NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
515998 | 1d3z | 6457 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1d3z save_dihedral_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 98 _TA_constraint_stats_list.Viol_count 980 _TA_constraint_stats_list.Viol_total 48117.97 _TA_constraint_stats_list.Viol_max 22.64 _TA_constraint_stats_list.Viol_rms 4.24 _TA_constraint_stats_list.Viol_average_all_restraints 4.91 _TA_constraint_stats_list.Viol_average_violations_only 4.91 _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 2 GLN C 1 3 ILE N 1 3 ILE CA 1 3 ILE C -137.80 -137.80 -130.28 -130.29 -131.49 7.82 10 10 [-********+] 2 . 1 3 ILE C 1 4 PHE N 1 4 PHE CA 1 4 PHE C -111.70 -111.70 -124.80 -126.36 -124.01 14.66 4 10 [***+***-**] 3 . 1 4 PHE C 1 5 VAL N 1 5 VAL CA 1 5 VAL C -127.80 -127.80 -121.43 -121.62 -121.97 7.50 4 9 "[ *-+******]" 4 . 1 5 VAL C 1 6 LYS N 1 6 LYS CA 1 6 LYS C -100.50 -100.50 -100.23 -101.05 -99.72 0.78 7 0 "[ . 1]" 5 . 1 6 LYS C 1 7 THR N 1 7 THR CA 1 7 THR C -95.60 -95.60 -101.72 -103.96 -99.01 8.36 2 7 "[-+ *** **1]" 6 . 1 7 THR C 1 8 LEU N 1 8 LEU CA 1 8 LEU C -60.70 -60.70 -63.61 -63.64 -63.89 4.74 5 0 "[ . 1]" 7 . 1 8 LEU C 1 9 THR N 1 9 THR CA 1 9 THR C -96.40 -96.40 -94.22 -96.62 -91.54 4.86 7 0 "[ . 1]" 8 . 1 10 GLY C 1 11 LYS N 1 11 LYS CA 1 11 LYS C -84.70 -84.70 -90.20 -91.17 -88.99 6.47 2 8 "[*+*-** **1]" 9 . 1 11 LYS C 1 12 THR N 1 12 THR CA 1 12 THR C -113.80 -113.80 -117.01 -117.41 -117.96 4.60 7 0 "[ . 1]" 10 . 1 12 THR C 1 13 ILE N 1 13 ILE CA 1 13 ILE C -109.10 -109.10 -111.43 -112.04 -110.77 2.94 3 0 "[ . 1]" 11 . 1 13 ILE C 1 14 THR N 1 14 THR CA 1 14 THR C -102.10 -102.10 -103.22 -104.36 -105.12 3.02 1 0 "[ . 1]" 12 . 1 14 THR C 1 15 LEU N 1 15 LEU CA 1 15 LEU C -123.50 -123.50 -126.50 -127.19 -127.31 4.05 3 0 "[ . 1]" 13 . 1 15 LEU C 1 16 GLU N 1 16 GLU CA 1 16 GLU C -106.50 -106.50 -101.99 -103.11 -100.33 6.17 3 3 "[* +-. 1]" 14 . 1 16 GLU C 1 17 VAL N 1 17 VAL CA 1 17 VAL C -140.30 -140.30 -140.08 -139.97 -140.00 0.44 6 0 "[ . 1]" 15 . 1 17 VAL C 1 18 GLU N 1 18 GLU CA 1 18 GLU C -112.30 -112.30 -117.83 -117.85 -118.37 6.36 7 8 "[****. +*-*]" 16 . 1 19 PRO C 1 20 SER N 1 20 SER CA 1 20 SER C -84.30 -84.30 -85.48 -85.98 -85.02 1.68 8 0 "[ . 