NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
469097 | 1ac0 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1ac0 save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 110 _TA_constraint_stats_list.Viol_count 32 _TA_constraint_stats_list.Viol_total 78.00 _TA_constraint_stats_list.Viol_max 12.60 _TA_constraint_stats_list.Viol_rms 1.74 _TA_constraint_stats_list.Viol_average_all_restraints 0.71 _TA_constraint_stats_list.Viol_average_violations_only 2.44 _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 THR C 1 6 ALA N 1 6 ALA CA 1 6 ALA C -160.00 -80.00 -82.19 -82.19 -82.19 . . 0 "[ ]" 2 . 1 6 ALA C 1 7 VAL N 1 7 VAL CA 1 7 VAL C -160.00 -80.00 -101.88 -101.88 -101.88 . . 0 "[ ]" 3 . 1 7 VAL C 1 8 ALA N 1 8 ALA CA 1 8 ALA C -160.00 -80.00 -77.37 -77.37 -77.37 2.63 1 0 "[ ]" 4 . 1 8 ALA C 1 9 VAL N 1 9 VAL CA 1 9 VAL C -160.00 -80.00 -115.18 -115.18 -115.18 . . 0 "[ ]" 5 . 1 9 VAL C 1 10 THR N 1 10 THR CA 1 10 THR C -160.00 -80.00 -97.39 -97.39 -97.39 . . 0 "[ ]" 6 . 1 10 THR C 1 11 PHE N 1 11 PHE CA 1 11 PHE C -160.00 -80.00 -112.32 -112.32 -112.32 . . 0 "[ ]" 7 . 1 11 PHE C 1 12 ASP N 1 12 ASP CA 1 12 ASP C -160.00 -80.00 -137.28 -137.28 -137.28 . . 0 "[ ]" 8 . 1 12 ASP C 1 13 LEU N 1 13 LEU CA 1 13 LEU C -160.00 -80.00 -114.81 -114.81 -114.81 . . 0 "[ ]" 9 . 1 14 THR C 1 15 ALA N 1 15 ALA CA 1 15 ALA C -160.00 -80.00 -141.04 -141.04 -141.04 . . 0 "[ ]" 10 . 1 22 ASN C 1 23 ILE N 1 23 ILE CA 1 23 ILE C -160.00 -80.00 -92.28 -92.28 -92.28 . . 0 "[ ]" 11 . 1 23 ILE C 1 24 TYR N 1 24 TYR CA 1 24 TYR C -160.00 -80.00 -84.64 -84.64 -84.64 . . 0 "[ ]" 12 . 1 24 TYR C 1 25 LEU N 1 25 LEU CA 1 25 LEU C -160.00 -80.00 -129.31 -129.31 -129.31 . . 0 "[ ]" 13 . 1 25 LEU C 1 26 VAL N 1 26 VAL CA 1 26 VAL C -160.00 -80.00 -78.95 -78.95 -78.95 1.05 1 0 "[ ]" 14 . 1 27 GLY C 1 28 SER N 1 28 SER CA 1 28 SER C -160.00 -80.00 -77.27 -77.27 -77.27 2.73 1 0 "[ ]" 15 . 1 28 SER C 1 29 ILE N 1 29 ILE CA 1 29 ILE C -160.00 -80.00 -139.37 -139.37 -139.37 . . 0 "[ ]" 16 . 1 29 ILE C 1 30 SER N 1 30 SER CA 1 30 SER C -90.00 -40.00 -59.39 -59.39 -59.39 . . 0 "[ ]" 17 . 1 30 SER C 1 31 GLN N 1 31 GLN CA 1 31 GLN C -90.00 -40.00 -71.33 -71.33 -71.33 . . 0 "[ ]" 18 . 1 34 ASP C 1 35 TRP N 1 35 TRP CA 1 35 TRP C -170.00 -70.00 -131.11 -131.11 -131.11 . . 0 "[ ]" 19 . 