NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
482362 | 1nrb | 4043 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1nrb save_dihedral_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 74 _TA_constraint_stats_list.Viol_count 114 _TA_constraint_stats_list.Viol_total 62890.41 _TA_constraint_stats_list.Viol_max 116.82 _TA_constraint_stats_list.Viol_rms 12.75 _TA_constraint_stats_list.Viol_average_all_restraints 2.12 _TA_constraint_stats_list.Viol_average_violations_only 27.58 _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 LYS C 1 2 LYS N 1 2 LYS CA 1 2 LYS C -170.00 -70.00 -169.43 -166.94 -169.37 1.96 16 0 "[ . 1 . 2]" 2 . 1 2 LYS C 1 3 ASP N 1 3 ASP CA 1 3 ASP C -170.00 -70.00 -90.62 -97.11 -97.92 . . 0 "[ . 1 . 2]" 3 . 1 4 GLY C 1 5 TYR N 1 5 TYR CA 1 5 TYR C -170.00 -70.00 -99.83 -85.01 -93.27 . . 0 "[ . 1 . 2]" 4 . 1 6 PRO C 1 7 VAL N 1 7 VAL CA 1 7 VAL C -170.00 -70.00 -110.29 -123.41 -98.68 . . 0 "[ . 1 . 2]" 5 . 1 7 VAL C 1 8 ASP N 1 8 ASP CA 1 8 ASP C -90.00 -40.00 -64.32 -56.48 -59.84 . . 0 "[ . 1 . 2]" 6 . 1 8 ASP C 1 9 SER N 1 9 SER CA 1 9 SER C -90.00 -40.00 -70.32 -77.12 -64.16 . . 0 "[ . 1 . 2]" 7 . 1 10 GLY C 1 11 ASN N 1 11 ASN CA 1 11 ASN C 45.00 95.00 75.29 77.36 76.88 . . 0 "[ . 1 . 2]" 8 . 1 11 ASN C 1 12 CYS N 1 12 CYS CA 1 12 CYS C -170.00 -70.00 -113.27 -127.13 -102.03 . . 0 "[ . 1 . 2]" 9 . 1 12 CYS C 1 13 LYS N 1 13 LYS CA 1 13 LYS C -90.00 -40.00 -64.04 -79.33 -45.98 . . 0 "[ . 1 . 2]" 10 . 1 13 LYS C 1 14 TYR N 1 14 TYR CA 1 14 TYR C -90.00 -40.00 -60.56 -78.98 -43.88 . . 0 "[ . 1 . 2]" 11 . 1 14 TYR C 1 15 GLU N 1 15 GLU CA 1 15 GLU C -90.00 -40.00 -72.09 -44.91 -55.04 1.32 14 0 "[ . 1 . 2]" 12 . 1 15 GLU C 1 16 CYS N 1 16 CYS CA 1 16 CYS C -170.00 -70.00 -157.32 -147.81 -151.02 . . 0 "[ . 1 . 2]" 13 . 1 16 CYS C 1 17 LEU N 1 17 LEU CA 1 17 LEU C -170.00 -70.00 -131.81 -150.74 -103.36 . . 0 "[ . 1 . 2]" 14 . 1 17 LEU C 1 18 LYS N 1 18 LYS CA 1 18 LYS C -170.00 -70.00 -130.54 -139.19 -145.91 . . 0 "[ . 1 . 2]" 15 . 1 18 LYS C 1 19 ASP N 1 19 ASP CA 1 19 ASP C -90.00 -40.00 -71.92 -90.88 -48.00 0.88 10 0 "[ . 1 . 2]" 16 . 