00 165.00 110.06 103.59 119.08 1.41 8 0 "[ . 1 .]" 60 . 1 15 LEU N 1 15 LEU CA 1 15 LEU C 1 16 THR N 105.00 165.00 167.30 166.27 164.26 6.66 14 1 "[ . 1 +.]" 61 . 1 16 THR N 1 16 THR CA 1 16 THR C 1 17 VAL N 105.00 165.00 144.46 136.00 148.61 . . 0 "[ . 1 .]" 62 . 1 17 VAL N 1 17 VAL CA 1 17 VAL C 1 18 ALA N 105.00 165.00 157.71 151.27 162.87 . . 0 "[ . 1 .]" 63 . 1 18 ALA N 1 18 ALA CA 1 18 ALA C 1 19 VAL N 105.00 165.00 125.37 143.17 142.40 0.80 7 0 "[ . 1 .]" 64 . 1 22 LEU N 1 22 LEU CA 1 22 LEU C 1 23 VAL N 105.00 165.00 137.27 120.51 163.61 . . 0 "[ . 1 .]" 65 . 1 23 VAL N 1 23 VAL CA 1 23 VAL C 1 24 GLU N 105.00 165.00 112.17 110.18 106.60 0.98 1 0 "[ . 1 .]" 66 . 1 24 GLU N 1 24 GLU CA 1 24 GLU C 1 25 ILE N 105.00 165.00 152.83 159.25 158.36 . . 0 "[ . 1 .]" 67 . 1 25 ILE N 1 25 ILE CA 1 25 ILE C 1 26 GLN N 105.00 165.00 106.86 103.80 103.38 3.94 10 0 "[ . 1 .]" 68 . 1 26 GLN N 1 26 GLN CA 1 26 GLN C 1 27 LEU N 105.00 165.00 138.91 141.44 139.26 . . 0 "[ . 1 .]" 69 . 1 27 LEU N 1 27 LEU CA 1 27 LEU C 1 28 PRO N 105.00 165.00 145.67 138.15 154.54 . . 0 "[ . 1 .]" 70 . 1 44 LYS N 1 44 LYS CA 1 44 LYS C 1 45 GLU N 105.00 165.00 134.91 139.43 134.85 . . 0 "[ . 1 .]" 71 . 1 45 GLU N 1 45 GLU CA 1 45 GLU C 1 46 SER N 105.00 165.00 153.34 152.57 145.85 0.37 15 0 "[ . 1 .]" 72 . 1 46 SER N 1 46 SER CA 1 46 SER C 1 47 PRO N 105.00 165.00 133.78 127.59 140.05 . . 0 "[ . 1 .]" 73 . 1 52 PHE N 1 52 PHE CA 1 52 PHE C 1 53 THR N 105.00 165.00 159.42 162.47 160.36 7.99 14 1 "[ . 1 +.]" 74 . 1 53 THR N 1 53 THR CA 1 53 THR C 1 54 VAL N 105.00 165.00 165.07 171.61 170.60 11.12 14 7 "[ * *.* * -*+.]" 75 . 1 54 VAL N 1 54 VAL CA 1 54 VAL C 1 55 GLU N 105.00 165.00 137.17 123.85 150.90 . . 0 "[ . 1 .]" 76 . 1 55 GLU N 1 55 GLU CA 1 55 GLU C 1 56 ASN N 105.00 165.00 140.06 117.82 155.35 . . 0 "[ . 1 .]" 77 . 1 56 ASN N 1 56 ASN CA 1 56 ASN C 1 57 LYS N 105.00 165.00 144.07 150.19 146.58 . . 0 "[ . 1 .]" 78 . 1 57 LYS N 1 57 LYS CA 1 57 LYS C 1 58 TYR N 105.00 165.00 109.73 111.76 111.00 1.13 14 0 "[ . 1 .]" 79 . 1 58 TYR N 1 58 TYR CA 1 58 TYR C 1 59 PHE N 105.00 165.00 128.82 105.11 156.37 . . 0 "[ . 1 .]" 80 . 1 59 PHE N 1 59 PHE CA 1 59 PHE C 1 60 PRO N 105.00 165.00 102.85 97.17 113.39 7.83 10 3 "[ - . * + .]" 81 . 1 72 GLU N 1 72 GLU CA 1 72 GLU C 1 73 HIS N 105.00 165.00 105.90 105.78 104.83 2.56 7 0 "[ . 1 .]" 82 . 