NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
521259 |
2l44   |
17228 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2l44
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 99
_TA_constraint_stats_list.Viol_count 100
_TA_constraint_stats_list.Viol_total 17957.43
_TA_constraint_stats_list.Viol_max 29.90
_TA_constraint_stats_list.Viol_rms 2.68
_TA_constraint_stats_list.Viol_average_all_restraints 0.45
_TA_constraint_stats_list.Viol_average_violations_only 8.98
_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 CHI1 1 1 LYS N 1 1 LYS CA 1 1 LYS CB 1 1 LYS CG -90.00 -150.00 -44.11 45.36 -50.45 5.11 3 1 "[ + . 1 . 2]"
2 CHI1 1 1 LYS N 1 1 LYS CA 1 1 LYS CB 1 1 LYS CG 30.00 -30.00 -44.11 45.36 -50.45 . . 0 "[ . 1 . 2]"
3 CHI1 1 1 LYS N 1 1 LYS CA 1 1 LYS CB 1 1 LYS CG 150.00 90.00 -44.11 45.36 -50.45 . . 0 "[ . 1 . 2]"
4 CHI2 1 1 LYS CA 1 1 LYS CB 1 1 LYS CG 1 1 LYS CD -90.00 -150.00 155.06 161.94 88.44 3.34 18 0 "[ . 1 . 2]"
5 CHI2 1 1 LYS CA 1 1 LYS CB 1 1 LYS CG 1 1 LYS CD 30.00 -30.00 155.06 161.94 88.44 . . 0 "[ . 1 . 2]"
6 CHI2 1 1 LYS CA 1 1 LYS CB 1 1 LYS CG 1 1 LYS CD 150.00 90.00 155.06 161.94 88.44 . . 0 "[ . 1 . 2]"
7 CHI3 1 1 LYS CB 1 1 LYS CG 1 1 LYS CD 1 1 LYS CE -90.00 -150.00 169.45 -175.60 177.08 3.66 10 0 "[ . 1 . 2]"
8 CHI3 1 1 LYS CB 1 1 LYS CG 1 1 LYS CD 1 1 LYS CE 30.00 -30.00 169.45 -175.60 177.08 . . 0 "[ . 1 . 2]"
9 CHI3 1 1 LYS CB 1 1 LYS CG 1 1 LYS CD 1 1 LYS CE 150.00 90.00 169.45 -175.60 177.08 . . 0 "[ . 1 . 2]"
10 CHI4 1 1 LYS CG 1 1 LYS CD 1 1 LYS CE 1 1 LYS NZ -90.00 -150.00 155.91 150.57 84.95 5.19 10 1 "[ . + . 2]"
11 CHI4 1 1 LYS CG 1 1 LYS CD 1 1 LYS CE 1 1 LYS NZ 30.00 -30.00 155.91 150.57 84.95 . . 0 "[ . 1 . 2]"
12 CHI4 1 1 LYS CG 1 1 LYS CD 1 1 LYS CE 1 1 LYS NZ 150.00 90.00 155.91 150.57 84.95 . . 0 "[ . 1 . 2]"
13 CHI1 1 4 TRP N 1 4 TRP CA 1 4 TRP CB 1 4 TRP CG -90.00 -150.00 58.93 56.64 68.81 . . 0 "[ . 1 . 2]"
14 CHI1 1 4 TRP N 1 4 TRP CA 1 4 TRP CB 1 4 TRP CG 30.00 -30.00 58.93 56.64 68.81 . . 0 "[ . 1 . 2]"
15 CHI1 1 4 TRP N 1 4 TRP CA 1 4 TRP CB 1 4 TRP CG 150.00 90.00 58.93 56.64 68.81 . . 0 "[ . 1 . 2]"
16 CHI1 1 5 LYS N 1 5 LYS CA 1 5 LYS CB 1 5 LYS CG -90.00 -150.00 76.81 76.49 76.29 . . 0 "[ . 1 . 2]"
17 CHI1 1 5 LYS N 1 5 LYS CA 1 5 LYS CB 1 5 LYS CG 30.00 -30.00 76.81 76.49 76.29 . . 0 "[ . 1 . 2]"
