NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
426040 | 2h1z | 7117 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2h1z save_distance_constraint_statistics_1 _TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics _TA_constraint_stats_list.Constraint_count 77 _TA_constraint_stats_list.Viol_count 1643 _TA_constraint_stats_list.Viol_total 708386.13 _TA_constraint_stats_list.Viol_max 63.75 _TA_constraint_stats_list.Viol_rms 12.13 _TA_constraint_stats_list.Viol_average_all_restraints 14.72 _TA_constraint_stats_list.Viol_average_violations_only 17.25 _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 GLY C 1 2 SER N 1 2 SER CA 1 2 SER C -67.00 -151.00 -118.50 -150.29 -67.71 38.56 8 17 "[*** . *+*1 ******-** ** .]" 2 . 1 2 SER N 1 2 SER CA 1 2 SER C 1 3 CYS N 159.00 99.00 134.73 138.55 136.61 29.07 20 22 "[****** ****-**.****+*** *]" 3 . 1 2 SER C 1 3 CYS N 1 3 CYS CA 1 3 CYS C -116.00 -152.00 -152.25 -152.29 -152.31 2.15 7 0 "[ . 1 . 2 .]" 4 . 1 3 CYS N 1 3 CYS CA 1 3 CYS C 1 4 VAL N 168.00 128.00 167.81 168.09 168.08 2.20 24 0 "[ . 1 . 2 .]" 5 . 1 3 CYS C 1 4 VAL N 1 4 VAL CA 1 4 VAL C -66.00 -170.00 -89.30 -90.62 -87.60 24.62 3 25 [**+*******************-**] 6 . 1 4 VAL N 1 4 VAL CA 1 4 VAL C 1 5 PRO N 156.00 112.00 131.40 131.47 131.37 19.94 6 25 [*****+****************-**] 7 . 1 4 VAL N 1 4 VAL CA 1 4 VAL CB 1 4 VAL CG1 -160.00 160.00 178.37 177.81 179.19 19.19 17 25 [************-***+********] 8 . 1 5 PRO N 1 5 PRO CA 1 5 PRO C 1 6 VAL N 146.00 126.00 137.12 136.56 137.72 9.44 8 25 [*******+*****-***********] 9 . 1 6 VAL N 1 6 VAL CA 1 6 VAL CB 1 6 VAL CG1 -160.00 160.00 178.15 177.08 178.94 18.94 4 25 [***+*******************-*] 10 . 1 7 ASP N 1 7 ASP CA 1 7 ASP CB 1 7 ASP CG -40.00 -80.00 -50.02 -50.82 -49.34 10.82 19 25 [********-*********+******] 11 . 1 7 ASP C 1 8 GLN N 1 8 GLN CA 1 8 GLN C -67.00 -163.00 -115.36 -115.96 -116.09 47.98 23 25 [***************-******+**] 12 . 1 8 GLN N 1 8 GLN CA 1 8 GLN C 1 9 PRO N -142.00 66.00 155.10 154.25 155.61 63.75 5 25 [***-+********************] 13 . 1 9 PRO N 1 9 PRO CA 1 9 PRO C 1 10 CYS N 177.00 109.00 141.54 141.22 141.80 32.80 3 25 [**+*************-********] 14 . 1 9 PRO C 1 10 CYS N 1 10 CYS CA 1 10 CYS C -115.00 -159.00 -130.16 -129.26 -129.48 18.13 22 25 [*******-*************+***] 15 . 1 10 CYS N 1 10 CYS CA 1 10 CYS C 1 11 SER N -178.00 138.00 -177.93 -178.58 -177.54 0.58 3 0 "[ . 1 . 2 .]" 16 . 1 10 CYS N 1 10 CYS CA 1 10 CYS CB 1 10 CYS SG 80.00 40.00 45.73 44.40 44.22 8.16 18 16 "[ *. - *1***** *+***** *]" 17 . 