NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481189 |
1b2i   |
4276 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1b2i
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 70
_TA_constraint_stats_list.Viol_count 847
_TA_constraint_stats_list.Viol_total 909216.38
_TA_constraint_stats_list.Viol_max 159.82
_TA_constraint_stats_list.Viol_rms 42.07
_TA_constraint_stats_list.Viol_average_all_restraints 32.47
_TA_constraint_stats_list.Viol_average_violations_only 53.67
_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 6 MET C 1 7 HIS N 1 7 HIS CA 1 7 HIS C -100.00 -20.00 -129.06 -127.17 -128.09 36.63 20 20 [*********-*********+]
2 . 1 8 GLY C 1 9 SER N 1 9 SER CA 1 9 SER C -160.00 -80.00 165.15 132.15 -164.51 67.85 4 19 "[***+**** ***-*******]"
3 . 1 10 GLY C 1 11 GLU N 1 11 GLU CA 1 11 GLU C -90.00 -30.00 76.75 65.66 61.31 136.14 7 20 [-*****+*************]
4 . 1 11 GLU C 1 12 ASN N 1 12 ASN CA 1 12 ASN C -160.00 -80.00 -56.18 -47.76 -52.86 36.51 20 20 [*****************-*+]
5 . 1 12 ASN C 1 13 TYR N 1 13 TYR CA 1 13 TYR C -90.00 -30.00 -101.73 -124.85 -83.00 34.85 20 15 "[ ** *** ***** -* **+]"
6 . 1 13 TYR C 1 14 ASP N 1 14 ASP CA 1 14 ASP C -170.00 -70.00 -70.90 -91.28 -36.29 33.71 1 6 "[+* -. 1 * * *]"
7 . 1 17 ILE C 1 18 SER N 1 18 SER CA 1 18 SER C -160.00 -80.00 -78.38 -81.44 -86.67 13.85 7 11 "[ ** . +*-** *** *]"
8 . 1 18 SER C 1 19 LYS N 1 19 LYS CA 1 19 LYS C -160.00 -80.00 -141.56 -143.01 -144.56 . . 0 "[ . 1 . 2]"
9 . 1 20 THR C 1 21 MET N 1 21 MET CA 1 21 MET C -90.00 -30.00 -75.51 -84.45 -68.07 . . 0 "[ . 1 . 2]"
10 . 1 21 MET C 1 22 SER N 1 22 SER CA 1 22 SER C -180.00 -60.00 -43.23 -40.46 -43.39 28.57 18 20 [****************-+**]
11 . 1 24 LEU C 1 25 GLU N 1 25 GLU CA 1 25 GLU C -90.00 -30.00 -126.92 -143.74 -78.62 53.74 6 18 "[***-*+********.* ***]"
12 . 1 25 GLU C 1 26 CYS N 1 26 CYS CA 1 26 CYS C -100.00 -20.00 -79.25 -69.95 -70.42 7.83 15 1 "[ . 1 + 2]"
13 . 1 27 GLN C 1 28 ALA N 1 28 ALA CA 1 28 ALA C -90.00 -30.00 -92.77 -100.13 -88.20 10.13 19 5 "[ ***. - 1 . +2]"
14 . 1 28 ALA C 1 29 TRP N 1 29 TRP CA 1 29 TRP C -90.00 -30.00 -61.09 -64.13 -56.85 . . 0 "[ . 1 . 2]"
