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 |
|
|
406539 |
1xpa   |
4249 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1xpa
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 83
_TA_constraint_stats_list.Viol_count 9
_TA_constraint_stats_list.Viol_total 5.50
_TA_constraint_stats_list.Viol_max 1.49
_TA_constraint_stats_list.Viol_rms 0.23
_TA_constraint_stats_list.Viol_average_all_restraints 0.07
_TA_constraint_stats_list.Viol_average_violations_only 0.61
_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 GLU C 1 3 PHE N 1 3 PHE CA 1 3 PHE C -160.00 -80.00 -137.92 -137.92 -137.92 . . 0 "[ ]"
2 . 1 3 PHE C 1 4 ASP N 1 4 ASP CA 1 4 ASP C -160.00 -80.00 -134.60 -134.60 -134.60 . . 0 "[ ]"
3 . 1 4 ASP C 1 5 TYR N 1 5 TYR CA 1 5 TYR C -160.00 -80.00 -152.09 -152.09 -152.09 . . 0 "[ ]"
4 . 1 5 TYR C 1 6 VAL N 1 6 VAL CA 1 6 VAL C -160.00 -80.00 -79.30 -79.30 -79.30 0.70 1 0 "[ ]"
5 . 1 6 VAL C 1 7 ILE N 1 7 ILE CA 1 7 ILE C -160.00 -80.00 -92.82 -92.82 -92.82 . . 0 "[ ]"
6 . 1 7 ILE C 1 8 CYS N 1 8 CYS CA 1 8 CYS C -100.00 -20.00 -68.11 -68.11 -68.11 . . 0 "[ ]"
7 . 1 8 CYS C 1 9 GLU N 1 9 GLU CA 1 9 GLU C -100.00 -20.00 -87.70 -87.70 -87.70 . . 0 "[ ]"
8 . 1 9 GLU C 1 10 GLU N 1 10 GLU CA 1 10 GLU C -160.00 -80.00 -125.52 -125.52 -125.52 . . 0 "[ ]"
9 . 1 10 GLU C 1 11 CYS N 1 11 CYS CA 1 11 CYS C -160.00 -80.00 -101.34 -101.34 -101.34 . . 0 "[ ]"
10 . 1 12 GLY C 1 13 LYS N 1 13 LYS CA 1 13 LYS C -180.00 -20.00 -95.29 -95.29 -95.29 . . 0 "[ ]"
11 . 1 13 LYS C 1 14 GLU N 1 14 GLU CA 1 14 GLU C -160.00 -80.00 -84.85 -84.85 -84.85 . . 0 "[ ]"
12 . 1 14 GLU C 1 15 PHE N 1 15 PHE CA 1 15 PHE C -160.00 -80.00 -158.27 -158.27 -158.27 . . 0 "[ ]"
13 . 1 15 PHE C 1 16 MET N 1 16 MET CA 1 16 MET C -160.00 -80.00 -90.50 -90.50 -90.50 . . 0 "[ ]"
14 . 1 16 MET C 1 17 ASP N 1 17 ASP CA 1 17 ASP C -180.00 -20.00 -165.23 -165.23 -165.23 . . 0 "[ ]"
15 . 1 18 SER C 1 19 TYR N 1 19 TYR CA 1 19 TYR C -100.00 -20.00 -76.25 -76.25 -76.25 . . 0 "[ ]"
16 . 1 19 TYR C 1 20 LEU N 1 20 LEU CA 1 20 LEU C -100.00 -20.00 -86.65 -86.65 -86.65 . . 0 "[ ]"
17 . 1 20 LEU C 1 21 MET N 1 21 MET CA 1 21 MET C -100.00 -20.00 -80.04 -80.04 -80.04 . . 0 "[ ]"
18 . 1 21 MET C 1 22 ASN N 1 22 ASN CA 1 22 ASN C -100.00 -20.00 -74.89 -74.89 -74.89 . . 0 "[ ]"
19 . 1 23 HIS C 1 24 PHE N 1 24 PHE CA 1 24 PHE C -140.00 -100.00 -100.62 -100.62 -100.62 . . 0 "[ ]"
20 . 1 24 PHE C 1 25 ASP N 1 25 ASP CA 1 25 ASP C 25.00 85.00 63.78 63.78 63.78 . . 0 "[ ]"
21 . 1 25 ASP C 1 26 LEU N 1 26 LEU CA 1 26 LEU C -160.00 -80.00 -82.74 -82.74 -82.74 . . 0 "[ ]"
22 . 1 27 PRO C 1 28 THR N 1 28 THR CA 1 28 THR C -160.00 -80.00 -147.66 -147.66 -147.66 . . 0 "[ ]"
23 . 1 28 THR C 1 29 CYS N 1 29 CYS CA 1 29 CYS C -100.00 -20.00 -81.72 -81.72 -81.72 . . 0 "[ ]"