18 CHI1 1 5 LYS N 1 5 LYS CA 1 5 LYS CB 1 5 LYS CG 150.00 90.00 76.81 76.49 76.29 . . 0 "[ . 1 . 2]"
19 CHI2 1 5 LYS CA 1 5 LYS CB 1 5 LYS CG 1 5 LYS CD -90.00 -150.00 -72.64 -72.74 -73.69 . . 0 "[ . 1 . 2]"
20 CHI2 1 5 LYS CA 1 5 LYS CB 1 5 LYS CG 1 5 LYS CD 30.00 -30.00 -72.64 -72.74 -73.69 . . 0 "[ . 1 . 2]"
21 CHI2 1 5 LYS CA 1 5 LYS CB 1 5 LYS CG 1 5 LYS CD 150.00 90.00 -72.64 -72.74 -73.69 . . 0 "[ . 1 . 2]"
22 CHI3 1 5 LYS CB 1 5 LYS CG 1 5 LYS CD 1 5 LYS CE -90.00 -150.00 -131.96 -133.77 -127.17 22.83 20 20 [******-************+]
23 CHI3 1 5 LYS CB 1 5 LYS CG 1 5 LYS CD 1 5 LYS CE 30.00 -30.00 -131.96 -133.77 -127.17 . . 0 "[ . 1 . 2]"
24 CHI3 1 5 LYS CB 1 5 LYS CG 1 5 LYS CD 1 5 LYS CE 150.00 90.00 -131.96 -133.77 -127.17 . . 0 "[ . 1 . 2]"
25 CHI4 1 5 LYS CG 1 5 LYS CD 1 5 LYS CE 1 5 LYS NZ -90.00 -150.00 -51.49 173.33 -48.23 . . 0 "[ . 1 . 2]"
26 CHI4 1 5 LYS CG 1 5 LYS CD 1 5 LYS CE 1 5 LYS NZ 30.00 -30.00 -51.49 173.33 -48.23 . . 0 "[ . 1 . 2]"
27 CHI4 1 5 LYS CG 1 5 LYS CD 1 5 LYS CE 1 5 LYS NZ 150.00 90.00 -51.49 173.33 -48.23 . . 0 "[ . 1 . 2]"
28 CHI1 1 6 CYS N 1 6 CYS CA 1 6 CYS CB 1 6 CYS SG -90.00 -150.00 -58.57 -63.65 -56.01 . . 0 "[ . 1 . 2]"
29 CHI1 1 6 CYS N 1 6 CYS CA 1 6 CYS CB 1 6 CYS SG 30.00 -30.00 -58.57 -63.65 -56.01 . . 0 "[ . 1 . 2]"
30 CHI1 1 6 CYS N 1 6 CYS CA 1 6 CYS CB 1 6 CYS SG 150.00 90.00 -58.57 -63.65 -56.01 . . 0 "[ . 1 . 2]"
31 CHI1 1 8 LYS N 1 8 LYS CA 1 8 LYS CB 1 8 LYS CG -90.00 -150.00 44.13 43.29 48.26 . . 0 "[ . 1 . 2]"
32 CHI1 1 8 LYS N 1 8 LYS CA 1 8 LYS CB 1 8 LYS CG 30.00 -30.00 44.13 43.29 48.26 . . 0 "[ . 1 . 2]"
33 CHI1 1 8 LYS N 1 8 LYS CA 1 8 LYS CB 1 8 LYS CG 150.00 90.00 44.13 43.29 48.26 . . 0 "[ . 1 . 2]"
34 CHI2 1 8 LYS CA 1 8 LYS CB 1 8 LYS CG 1 8 LYS CD -90.00 -150.00 160.27 147.71 167.83 . . 0 "[ . 1 . 2]"
35 CHI2 1 8 LYS CA 1 8 LYS CB 1 8 LYS CG 1 8 LYS CD 30.00 -30.00 160.27 147.71 167.83 . . 0 "[ . 1 . 2]"
36 CHI2 1 8 LYS CA 1 8 LYS CB 1 8 LYS CG 1 8 LYS CD 150.00 90.00 160.27 147.71 167.83 2.29 5 0 "[ . 1 . 2]"
37 CHI3 1 8 LYS CB 1 8 LYS CG 1 8 LYS CD 1 8 LYS CE -90.00 -150.00 -87.02 -68.04 -68.06 10.86 17 4 "[ . 1 **-+ 2]"
38 CHI3 1 8 LYS CB 1 8 LYS CG 1 8 LYS CD 1 8 LYS CE 30.00 -30.00 -87.02 -68.04 -68.06 . . 0 "[ . 1 . 2]"