1]" 17 . 1 20 SER C 1 21 ASP N 1 21 ASP CA 1 21 ASP C -71.10 -71.10 -70.61 -71.40 -69.53 1.57 6 0 "[ . 1]" 18 . 1 21 ASP C 1 22 THR N 1 22 THR CA 1 22 THR C -82.80 -82.80 -86.45 -87.07 -86.07 4.27 8 0 "[ . 1]" 19 . 1 22 THR C 1 23 ILE N 1 23 ILE CA 1 23 ILE C -60.00 -60.00 -61.20 -61.47 -61.76 1.96 1 0 "[ . 1]" 20 . 1 24 GLU C 1 25 ASN N 1 25 ASN CA 1 25 ASN C -70.60 -70.60 -66.21 -67.58 -64.66 5.94 8 2 "[ - . + 1]" 21 . 1 25 ASN C 1 26 VAL N 1 26 VAL CA 1 26 VAL C -70.90 -70.90 -61.48 -61.35 -62.27 10.88 4 10 [-**+******] 22 . 1 26 VAL C 1 27 LYS N 1 27 LYS CA 1 27 LYS C -63.30 -63.30 -60.03 -60.10 -59.97 3.33 8 0 "[ . 1]" 23 . 1 27 LYS C 1 28 ALA N 1 28 ALA CA 1 28 ALA C -61.20 -61.20 -62.65 -62.96 -62.44 1.76 4 0 "[ . 1]" 24 . 1 28 ALA C 1 29 LYS N 1 29 LYS CA 1 29 LYS C -68.60 -68.60 -65.27 -65.46 -65.60 3.91 7 0 "[ . 1]" 25 . 1 29 LYS C 1 30 ILE N 1 30 ILE CA 1 30 ILE C -68.20 -68.20 -64.97 -65.71 -64.41 3.79 6 0 "[ . 1]" 26 . 1 30 ILE C 1 31 GLN N 1 31 GLN CA 1 31 GLN C -60.00 -60.00 -60.00 -60.03 -60.05 0.08 1 0 "[ . 1]" 27 . 1 31 GLN C 1 32 ASP N 1 32 ASP CA 1 32 ASP C -57.50 -57.50 -60.48 -62.03 -59.98 4.53 7 0 "[ . 1]" 28 . 1 32 ASP C 1 33 LYS N 1 33 LYS CA 1 33 LYS C -83.90 -83.90 -81.62 -81.61 -81.71 3.24 8 0 "[ . 1]" 29 . 1 33 LYS C 1 34 GLU N 1 34 GLU CA 1 34 GLU C -108.30 -108.30 -111.13 -111.89 -110.35 3.59 10 0 "[ . 1]" 30 . 1 35 GLY C 1 36 ILE N 1 36 ILE CA 1 36 ILE C -91.30 -91.30 -85.51 -86.04 -86.29 7.53 7 8 "[ **** +**-]" 31 . 1 37 PRO C 1 38 PRO N 1 38 PRO CA 1 38 PRO C -57.20 -57.20 -50.24 -56.12 -48.32 8.88 5 9 "[** -+*****]" 32 . 1 38 PRO C 1 39 ASP N 1 39 ASP CA 1 39 ASP C -69.10 -69.10 -71.53 -70.80 -70.93 3.20 6 0 "[ . 1]" 33 . 1 39 ASP C 1 40 GLN N 1 40 GLN CA 1 40 GLN C -101.20 -101.20 -99.96 -100.07 -99.56 1.64 9 0 "[ . 1]" 34 . 1 40 GLN C 1 41 GLN N 1 41 GLN CA 1 41 GLN C -94.30 -94.30 -106.80 -107.79 -107.99 13.69 1 10 [+*******-*] 35 . 1 41 GLN C 1 42 ARG N 1 42 ARG CA 1 42 ARG C -130.20 -130.20 -126.55 -128.63 -125.71 4.49 5 0 "[ . 1]" 36 . 1 42 ARG C 1 43 LEU N 1 43 LEU CA 1 43 LEU C -104.80 -104.80 -104.85 -107.24 -103.06 2.44 2 0 "[ . 1]" 37 . 1 43 LEU C 1 44 ILE N 1 44 ILE CA 1 44 ILE C -121.40 -121.40 -125.26 -128.43 -123.18 7.03 9 3 "[ -.