1 10 CYS C 1 11 SER N 1 11 SER CA 1 11 SER C -56.00 -160.00 -141.01 -138.20 -139.54 22.06 24 25 [***************-*******+*] 18 . 1 11 SER N 1 11 SER CA 1 11 SER C 1 12 LEU N 179.00 107.00 154.93 149.92 139.08 32.08 5 25 [****+***********-********] 19 . 1 11 SER C 1 12 LEU N 1 12 LEU CA 1 12 LEU C -46.00 -78.00 -72.55 -78.20 -56.90 12.32 5 11 "[* * + * *1 *-. * ** *]" 20 . 1 12 LEU N 1 12 LEU CA 1 12 LEU C 1 13 ASN N 13.00 -67.00 -17.88 -17.44 -19.62 36.55 22 25 [***************-*****+***] 21 . 1 12 LEU C 1 13 ASN N 1 13 ASN CA 1 13 ASN C -41.00 -121.00 -108.19 -111.14 -102.39 18.61 3 25 [*-+**********************] 22 . 1 13 ASN N 1 13 ASN CA 1 13 ASN C 1 14 THR N 10.00 -50.00 8.83 10.13 2.28 16.62 23 3 "[- * . 1 . 2 + .]" 23 . 1 14 THR N 1 14 THR CA 1 14 THR CB 1 14 THR OG1 80.00 40.00 59.22 53.33 50.77 19.99 17 25 [**-*************+********] 24 . 1 14 THR C 1 15 GLN N 1 15 GLN CA 1 15 GLN C -50.00 -174.00 -66.79 -70.74 -62.50 20.74 8 25 [-******+*****************] 25 . 1 15 GLN N 1 15 GLN CA 1 15 GLN C 1 16 PRO N -179.00 85.00 155.70 155.47 155.43 26.72 9 25 [****-***+****************] 26 . 1 16 PRO N 1 16 PRO CA 1 16 PRO C 1 17 CYS N -176.00 96.00 -177.67 -176.73 -176.81 4.23 11 0 "[ . 1 . 2 .]" 27 . 1 16 PRO C 1 17 CYS N 1 17 CYS CA 1 17 CYS C -85.00 -173.00 -88.27 -89.06 -89.40 6.21 13 4 "[ . 1 + . 2 *- *]" 28 . 1 17 CYS N 1 17 CYS CA 1 17 CYS C 1 18 CYS N 180.00 136.00 176.55 175.89 177.88 4.11 17 0 "[ . 1 . 2 .]" 29 . 1 17 CYS N 1 17 CYS CA 1 17 CYS CB 1 17 CYS SG -40.00 -80.00 -55.59 -55.24 -55.30 16.79 23 25 [************-*********+**] 30 . 1 17 CYS C 1 18 CYS N 1 18 CYS CA 1 18 CYS C -104.00 -156.00 -103.81 -103.83 -103.86 0.06 13 0 "[ . 1 . 2 .]" 31 . 1 18 CYS N 1 18 CYS CA 1 18 CYS C 1 19 ASP N -173.00 119.00 166.81 167.19 167.14 21.41 24 25 [************-**********+*] 32 . 1 18 CYS N 1 18 CYS CA 1 18 CYS CB 1 18 CYS SG -40.00 -80.00 -54.15 -55.98 -53.30 15.98 23 25 [************-*********+**] 33 . 1 19 ASP N 1 19 ASP CA 1 19 ASP CB 1 19 ASP CG -40.00 -80.00 -70.01 -79.42 -51.78 19.32 25 17 "[** *** *-* ***** * * *+]" 34 . 1 21 ALA C 1 22 THR N 1 22 THR CA 1 22 THR C -45.00 -141.00 -137.84 -140.75 -135.56 5.44 11 3 "[ . 1+ . * 2 - .]" 35 . 1 22 THR N 1 22 THR CA 1 22 THR C 1 23 CYS N 158.00 106.00 140.24 139.19 141.84 18.81 9 25 [****-***+****************] 36 . 1 22 THR N 1 22 THR CA 1 22 THR CB 1 22 THR OG1 -40.00 -80.00 -57.59 -59.19 -56.93 19.19 21 25 [********************+***-] 37 . 