NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
454699 | 3ci2 | 1870 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_3ci2 save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 94 _TA_constraint_stats_list.Viol_count 431 _TA_constraint_stats_list.Viol_total 24296.61 _TA_constraint_stats_list.Viol_max 17.01 _TA_constraint_stats_list.Viol_rms 1.67 _TA_constraint_stats_list.Viol_average_all_restraints 0.65 _TA_constraint_stats_list.Viol_average_violations_only 2.82 _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 3 LEU C 1 4 LYS N 1 4 LYS CA 1 4 LYS C -180.00 -10.00 -106.10 -139.94 -14.20 . . 0 "[ . 1 . 2]" 2 . 1 4 LYS C 1 5 THR N 1 5 THR CA 1 5 THR C -140.00 -100.00 -108.03 -128.94 -97.41 2.59 15 0 "[ . 1 . 2]" 3 . 1 5 THR C 1 6 GLU N 1 6 GLU CA 1 6 GLU C -180.00 -130.00 -141.14 -145.63 -153.11 0.23 19 0 "[ . 1 . 2]" 4 . 1 5 THR OG1 1 5 THR CB 1 5 THR CA 1 5 THR N 0.00 120.00 48.61 34.75 59.49 . . 0 "[ . 1 . 2]" 5 . 1 6 GLU C 1 7 TRP N 1 7 TRP CA 1 7 TRP C -140.00 -100.00 -130.26 -119.10 -126.45 0.77 18 0 "[ . 1 . 2]" 6 . 1 6 GLU CG 1 6 GLU CB 1 6 GLU CA 1 6 GLU N 0.00 120.00 65.35 49.94 125.50 5.50 1 1 "[+ . 1 . 2]" 7 . 1 7 TRP C 1 8 PRO N 1 8 PRO CA 1 8 PRO C -180.00 -10.00 -67.55 -70.71 -74.14 . . 0 "[ . 1 . 2]" 8 . 1 7 TRP CG 1 7 TRP CB 1 7 TRP CA 1 7 TRP N -120.00 0.00 -74.81 -69.58 -70.70 . . 0 "[ . 1 . 2]" 9 . 1 8 PRO C 1 9 GLU N 1 9 GLU CA 1 9 GLU C -80.00 -50.00 -57.16 -52.18 -56.13 3.62 11 0 "[ . 1 . 2]" 10 . 1 9 GLU C 1 10 LEU N 1 10 LEU CA 1 10 LEU C -110.00 -80.00 -93.31 -102.06 -103.97 2.93 16 0 "[ . 1 . 2]" 11 . 1 10 LEU C 1 11 VAL N 1 11 VAL CA 1 11 VAL C -80.00 -50.00 -62.72 -84.71 -45.91 4.71 3 0 "[ . 1 . 2]" 12 . 1 11 VAL CG1 1 11 VAL CB 1 11 VAL CA 1 11 VAL N 120.00 -120.00 176.81 160.24 -169.21 . . 0 "[ . 1 . 2]" 13 . 1 11 VAL C 1 12 GLY N 1 12 GLY CA 1 12 GLY C 0.00 180.00 86.12 49.01 113.56 . . 0 "[ . 1 . 2]" 14 . 1 12 GLY C 1 13 LYS N 1 13 LYS CA 1 13 LYS C -140.00 -100.00 -117.95 -120.58 -121.05 . . 0 "[ . 1 . 2]" 15 . 1 13 LYS C 1 14 SER N 1 14 SER CA 1 14 SER C -85.00 -45.00 -86.99 -86.55 -87.19 6.01 14 2 "[ . - 1 +. 2]" 16 . 