39 CHI3 1 8 LYS CB 1 8 LYS CG 1 8 LYS CD 1 8 LYS CE 150.00 90.00 -87.02 -68.04 -68.06 . . 0 "[ . 1 . 2]"
40 CHI4 1 8 LYS CG 1 8 LYS CD 1 8 LYS CE 1 8 LYS NZ -90.00 -150.00 -43.55 -54.26 -54.46 . . 0 "[ . 1 . 2]"
41 CHI4 1 8 LYS CG 1 8 LYS CD 1 8 LYS CE 1 8 LYS NZ 30.00 -30.00 -43.55 -54.26 -54.46 . . 0 "[ . 1 . 2]"
42 CHI4 1 8 LYS CG 1 8 LYS CD 1 8 LYS CE 1 8 LYS NZ 150.00 90.00 -43.55 -54.26 -54.46 . . 0 "[ . 1 . 2]"
43 CHI1 1 9 GLU N 1 9 GLU CA 1 9 GLU CB 1 9 GLU CG -90.00 -150.00 -81.35 -76.40 -80.60 24.27 6 4 "[ .+-**1 . 2]"
44 CHI1 1 9 GLU N 1 9 GLU CA 1 9 GLU CB 1 9 GLU CG 30.00 -30.00 -81.35 -76.40 -80.60 . . 0 "[ . 1 . 2]"
45 CHI1 1 9 GLU N 1 9 GLU CA 1 9 GLU CB 1 9 GLU CG 150.00 90.00 -81.35 -76.40 -80.60 . . 0 "[ . 1 . 2]"
46 CHI2 1 9 GLU CA 1 9 GLU CB 1 9 GLU CG 1 9 GLU CD -90.00 -150.00 -170.89 95.29 -119.90 29.90 20 3 "[- . 1 . *+]"
47 CHI2 1 9 GLU CA 1 9 GLU CB 1 9 GLU CG 1 9 GLU CD 30.00 -30.00 -170.89 95.29 -119.90 . . 0 "[ . 1 . 2]"
48 CHI2 1 9 GLU CA 1 9 GLU CB 1 9 GLU CG 1 9 GLU CD 150.00 90.00 -170.89 95.29 -119.90 26.51 17 5 "[ . ** * . +- 2]"
49 CHI1 1 11 HIS N 1 11 HIS CA 1 11 HIS CB 1 11 HIS CG -90.00 -150.00 54.71 54.61 54.60 . . 0 "[ . 1 . 2]"
50 CHI1 1 11 HIS N 1 11 HIS CA 1 11 HIS CB 1 11 HIS CG 30.00 -30.00 54.71 54.61 54.60 . . 0 "[ . 1 . 2]"
51 CHI1 1 11 HIS N 1 11 HIS CA 1 11 HIS CB 1 11 HIS CG 150.00 90.00 54.71 54.61 54.60 . . 0 "[ . 1 . 2]"
52 CHI1 1 12 GLN N 1 12 GLN CA 1 12 GLN CB 1 12 GLN CG -90.00 -150.00 167.99 166.83 170.16 . . 0 "[ . 1 . 2]"
53 CHI1 1 12 GLN N 1 12 GLN CA 1 12 GLN CB 1 12 GLN CG 30.00 -30.00 167.99 166.83 170.16 . . 0 "[ . 1 . 2]"
54 CHI1 1 12 GLN N 1 12 GLN CA 1 12 GLN CB 1 12 GLN CG 150.00 90.00 167.99 166.83 170.16 . . 0 "[ . 1 . 2]"
55 CHI2 1 12 GLN CA 1 12 GLN CB 1 12 GLN CG 1 12 GLN CD -90.00 -150.00 150.20 149.89 149.65 . . 0 "[ . 1 . 2]"
56 CHI2 1 12 GLN CA 1 12 GLN CB 1 12 GLN CG 1 12 GLN CD 30.00 -30.00 150.20 149.89 149.65 . . 0 "[ . 1 . 2]"
57 CHI2 1 12 GLN CA 1 12 GLN CB 1 12 GLN CG 1 12 GLN CD 150.00 90.00 150.20 149.89 149.65 1.34 16 0 "[ . 1 . 2]"
58 CHI1 1 13 MET N 1 13 MET CA 1 13 MET CB 1 13 MET CG -90.00 -150.00 57.23 48.68 60.46 . . 0 "[ . 1 . 2]"
59 CHI1 1 13 MET N 1 13 MET CA 1 13 MET CB 1 13 MET CG 30.00 -30.00 57.23 48.68 60.46 . . 0 "[ . 1 . 2]"