* +1]" 38 . 1 44 ILE C 1 45 PHE N 1 45 PHE CA 1 45 PHE C -140.80 -140.80 -138.27 -138.08 -138.80 4.27 5 0 "[ . 1]" 39 . 1 45 PHE C 1 46 ALA N 1 46 ALA CA 1 46 ALA C 43.40 43.40 49.73 48.85 50.18 6.78 4 10 [***+-*****] 40 . 1 47 GLY C 1 48 LYS N 1 48 LYS CA 1 48 LYS C -110.70 -110.70 -112.64 -113.36 -112.24 2.66 4 0 "[ . 1]" 41 . 1 48 LYS C 1 49 GLN N 1 49 GLN CA 1 49 GLN C -78.70 -78.70 -78.76 -78.86 -79.31 0.84 9 0 "[ . 1]" 42 . 1 49 GLN C 1 50 LEU N 1 50 LEU CA 1 50 LEU C -83.70 -83.70 -86.88 -87.25 -86.24 3.55 8 0 "[ . 1]" 43 . 1 50 LEU C 1 51 GLU N 1 51 GLU CA 1 51 GLU C -93.40 -93.40 -91.30 -90.49 -90.87 3.26 2 0 "[ . 1]" 44 . 1 51 GLU C 1 52 ASP N 1 52 ASP CA 1 52 ASP C -47.00 -47.00 -68.26 -69.64 -66.44 22.64 2 10 [*+*******-] 45 . 1 52 ASP C 1 53 GLY N 1 53 GLY CA 1 53 GLY C -82.90 -82.90 -93.85 -95.25 -92.10 12.35 2 10 [*+*******-] 46 . 1 53 GLY C 1 54 ARG N 1 54 ARG CA 1 54 ARG C -99.40 -99.40 -110.60 -112.30 -109.21 12.90 2 10 [*+******-*] 47 . 1 54 ARG C 1 55 THR N 1 55 THR CA 1 55 THR C -102.00 -102.00 -107.07 -105.57 -106.67 5.83 6 5 "[* - *+* 1]" 48 . 1 55 THR C 1 56 LEU N 1 56 LEU CA 1 56 LEU C -53.00 -53.00 -59.99 -60.06 -59.92 7.06 7 10 [*****-+***] 49 . 1 56 LEU C 1 57 SER N 1 57 SER CA 1 57 SER C -56.40 -56.40 -61.46 -61.61 -61.81 5.61 9 7 "[*- * **+*]" 50 . 1 57 SER C 1 58 ASP N 1 58 ASP CA 1 58 ASP C -59.90 -59.90 -62.07 -61.99 -62.07 3.21 9 0 "[ . 1]" 51 . 1 58 ASP C 1 59 TYR N 1 59 TYR CA 1 59 TYR C -100.50 -100.50 -99.67 -99.06 -99.70 1.50 3 0 "[ . 1]" 52 . 1 59 TYR C 1 60 ASN N 1 60 ASN CA 1 60 ASN C 50.40 50.40 49.97 49.78 50.07 0.62 5 0 "[ . 1]" 53 . 1 60 ASN C 1 61 ILE N 1 61 ILE CA 1 61 ILE C -81.50 -81.50 -81.40 -81.62 -81.04 0.46 1 0 "[ . 1]" 54 . 1 61 ILE C 1 62 GLN N 1 62 GLN CA 1 62 GLN C -105.80 -105.80 -107.48 -107.07 -107.34 2.87 6 0 "[ . 1]" 55 . 1 62 GLN C 1 63 LYS N 1 63 LYS CA 1 63 LYS C -45.70 -45.70 -51.53 -51.97 -51.14 6.27 8 10 [-******+**] 56 . 1 63 LYS C 1 64 GLU N 1 64 GLU CA 1 64 GLU C 64.20 64.20 66.97 67.01 66.94 3.20 8 0 "[ . 1]" 57 . 1 64 GLU C 1 65 SER N 1 65 SER CA 1 65 SER C -71.10 -71.10 -77.43 -78.11 -76.83 7.01 4 10 [-**+******] 58 . 1 65 SER C 1 66 THR N 1 66 THR CA 1 66 THR C -107.80 -107.80 -111.18 -110.65 -111.85 5.80 3 2 "[- + . 