NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
402630 | 1wfm | 10074 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1wfm save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 79 _TA_constraint_stats_list.Viol_count 196 _TA_constraint_stats_list.Viol_total 2934.34 _TA_constraint_stats_list.Viol_max 2.58 _TA_constraint_stats_list.Viol_rms 0.31 _TA_constraint_stats_list.Viol_average_all_restraints 0.09 _TA_constraint_stats_list.Viol_average_violations_only 0.75 _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 PHI 1 13 PRO C 1 14 LYS N 1 14 LYS CA 1 14 LYS C -166.40 -106.40 -111.19 -107.40 -108.83 0.38 8 0 "[ . 1 . 2]" 2 PSI 1 14 LYS N 1 14 LYS CA 1 14 LYS C 1 15 LEU N 121.30 -178.70 145.99 146.70 146.11 . . 0 "[ . 1 . 2]" 3 PHI 1 14 LYS C 1 15 LEU N 1 15 LEU CA 1 15 LEU C -167.50 -107.50 -141.01 -159.50 -135.49 . . 0 "[ . 1 . 2]" 4 PSI 1 15 LEU N 1 15 LEU CA 1 15 LEU C 1 16 HIS N 102.80 162.80 117.31 106.41 136.61 . . 0 "[ . 1 . 2]" 5 PHI 1 15 LEU C 1 16 HIS N 1 16 HIS CA 1 16 HIS C -132.00 -72.00 -88.48 -87.61 -88.55 . . 0 "[ . 1 . 2]" 6 PSI 1 16 HIS N 1 16 HIS CA 1 16 HIS C 1 17 TYR N 103.50 163.50 139.95 144.26 141.98 . . 0 "[ . 1 . 2]" 7 PHI 1 16 HIS C 1 17 TYR N 1 17 TYR CA 1 17 TYR C -159.00 -99.00 -157.30 -159.90 -144.36 0.90 2 0 "[ . 1 . 2]" 8 PSI 1 17 TYR N 1 17 TYR CA 1 17 TYR C 1 18 CYS N 134.80 -165.20 140.68 134.27 153.57 0.53 12 0 "[ . 1 . 2]" 9 PHI 1 17 TYR C 1 18 CYS N 1 18 CYS CA 1 18 CYS C -124.90 -64.90 -115.55 -112.58 -113.69 0.65 16 0 "[ . 1 . 2]" 10 PSI 1 18 CYS N 1 18 CYS CA 1 18 CYS C 1 19 LEU N 84.40 144.40 106.52 96.90 114.46 . . 0 "[ . 1 . 2]" 11 PHI 1 18 CYS C 1 19 LEU N 1 19 LEU CA 1 19 LEU C -135.00 -75.00 -81.59 -86.54 -88.99 0.98 17 0 "[ . 1 . 2]" 12 PSI 1 19 LEU N 1 19 LEU CA 1 19 LEU C 1 20 ASP N 99.70 159.70 131.95 120.47 141.70 . . 0 "[ . 1 . 2]" 13 PHI 1 19 LEU C 1 20 ASP N 1 20 ASP CA 1 20 ASP C -160.50 -100.50 -155.29 -153.60 -155.71 0.74 15 0 "[ . 1 . 2]" 14 PSI 1 20 ASP N 1 20 ASP CA 1 20 ASP C 1 21 TYR N 112.40 172.40 113.48 114.23 113.20 1.70 20 0 "[ . 1 . 2]" 15 PHI 1 20 ASP C 1 21 TYR N 1 21 TYR CA 1 21 TYR C -146.70 -86.70 -99.70 -98.03 -99.36 . . 0 "[ . 1 . 2]" 16 PSI 1 21 TYR N 1 21 TYR CA 1 21 TYR C 1 22 ASP N 96.30 156.30 119.16 113.71 112.72 . . 0 "[ . 1 . 