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 |
|
|
385650 |
1l4w   |
4195 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1l4w
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 111
_TA_constraint_stats_list.Viol_count 35
_TA_constraint_stats_list.Viol_total 44.68
_TA_constraint_stats_list.Viol_max 5.27
_TA_constraint_stats_list.Viol_rms 0.91
_TA_constraint_stats_list.Viol_average_all_restraints 0.40
_TA_constraint_stats_list.Viol_average_violations_only 1.28
_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 ILE C 1 2 VAL N 1 2 VAL CA 1 2 VAL C -140.00 -100.00 -97.71 -97.71 -97.71 2.29 1 0 "[ ]"
2 . 1 2 VAL C 1 3 CYS N 1 3 CYS CA 1 3 CYS C -170.00 -70.00 -164.52 -164.52 -164.52 . . 0 "[ ]"
3 . 1 3 CYS C 1 4 HIS N 1 4 HIS CA 1 4 HIS C -170.00 -70.00 -98.82 -98.82 -98.82 . . 0 "[ ]"
4 . 1 4 HIS C 1 5 THR N 1 5 THR CA 1 5 THR C -170.00 -70.00 -171.97 -171.97 -171.97 1.97 1 0 "[ ]"
5 . 1 5 THR C 1 6 THR N 1 6 THR CA 1 6 THR C -170.00 -70.00 -119.23 -119.23 -119.23 . . 0 "[ ]"
6 . 1 8 THR C 1 9 SER N 1 9 SER CA 1 9 SER C -170.00 -70.00 -67.19 -67.19 -67.19 2.81 1 0 "[ ]"
7 . 1 7 ALA C 1 8 THR N 1 8 THR CA 1 8 THR C -90.00 -40.00 -76.14 -76.14 -76.14 . . 0 "[ ]"
8 . 1 10 PRO C 1 11 ILE N 1 11 ILE CA 1 11 ILE C -90.00 -40.00 -63.95 -63.95 -63.95 . . 0 "[ ]"
9 . 1 11 ILE C 1 12 SER N 1 12 SER CA 1 12 SER C -140.00 -100.00 -95.58 -95.58 -95.58 4.42 1 0 "[ ]"
10 . 1 12 SER C 1 13 ALA N 1 13 ALA CA 1 13 ALA C -170.00 -70.00 -149.03 -149.03 -149.03 . . 0 "[ ]"
11 . 1 13 ALA C 1 14 VAL N 1 14 VAL CA 1 14 VAL C -140.00 -100.00 -140.58 -140.58 -140.58 0.58 1 0 "[ ]"
12 . 1 14 VAL C 1 15 THR N 1 15 THR CA 1 15 THR C -170.00 -70.00 -95.72 -95.72 -95.72 . . 0 "[ ]"
13 . 1 15 THR C 1 16 CYS N 1 16 CYS CA 1 16 CYS C -90.00 -40.00 -90.67 -90.67 -90.67 0.67 1 0 "[ ]"
14 . 1 18 PRO C 1 19 GLY N 1 19 GLY CA 1 19 GLY C -170.00 -70.00 -69.07 -69.07 -69.07 0.93 1 0 "[ ]"
15 . 1 19 GLY C 1 20 GLU N 1 20 GLU CA 1 20 GLU C -170.00 -70.00 -76.00 -76.00 -76.00 . . 0 "[ ]"
16 . 1 20 GLU C 1 21 ASN N 1 21 ASN CA 1 21 ASN C -170.00 -70.00 -121.17 -121.17 -121.17 . . 0 "[ ]"
17 . 1 21 ASN C 1 22 LEU N 1 22 LEU CA 1 22 LEU C -170.00 -70.00 -69.97 -69.97 -69.97 0.03 1 0 "[ ]"
18 . 1 22 LEU C 1 23 CYS N 1 23 CYS CA 1 23 CYS C -170.00 -70.00 -99.29 -99.29 -99.29 . . 0 "[ ]"