1]" 59 . 1 66 THR C 1 67 LEU N 1 67 LEU CA 1 67 LEU C -102.60 -102.60 -104.34 -104.93 -105.17 2.57 1 0 "[ . 1]" 60 . 1 67 LEU C 1 68 HIS N 1 68 HIS CA 1 68 HIS C -108.80 -108.80 -114.94 -116.36 -112.25 7.56 4 8 "[ *-+** ***]" 61 . 1 68 HIS C 1 69 LEU N 1 69 LEU CA 1 69 LEU C -107.30 -107.30 -106.53 -108.20 -105.20 2.10 8 0 "[ . 1]" 62 . 1 69 LEU C 1 70 VAL N 1 70 VAL CA 1 70 VAL C -124.80 -124.80 -120.71 -122.45 -119.81 4.99 3 0 "[ . 1]" 63 . 1 70 VAL C 1 71 LEU N 1 71 LEU CA 1 71 LEU C -94.00 -94.00 -103.17 -105.24 -109.86 15.86 1 10 [+******-**] 64 . 1 3 ILE N 1 3 ILE CA 1 3 ILE CB 1 3 ILE CG1 65.70 65.70 63.65 63.50 61.54 4.67 7 0 "[ . 1]" 65 . 1 4 PHE N 1 4 PHE CA 1 4 PHE CB 1 4 PHE CG -51.60 -51.60 -62.25 -64.13 -60.05 12.53 4 10 [***+***-**] 66 . 1 5 VAL N 1 5 VAL CA 1 5 VAL CB 1 5 VAL CG1 -169.50 -169.50 -176.42 -177.08 -175.40 7.58 10 10 [******-**+] 67 . 1 7 THR N 1 7 THR CA 1 7 THR CB 1 7 THR OG1 76.70 76.70 70.65 71.60 71.18 6.74 7 10 [*-****+***] 68 . 1 9 THR N 1 9 THR CA 1 9 THR CB 1 9 THR OG1 69.00 69.00 66.98 65.58 67.89 3.42 10 0 "[ . 1]" 69 . 1 12 THR N 1 12 THR CA 1 12 THR CB 1 12 THR OG1 -73.60 -73.60 -59.99 -59.95 -59.97 13.69 9 10 [*******-+*] 70 . 1 17 VAL N 1 17 VAL CA 1 17 VAL CB 1 17 VAL CG1 -59.10 -59.10 -62.10 -62.00 -62.26 3.64 6 0 "[ . 1]" 71 . 1 18 GLU N 1 18 GLU CA 1 18 GLU CB 1 18 GLU CG -53.90 -53.90 -65.57 -66.26 -66.58 13.47 1 10 [+****-****] 72 . 1 21 ASP N 1 21 ASP CA 1 21 ASP CB 1 21 ASP CG -80.60 -80.60 -77.83 -79.08 -77.14 3.46 4 0 "[ . 1]" 73 . 1 22 THR N 1 22 THR CA 1 22 THR CB 1 22 THR OG1 67.30 67.30 61.96 59.70 64.17 7.60 2 7 "[*+ -.** **]" 74 . 1 23 ILE N 1 23 ILE CA 1 23 ILE CB 1 23 ILE CG1 -69.10 -69.10 -65.81 -67.33 -64.88 4.22 6 0 "[ . 1]" 75 . 1 26 VAL N 1 26 VAL CA 1 26 VAL CB 1 26 VAL CG1 166.90 166.90 172.16 170.96 172.96 6.06 8 7 "[* * *- +**]" 76 . 1 27 LYS N 1 27 LYS CA 1 27 LYS CB 1 27 LYS CG -62.80 -62.80 -67.11 -65.47 -66.68 12.36 4 4 "[* -+. *]" 77 . 1 29 LYS N 1 29 LYS CA 1 29 LYS CB 1 29 LYS CG -70.70 -70.70 -69.96 -70.01 -69.90 0.80 7 0 "[ . 1]" 78 . 1 30 ILE N 1 30 ILE CA 1 30 ILE CB 1 30 ILE CG1 -69.90 -69.90 -70.00 -70.03 -70.04 0.15 4 0 "[ . 1]" 79 . 