15 . 1 30 ASP C 1 31 SER N 1 31 SER CA 1 31 SER C -170.00 -70.00 -80.95 -95.95 -72.11 . . 0 "[ . 1 . 2]"
16 . 1 31 SER C 1 32 GLN N 1 32 GLN CA 1 32 GLN C -170.00 -70.00 -128.98 -118.36 -130.87 . . 0 "[ . 1 . 2]"
17 . 1 35 HIS C 1 36 ALA N 1 36 ALA CA 1 36 ALA C -90.00 -30.00 -165.62 -173.75 -134.42 83.75 19 20 [***********-******+*]
18 . 1 36 ALA C 1 37 HIS N 1 37 HIS CA 1 37 HIS C -90.00 -30.00 -74.73 -77.93 -78.97 . . 0 "[ . 1 . 2]"
19 . 1 41 PRO C 1 42 SER N 1 42 SER CA 1 42 SER C -90.00 -30.00 -101.06 -120.30 -87.81 30.30 14 15 "[ -**. ** ****+.*****]"
20 . 1 42 SER C 1 43 LYS N 1 43 LYS CA 1 43 LYS C -180.00 -60.00 -52.27 -60.35 -46.73 13.27 20 13 "[*-******** * . *+]"
21 . 1 43 LYS C 1 44 PHE N 1 44 PHE CA 1 44 PHE C -160.00 -80.00 -62.87 -74.75 -58.41 21.59 10 20 [*********+******-***]
22 . 1 46 ASN C 1 47 LYS N 1 47 LYS CA 1 47 LYS C -160.00 -80.00 -71.32 -74.47 -75.05 18.63 14 17 "[ ** ****-* **+******]"
23 . 1 49 LEU C 1 50 LYS N 1 50 LYS CA 1 50 LYS C -170.00 -70.00 -66.88 -83.64 -95.06 35.48 4 8 "[ **+. **1 - . ** 2]"
24 . 1 51 LYS C 1 52 ASN N 1 52 ASN CA 1 52 ASN C -160.00 -80.00 -135.24 -147.23 -151.27 . . 0 "[ . 1 . 2]"
25 . 1 53 TYR C 1 54 CYS N 1 54 CYS CA 1 54 CYS C -90.00 -30.00 -123.69 -140.83 -108.18 50.83 2 20 [*+****************-*]
26 . 1 55 ARG C 1 56 ASN N 1 56 ASN CA 1 56 ASN C -170.00 -70.00 -59.20 -65.08 -52.22 17.78 4 19 [**-+**********.*****]
27 . 1 57 PRO C 1 58 ASP N 1 58 ASP CA 1 58 ASP C -160.00 -80.00 -138.84 -143.14 -145.20 . . 0 "[ . 1 . 2]"
28 . 1 59 ARG C 1 60 GLU N 1 60 GLU CA 1 60 GLU C -100.00 -20.00 -101.43 -98.43 -101.79 18.95 3 6 "[ + .- *1 *. * *]"
29 . 1 60 GLU C 1 61 LEU N 1 61 LEU CA 1 61 LEU C -90.00 -30.00 41.47 52.38 52.34 84.27 4 20 [***+*********-******]
30 . 1 61 LEU C 1 62 ARG N 1 62 ARG CA 1 62 ARG C -110.00 -10.00 -69.23 -79.38 -61.41 . . 0 "[ . 1 . 2]"
31 . 1 63 PRO C 1 64 TRP N 1 64 TRP CA 1 64 TRP C -160.00 -80.00 -97.73 -75.35 -89.20 18.78 8 3 "[ . + 1 - . * 2]"
32 . 1 66 PHE C 1 67 THR N 1 67 THR CA 1 67 THR C -160.00 -80.00 -125.40 -133.52 -112.63 . . 0 "[ . 1 . 2]"
33 . 1 70 PRO C 1 71 ASN N 1 71 ASN CA 1 71 ASN C -160.00 -80.00 -83.35 -88.25 -88.89 5.21 10 1 "[ . + . 2]"
34 . 1 71 ASN C 1 72 LYS N 1 72 LYS CA 1 72 LYS C -160.00 -80.00 -83.40 -91.06 -77.49 2.51 1 0 "[ . 1 . 2]"