19 . 1 24 TYR C 1 25 ARG N 1 25 ARG CA 1 25 ARG C -170.00 -70.00 -118.58 -118.58 -118.58 . . 0 "[ ]"
20 . 1 25 ARG C 1 26 LYS N 1 26 LYS CA 1 26 LYS C -170.00 -70.00 -78.88 -78.88 -78.88 . . 0 "[ ]"
21 . 1 26 LYS C 1 27 MET N 1 27 MET CA 1 27 MET C -170.00 -70.00 -156.68 -156.68 -156.68 . . 0 "[ ]"
22 . 1 27 MET C 1 28 TRP N 1 28 TRP CA 1 28 TRP C -170.00 -70.00 -135.36 -135.36 -135.36 . . 0 "[ ]"
23 . 1 28 TRP C 1 29 CYS N 1 29 CYS CA 1 29 CYS C -170.00 -70.00 -110.51 -110.51 -110.51 . . 0 "[ ]"
24 . 1 29 CYS C 1 30 ASP N 1 30 ASP CA 1 30 ASP C -140.00 -100.00 -140.95 -140.95 -140.95 0.95 1 0 "[ ]"
25 . 1 31 ALA C 1 32 PHE N 1 32 PHE CA 1 32 PHE C -170.00 -70.00 -64.73 -64.73 -64.73 5.27 1 1 [+]
26 . 1 33 CYS C 1 34 SER N 1 34 SER CA 1 34 SER C -90.00 -40.00 -92.60 -92.60 -92.60 2.60 1 0 "[ ]"
27 . 1 34 SER C 1 35 SER N 1 35 SER CA 1 35 SER C -140.00 -100.00 -142.87 -142.87 -142.87 2.87 1 0 "[ ]"
28 . 1 35 SER C 1 36 ARG N 1 36 ARG CA 1 36 ARG C -170.00 -70.00 -73.80 -73.80 -73.80 . . 0 "[ ]"
29 . 1 36 ARG C 1 37 GLY N 1 37 GLY CA 1 37 GLY C -170.00 -70.00 -161.56 -161.56 -161.56 . . 0 "[ ]"
30 . 1 37 GLY C 1 38 LYS N 1 38 LYS CA 1 38 LYS C -170.00 -70.00 -81.01 -81.01 -81.01 . . 0 "[ ]"
31 . 1 38 LYS C 1 39 VAL N 1 39 VAL CA 1 39 VAL C -170.00 -70.00 -81.77 -81.77 -81.77 . . 0 "[ ]"
32 . 1 39 VAL C 1 40 VAL N 1 40 VAL CA 1 40 VAL C -140.00 -100.00 -140.51 -140.51 -140.51 0.51 1 0 "[ ]"
33 . 1 40 VAL C 1 41 GLU N 1 41 GLU CA 1 41 GLU C -170.00 -70.00 -128.55 -128.55 -128.55 . . 0 "[ ]"
34 . 1 41 GLU C 1 42 LEU N 1 42 LEU CA 1 42 LEU C -170.00 -70.00 -96.10 -96.10 -96.10 . . 0 "[ ]"
35 . 1 42 LEU C 1 43 GLY N 1 43 GLY CA 1 43 GLY C -170.00 -70.00 -156.43 -156.43 -156.43 . . 0 "[ ]"
36 . 1 43 GLY C 1 44 CYS N 1 44 CYS CA 1 44 CYS C -170.00 -70.00 -121.96 -121.96 -121.96 . . 0 "[ ]"
37 . 1 44 CYS C 1 45 ALA N 1 45 ALA CA 1 45 ALA C -170.00 -70.00 -129.47 -129.47 -129.47 . . 0 "[ ]"
38 . 1 45 ALA C 1 46 ALA N 1 46 ALA CA 1 46 ALA C -170.00 -70.00 -122.62 -122.62 -122.62 . . 0 "[ ]"
39 . 1 46 ALA C 1 47 THR N 1 47 THR CA 1 47 THR C -170.00 -70.00 -121.13 -121.13 -121.13 . . 0 "[ ]"
40 . 1 47 THR C 1 48 CYS N 1 48 CYS CA 1 48 CYS C -90.00 -40.00 -39.83 -39.83 -39.83 0.17 1 0 "[ ]"
41 . 1 49 PRO C 1 50 SER N 1 50 SER CA 1 50 SER C -90.00 -40.00 -90.23 -90.23 -90.23 0.23 1 0 "[ ]"