1 36 GLU C 1 37 THR N 1 37 THR CA 1 37 THR C -90.00 -40.00 -46.65 -46.65 -46.65 . . 0 "[ ]" 20 . 1 37 THR C 1 38 SER N 1 38 SER CA 1 38 SER C -90.00 -40.00 -54.08 -54.08 -54.08 . . 0 "[ ]" 21 . 1 38 SER C 1 39 ASP N 1 39 ASP CA 1 39 ASP C -160.00 -80.00 -118.86 -118.86 -118.86 . . 0 "[ ]" 22 . 1 39 ASP C 1 40 GLY N 1 40 GLY CA 1 40 GLY C -90.00 -40.00 -90.92 -90.92 -90.92 0.92 1 0 "[ ]" 23 . 1 40 GLY C 1 41 ILE N 1 41 ILE CA 1 41 ILE C -160.00 -80.00 -152.41 -152.41 -152.41 . . 0 "[ ]" 24 . 1 41 ILE C 1 42 ALA N 1 42 ALA CA 1 42 ALA C -90.00 -40.00 -79.20 -79.20 -79.20 . . 0 "[ ]" 25 . 1 43 LEU C 1 44 SER N 1 44 SER CA 1 44 SER C -160.00 -80.00 -145.62 -145.62 -145.62 . . 0 "[ ]" 26 . 1 44 SER C 1 45 ALA N 1 45 ALA CA 1 45 ALA C -160.00 -80.00 -86.71 -86.71 -86.71 . . 0 "[ ]" 27 . 1 45 ALA C 1 46 ASP N 1 46 ASP CA 1 46 ASP C -90.00 -40.00 -59.73 -59.73 -59.73 . . 0 "[ ]" 28 . 1 48 TYR C 1 49 THR N 1 49 THR CA 1 49 THR C -160.00 -80.00 -108.27 -108.27 -108.27 . . 0 "[ ]" 29 . 1 49 THR C 1 50 SER N 1 50 SER CA 1 50 SER C -90.00 -40.00 -75.92 -75.92 -75.92 . . 0 "[ ]" 30 . 1 50 SER C 1 51 SER N 1 51 SER CA 1 51 SER C -160.00 -80.00 -111.93 -111.93 -111.93 . . 0 "[ ]" 31 . 1 55 TRP C 1 56 TYR N 1 56 TYR CA 1 56 TYR C -160.00 -80.00 -91.31 -91.31 -91.31 . . 0 "[ ]" 32 . 1 57 VAL C 1 58 THR N 1 58 THR CA 1 58 THR C -160.00 -80.00 -157.56 -157.56 -157.56 . . 0 "[ ]" 33 . 1 58 THR C 1 59 VAL N 1 59 VAL CA 1 59 VAL C -160.00 -80.00 -116.46 -116.46 -116.46 . . 0 "[ ]" 34 . 1 60 THR C 1 61 LEU N 1 61 LEU CA 1 61 LEU C -160.00 -80.00 -142.28 -142.28 -142.28 . . 0 "[ ]" 35 . 1 62 PRO C 1 63 ALA N 1 63 ALA CA 1 63 ALA C -160.00 -80.00 -162.46 -162.46 -162.46 2.46 1 0 "[ ]" 36 . 1 64 GLY C 1 65 GLU N 1 65 GLU CA 1 65 GLU C -160.00 -80.00 -162.23 -162.23 -162.23 2.23 1 0 "[ ]" 37 . 1 65 GLU C 1 66 SER N 1 66 SER CA 1 66 SER C -160.00 -80.00 -107.08 -107.08 -107.08 . . 0 "[ ]" 38 . 1 66 SER C 1 67 PHE N 1 67 PHE CA 1 67 PHE C -160.00 -80.00 -127.70 -127.70 -127.70 . . 0 "[ ]" 39 . 1 67 PHE C 1 68 GLU N 1 68 GLU CA 1 68 GLU C -160.00 -80.00 -75.89 -75.89 -75.89 4.11 1 0 "[ ]" 40 . 1 68 GLU C 1 69 TYR N 1 69 TYR CA 1 69 TYR C -160.00 -80.00 -143.51 -143.51 -143.51 . . 0 "[ ]" 41 . 1 72 ILE C 1 73 ARG N 1 73 ARG CA 1 73 ARG C -160.00 -80.00 -78.80 -78.80 -78.80 1.20 1 0 "[ ]" 42 . 1 73 ARG C 1 74 ILE N 1 74 ILE CA 1 74 ILE C -160.00 -80.00 -77.57 -77.57 -77.57 2.43 1 0 "[ ]" 43 . 