1 73 HIS N 1 73 HIS CA 1 73 HIS C 1 74 PHE N 105.00 165.00 152.67 144.98 165.42 0.42 9 0 "[ . 1 .]" 83 . 1 74 PHE N 1 74 PHE CA 1 74 PHE C 1 75 HIS N 105.00 165.00 108.84 104.08 119.02 0.92 4 0 "[ . 1 .]" 84 . 1 75 HIS N 1 75 HIS CA 1 75 HIS C 1 76 VAL N 105.00 165.00 111.81 103.72 149.92 1.28 3 0 "[ . 1 .]" 85 . 1 76 VAL N 1 76 VAL CA 1 76 VAL C 1 77 THR N 105.00 165.00 118.89 110.35 126.93 . . 0 "[ . 1 .]" 86 . 1 77 THR N 1 77 THR CA 1 77 THR C 1 78 VAL N 105.00 165.00 104.17 106.37 105.75 3.64 14 0 "[ . 1 .]" 87 . 1 79 LYS N 1 79 LYS CA 1 79 LYS C 1 80 ALA N 105.00 165.00 102.84 103.05 102.77 3.41 4 0 "[ . 1 .]" 88 . 1 80 ALA N 1 80 ALA CA 1 80 ALA C 1 81 ALA N 105.00 165.00 146.43 127.26 167.27 2.27 12 0 "[ . 1 .]" 89 . 1 82 GLY N 1 82 GLY CA 1 82 GLY C 1 83 THR N 105.00 165.00 167.38 169.54 168.17 4.58 2 0 "[ . 1 .]" 90 . 1 83 THR N 1 83 THR CA 1 83 THR C 1 84 HIS N 105.00 165.00 132.58 130.00 128.63 . . 0 "[ . 1 .]" 91 . 1 84 HIS N 1 84 HIS CA 1 84 HIS C 1 85 ALA N 105.00 165.00 104.35 102.42 106.35 2.58 9 0 "[ . 1 .]" 92 . 1 85 ALA N 1 85 ALA CA 1 85 ALA C 1 86 VAL N 105.00 165.00 112.99 110.97 109.70 1.30 9 0 "[ . 1 .]" 93 . 1 86 VAL N 1 86 VAL CA 1 86 VAL C 1 87 ASN N 105.00 165.00 105.31 102.07 110.58 2.93 3 0 "[ . 1 .]" 94 . 1 87 ASN N 1 87 ASN CA 1 87 ASN C 1 88 LEU N 105.00 165.00 103.56 102.87 104.28 2.13 2 0 "[ . 1 .]" 95 . 1 88 LEU N 1 88 LEU CA 1 88 LEU C 1 89 THR N 105.00 165.00 125.61 127.41 126.04 . . 0 "[ . 1 .]" 96 . 1 89 THR N 1 89 THR CA 1 89 THR C 1 90 TYR N 105.00 165.00 123.03 130.59 122.46 . . 0 "[ . 1 .]" 97 . 1 104 PHE N 1 104 PHE CA 1 104 PHE C 1 105 THR N 105.00 165.00 155.86 153.90 150.79 . . 0 "[ . 1 .]" 98 . 1 105 THR N 1 105 THR CA 1 105 THR C 1 106 VAL N 105.00 165.00 102.92 101.18 104.82 3.82 10 0 "[ . 1 .]" 99 . 1 106 VAL N 1 106 VAL CA 1 106 VAL C 1 107 TYR N 105.00 165.00 135.66 132.00 138.91 . . 0 "[ . 1 .]" 100 . 1 107 TYR N 1 107 TYR CA 1 107 TYR C 1 108 LEU N 105.00 165.00 105.79 112.70 107.87 7.58 14 1 "[ . 1 +.]" 101 . 1 108 LEU N 1 108 LEU CA 1 108 LEU C 1 109 LYS N 105.00 165.00 151.14 158.53 154.08 0.08 10 0 "[ . 1 .]" 102 . 1 109 LYS N 1 109 LYS CA 1 109 LYS C 1 110 ALA N 105.00 165.00 118.75 113.85 111.23 . . 0 "[ . 1 .]" 103 . 1 110 ALA N 1 110 ALA CA 1 110 ALA C 1 111 ASN N 105.00 165.00 129.42 125.42 122.80 . . 0 "[ . 1 .]" stop_ save_
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