1 14 SER C 1 15 VAL N 1 15 VAL CA 1 15 VAL C -80.00 -40.00 -54.93 -80.98 -38.90 1.10 8 0 "[ . 1 . 2]" 17 . 1 14 SER OG 1 14 SER CB 1 14 SER CA 1 14 SER N 0.00 120.00 48.38 57.57 46.46 2.66 14 0 "[ . 1 . 2]" 18 . 1 15 VAL C 1 16 GLU N 1 16 GLU CA 1 16 GLU C -80.00 -40.00 -66.21 -85.42 -53.01 5.42 11 1 "[ . 1+ . 2]" 19 . 1 16 GLU C 1 17 GLU N 1 17 GLU CA 1 17 GLU C -75.00 -45.00 -61.12 -77.46 -49.88 2.46 8 0 "[ . 1 . 2]" 20 . 1 17 GLU C 1 18 ALA N 1 18 ALA CA 1 18 ALA C -75.00 -45.00 -50.95 -54.38 -62.41 0.42 3 0 "[ . 1 . 2]" 21 . 1 18 ALA C 1 19 LYS N 1 19 LYS CA 1 19 LYS C -75.00 -45.00 -50.86 -62.05 -44.55 0.45 12 0 "[ . 1 . 2]" 22 . 1 19 LYS C 1 20 LYS N 1 20 LYS CA 1 20 LYS C -80.00 -50.00 -51.68 -56.98 -47.46 2.54 3 0 "[ . 1 . 2]" 23 . 1 20 LYS C 1 21 VAL N 1 21 VAL CA 1 21 VAL C -85.00 -55.00 -64.82 -85.25 -54.33 0.67 19 0 "[ . 1 . 2]" 24 . 1 21 VAL C 1 22 ILE N 1 22 ILE CA 1 22 ILE C -80.00 -50.00 -54.20 -54.38 -54.98 1.89 15 0 "[ . 1 . 2]" 25 . 1 21 VAL CG1 1 21 VAL CB 1 21 VAL CA 1 21 VAL N 120.00 -120.00 176.50 172.63 -179.97 . . 0 "[ . 1 . 2]" 26 . 1 22 ILE C 1 23 LEU N 1 23 LEU CA 1 23 LEU C -80.00 -50.00 -60.22 -73.22 -52.68 . . 0 "[ . 1 . 2]" 27 . 1 22 ILE CG1 1 22 ILE CB 1 22 ILE CA 1 22 ILE N -120.00 0.00 -66.83 -70.52 -62.21 . . 0 "[ . 1 . 2]" 28 . 1 23 LEU CG 1 23 LEU CB 1 23 LEU CA 1 23 LEU N -120.00 0.00 -70.74 -85.37 -55.74 . . 0 "[ . 1 . 2]" 29 . 1 23 LEU C 1 24 GLN N 1 24 GLN CA 1 24 GLN C -90.00 -60.00 -65.93 -80.27 -57.69 2.31 16 0 "[ . 1 . 2]" 30 . 1 24 GLN C 1 25 ASP N 1 25 ASP CA 1 25 ASP C -95.00 -55.00 -86.04 -98.16 -62.78 3.16 16 0 "[ . 1 . 2]" 31 . 1 25 ASP C 1 26 LYS N 1 26 LYS CA 1 26 LYS C -140.00 -100.00 -118.68 -122.76 -124.74 1.28 16 0 "[ . 1 . 2]" 32 . 1 26 LYS CG 1 26 LYS CB 1 26 LYS CA 1 26 LYS N 120.00 -120.00 -165.38 -167.01 -168.49 3.01 9 0 "[ . 1 . 2]" 33 . 1 26 LYS C 1 27 PRO N 1 27 PRO CA 1 27 PRO C -180.00 -10.00 -21.13 -90.95 -7.77 2.23 10 0 "[ . 1 . 2]" 34 . 1 27 PRO C 1 28 GLU N 1 28 GLU CA 1 28 GLU C -90.00 -60.00 -81.95 -85.74 -86.97 1.53 19 0 "[ . 1 . 2]" 35 . 1 28 GLU C 1 29 ALA N 1 29 ALA CA 1 29 ALA C -75.00 -45.00 -52.81 -71.22 -38.17 6.83 17 3 "[ . * 1 . +- 2]" 36 . 