1 75 GLU C 1 76 SER N 1 76 SER CA 1 76 SER C -90.00 -40.00 -92.50 -92.50 -92.50 2.50 1 0 "[ ]" 44 . 1 76 SER C 1 77 ASP N 1 77 ASP CA 1 77 ASP C -160.00 -80.00 -98.77 -98.77 -98.77 . . 0 "[ ]" 45 . 1 78 ASP C 1 79 SER N 1 79 SER CA 1 79 SER C -170.00 -70.00 -170.18 -170.18 -170.18 0.18 1 0 "[ ]" 46 . 1 79 SER C 1 80 VAL N 1 80 VAL CA 1 80 VAL C -160.00 -80.00 -86.36 -86.36 -86.36 . . 0 "[ ]" 47 . 1 80 VAL C 1 81 GLU N 1 81 GLU CA 1 81 GLU C -160.00 -80.00 -154.06 -154.06 -154.06 . . 0 "[ ]" 48 . 1 84 SER C 1 85 ASP N 1 85 ASP CA 1 85 ASP C -90.00 -40.00 -90.06 -90.06 -90.06 0.06 1 0 "[ ]" 49 . 1 87 ASN C 1 88 ARG N 1 88 ARG CA 1 88 ARG C -160.00 -80.00 -147.63 -147.63 -147.63 . . 0 "[ ]" 50 . 1 88 ARG C 1 89 GLU N 1 89 GLU CA 1 89 GLU C -160.00 -80.00 -160.03 -160.03 -160.03 0.03 1 0 "[ ]" 51 . 1 90 TYR C 1 91 THR N 1 91 THR CA 1 91 THR C -160.00 -80.00 -85.75 -85.75 -85.75 . . 0 "[ ]" 52 . 1 100 THR C 1 101 ALA N 1 101 ALA CA 1 101 ALA C -160.00 -80.00 -135.45 -135.45 -135.45 . . 0 "[ ]" 53 . 1 101 ALA C 1 102 THR N 1 102 THR CA 1 102 THR C -160.00 -80.00 -119.36 -119.36 -119.36 . . 0 "[ ]" 54 . 1 102 THR C 1 103 VAL N 1 103 VAL CA 1 103 VAL C -160.00 -80.00 -160.06 -160.06 -160.06 0.06 1 0 "[ ]" 55 . 1 103 VAL C 1 104 THR N 1 104 THR CA 1 104 THR C -160.00 -80.00 -85.52 -85.52 -85.52 . . 0 "[ ]" 56 . 1 104 THR C 1 105 ASP N 1 105 ASP CA 1 105 ASP C -160.00 -80.00 -161.86 -161.86 -161.86 1.86 1 0 "[ ]" 57 . 1 105 ASP C 1 106 THR N 1 106 THR CA 1 106 THR C -160.00 -80.00 -161.76 -161.76 -161.76 1.76 1 0 "[ ]" 58 . 1 107 TRP C 1 108 ARG N 1 108 ARG CA 1 108 ARG C -160.00 -80.00 -152.88 -152.88 -152.88 . . 0 "[ ]" 59 . 1 12 ASP N 1 12 ASP CA 1 12 ASP CB 1 12 ASP CG -90.00 -30.00 -91.01 -91.01 -91.01 1.01 1 0 "[ ]" 60 . 1 19 TYR N 1 19 TYR CA 1 19 TYR CB 1 19 TYR CG 150.00 -150.00 -143.24 -143.24 -143.24 6.76 1 1 [+] 61 . 1 21 GLU N 1 21 GLU CA 1 21 GLU CB 1 21 GLU CG 30.00 90.00 90.89 90.89 90.89 0.89 1 0 "[ ]" 62 . 1 31 GLN N 1 31 GLN CA 1 31 GLN CB 1 31 GLN CG 150.00 -150.00 -149.41 -149.41 -149.41 0.59 1 0 "[ ]" 63 . 1 36 GLU N 1 36 GLU CA 1 36 GLU CB 1 36 GLU CG 150.00 -150.00 -162.30 -162.30 -162.30 . . 0 "[ ]" 64 . 1 44 SER N 1 44 SER CA 1 44 SER CB 1 44 SER OG 150.00 -150.00 -148.62 -148.62 -148.62 1.38 1 0 "[ ]" 65 . 