2]" 17 PHI 1 21 TYR C 1 22 ASP N 1 22 ASP CA 1 22 ASP C -149.00 -89.00 -95.95 -123.61 -88.20 0.80 15 0 "[ . 1 . 2]" 18 PSI 1 22 ASP N 1 22 ASP CA 1 22 ASP C 1 23 CYS N 87.80 147.80 86.22 85.57 86.71 2.23 14 0 "[ . 1 . 2]" 19 PHI 1 22 ASP C 1 23 CYS N 1 23 CYS CA 1 23 CYS C -93.20 -33.20 -42.43 -44.61 -40.64 . . 0 "[ . 1 . 2]" 20 PSI 1 23 CYS N 1 23 CYS CA 1 23 CYS C 1 24 GLN N -58.00 2.00 -35.32 -42.82 -31.88 . . 0 "[ . 1 . 2]" 21 PHI 1 46 CYS C 1 47 TYR N 1 47 TYR CA 1 47 TYR C 177.20 -122.80 -154.67 -152.75 -153.81 . . 0 "[ . 1 . 2]" 22 PSI 1 47 TYR N 1 47 TYR CA 1 47 TYR C 1 48 VAL N 130.70 -169.30 155.85 144.46 162.48 . . 0 "[ . 1 . 2]" 23 PHI 1 47 TYR C 1 48 VAL N 1 48 VAL CA 1 48 VAL C -151.60 -91.60 -91.33 -92.14 -90.43 1.17 4 0 "[ . 1 . 2]" 24 PSI 1 48 VAL N 1 48 VAL CA 1 48 VAL C 1 49 GLN N 103.70 163.70 146.09 135.61 157.35 . . 0 "[ . 1 . 2]" 25 PHI 1 52 VAL C 1 53 ALA N 1 53 ALA CA 1 53 ALA C -139.20 -79.20 -129.98 -139.69 -113.30 0.49 14 0 "[ . 1 . 2]" 26 PSI 1 53 ALA N 1 53 ALA CA 1 53 ALA C 1 54 ASN N 98.00 158.00 110.31 97.14 116.44 0.86 11 0 "[ . 1 . 2]" 27 PHI 1 53 ALA C 1 54 ASN N 1 54 ASN CA 1 54 ASN C -114.20 -54.20 -108.93 -109.20 -111.29 0.37 17 0 "[ . 1 . 2]" 28 PSI 1 54 ASN N 1 54 ASN CA 1 54 ASN C 1 55 ARG N 139.30 -160.70 171.35 168.48 162.42 . . 0 "[ . 1 . 2]" 29 PHI 1 54 ASN C 1 55 ARG N 1 55 ARG CA 1 55 ARG C -93.30 -33.30 -65.91 -82.71 -32.42 0.88 11 0 "[ . 1 . 2]" 30 PSI 1 55 ARG N 1 55 ARG CA 1 55 ARG C 1 56 THR N -55.20 4.80 -10.70 -4.81 -11.49 1.54 19 0 "[ . 1 . 2]" 31 PHI 1 55 ARG C 1 56 THR N 1 56 THR CA 1 56 THR C -134.70 -74.70 -97.41 -135.93 -75.12 1.23 11 0 "[ . 1 . 2]" 32 PSI 1 56 THR N 1 56 THR CA 1 56 THR C 1 57 GLY N -36.50 23.50 -24.91 -26.48 -27.65 . . 0 "[ . 1 . 2]" 33 PHI 1 60 GLU C 1 61 ALA N 1 61 ALA CA 1 61 ALA C -171.40 -111.40 -157.78 -172.35 -133.25 0.95 18 0 "[ . 1 . 2]" 34 PSI 1 61 ALA N 1 61 ALA CA 1 61 ALA C 1 62 GLN N 125.20 -174.80 163.31 166.96 166.56 . . 0 "[ . 1 . 2]" 35 PHI 1 61 ALA C 1 62 GLN N 1 62 GLN CA 1 62 GLN C -162.50 -102.50 -157.38 -163.37 -136.88 0.87 2 0 "[ . 1 . 2]" 36 PSI 1 62 GLN N 1 62 GLN CA 1 62 GLN C 1 63 THR N 118.00 178.00 171.09 174.14 173.74 . . 0 "[ . 1 . 2]" 37 PHI 1 62 GLN C 1 63 THR N 1 63 THR CA 1 63 THR C -158.70 -98.70 -104.45 -114.52 -96.14 2.56 19 0 "[ . 1 . 2]" 38 PSI 1 63 THR N 1 63 THR CA 1 63 THR C 1 64 ALA N 124.40 -175.60 179.27 179.53 179.52 0.93 19 0 "[ . 