60 CHI1 1 13 MET N 1 13 MET CA 1 13 MET CB 1 13 MET CG 150.00 90.00 57.23 48.68 60.46 . . 0 "[ . 1 . 2]"
61 CHI2 1 13 MET CA 1 13 MET CB 1 13 MET CG 1 13 MET SD -90.00 -150.00 -167.24 -167.36 -168.06 28.98 11 2 "[ -. 1+ . 2]"
62 CHI2 1 13 MET CA 1 13 MET CB 1 13 MET CG 1 13 MET SD 30.00 -30.00 -167.24 -167.36 -168.06 . . 0 "[ . 1 . 2]"
63 CHI2 1 13 MET CA 1 13 MET CB 1 13 MET CG 1 13 MET SD 150.00 90.00 -167.24 -167.36 -168.06 10.56 9 2 "[ . +1 .- 2]"
64 CHI1 1 14 LYS N 1 14 LYS CA 1 14 LYS CB 1 14 LYS CG -90.00 -150.00 -161.86 -166.00 -166.84 . . 0 "[ . 1 . 2]"
65 CHI1 1 14 LYS N 1 14 LYS CA 1 14 LYS CB 1 14 LYS CG 30.00 -30.00 -161.86 -166.00 -166.84 . . 0 "[ . 1 . 2]"
66 CHI1 1 14 LYS N 1 14 LYS CA 1 14 LYS CB 1 14 LYS CG 150.00 90.00 -161.86 -166.00 -166.84 . . 0 "[ . 1 . 2]"
67 CHI2 1 14 LYS CA 1 14 LYS CB 1 14 LYS CG 1 14 LYS CD -90.00 -150.00 -85.58 -89.22 -79.59 . . 0 "[ . 1 . 2]"
68 CHI2 1 14 LYS CA 1 14 LYS CB 1 14 LYS CG 1 14 LYS CD 30.00 -30.00 -85.58 -89.22 -79.59 . . 0 "[ . 1 . 2]"
69 CHI2 1 14 LYS CA 1 14 LYS CB 1 14 LYS CG 1 14 LYS CD 150.00 90.00 -85.58 -89.22 -79.59 . . 0 "[ . 1 . 2]"
70 CHI3 1 14 LYS CB 1 14 LYS CG 1 14 LYS CD 1 14 LYS CE -90.00 -150.00 -141.57 125.96 -94.43 8.35 16 9 "[* * - * *1 * *+* 2]"
71 CHI3 1 14 LYS CB 1 14 LYS CG 1 14 LYS CD 1 14 LYS CE 30.00 -30.00 -141.57 125.96 -94.43 . . 0 "[ . 1 . 2]"
72 CHI3 1 14 LYS CB 1 14 LYS CG 1 14 LYS CD 1 14 LYS CE 150.00 90.00 -141.57 125.96 -94.43 24.04 12 1 "[ . 1 + . 2]"
73 CHI4 1 14 LYS CG 1 14 LYS CD 1 14 LYS CE 1 14 LYS NZ -90.00 -150.00 -146.91 -154.72 -159.81 . . 0 "[ . 1 . 2]"
74 CHI4 1 14 LYS CG 1 14 LYS CD 1 14 LYS CE 1 14 LYS NZ 30.00 -30.00 -146.91 -154.72 -159.81 . . 0 "[ . 1 . 2]"
75 CHI4 1 14 LYS CG 1 14 LYS CD 1 14 LYS CE 1 14 LYS NZ 150.00 90.00 -146.91 -154.72 -159.81 . . 0 "[ . 1 . 2]"
76 CHI1 1 15 ASP N 1 15 ASP CA 1 15 ASP CB 1 15 ASP CG -90.00 -150.00 -113.73 -52.91 -56.92 . . 0 "[ . 1 . 2]"
77 CHI1 1 15 ASP N 1 15 ASP CA 1 15 ASP CB 1 15 ASP CG 30.00 -30.00 -113.73 -52.91 -56.92 . . 0 "[ . 1 . 2]"
78 CHI1 1 15 ASP N 1 15 ASP CA 1 15 ASP CB 1 15 ASP CG 150.00 90.00 -113.73 -52.91 -56.92 . . 0 "[ . 1 . 2]"
79 CHI1 1 16 CYS N 1 16 CYS CA 1 16 CYS CB 1 16 CYS SG -90.00 -150.00 -179.54 174.89 -174.76 . . 0 "[ . 1 . 2]"