1 19 ASP C 1 20 ASP N 1 20 ASP CA 1 20 ASP C -90.00 -40.00 -71.26 -84.09 -57.73 . . 0 "[ . 1 . 2]" 17 . 1 20 ASP C 1 21 TYR N 1 21 TYR CA 1 21 TYR C -90.00 -40.00 -59.21 -74.45 -42.86 . . 0 "[ . 1 . 2]" 18 . 1 21 TYR C 1 22 CYS N 1 22 CYS CA 1 22 CYS C -90.00 -40.00 -70.42 -83.35 -51.46 . . 0 "[ . 1 . 2]" 19 . 1 22 CYS C 1 23 ASN N 1 23 ASN CA 1 23 ASN C -90.00 -40.00 -58.38 -58.11 -58.81 0.41 13 0 "[ . 1 . 2]" 20 . 1 23 ASN C 1 24 ASP N 1 24 ASP CA 1 24 ASP C -90.00 -40.00 -57.27 -71.55 -47.63 . . 0 "[ . 1 . 2]" 21 . 1 24 ASP C 1 25 LEU N 1 25 LEU CA 1 25 LEU C -90.00 -40.00 -44.98 -44.58 -45.17 0.86 7 0 "[ . 1 . 2]" 22 . 1 25 LEU C 1 26 CYS N 1 26 CYS CA 1 26 CYS C -90.00 -40.00 -65.89 -74.52 -45.79 . . 0 "[ . 1 . 2]" 23 . 1 26 CYS C 1 27 LEU N 1 27 LEU CA 1 27 LEU C -90.00 -40.00 -61.93 -60.01 -61.33 . . 0 "[ . 1 . 2]" 24 . 1 27 LEU C 1 28 GLU N 1 28 GLU CA 1 28 GLU C -90.00 -40.00 -63.90 -59.62 -62.87 . . 0 "[ . 1 . 2]" 25 . 1 28 GLU C 1 29 ARG N 1 29 ARG CA 1 29 ARG C -90.00 -40.00 -74.92 -88.61 -60.18 . . 0 "[ . 1 . 2]" 26 . 1 29 ARG C 1 30 LYS N 1 30 LYS CA 1 30 LYS C -170.00 -70.00 98.19 114.90 105.86 116.82 15 20 [**************+*-***] 27 . 1 30 LYS C 1 31 ALA N 1 31 ALA CA 1 31 ALA C -170.00 -70.00 -94.61 -78.17 -82.16 1.95 7 0 "[ . 1 . 2]" 28 . 1 31 ALA C 1 32 ASP N 1 32 ASP CA 1 32 ASP C -90.00 -40.00 -71.92 -84.79 -52.06 . . 0 "[ . 1 . 2]" 29 . 1 32 ASP C 1 33 LYS N 1 33 LYS CA 1 33 LYS C -90.00 -40.00 -149.91 -145.38 -149.93 77.86 18 20 [**************-**+**] 30 . 1 34 GLY C 1 35 TYR N 1 35 TYR CA 1 35 TYR C -170.00 -70.00 -119.11 -147.80 -109.96 . . 0 "[ . 1 . 2]" 31 . 1 35 TYR C 1 36 CYS N 1 36 CYS CA 1 36 CYS C -170.00 -70.00 -101.83 -96.21 -100.89 . . 0 "[ . 1 . 2]" 32 . 1 37 TYR C 1 38 TRP N 1 38 TRP CA 1 38 TRP C -90.00 -40.00 -66.62 -95.83 -52.63 5.83 8 1 "[ . + 1 . 2]" 33 . 1 41 VAL C 1 42 SER N 1 42 SER CA 1 42 SER C -170.00 -70.00 -171.22 -172.74 -172.95 5.57 19 2 "[ . 1 - . +2]" 34 . 1 42 SER C 1 43 CYS N 1 43 CYS CA 1 43 CYS C -170.00 -70.00 -78.32 -74.08 -75.62 2.73 10 0 "[ . 1 . 2]" 35 . 1 43 CYS C 1 44 TYR N 1 44 TYR CA 1 44 TYR C -170.00 -70.00 -139.70 -162.28 -72.16 . . 