42 . 1 50 SER C 1 51 LYS N 1 51 LYS CA 1 51 LYS C -90.00 -40.00 -90.84 -90.84 -90.84 0.84 1 0 "[ ]"
43 . 1 51 LYS C 1 52 LYS N 1 52 LYS CA 1 52 LYS C -90.00 -40.00 -60.07 -60.07 -60.07 . . 0 "[ ]"
44 . 1 54 TYR C 1 55 GLU N 1 55 GLU CA 1 55 GLU C -170.00 -70.00 -154.94 -154.94 -154.94 . . 0 "[ ]"
45 . 1 55 GLU C 1 56 GLU N 1 56 GLU CA 1 56 GLU C -170.00 -70.00 -124.56 -124.56 -124.56 . . 0 "[ ]"
46 . 1 56 GLU C 1 57 VAL N 1 57 VAL CA 1 57 VAL C -170.00 -70.00 -169.95 -169.95 -169.95 . . 0 "[ ]"
47 . 1 57 VAL C 1 58 THR N 1 58 THR CA 1 58 THR C -170.00 -70.00 -98.69 -98.69 -98.69 . . 0 "[ ]"
48 . 1 58 THR C 1 59 CYS N 1 59 CYS CA 1 59 CYS C -170.00 -70.00 -89.29 -89.29 -89.29 . . 0 "[ ]"
49 . 1 59 CYS C 1 60 CYS N 1 60 CYS CA 1 60 CYS C -140.00 -100.00 -133.00 -133.00 -133.00 . . 0 "[ ]"
50 . 1 60 CYS C 1 61 SER N 1 61 SER CA 1 61 SER C -170.00 -70.00 -123.94 -123.94 -123.94 . . 0 "[ ]"
51 . 1 61 SER C 1 62 THR N 1 62 THR CA 1 62 THR C -170.00 -70.00 -131.87 -131.87 -131.87 . . 0 "[ ]"
52 . 1 62 THR C 1 63 ASP N 1 63 ASP CA 1 63 ASP C -90.00 -40.00 -38.87 -38.87 -38.87 1.13 1 0 "[ ]"
53 . 1 64 LYS C 1 65 CYS N 1 65 CYS CA 1 65 CYS C -90.00 -40.00 -86.88 -86.88 -86.88 . . 0 "[ ]"
54 . 1 65 CYS C 1 66 ASN N 1 66 ASN CA 1 66 ASN C -170.00 -70.00 -112.55 -112.55 -112.55 . . 0 "[ ]"
55 . 1 69 PRO C 1 70 LYS N 1 70 LYS CA 1 70 LYS C -170.00 -70.00 -69.30 -69.30 -69.30 0.70 1 0 "[ ]"
56 . 1 70 LYS C 1 71 GLN N 1 71 GLN CA 1 71 GLN C -170.00 -70.00 -104.20 -104.20 -104.20 . . 0 "[ ]"
57 . 1 73 PRO C 1 74 GLY N 1 74 GLY CA 1 74 GLY C -90.00 -40.00 -71.07 -71.07 -71.07 . . 0 "[ ]"
58 . 2 1 GLU C 2 2 GLU N 2 2 GLU CA 2 2 GLU C -170.00 -70.00 -96.86 -96.86 -96.86 . . 0 "[ ]"
59 . 2 3 ARG C 2 4 GLY N 2 4 GLY CA 2 4 GLY C -140.00 -100.00 -99.95 -99.95 -99.95 0.05 1 0 "[ ]"
60 . 2 5 TRP C 2 6 LYS N 2 6 LYS CA 2 6 LYS C -140.00 -100.00 -141.71 -141.71 -141.71 1.71 1 0 "[ ]"
61 . 2 6 LYS C 2 7 HIS N 2 7 HIS CA 2 7 HIS C -140.00 -100.00 -140.70 -140.70 -140.70 0.70 1 0 "[ ]"
62 . 2 7 HIS C 2 8 TRP N 2 8 TRP CA 2 8 TRP C -140.00 -100.00 -140.76 -140.76 -140.76 0.76 1 0 "[ ]"
63 . 2 8 TRP C 2 9 VAL N 2 9 VAL CA 2 9 VAL C -170.00 -70.00 -156.99 -156.99 -156.99 . . 0 "[ ]"
64 . 2 9 VAL C 2 10 TYR N 2 10 TYR CA 2 10 TYR C -140.00 -100.00 -98.65 -98.65 -98.65 1.35 1 0 "[ ]"
65 . 2 10 TYR C 2 11 TYR N 2 11 TYR CA 2 11 TYR C -140.00 -100.00 -98.57 -98.57 -98.57 1.43 1 0 "[ ]"