1 22 THR C 1 23 CYS N 1 23 CYS CA 1 23 CYS C -76.00 -172.00 -79.07 -79.15 -79.24 4.22 3 0 "[ . 1 . 2 .]" 38 . 1 23 CYS N 1 23 CYS CA 1 23 CYS C 1 24 THR N 157.00 113.00 112.34 112.14 112.69 . . 0 "[ . 1 . 2 .]" 39 . 1 23 CYS N 1 23 CYS CA 1 23 CYS CB 1 23 CYS SG -160.00 160.00 -158.61 -158.94 -158.16 . . 0 "[ . 1 . 2 .]" 40 . 1 23 CYS C 1 24 THR N 1 24 THR CA 1 24 THR C -48.00 -152.00 -121.06 -121.61 -121.99 34.58 17 25 [****************+****-***] 41 . 1 24 THR N 1 24 THR CA 1 24 THR C 1 25 GLN N 155.00 103.00 156.46 155.99 156.67 . . 0 "[ . 1 . 2 .]" 42 . 1 24 THR N 1 24 THR CA 1 24 THR CB 1 24 THR OG1 -40.00 -80.00 -67.60 -67.29 -67.46 13.38 4 25 [***+-********************] 43 . 1 24 THR C 1 25 GLN N 1 25 GLN CA 1 25 GLN C -42.00 -146.00 -75.43 -77.07 -73.72 35.07 25 25 [-***********************+] 44 . 1 25 GLN N 1 25 GLN CA 1 25 GLN C 1 26 GLU N 159.00 107.00 132.75 128.18 142.63 25.34 20 25 [****************-**+*****] 45 . 1 25 GLN C 1 26 GLU N 1 26 GLU CA 1 26 GLU C -74.00 -158.00 -147.24 -146.54 -150.68 16.48 18 22 "[ *******-******* +***** *]" 46 . 1 26 GLU N 1 26 GLU CA 1 26 GLU C 1 27 ARG N -176.00 108.00 -177.93 179.55 -176.34 4.45 20 0 "[ . 1 . 2 .]" 47 . 1 26 GLU N 1 26 GLU CA 1 26 GLU CB 1 26 GLU CG -40.00 -80.00 -55.45 -55.11 -55.14 19.18 24 25 [*******************-***+*] 48 . 1 26 GLU C 1 27 ARG N 1 27 ARG CA 1 27 ARG C -81.00 -137.00 -113.14 -118.44 -104.34 27.61 16 25 [***************+*-*******] 49 . 1 27 ARG N 1 27 ARG CA 1 27 ARG C 1 28 ASN N 157.00 113.00 144.79 147.45 147.18 20.50 8 25 [*******+********-********] 50 . 1 27 ARG C 1 28 ASN N 1 28 ASN CA 1 28 ASN C -59.00 -119.00 -102.46 -111.15 -93.15 25.85 5 25 [****+***********-********] 51 . 1 28 ASN N 1 28 ASN CA 1 28 ASN C 1 29 GLU N -158.00 114.00 -174.30 -175.43 -175.64 19.58 12 25 [*******-***+*************] 52 . 1 28 ASN N 1 28 ASN CA 1 28 ASN CB 1 28 ASN CG 80.00 40.00 63.71 62.93 62.83 18.07 3 25 [**+****-*****************] 53 . 1 28 ASN C 1 29 GLU N 1 29 GLU CA 1 29 GLU C -51.00 -71.00 -63.50 -70.40 -58.81 9.98 7 20 "[***** + * ********2-****]" 54 . 1 29 GLU N 1 29 GLU CA 1 29 GLU C 1 30 ASN N -1.00 -53.00 -32.44 -31.05 -31.28 23.19 14 25 [*************+**-********] 55 . 1 29 GLU C 1 30 ASN N 1 30 ASN CA 1 30 ASN C -62.00 -130.00 -74.47 -82.12 -66.98 20.12 3 24 "[**+*** *********-********]" 56 . 1 30 ASN N 1 30 ASN CA 1 30 ASN C 1 31 GLY N 35.00 -29.00 -29.31 -29.49 -29.05 . . 0 "[ . 1 . 2 .]" 57 . 1 30 ASN N 1 30 ASN CA 1 30 ASN CB 1 30 ASN CG -40.00 -80.00 -67.29 -80.07 -47.10 19.75 4 17 "[** +** -******. **** *]" 58 . 