1 29 ALA C 1 30 GLN N 1 30 GLN CA 1 30 GLN C -115.00 -75.00 -80.88 -93.26 -72.21 2.79 5 0 "[ . 1 . 2]" 37 . 1 30 GLN C 1 31 ILE N 1 31 ILE CA 1 31 ILE C -115.00 -75.00 -78.81 -80.77 -93.14 4.54 20 0 "[ . 1 . 2]" 38 . 1 31 ILE C 1 32 ILE N 1 32 ILE CA 1 32 ILE C -140.00 -100.00 -118.99 -139.30 -102.27 . . 0 "[ . 1 . 2]" 39 . 1 31 ILE CG1 1 31 ILE CB 1 31 ILE CA 1 31 ILE N -120.00 0.00 -61.97 -74.26 -51.29 . . 0 "[ . 1 . 2]" 40 . 1 32 ILE C 1 33 VAL N 1 33 VAL CA 1 33 VAL C -105.00 -75.00 -95.23 -72.79 -81.07 2.25 13 0 "[ . 1 . 2]" 41 . 1 32 ILE CG1 1 32 ILE CB 1 32 ILE CA 1 32 ILE N -120.00 0.00 -76.43 -110.96 -48.02 . . 0 "[ . 1 . 2]" 42 . 1 33 VAL C 1 34 LEU N 1 34 LEU CA 1 34 LEU C -140.00 -100.00 -133.39 -132.00 -135.20 2.42 1 0 "[ . 1 . 2]" 43 . 1 34 LEU C 1 35 PRO N 1 35 PRO CA 1 35 PRO C -180.00 -10.00 -69.33 -59.58 -64.66 . . 0 "[ . 1 . 2]" 44 . 1 34 LEU CG 1 34 LEU CB 1 34 LEU CA 1 34 LEU N -120.00 0.00 -87.45 -122.78 -57.43 2.78 13 0 "[ . 1 . 2]" 45 . 1 35 PRO C 1 36 VAL N 1 36 VAL CA 1 36 VAL C -75.00 -45.00 -43.00 -40.86 -41.41 6.19 8 3 "[ -* . + 1 . 2]" 46 . 1 36 VAL C 1 37 GLY N 1 37 GLY CA 1 37 GLY C 0.00 180.00 110.51 95.84 119.51 . . 0 "[ . 1 . 2]" 47 . 1 37 GLY C 1 38 THR N 1 38 THR CA 1 38 THR C -80.00 -50.00 -53.55 -58.24 -60.04 4.97 9 0 "[ . 1 . 2]" 48 . 1 38 THR C 1 39 ILE N 1 39 ILE CA 1 39 ILE C -85.00 -55.00 -64.36 -86.46 -50.31 4.69 15 0 "[ . 1 . 2]" 49 . 1 38 THR OG1 1 38 THR CB 1 38 THR CA 1 38 THR N -120.00 0.00 -62.53 -110.07 12.97 12.97 11 2 "[ . 1+ .- 2]" 50 . 1 39 ILE C 1 40 VAL N 1 40 VAL CA 1 40 VAL C -140.00 -100.00 -115.12 -105.18 -110.62 2.74 7 0 "[ . 1 . 2]" 51 . 1 39 ILE CG1 1 39 ILE CB 1 39 ILE CA 1 39 ILE N -120.00 0.00 -62.81 -56.83 -58.33 . . 0 "[ . 1 . 2]" 52 . 1 40 VAL C 1 41 THR N 1 41 THR CA 1 41 THR C -85.00 -55.00 -84.89 -80.20 -83.47 11.80 4 5 "[ +.* 1 * * - 2]" 53 . 1 40 VAL CG1 1 40 VAL CB 1 40 VAL CA 1 40 VAL N -120.00 0.00 -87.77 -131.03 -38.44 11.03 14 4 "[ * * +. -2]" 54 . 1 41 THR C 1 42 MET N 1 42 MET CA 1 42 MET C -90.00 -60.00 -93.21 -99.77 -58.10 9.77 2 9 "[ + * -* **.* **2]" 55 . 1 41 THR OG1 1 41 THR CB 1 41 THR CA 1 41 THR N 0.00 120.00 -0.50 -8.85 39.39 8.85 18 8 "[ * * **1 -*.* + 2]" 56 . 