0 "[ . 1 . 2]" 36 . 1 44 TYR C 1 45 CYS N 1 45 CYS CA 1 45 CYS C -170.00 -70.00 -105.64 -107.58 -109.36 . . 0 "[ . 1 . 2]" 37 . 1 45 CYS C 1 46 TYR N 1 46 TYR CA 1 46 TYR C -170.00 -70.00 -144.64 -150.76 -139.54 . . 0 "[ . 1 . 2]" 38 . 1 47 GLY C 1 48 LEU N 1 48 LEU CA 1 48 LEU C -90.00 -40.00 -69.74 -89.04 -50.39 . . 0 "[ . 1 . 2]" 39 . 1 49 PRO C 1 50 ASP N 1 50 ASP CA 1 50 ASP C -90.00 -40.00 -56.21 -61.43 -50.68 . . 0 "[ . 1 . 2]" 40 . 1 50 ASP C 1 51 ASN N 1 51 ASN CA 1 51 ASN C -170.00 -70.00 -76.93 -85.85 -68.84 1.16 19 0 "[ . 1 . 2]" 41 . 1 53 PRO C 1 54 THR N 1 54 THR CA 1 54 THR C -170.00 -70.00 -122.19 -121.87 -124.92 . . 0 "[ . 1 . 2]" 42 . 1 54 THR C 1 55 LYS N 1 55 LYS CA 1 55 LYS C -90.00 -40.00 -44.78 -61.08 -39.48 0.52 13 0 "[ . 1 . 2]" 43 . 1 58 GLY C 1 59 LYS N 1 59 LYS CA 1 59 LYS C -170.00 -70.00 -105.37 -105.39 -112.21 0.50 9 0 "[ . 1 . 2]" 44 . 1 60 CYS C 1 61 ASN N 1 61 ASN CA 1 61 ASN C -170.00 -70.00 -112.82 -124.06 -136.46 0.24 5 0 "[ . 1 . 2]" 45 . 1 3 ASP N 1 3 ASP CA 1 3 ASP CB 1 3 ASP CG -120.00 0.00 -30.15 -28.23 -28.68 . . 0 "[ . 1 . 2]" 46 . 1 7 VAL N 1 7 VAL CA 1 7 VAL CB 1 7 VAL CG1 -120.00 0.00 -56.32 -69.25 -45.03 . . 0 "[ . 1 . 2]" 47 . 1 8 ASP N 1 8 ASP CA 1 8 ASP CB 1 8 ASP CG 0.00 120.00 62.23 35.00 93.85 . . 0 "[ . 1 . 2]" 48 . 1 9 SER N 1 9 SER CA 1 9 SER CB 1 9 SER OG 0.00 120.00 51.18 0.24 103.93 . . 0 "[ . 1 . 2]" 49 . 1 11 ASN N 1 11 ASN CA 1 11 ASN CB 1 11 ASN CG 120.00 -120.00 -136.26 -162.02 -119.04 0.96 17 0 "[ . 1 . 2]" 50 . 1 12 CYS N 1 12 CYS CA 1 12 CYS CB 1 12 CYS SG -120.00 0.00 -82.63 -111.42 -38.92 . . 0 "[ . 1 . 2]" 51 . 1 14 TYR N 1 14 TYR CA 1 14 TYR CB 1 14 TYR CG -120.00 0.00 -53.79 -65.15 -42.94 . . 0 "[ . 1 . 2]" 52 . 1 16 CYS N 1 16 CYS CA 1 16 CYS CB 1 16 CYS SG 0.00 120.00 81.45 33.49 122.10 2.10 1 0 "[ . 1 . 2]" 53 . 1 19 ASP N 1 19 ASP CA 1 19 ASP CB 1 19 ASP CG 120.00 -120.00 -164.76 -151.11 -165.17 . . 0 "[ . 1 . 2]" 54 . 1 20 ASP N 1 20 ASP CA 1 20 ASP CB 1 20 ASP CG 0.00 120.00 55.98 0.21 119.74 . . 0 "[ . 1 . 2]" 55 . 1 21 TYR N 1 21 TYR CA 1 21 TYR CB 1 21 TYR CG 120.00 -120.00 171.41 171.93 169.35 . . 0 "[ . 