1 31 GLN N 1 31 GLN CA 1 31 GLN CB 1 31 GLN CG 178.50 178.50 177.90 176.83 178.61 1.67 2 0 "[ . 1]" 80 . 1 36 ILE N 1 36 ILE CA 1 36 ILE CB 1 36 ILE CG1 -44.40 -44.40 -51.57 -51.39 -51.45 7.75 3 10 [**+**-****] 81 . 1 40 GLN N 1 40 GLN CA 1 40 GLN CB 1 40 GLN CG -55.50 -55.50 -67.11 -67.78 -68.54 14.23 9 10 [******-*+*] 82 . 1 43 LEU N 1 43 LEU CA 1 43 LEU CB 1 43 LEU CG -65.40 -65.40 -68.46 -72.35 -63.71 6.95 6 2 "[ - .+ 1]" 83 . 1 45 PHE N 1 45 PHE CA 1 45 PHE CB 1 45 PHE CG 175.10 175.10 175.54 172.96 178.59 3.49 9 0 "[ . 1]" 84 . 1 50 LEU N 1 50 LEU CA 1 50 LEU CB 1 50 LEU CG -54.20 -54.20 -51.58 -52.34 -50.05 4.15 9 0 "[ . 1]" 85 . 1 52 ASP N 1 52 ASP CA 1 52 ASP CB 1 52 ASP CG -80.40 -80.40 -68.81 -70.58 -67.48 12.92 9 10 [********+-] 86 . 1 54 ARG N 1 54 ARG CA 1 54 ARG CB 1 54 ARG CG -60.40 -60.40 -63.02 -68.31 -61.45 7.91 2 1 "[ + . 1]" 87 . 1 55 THR N 1 55 THR CA 1 55 THR CB 1 55 THR OG1 60.80 60.80 63.98 65.18 64.76 4.96 2 0 "[ . 1]" 88 . 1 56 LEU N 1 56 LEU CA 1 56 LEU CB 1 56 LEU CG -55.50 -55.50 -61.61 -60.84 -61.07 7.23 7 10 [*-****+***] 89 . 1 58 ASP N 1 58 ASP CA 1 58 ASP CB 1 58 ASP CG -67.00 -67.00 -69.69 -72.18 -66.75 5.18 3 1 "[ + . 1]" 90 . 1 59 TYR N 1 59 TYR CA 1 59 TYR CB 1 59 TYR CG -59.10 -59.10 -68.65 -70.09 -71.45 12.35 1 10 [+*******-*] 91 . 1 61 ILE N 1 61 ILE CA 1 61 ILE CB 1 61 ILE CG1 -78.40 -78.40 -65.53 -65.06 -65.22 13.89 6 10 [*****+*-**] 92 . 1 62 GLN N 1 62 GLN CA 1 62 GLN CB 1 62 GLN CG -70.20 -70.20 -68.13 -66.29 -69.89 5.80 10 2 "[ - . +]" 93 . 1 63 LYS N 1 63 LYS CA 1 63 LYS CB 1 63 LYS CG 50.70 50.70 58.47 57.72 55.99 9.25 3 9 "[ *+*****-*]" 94 . 1 64 GLU N 1 64 GLU CA 1 64 GLU CB 1 64 GLU CG -51.70 -51.70 -63.34 -64.70 -58.93 13.00 7 10 [******+-**] 95 . 1 65 SER N 1 65 SER CA 1 65 SER CB 1 65 SER OG -55.60 -55.60 -72.13 -72.09 -72.24 16.74 1 10 [+*****-***] 96 . 1 66 THR N 1 66 THR CA 1 66 THR CB 1 66 THR OG1 -64.90 -64.90 -60.02 -60.20 -59.93 4.97 8 0 "[ . 1]" 97 . 1 68 HIS N 1 68 HIS CA 1 68 HIS CB 1 68 HIS CG -53.70 -53.70 -67.47 -69.29 -65.85 15.59 10 10 [********-+] 98 . 1 69 LEU N 1 69 LEU CA 1 69 LEU CB 1 69 LEU CG 169.90 169.90 175.91 170.79 -179.96 10.14 10 5 "[* . -**+]" stop_ save_
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