1 42 MET C 1 43 GLU N 1 43 GLU CA 1 43 GLU C -80.00 -50.00 -77.99 -78.53 -80.49 5.03 4 1 "[ +. 1 . 2]" 57 . 1 43 GLU CG 1 43 GLU CB 1 43 GLU CA 1 43 GLU N 0.00 120.00 67.40 45.43 84.19 . . 0 "[ . 1 . 2]" 58 . 1 43 GLU C 1 44 TYR N 1 44 TYR CA 1 44 TYR C -170.00 -70.00 -123.01 -100.25 -111.83 . . 0 "[ . 1 . 2]" 59 . 1 44 TYR C 1 45 ARG N 1 45 ARG CA 1 45 ARG C -115.00 -75.00 -93.39 -88.65 -88.96 1.43 4 0 "[ . 1 . 2]" 60 . 1 44 TYR CG 1 44 TYR CB 1 44 TYR CA 1 44 TYR N 120.00 -120.00 -156.72 179.60 -133.69 . . 0 "[ . 1 . 2]" 61 . 1 45 ARG C 1 46 ILE N 1 46 ILE CA 1 46 ILE C -75.00 -45.00 -52.61 -44.54 -52.20 4.13 12 0 "[ . 1 . 2]" 62 . 1 45 ARG CG 1 45 ARG CB 1 45 ARG CA 1 45 ARG N -120.00 0.00 -85.19 -59.33 -59.91 9.36 16 2 "[ - . 1 .+ 2]" 63 . 1 46 ILE C 1 47 ASP N 1 47 ASP CA 1 47 ASP C -95.00 -55.00 -76.98 -58.23 -60.91 4.30 12 0 "[ . 1 . 2]" 64 . 1 46 ILE CG1 1 46 ILE CB 1 46 ILE CA 1 46 ILE N 120.00 -120.00 -176.54 -177.06 -177.80 . . 0 "[ . 1 . 2]" 65 . 1 47 ASP C 1 48 ARG N 1 48 ARG CA 1 48 ARG C -180.00 -130.00 -137.02 -132.21 -135.06 6.05 12 1 "[ . 1 + . 2]" 66 . 1 47 ASP CG 1 47 ASP CB 1 47 ASP CA 1 47 ASP N 0.00 120.00 55.23 50.02 48.56 . . 0 "[ . 1 . 2]" 67 . 1 48 ARG C 1 49 VAL N 1 49 VAL CA 1 49 VAL C -115.00 -65.00 -105.65 -117.27 -62.04 2.96 11 0 "[ . 1 . 2]" 68 . 1 49 VAL C 1 50 ARG N 1 50 ARG CA 1 50 ARG C -100.00 -50.00 -80.42 -103.66 -45.98 4.02 14 0 "[ . 1 . 2]" 69 . 1 49 VAL CG1 1 49 VAL CB 1 49 VAL CA 1 49 VAL N 120.00 -120.00 -163.30 -168.55 -169.87 . . 0 "[ . 1 . 2]" 70 . 1 50 ARG C 1 51 LEU N 1 51 LEU CA 1 51 LEU C -115.00 -75.00 -104.89 -113.86 -114.96 1.01 8 0 "[ . 1 . 2]" 71 . 1 51 LEU C 1 52 PHE N 1 52 PHE CA 1 52 PHE C -115.00 -75.00 -75.76 -93.14 -69.18 5.82 13 1 "[ . 1 + . 2]" 72 . 1 52 PHE C 1 53 VAL N 1 53 VAL CA 1 53 VAL C -140.00 -100.00 -105.08 -111.01 -113.46 0.49 4 0 "[ . 1 . 2]" 73 . 1 52 PHE CG 1 52 PHE CB 1 52 PHE CA 1 52 PHE N -120.00 0.00 -84.38 -91.93 -78.46 . . 0 "[ . 1 . 2]" 74 . 1 53 VAL C 1 54 ASP N 1 54 ASP CA 1 54 ASP C -115.00 -75.00 -94.62 -106.67 -83.00 . . 0 "[ . 1 . 2]" 75 . 1 53 VAL CG1 1 53 VAL CB 1 53 VAL CA 1 53 VAL N -120.00 0.00 -51.04 -51.02 -52.99 . . 