1 . 2]" 56 . 1 22 CYS N 1 22 CYS CA 1 22 CYS CB 1 22 CYS SG -120.00 0.00 -86.38 -71.09 -73.12 4.29 20 0 "[ . 1 . 2]" 57 . 1 23 ASN N 1 23 ASN CA 1 23 ASN CB 1 23 ASN CG 120.00 -120.00 -170.96 -160.06 -164.23 . . 0 "[ . 1 . 2]" 58 . 1 24 ASP N 1 24 ASP CA 1 24 ASP CB 1 24 ASP CG 120.00 -120.00 -169.28 172.05 -160.02 . . 0 "[ . 1 . 2]" 59 . 1 26 CYS N 1 26 CYS CA 1 26 CYS CB 1 26 CYS SG -120.00 0.00 -90.52 -91.79 -92.91 1.45 18 0 "[ . 1 . 2]" 60 . 1 32 ASP N 1 32 ASP CA 1 32 ASP CB 1 32 ASP CG 120.00 -120.00 -151.36 -159.86 -144.10 . . 0 "[ . 1 . 2]" 61 . 1 35 TYR N 1 35 TYR CA 1 35 TYR CB 1 35 TYR CG 0.00 120.00 53.97 41.22 81.53 . . 0 "[ . 1 . 2]" 62 . 1 36 CYS N 1 36 CYS CA 1 36 CYS CB 1 36 CYS SG 120.00 -120.00 -175.59 163.51 -130.74 . . 0 "[ . 1 . 2]" 63 . 1 37 TYR N 1 37 TYR CA 1 37 TYR CB 1 37 TYR CG 120.00 -120.00 -167.33 166.90 -144.20 . . 0 "[ . 1 . 2]" 64 . 1 38 TRP N 1 38 TRP CA 1 38 TRP CB 1 38 TRP CG -120.00 0.00 -105.66 -103.59 -107.92 2.40 14 0 "[ . 1 . 2]" 65 . 1 42 SER N 1 42 SER CA 1 42 SER CB 1 42 SER OG -120.00 0.00 -61.36 -110.08 -2.67 . . 0 "[ . 1 . 2]" 66 . 1 43 CYS N 1 43 CYS CA 1 43 CYS CB 1 43 CYS SG -120.00 0.00 -109.19 -121.32 -89.34 1.32 18 0 "[ . 1 . 2]" 67 . 1 44 TYR N 1 44 TYR CA 1 44 TYR CB 1 44 TYR CG 120.00 -120.00 -159.51 -155.11 -157.06 . . 0 "[ . 1 . 2]" 68 . 1 45 CYS N 1 45 CYS CA 1 45 CYS CB 1 45 CYS SG -120.00 0.00 -65.76 -99.51 -47.07 . . 0 "[ . 1 . 2]" 69 . 1 46 TYR N 1 46 TYR CA 1 46 TYR CB 1 46 TYR CG -120.00 0.00 -72.68 -83.11 -63.80 . . 0 "[ . 1 . 2]" 70 . 1 50 ASP N 1 50 ASP CA 1 50 ASP CB 1 50 ASP CG -120.00 0.00 -105.21 -106.59 -110.00 . . 0 "[ . 1 . 2]" 71 . 1 51 ASN N 1 51 ASN CA 1 51 ASN CB 1 51 ASN CG 0.00 120.00 58.99 37.54 93.92 . . 0 "[ . 1 . 2]" 72 . 1 52 SER N 1 52 SER CA 1 52 SER CB 1 52 SER OG 120.00 -120.00 -175.82 143.81 129.95 0.29 6 0 "[ . 1 . 2]" 73 . 1 57 SER N 1 57 SER CA 1 57 SER CB 1 57 SER OG 0.00 120.00 48.71 69.54 64.75 . . 0 "[ . 1 . 2]" 74 . 1 60 CYS N 1 60 CYS CA 1 60 CYS CB 1 60 CYS SG 120.00 -120.00 -176.44 -172.72 -177.87 . . 0 "[ . 1 . 2]" stop_ save_
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