1 46 ASP N 1 46 ASP CA 1 46 ASP CB 1 46 ASP CG 30.00 90.00 85.78 85.78 85.78 . . 0 "[ ]" 66 . 1 56 TYR N 1 56 TYR CA 1 56 TYR CB 1 56 TYR CG 30.00 90.00 78.36 78.36 78.36 . . 0 "[ ]" 67 . 1 77 ASP N 1 77 ASP CA 1 77 ASP CB 1 77 ASP CG 20.00 100.00 17.56 17.56 17.56 2.44 1 0 "[ ]" 68 . 1 87 ASN N 1 87 ASN CA 1 87 ASN CB 1 87 ASN CG 30.00 90.00 71.83 71.83 71.83 . . 0 "[ ]" 69 . 1 48 TYR N 1 48 TYR CA 1 48 TYR CB 1 48 TYR CG -100.00 -20.00 -83.31 -83.31 -83.31 . . 0 "[ ]" 70 . 1 7 VAL N 1 7 VAL CA 1 7 VAL CB 1 7 VAL CG1 150.00 -150.00 -177.03 -177.03 -177.03 . . 0 "[ ]" 71 . 1 9 VAL N 1 9 VAL CA 1 9 VAL CB 1 9 VAL CG1 150.00 -150.00 -137.40 -137.40 -137.40 12.60 1 1 [+] 72 . 1 26 VAL N 1 26 VAL CA 1 26 VAL CB 1 26 VAL CG1 30.00 90.00 81.50 81.50 81.50 . . 0 "[ ]" 73 . 1 57 VAL N 1 57 VAL CA 1 57 VAL CB 1 57 VAL CG1 30.00 90.00 42.52 42.52 42.52 . . 0 "[ ]" 74 . 1 59 VAL N 1 59 VAL CA 1 59 VAL CB 1 59 VAL CG1 150.00 -150.00 -154.94 -154.94 -154.94 . . 0 "[ ]" 75 . 1 80 VAL N 1 80 VAL CA 1 80 VAL CB 1 80 VAL CG1 150.00 -150.00 -144.60 -144.60 -144.60 5.40 1 1 [+] 76 . 1 92 VAL N 1 92 VAL CA 1 92 VAL CB 1 92 VAL CG1 150.00 -150.00 -147.10 -147.10 -147.10 2.90 1 0 "[ ]" 77 . 1 103 VAL N 1 103 VAL CA 1 103 VAL CB 1 103 VAL CG1 150.00 -150.00 -146.32 -146.32 -146.32 3.68 1 0 "[ ]" 78 . 1 5 THR N 1 5 THR CA 1 5 THR CB 1 5 THR OG1 30.00 90.00 70.20 70.20 70.20 . . 0 "[ ]" 79 . 1 17 THR N 1 17 THR CA 1 17 THR CB 1 17 THR OG1 150.00 -150.00 166.30 166.30 166.30 . . 0 "[ ]" 80 . 1 18 THR N 1 18 THR CA 1 18 THR CB 1 18 THR OG1 150.00 -150.00 152.49 152.49 152.49 . . 0 "[ ]" 81 . 1 37 THR N 1 37 THR CA 1 37 THR CB 1 37 THR OG1 30.00 90.00 88.48 88.48 88.48 . . 0 "[ ]" 82 . 1 37 THR N 1 37 THR CA 1 37 THR CB 1 37 THR OG1 20.00 100.00 88.48 88.48 88.48 . . 0 "[ ]" 83 . 1 58 THR N 1 58 THR CA 1 58 THR CB 1 58 THR OG1 -90.00 90.00 -61.19 -61.19 -61.19 . . 0 "[ ]" 84 . 1 60 THR N 1 60 THR CA 1 60 THR CB 1 60 THR OG1 30.00 90.00 50.01 50.01 50.01 . . 0 "[ ]" 85 . 1 100 THR N 1 100 THR CA 1 100 THR CB 1 100 THR OG1 30.00 90.00 83.62 83.62 83.62 . . 0 "[ ]" 86 . 1 102 THR N 1 102 THR CA 1 102 THR CB 1 102 THR OG1 30.00 90.00 51.92 51.92 51.92 . . 0 "[ ]" 87 . 1 104 THR N 1 104 THR CA 1 104 THR CB 1 104 THR OG1 30.00 90.00 23.74 23.74 23.74 6.26 1 1 [+] 88 . 1 11 PHE N 1 11 PHE CA 1 11 PHE CB 1 11 PHE CG -90.00 -30.00 -30.55 -30.55 -30.55 . . 