66 . 2 11 TYR C 2 12 THR N 2 12 THR CA 2 12 THR C -170.00 -70.00 -69.94 -69.94 -69.94 0.06 1 0 "[ ]"
67 . 2 13 CYS C 2 14 CYS N 2 14 CYS CA 2 14 CYS C -170.00 -70.00 -145.93 -145.93 -145.93 . . 0 "[ ]"
68 . 2 15 PRO C 2 16 ASP N 2 16 ASP CA 2 16 ASP C -170.00 -70.00 -84.61 -84.61 -84.61 . . 0 "[ ]"
69 . 2 16 ASP C 2 17 THR N 2 17 THR CA 2 17 THR C -140.00 -100.00 -121.28 -121.28 -121.28 . . 0 "[ ]"
70 . 2 18 PRO C 2 19 TYR N 2 19 TYR CA 2 19 TYR C -140.00 -100.00 -107.79 -107.79 -107.79 . . 0 "[ ]"
71 . 2 19 TYR C 2 20 LEU N 2 20 LEU CA 2 20 LEU C -140.00 -100.00 -98.95 -98.95 -98.95 1.05 1 0 "[ ]"
72 . 2 20 LEU C 2 21 ASP N 2 21 ASP CA 2 21 ASP C -170.00 -70.00 -139.37 -139.37 -139.37 . . 0 "[ ]"
73 . 2 21 ASP C 2 22 ILE N 2 22 ILE CA 2 22 ILE C -170.00 -70.00 -126.21 -126.21 -126.21 . . 0 "[ ]"
74 . 2 22 ILE C 2 23 THR N 2 23 THR CA 2 23 THR C -170.00 -70.00 -163.33 -163.33 -163.33 . . 0 "[ ]"
75 . 2 23 THR C 2 24 GLU N 2 24 GLU CA 2 24 GLU C -170.00 -70.00 -170.13 -170.13 -170.13 0.13 1 0 "[ ]"
76 . 2 24 GLU C 2 25 GLU N 2 25 GLU CA 2 25 GLU C -170.00 -70.00 -69.97 -69.97 -69.97 0.03 1 0 "[ ]"
77 . 1 2 VAL HA 1 2 VAL CA 1 2 VAL CB 1 2 VAL HB 150.00 -150.00 176.06 176.06 176.06 . . 0 "[ ]"
78 . 1 3 CYS N 1 3 CYS CA 1 3 CYS CB 1 3 CYS SG 150.00 -150.00 -149.01 -149.01 -149.01 0.99 1 0 "[ ]"
79 . 1 4 HIS N 1 4 HIS CA 1 4 HIS CB 1 4 HIS CG -90.00 -30.00 -75.98 -75.98 -75.98 . . 0 "[ ]"
80 . 1 9 SER N 1 9 SER CA 1 9 SER CB 1 9 SER OG -90.00 -30.00 -90.99 -90.99 -90.99 0.99 1 0 "[ ]"
81 . 1 11 ILE HA 1 11 ILE CA 1 11 ILE CB 1 11 ILE HB 150.00 -150.00 -170.42 -170.42 -170.42 . . 0 "[ ]"
82 . 1 12 SER N 1 12 SER CA 1 12 SER CB 1 12 SER OG 30.00 90.00 29.72 29.72 29.72 0.28 1 0 "[ ]"
83 . 1 16 CYS N 1 16 CYS CA 1 16 CYS CB 1 16 CYS SG -90.00 -30.00 -40.05 -40.05 -40.05 . . 0 "[ ]"
84 . 1 21 ASN N 1 21 ASN CA 1 21 ASN CB 1 21 ASN CG -90.00 -30.00 -28.51 -28.51 -28.51 1.49 1 0 "[ ]"
85 . 1 23 CYS N 1 23 CYS CA 1 23 CYS CB 1 23 CYS SG -90.00 -30.00 -63.31 -63.31 -63.31 . . 0 "[ ]"
86 . 1 24 TYR N 1 24 TYR CA 1 24 TYR CB 1 24 TYR CG 30.00 90.00 67.25 67.25 67.25 . . 0 "[ ]"
87 . 1 35 SER N 1 35 SER CA 1 35 SER CB 1 35 SER OG 30.00 90.00 54.82 54.82 54.82 . . 0 "[ ]"
88 . 1 39 VAL HA 1 39 VAL CA 1 39 VAL CB 1 39 VAL HB 150.00 -150.00 147.40 147.40 147.40 2.60 1 0 "[ ]"