0 "[ . 1 . 2]" 76 . 1 54 ASP C 1 55 LYS N 1 55 LYS CA 1 55 LYS C -90.00 -60.00 -89.38 -89.30 -90.63 5.88 7 4 "[ . +*-1 . *2]" 77 . 1 54 ASP CG 1 54 ASP CB 1 54 ASP CA 1 54 ASP N 0.00 120.00 78.24 66.82 89.16 . . 0 "[ . 1 . 2]" 78 . 1 55 LYS C 1 56 LEU N 1 56 LEU CA 1 56 LEU C -170.00 -140.00 -137.31 -138.05 -138.61 6.20 9 1 "[ . +1 . 2]" 79 . 1 56 LEU C 1 57 ASP N 1 57 ASP CA 1 57 ASP C 40.00 80.00 35.64 36.13 35.75 8.10 7 7 "[ - +**1 ** *2]" 80 . 1 57 ASP C 1 58 ASN N 1 58 ASN CA 1 58 ASN C -140.00 -100.00 -105.57 -115.00 -99.38 0.62 18 0 "[ . 1 . 2]" 81 . 1 57 ASP CG 1 57 ASP CB 1 57 ASP CA 1 57 ASP N 0.00 120.00 104.89 -5.86 127.31 7.31 11 2 "[ . -1+ . 2]" 82 . 1 58 ASN C 1 59 ILE N 1 59 ILE CA 1 59 ILE C -80.00 -50.00 -69.29 -70.61 -72.80 0.69 7 0 "[ . 1 . 2]" 83 . 1 58 ASN CG 1 58 ASN CB 1 58 ASN CA 1 58 ASN N -120.00 0.00 -79.09 -99.86 -72.82 . . 0 "[ . 1 . 2]" 84 . 1 59 ILE C 1 60 ALA N 1 60 ALA CA 1 60 ALA C -105.00 -75.00 -93.64 -106.05 -72.30 2.70 19 0 "[ . 1 . 2]" 85 . 1 59 ILE CG1 1 59 ILE CB 1 59 ILE CA 1 59 ILE N -120.00 0.00 -63.67 -70.46 -56.03 . . 0 "[ . 1 . 2]" 86 . 1 60 ALA C 1 61 GLN N 1 61 GLN CA 1 61 GLN C -115.00 -75.00 -116.90 -116.53 -117.14 4.98 8 0 "[ . 1 . 2]" 87 . 1 61 GLN C 1 62 VAL N 1 62 VAL CA 1 62 VAL C -75.00 -45.00 -69.15 -75.90 -76.34 3.38 11 0 "[ . 1 . 2]" 88 . 1 62 VAL C 1 63 PRO N 1 63 PRO CA 1 63 PRO C -180.00 -10.00 -72.90 -75.89 -78.36 17.01 19 2 "[ . 1 - . +2]" 89 . 1 62 VAL CG1 1 62 VAL CB 1 62 VAL CA 1 62 VAL N 120.00 -120.00 172.22 175.81 175.25 . . 0 "[ . 1 . 2]" 90 . 1 63 PRO C 1 64 ARG N 1 64 ARG CA 1 64 ARG C -160.00 -130.00 -155.24 -145.87 -153.28 10.69 11 1 "[ . 1+ . 2]" 91 . 1 64 ARG CG 1 64 ARG CB 1 64 ARG CA 1 64 ARG N 0.00 120.00 64.09 50.21 41.97 3.66 5 0 "[ . 1 . 2]" 92 . 1 64 ARG C 1 65 VAL N 1 65 VAL CA 1 65 VAL C -80.00 -50.00 -77.13 -79.50 -81.49 9.13 4 1 "[ +. 1 . 2]" 93 . 1 65 VAL CG1 1 65 VAL CB 1 65 VAL CA 1 65 VAL N 120.00 -120.00 -173.20 157.75 -160.60 . . 0 "[ . 1 . 2]" 94 . 1 65 VAL C 1 66 GLY N 1 66 GLY CA 1 66 GLY C 0.00 180.00 131.81 90.54 -169.89 10.11 11 1 "[ . 1+ . 2]" stop_ save_
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