1 . 2]" 39 PHI 1 65 LEU C 1 66 LYS N 1 66 LYS CA 1 66 LYS C -155.80 -95.80 -139.46 -156.20 -116.41 0.40 4 0 "[ . 1 . 2]" 40 PSI 1 66 LYS N 1 66 LYS CA 1 66 LYS C 1 67 LYS N 126.20 -173.80 160.55 138.39 -174.31 . . 0 "[ . 1 . 2]" 41 PHI 1 66 LYS C 1 67 LYS N 1 67 LYS CA 1 67 LYS C -118.70 -58.70 -77.89 -80.91 -92.39 1.20 13 0 "[ . 1 . 2]" 42 PSI 1 67 LYS N 1 67 LYS CA 1 67 LYS C 1 68 ARG N 99.10 159.10 126.17 111.95 107.49 . . 0 "[ . 1 . 2]" 43 PHI 1 68 ARG C 1 69 GLN N 1 69 GLN CA 1 69 GLN C -148.20 -88.20 -141.74 -148.45 -120.47 0.25 10 0 "[ . 1 . 2]" 44 PSI 1 69 GLN N 1 69 GLN CA 1 69 GLN C 1 70 LEU N 124.20 -175.80 167.88 151.95 -177.77 . . 0 "[ . 1 . 2]" 45 PHI 1 71 HIS C 1 72 THR N 1 72 THR CA 1 72 THR C -131.20 -71.20 -79.63 -82.66 -88.78 0.34 4 0 "[ . 1 . 2]" 46 PSI 1 72 THR N 1 72 THR CA 1 72 THR C 1 73 THR N 102.30 162.30 142.35 148.86 146.28 . . 0 "[ . 1 . 2]" 47 PHI 1 83 ALA C 1 84 GLU N 1 84 GLU CA 1 84 GLU C -90.50 -30.50 -59.39 -54.04 -54.44 . . 0 "[ . 1 . 2]" 48 PSI 1 84 GLU N 1 84 GLU CA 1 84 GLU C 1 85 GLU N -60.10 -0.10 -20.60 -27.51 -16.92 . . 0 "[ . 1 . 2]" 49 PHI 1 84 GLU C 1 85 GLU N 1 85 GLU CA 1 85 GLU C -98.70 -38.70 -84.04 -85.90 -86.17 . . 0 "[ . 1 . 2]" 50 PSI 1 85 GLU N 1 85 GLU CA 1 85 GLU C 1 86 GLU N -57.20 2.80 -8.88 -17.53 -1.68 . . 0 "[ . 1 . 2]" 51 PHI 1 85 GLU C 1 86 GLU N 1 86 GLU CA 1 86 GLU C -122.70 -62.70 -113.95 -109.17 -110.93 . . 0 "[ . 1 . 2]" 52 PSI 1 86 GLU N 1 86 GLU CA 1 86 GLU C 1 87 LEU N -32.50 27.50 -0.60 11.45 10.79 . . 0 "[ . 1 . 2]" 53 PHI 1 92 LEU C 1 93 THR N 1 93 THR CA 1 93 THR C -146.20 -86.20 -124.44 -146.59 -105.37 0.39 7 0 "[ . 1 . 2]" 54 PSI 1 93 THR N 1 93 THR CA 1 93 THR C 1 94 LEU N 94.20 154.20 112.21 97.37 131.01 . . 0 "[ . 1 . 2]" 55 PHI 1 93 THR C 1 94 LEU N 1 94 LEU CA 1 94 LEU C -136.90 -76.90 -82.88 -80.33 -83.24 0.97 19 0 "[ . 1 . 2]" 56 PSI 1 94 LEU N 1 94 LEU CA 1 94 LEU C 1 95 THR N 99.40 159.40 142.19 148.12 147.18 . . 0 "[ . 1 . 2]" 57 PHI 1 94 LEU C 1 95 THR N 1 95 THR CA 1 95 THR C -148.00 -88.00 -141.55 -149.59 -119.62 1.59 2 0 "[ . 1 . 2]" 58 PSI 1 95 THR N 1 95 THR CA 1 95 THR C 1 96 LEU N 112.60 172.60 132.47 146.53 145.00 . . 0 "[ . 1 . 2]" 59 PHI 1 95 THR C 1 96 LEU N 1 96 LEU CA 1 96 LEU C -152.00 -92.00 -107.31 -127.14 -91.93 0.07 19 0 "[ . 1 . 