89 . 1 40 VAL HA 1 40 VAL CA 1 40 VAL CB 1 40 VAL HB 150.00 -150.00 -163.53 -163.53 -163.53 . . 0 "[ ]"
90 . 1 42 LEU N 1 42 LEU CA 1 42 LEU CB 1 42 LEU CG 150.00 -30.00 -57.46 -57.46 -57.46 . . 0 "[ ]"
91 . 1 44 CYS N 1 44 CYS CA 1 44 CYS CB 1 44 CYS SG 150.00 -150.00 176.21 176.21 176.21 . . 0 "[ ]"
92 . 1 50 SER N 1 50 SER CA 1 50 SER CB 1 50 SER OG -90.00 -30.00 -32.95 -32.95 -32.95 . . 0 "[ ]"
93 . 1 51 LYS N 1 51 LYS CA 1 51 LYS CB 1 51 LYS CG 30.00 90.00 46.31 46.31 46.31 . . 0 "[ ]"
94 . 1 55 GLU N 1 55 GLU CA 1 55 GLU CB 1 55 GLU CG -90.00 -30.00 -29.67 -29.67 -29.67 0.33 1 0 "[ ]"
95 . 1 56 GLU N 1 56 GLU CA 1 56 GLU CB 1 56 GLU CG 150.00 -150.00 -157.09 -157.09 -157.09 . . 0 "[ ]"
96 . 1 59 CYS N 1 59 CYS CA 1 59 CYS CB 1 59 CYS SG -90.00 -30.00 -37.65 -37.65 -37.65 . . 0 "[ ]"
97 . 1 60 CYS N 1 60 CYS CA 1 60 CYS CB 1 60 CYS SG 30.00 90.00 63.47 63.47 63.47 . . 0 "[ ]"
98 . 1 63 ASP N 1 63 ASP CA 1 63 ASP CB 1 63 ASP CG -90.00 -30.00 -65.76 -65.76 -65.76 . . 0 "[ ]"
99 . 1 65 CYS N 1 65 CYS CA 1 65 CYS CB 1 65 CYS SG 30.00 90.00 58.98 58.98 58.98 . . 0 "[ ]"
100 . 1 66 ASN N 1 66 ASN CA 1 66 ASN CB 1 66 ASN CG 30.00 90.00 50.57 50.57 50.57 . . 0 "[ ]"
101 . 1 70 LYS N 1 70 LYS CA 1 70 LYS CB 1 70 LYS CG 150.00 -30.00 -105.93 -105.93 -105.93 . . 0 "[ ]"
102 . 1 71 GLN N 1 71 GLN CA 1 71 GLN CB 1 71 GLN CG 150.00 -30.00 -94.32 -94.32 -94.32 . . 0 "[ ]"
103 . 2 2 GLU N 2 2 GLU CA 2 2 GLU CB 2 2 GLU CG 150.00 -30.00 -85.74 -85.74 -85.74 . . 0 "[ ]"
104 . 2 3 ARG N 2 3 ARG CA 2 3 ARG CB 2 3 ARG CG 150.00 -30.00 -88.62 -88.62 -88.62 . . 0 "[ ]"
105 . 2 5 TRP N 2 5 TRP CA 2 5 TRP CB 2 5 TRP CG 30.00 90.00 40.50 40.50 40.50 . . 0 "[ ]"
106 . 2 7 HIS N 2 7 HIS CA 2 7 HIS CB 2 7 HIS CG 150.00 -150.00 -164.81 -164.81 -164.81 . . 0 "[ ]"
107 . 2 8 TRP N 2 8 TRP CA 2 8 TRP CB 2 8 TRP CG 150.00 -30.00 -107.95 -107.95 -107.95 . . 0 "[ ]"
108 . 2 9 VAL HA 2 9 VAL CA 2 9 VAL CB 2 9 VAL HB 150.00 -150.00 -156.12 -156.12 -156.12 . . 0 "[ ]"
109 . 2 10 TYR N 2 10 TYR CA 2 10 TYR CB 2 10 TYR CG -90.00 -30.00 -91.76 -91.76 -91.76 1.76 1 0 "[ ]"
110 . 2 16 ASP N 2 16 ASP CA 2 16 ASP CB 2 16 ASP CG -90.00 -30.00 -61.15 -61.15 -61.15 . . 0 "[ ]"
111 . 2 25 GLU N 2 25 GLU CA 2 25 GLU CB 2 25 GLU CG 30.00 90.00 63.84 63.84 63.84 . . 0 "[ ]"
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