35 . 1 72 LYS C 1 73 ARG N 1 73 ARG CA 1 73 ARG C -100.00 -20.00 -61.32 -56.77 -57.27 . . 0 "[ . 1 . 2]"
36 . 1 73 ARG C 1 74 TRP N 1 74 TRP CA 1 74 TRP C -110.00 -10.00 -113.62 -121.89 -95.79 11.89 15 10 "[**-*. ** 1 *+* *]"
37 . 1 75 GLU C 1 76 LEU N 1 76 LEU CA 1 76 LEU C -90.00 -30.00 -55.74 -60.07 -61.37 . . 0 "[ . 1 . 2]"
38 . 1 76 LEU C 1 77 CYS N 1 77 CYS CA 1 77 CYS C -100.00 -20.00 -99.35 -107.81 -92.88 7.81 19 2 "[ . 1 -. +2]"
39 . 1 77 CYS C 1 78 ASP N 1 78 ASP CA 1 78 ASP C -160.00 -80.00 -163.21 -169.98 -156.10 9.98 14 9 "[-* *. ** 1* +. * *]"
40 . 1 78 ASP C 1 79 ILE N 1 79 ILE CA 1 79 ILE C -160.00 -80.00 -69.81 -65.65 -67.25 14.35 2 20 [*+*****-************]
41 . 1 80 PRO C 1 81 ARG N 1 81 ARG CA 1 81 ARG C -90.00 -30.00 -102.82 -90.69 -93.95 34.17 13 15 "[ **. ***- *+*******]"
42 . 1 81 ARG C 1 82 CYS N 1 82 CYS CA 1 82 CYS C -90.00 -30.00 -102.90 -88.31 -95.84 25.24 8 17 "[* **- *+** *********]"
43 . 1 6 MET HA 1 6 MET CA 1 6 MET CB 1 6 MET HB3 -95.00 -25.00 70.85 72.11 71.25 104.81 9 20 [***-****+***********]
44 . 1 7 HIS HA 1 7 HIS CA 1 7 HIS CB 1 7 HIS HB3 -90.00 -30.00 -79.02 -106.56 -59.15 16.56 13 1 "[ . 1 + . 2]"
45 . 1 12 ASN HA 1 12 ASN CA 1 12 ASN CB 1 12 ASN HB3 160.00 -160.00 -178.78 163.90 -38.95 121.05 3 4 "[ + * 1 *- . 2]"
46 . 1 26 CYS HA 1 26 CYS CA 1 26 CYS CB 1 26 CYS HB3 -90.00 -30.00 175.88 178.60 173.69 103.77 10 20 [*********+*********-]
47 . 1 27 GLN HA 1 27 GLN CA 1 27 GLN CB 1 27 GLN HB3 150.00 -150.00 -81.60 -90.39 -75.29 74.71 1 20 [+************-******]
48 . 1 29 TRP HA 1 29 TRP CA 1 29 TRP CB 1 29 TRP HB3 -90.00 -30.00 -41.86 -62.78 -65.12 82.89 9 5 "[ . +1* *- *2]"
49 . 1 31 SER HA 1 31 SER CA 1 31 SER CB 1 31 SER HB3 160.00 -160.00 -18.57 -175.73 61.91 115.06 1 14 "[+ **.****** *** -*2]"
50 . 1 37 HIS HA 1 37 HIS CA 1 37 HIS CB 1 37 HIS HB3 40.00 80.00 -53.69 -59.61 -59.96 101.38 10 18 [*********+**-*.****2]
51 . 1 43 LYS HA 1 43 LYS CA 1 43 LYS CB 1 43 LYS HB3 -80.00 -40.00 -13.96 -20.46 -26.22 51.33 13 20 [************+*****-*]
52 . 1 44 PHE HA 1 44 PHE CA 1 44 PHE CB 1 44 PHE HB3 -80.00 -40.00 -20.70 -58.97 56.16 96.16 20 7 "[ * 1 * *. **-+]"