80 CHI1 1 16 CYS N 1 16 CYS CA 1 16 CYS CB 1 16 CYS SG 30.00 -30.00 -179.54 174.89 -174.76 . . 0 "[ . 1 . 2]"
81 CHI1 1 16 CYS N 1 16 CYS CA 1 16 CYS CB 1 16 CYS SG 150.00 90.00 -179.54 174.89 -174.76 . . 0 "[ . 1 . 2]"
82 CHI1 1 17 THR N 1 17 THR CA 1 17 THR CB 1 17 THR OG1 -90.00 -150.00 108.99 74.74 73.80 . . 0 "[ . 1 . 2]"
83 CHI1 1 17 THR N 1 17 THR CA 1 17 THR CB 1 17 THR OG1 30.00 -30.00 108.99 74.74 73.80 . . 0 "[ . 1 . 2]"
84 CHI1 1 17 THR N 1 17 THR CA 1 17 THR CB 1 17 THR OG1 150.00 90.00 108.99 74.74 73.80 . . 0 "[ . 1 . 2]"
85 CHI1 1 18 GLU N 1 18 GLU CA 1 18 GLU CB 1 18 GLU CG -90.00 -150.00 51.88 -93.49 77.04 3.49 9 0 "[ . 1 . 2]"
86 CHI1 1 18 GLU N 1 18 GLU CA 1 18 GLU CB 1 18 GLU CG 30.00 -30.00 51.88 -93.49 77.04 . . 0 "[ . 1 . 2]"
87 CHI1 1 18 GLU N 1 18 GLU CA 1 18 GLU CB 1 18 GLU CG 150.00 90.00 51.88 -93.49 77.04 . . 0 "[ . 1 . 2]"
88 CHI2 1 18 GLU CA 1 18 GLU CB 1 18 GLU CG 1 18 GLU CD -90.00 -150.00 -161.50 86.31 -39.74 23.04 13 1 "[ . 1 + . 2]"
89 CHI2 1 18 GLU CA 1 18 GLU CB 1 18 GLU CG 1 18 GLU CD 30.00 -30.00 -161.50 86.31 -39.74 . . 0 "[ . 1 . 2]"
90 CHI2 1 18 GLU CA 1 18 GLU CB 1 18 GLU CG 1 18 GLU CD 150.00 90.00 -161.50 86.31 -39.74 . . 0 "[ . 1 . 2]"
91 CHI1 1 19 ARG N 1 19 ARG CA 1 19 ARG CB 1 19 ARG CG -90.00 -150.00 -172.60 57.25 -74.49 . . 0 "[ . 1 . 2]"
92 CHI1 1 19 ARG N 1 19 ARG CA 1 19 ARG CB 1 19 ARG CG 30.00 -30.00 -172.60 57.25 -74.49 . . 0 "[ . 1 . 2]"
93 CHI1 1 19 ARG N 1 19 ARG CA 1 19 ARG CB 1 19 ARG CG 150.00 90.00 -172.60 57.25 -74.49 . . 0 "[ . 1 . 2]"
94 CHI2 1 19 ARG CA 1 19 ARG CB 1 19 ARG CG 1 19 ARG CD -90.00 -150.00 141.63 141.33 94.99 4.83 16 0 "[ . 1 . 2]"
95 CHI2 1 19 ARG CA 1 19 ARG CB 1 19 ARG CG 1 19 ARG CD 30.00 -30.00 141.63 141.33 94.99 . . 0 "[ . 1 . 2]"
96 CHI2 1 19 ARG CA 1 19 ARG CB 1 19 ARG CG 1 19 ARG CD 150.00 90.00 141.63 141.33 94.99 8.67 2 1 "[ + . 1 . 2]"
97 CHI3 1 19 ARG CB 1 19 ARG CG 1 19 ARG CD 1 19 ARG NE -90.00 -150.00 150.39 55.94 -80.66 0.15 1 0 "[ . 1 . 2]"
98 CHI3 1 19 ARG CB 1 19 ARG CG 1 19 ARG CD 1 19 ARG NE 30.00 -30.00 150.39 55.94 -80.66 . . 0 "[ . 1 . 2]"
99 CHI3 1 19 ARG CB 1 19 ARG CG 1 19 ARG CD 1 19 ARG NE 150.00 90.00 150.39 55.94 -80.66 28.19 13 2 "[ - . 1 + . 2]"
stop_
save_
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