1 30 ASN C 1 31 GLY N 1 31 GLY CA 1 31 GLY C 117.00 53.00 105.38 100.79 111.06 16.21 23 25 [**-*******************+**] 59 . 1 31 GLY N 1 31 GLY CA 1 31 GLY C 1 32 HIS N 49.00 -23.00 4.26 1.48 -0.06 35.32 21 25 [**-*****************+****] 60 . 1 31 GLY C 1 32 HIS N 1 32 HIS CA 1 32 HIS C -60.00 -124.00 -89.70 -102.12 -77.48 31.28 10 25 [*********+****-**********] 61 . 1 32 HIS N 1 32 HIS CA 1 32 HIS C 1 33 THR N 157.00 109.00 155.72 150.60 157.42 6.40 24 1 "[ . 1 . 2 +.]" 62 . 1 32 HIS C 1 33 THR N 1 33 THR CA 1 33 THR C -68.00 -124.00 -68.02 -67.84 -67.87 2.93 15 0 "[ . 1 . 2 .]" 63 . 1 33 THR N 1 33 THR CA 1 33 THR C 1 34 VAL N 158.00 98.00 133.30 127.51 143.06 29.77 9 25 [********+**-*************] 64 . 1 33 THR N 1 33 THR CA 1 33 THR CB 1 33 THR OG1 -40.00 -80.00 -55.46 -55.78 -56.01 16.85 9 25 [********+***-************] 65 . 1 33 THR C 1 34 VAL N 1 34 VAL CA 1 34 VAL C -113.00 -161.00 -139.18 -140.50 -144.13 23.80 11 25 [**-*******+**************] 66 . 1 34 VAL N 1 34 VAL CA 1 34 VAL C 1 35 TYR N -169.00 123.00 173.85 173.69 173.49 19.37 8 25 [*******+***-*************] 67 . 1 34 VAL N 1 34 VAL CA 1 34 VAL CB 1 34 VAL CG1 -40.00 -80.00 -68.20 -74.61 -63.88 16.12 8 25 [*******+****-************] 68 . 1 34 VAL C 1 35 TYR N 1 35 TYR CA 1 35 TYR C -96.00 -148.00 -119.81 -125.52 -114.94 25.97 13 25 [*******-****+************] 69 . 1 35 TYR N 1 35 TYR CA 1 35 TYR C 1 36 TYR N 160.00 104.00 125.01 124.90 124.70 23.41 9 25 [****-***+****************] 70 . 1 35 TYR N 1 35 TYR CA 1 35 TYR CB 1 35 TYR CG -40.00 -80.00 -48.72 -80.04 -41.25 16.29 19 10 "[ . * 1****. +-** *]" 71 . 1 35 TYR C 1 36 TYR N 1 36 TYR CA 1 36 TYR C -81.00 -165.00 -125.61 -129.91 -123.27 41.73 24 25 [******************-****+*] 72 . 1 36 TYR N 1 36 TYR CA 1 36 TYR C 1 37 CYS N 177.00 117.00 165.99 163.60 167.02 13.40 18 25 [*****************+***-***] 73 . 1 36 TYR C 1 37 CYS N 1 37 CYS CA 1 37 CYS C -103.00 -159.00 -100.60 -100.64 -100.67 . . 0 "[ . 1 . 2 .]" 74 . 1 37 CYS N 1 37 CYS CA 1 37 CYS C 1 38 ARG N 172.00 120.00 133.63 133.88 133.72 14.95 13 25 [************+**********-*] 75 . 1 37 CYS N 1 37 CYS CA 1 37 CYS CB 1 37 CYS SG -40.00 -80.00 -79.57 -80.25 -78.70 1.30 9 0 "[ . 1 . 2 .]" 76 . 1 37 CYS C 1 38 ARG N 1 38 ARG CA 1 38 ARG C -95.00 -163.00 -130.65 -132.76 -127.76 33.20 7 25 [******+********-*********] 77 . 1 38 ARG N 1 38 ARG CA 1 38 ARG C 1 39 ALA N 150.00 106.00 127.58 127.30 127.05 21.96 5 25 [****+******************-*] stop_ save_
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