53 . 1 48 ASN HA 1 48 ASN CA 1 48 ASN CB 1 48 ASN HB3 40.00 80.00 -173.52 -172.65 -175.12 113.45 12 20 [***********+*-******]
54 . 1 49 LEU HA 1 49 LEU CA 1 49 LEU CB 1 49 LEU HB3 -80.00 -40.00 66.84 -63.01 -159.54 132.49 2 19 "[*+*********** *****-]"
55 . 1 50 LYS HA 1 50 LYS CA 1 50 LYS CB 1 50 LYS HB3 140.00 -140.00 53.69 49.31 59.68 90.69 13 20 [*********-**+*******]
56 . 1 51 LYS HA 1 51 LYS CA 1 51 LYS CB 1 51 LYS HB3 -100.00 -20.00 -66.25 -70.99 -63.30 . . 0 "[ . 1 . 2]"
57 . 1 53 TYR HA 1 53 TYR CA 1 53 TYR CB 1 53 TYR HB3 -80.00 -40.00 -63.04 -63.95 -67.52 . . 0 "[ . 1 . 2]"
58 . 1 54 CYS HA 1 54 CYS CA 1 54 CYS CB 1 54 CYS HB3 -80.00 -40.00 59.60 52.58 63.94 103.94 9 20 [********+-**********]
59 . 1 55 ARG HA 1 55 ARG CA 1 55 ARG CB 1 55 ARG HB3 -90.00 -30.00 -55.07 -54.62 -56.31 . . 0 "[ . 1 . 2]"
60 . 1 58 ASP HA 1 58 ASP CA 1 58 ASP CB 1 58 ASP HB3 40.00 80.00 -101.54 -86.38 -115.67 159.82 3 20 [**+***************-*]
61 . 1 61 LEU HA 1 61 LEU CA 1 61 LEU CB 1 61 LEU HB3 140.00 -140.00 45.69 30.55 66.31 109.45 6 20 [**-**+**************]
62 . 1 62 ARG HA 1 62 ARG CA 1 62 ARG CB 1 62 ARG HB3 140.00 -140.00 157.00 64.72 179.08 75.28 4 4 "[ +. * *. -2]"
63 . 1 64 TRP HA 1 64 TRP CA 1 64 TRP CB 1 64 TRP HB3 40.00 80.00 -176.91 -172.64 -173.50 109.97 3 20 [**+*************-***]
64 . 1 66 PHE HA 1 66 PHE CA 1 66 PHE CB 1 66 PHE HB3 -80.00 -40.00 24.69 13.86 29.84 69.84 5 20 [****+********-******]
65 . 1 69 ASP HA 1 69 ASP CA 1 69 ASP CB 1 69 ASP HB3 160.00 -160.00 -66.36 -65.30 -65.70 97.36 20 20 [******************-+]
66 . 1 72 LYS HA 1 72 LYS CA 1 72 LYS CB 1 72 LYS HB3 160.00 -160.00 173.30 168.08 177.61 . . 0 "[ . 1 . 2]"
67 . 1 74 TRP HA 1 74 TRP CA 1 74 TRP CB 1 74 TRP HB3 40.00 80.00 -62.91 -64.91 -64.92 107.10 11 20 [**********+-********]
68 . 1 76 LEU HA 1 76 LEU CA 1 76 LEU CB 1 76 LEU HB3 -80.00 -40.00 169.59 171.15 167.73 119.67 5 20 [****+**************-]
69 . 1 77 CYS HA 1 77 CYS CA 1 77 CYS CB 1 77 CYS HB3 -90.00 -30.00 62.10 62.87 62.27 95.37 4 20 [***+**************-*]
70 . 1 78 ASP HA 1 78 ASP CA 1 78 ASP CB 1 78 ASP HB3 140.00 -140.00 -171.16 176.34 -165.12 . . 0 "[ . 1 . 2]"
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 2:18:20 PM GMT (wattos1)