0 "[ ]" 89 . 1 13 LEU N 1 13 LEU CA 1 13 LEU CB 1 13 LEU CG 150.00 -150.00 -167.88 -167.88 -167.88 . . 0 "[ ]" 90 . 1 14 THR N 1 14 THR CA 1 14 THR CB 1 14 THR OG1 -100.00 -20.00 -52.62 -52.62 -52.62 . . 0 "[ ]" 91 . 1 16 THR N 1 16 THR CA 1 16 THR CB 1 16 THR OG1 150.00 -150.00 148.26 148.26 148.26 1.74 1 0 "[ ]" 92 . 1 22 ASN N 1 22 ASN CA 1 22 ASN CB 1 22 ASN CG 150.00 -150.00 -148.16 -148.16 -148.16 1.84 1 0 "[ ]" 93 . 1 34 ASP N 1 34 ASP CA 1 34 ASP CB 1 34 ASP CG 150.00 -150.00 -155.72 -155.72 -155.72 . . 0 "[ ]" 94 . 1 39 ASP N 1 39 ASP CA 1 39 ASP CB 1 39 ASP CG -90.00 -30.00 -79.69 -79.69 -79.69 . . 0 "[ ]" 95 . 1 43 LEU N 1 43 LEU CA 1 43 LEU CB 1 43 LEU CG -90.00 -30.00 -55.33 -55.33 -55.33 . . 0 "[ ]" 96 . 1 49 THR N 1 49 THR CA 1 49 THR CB 1 49 THR OG1 -90.00 -30.00 -91.29 -91.29 -91.29 1.29 1 0 "[ ]" 97 . 1 55 TRP N 1 55 TRP CA 1 55 TRP CB 1 55 TRP CG -90.00 -30.00 -28.08 -28.08 -28.08 1.92 1 0 "[ ]" 98 . 1 61 LEU N 1 61 LEU CA 1 61 LEU CB 1 61 LEU CG 140.00 -140.00 178.84 178.84 178.84 . . 0 "[ ]" 99 . 1 67 PHE N 1 67 PHE CA 1 67 PHE CB 1 67 PHE CG -90.00 -30.00 -37.66 -37.66 -37.66 . . 0 "[ ]" 100 . 1 68 GLU N 1 68 GLU CA 1 68 GLU CB 1 68 GLU CG -100.00 -20.00 -64.95 -64.95 -64.95 . . 0 "[ ]" 101 . 1 69 TYR N 1 69 TYR CA 1 69 TYR CB 1 69 TYR CG -90.00 -30.00 -91.08 -91.08 -91.08 1.08 1 0 "[ ]" 102 . 1 71 PHE N 1 71 PHE CA 1 71 PHE CB 1 71 PHE CG 150.00 -150.00 -171.09 -171.09 -171.09 . . 0 "[ ]" 103 . 1 73 ARG N 1 73 ARG CA 1 73 ARG CB 1 73 ARG CG 150.00 -150.00 163.74 163.74 163.74 . . 0 "[ ]" 104 . 1 75 GLU N 1 75 GLU CA 1 75 GLU CB 1 75 GLU CG 150.00 -150.00 -151.15 -151.15 -151.15 . . 0 "[ ]" 105 . 1 82 TRP N 1 82 TRP CA 1 82 TRP CB 1 82 TRP CG -90.00 -30.00 -72.28 -72.28 -72.28 . . 0 "[ ]" 106 . 1 83 GLU N 1 83 GLU CA 1 83 GLU CB 1 83 GLU CG 140.00 -140.00 -176.78 -176.78 -176.78 . . 0 "[ ]" 107 . 1 84 SER N 1 84 SER CA 1 84 SER CB 1 84 SER OG 150.00 -150.00 -173.82 -173.82 -173.82 . . 0 "[ ]" 108 . 1 89 GLU N 1 89 GLU CA 1 89 GLU CB 1 89 GLU CG 30.00 90.00 43.55 43.55 43.55 . . 0 "[ ]" 109 . 1 90 TYR N 1 90 TYR CA 1 90 TYR CB 1 90 TYR CG 150.00 -150.00 -150.95 -150.95 -150.95 . . 0 "[ ]" 110 . 1 105 ASP N 1 105 ASP CA 1 105 ASP CB 1 105 ASP CG -100.00 -20.00 -86.85 -86.85 -86.85 . . 0 "[ ]" stop_ save_
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