2]" 60 PSI 1 96 LEU N 1 96 LEU CA 1 96 LEU C 1 97 ARG N 98.90 158.90 99.09 97.47 103.94 1.43 16 0 "[ . 1 . 2]" 61 PHI 1 96 LEU C 1 97 ARG N 1 97 ARG CA 1 97 ARG C -139.30 -79.30 -97.04 -97.15 -98.18 . . 0 "[ . 1 . 2]" 62 PSI 1 97 ARG N 1 97 ARG CA 1 97 ARG C 1 98 THR N 109.10 169.10 156.18 149.45 146.35 . . 0 "[ . 1 . 2]" 63 PHI 1 97 ARG C 1 98 THR N 1 98 THR CA 1 98 THR C -161.60 -101.60 -110.53 -100.90 -101.25 0.70 2 0 "[ . 1 . 2]" 64 PSI 1 98 THR N 1 98 THR CA 1 98 THR C 1 99 CYS N 116.50 176.50 136.54 142.67 137.44 0.23 18 0 "[ . 1 . 2]" 65 PHI 1 109 GLY C 1 110 GLU N 1 110 GLU CA 1 110 GLU C -168.10 -108.10 -113.60 -132.65 -107.35 0.75 3 0 "[ . 1 . 2]" 66 PSI 1 110 GLU N 1 110 GLU CA 1 110 GLU C 1 111 LEU N 116.50 176.50 137.30 145.10 143.88 . . 0 "[ . 1 . 2]" 67 PHI 1 110 GLU C 1 111 LEU N 1 111 LEU CA 1 111 LEU C -169.10 -109.10 -127.35 -148.26 -110.48 . . 0 "[ . 1 . 2]" 68 PSI 1 111 LEU N 1 111 LEU CA 1 111 LEU C 1 112 ARG N 103.80 163.80 126.66 145.07 144.94 0.89 19 0 "[ . 1 . 2]" 69 PHI 1 111 LEU C 1 112 ARG N 1 112 ARG CA 1 112 ARG C -133.60 -73.60 -99.93 -130.48 -76.96 . . 0 "[ . 1 . 2]" 70 PSI 1 112 ARG N 1 112 ARG CA 1 112 ARG C 1 113 LEU N 99.80 159.80 140.91 141.43 139.09 . . 0 "[ . 1 . 2]" 71 PHI 1 112 ARG C 1 113 LEU N 1 113 LEU CA 1 113 LEU C -154.60 -94.60 -143.13 -154.50 -124.42 . . 0 "[ . 1 . 2]" 72 PSI 1 113 LEU N 1 113 LEU CA 1 113 LEU C 1 114 GLY N 112.20 172.20 173.19 171.82 174.78 2.58 17 0 "[ . 1 . 2]" 73 PHI 1 119 SER C 1 120 VAL N 1 120 VAL CA 1 120 VAL C -143.10 -83.10 -130.70 -117.99 -119.41 0.60 17 0 "[ . 1 . 2]" 74 PSI 1 120 VAL N 1 120 VAL CA 1 120 VAL C 1 121 PRO N 104.70 164.70 136.13 136.67 136.21 . . 0 "[ . 1 . 2]" 75 PSI 1 121 PRO N 1 121 PRO CA 1 121 PRO C 1 122 LEU N 110.40 170.40 171.19 171.46 171.34 1.69 9 0 "[ . 1 . 2]" 76 PHI 1 123 GLY C 1 124 ALA N 1 124 ALA CA 1 124 ALA C -134.20 -74.20 -126.63 -132.63 -119.18 . . 0 "[ . 1 . 2]" 77 PSI 1 124 ALA N 1 124 ALA CA 1 124 ALA C 1 125 ALA N 101.20 161.20 104.44 100.72 100.70 1.12 6 0 "[ . 1 . 2]" 78 PHI 1 124 ALA C 1 125 ALA N 1 125 ALA CA 1 125 ALA C -117.20 -57.20 -68.91 -69.19 -72.29 0.17 17 0 "[ . 1 . 2]" 79 PSI 1 125 ALA N 1 125 ALA CA 1 125 ALA C 1 126 GLN N 106.00 166.00 128.65 128.40 124.40 . . 0 "[ . 1 . 2]" stop_ save_
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