24 . 1 29 CYS C 1 30 ASP N 1 30 ASP CA 1 30 ASP C -100.00 -20.00 -83.58 -83.58 -83.58 . . 0 "[ ]"
25 . 1 32 CYS C 1 33 ARG N 1 33 ARG CA 1 33 ARG C -100.00 -20.00 -61.79 -61.79 -61.79 . . 0 "[ ]"
26 . 1 34 ASP C 1 35 ALA N 1 35 ALA CA 1 35 ALA C -100.00 -20.00 -58.32 -58.32 -58.32 . . 0 "[ ]"
27 . 1 36 ASP C 1 37 ASP N 1 37 ASP CA 1 37 ASP C -160.00 -80.00 -160.23 -160.23 -160.23 0.23 1 0 "[ ]"
28 . 1 37 ASP C 1 38 LYS N 1 38 LYS CA 1 38 LYS C -100.00 -20.00 -46.33 -46.33 -46.33 . . 0 "[ ]"
29 . 1 38 LYS C 1 39 HIS N 1 39 HIS CA 1 39 HIS C -160.00 -80.00 -84.44 -84.44 -84.44 . . 0 "[ ]"
30 . 1 39 HIS C 1 40 LYS N 1 40 LYS CA 1 40 LYS C -100.00 -20.00 -48.69 -48.69 -48.69 . . 0 "[ ]"
31 . 1 40 LYS C 1 41 LEU N 1 41 LEU CA 1 41 LEU C -180.00 -20.00 -41.88 -41.88 -41.88 . . 0 "[ ]"
32 . 1 41 LEU C 1 42 ILE N 1 42 ILE CA 1 42 ILE C -160.00 -80.00 -129.06 -129.06 -129.06 . . 0 "[ ]"
33 . 1 43 THR C 1 44 LYS N 1 44 LYS CA 1 44 LYS C -100.00 -20.00 -49.09 -49.09 -49.09 . . 0 "[ ]"
34 . 1 44 LYS C 1 45 THR N 1 45 THR CA 1 45 THR C -100.00 -20.00 -56.79 -56.79 -56.79 . . 0 "[ ]"
35 . 1 45 THR C 1 46 GLU N 1 46 GLU CA 1 46 GLU C -100.00 -20.00 -65.69 -65.69 -65.69 . . 0 "[ ]"
36 . 1 46 GLU C 1 47 ALA N 1 47 ALA CA 1 47 ALA C -75.00 -45.00 -75.51 -75.51 -75.51 0.51 1 0 "[ ]"
37 . 1 47 ALA C 1 48 LYS N 1 48 LYS CA 1 48 LYS C -100.00 -20.00 -82.49 -82.49 -82.49 . . 0 "[ ]"
38 . 1 48 LYS C 1 49 GLN N 1 49 GLN CA 1 49 GLN C -100.00 -20.00 -95.98 -95.98 -95.98 . . 0 "[ ]"
39 . 1 49 GLN C 1 50 GLU N 1 50 GLU CA 1 50 GLU C -100.00 -20.00 -99.77 -99.77 -99.77 . . 0 "[ ]"
40 . 1 51 TYR C 1 52 LEU N 1 52 LEU CA 1 52 LEU C 25.00 85.00 43.70 43.70 43.70 . . 0 "[ ]"
41 . 1 53 LEU C 1 54 LYS N 1 54 LYS CA 1 54 LYS C -160.00 -80.00 -123.23 -123.23 -123.23 . . 0 "[ ]"
42 . 1 56 CYS C 1 57 ASP N 1 57 ASP CA 1 57 ASP C -110.00 -50.00 -86.02 -86.02 -86.02 . . 0 "[ ]"
43 . 1 57 ASP C 1 58 LEU N 1 58 LEU CA 1 58 LEU C -160.00 -80.00 -125.18 -125.18 -125.18 . . 0 "[ ]"
44 . 1 58 LEU C 1 59 GLU N 1 59 GLU CA 1 59 GLU C -160.00 -80.00 -135.39 -135.39 -135.39 . . 0 "[ ]"
45 . 1 65 LEU C 1 66 LYS N 1 66 LYS CA 1 66 LYS C -180.00 -20.00 -28.73 -28.73 -28.73 . . 0 "[ ]"
46 . 1 66 LYS C 1 67 PHE N 1 67 PHE CA 1 67 PHE C -160.00 -80.00 -107.30 -107.30 -107.30 . . 0 "[ ]"
47 . 1 67 PHE C 1 68 ILE N 1 68 ILE CA 1 68 ILE C -160.00 -80.00 -153.15 -153.15 -153.15 . . 0 "[ ]"
48 . 1 68 ILE C 1 69 VAL N 1 69 VAL CA 1 69 VAL C -160.00 -80.00 -155.59 -155.59 -155.59 . . 0 "[ ]"
49 . 1 69 VAL C 1 70 LYS N 1 70 LYS CA 1 70 LYS C -160.00 -80.00 -157.72 -157.72 -157.72 . . 0 "[ ]"
50 . 1 70 LYS C 1 71 LYS N 1 71 LYS CA 1 71 LYS C -180.00 -20.00 -145.33 -145.33 -145.33 . . 0 "[ ]"
51 . 1 71 LYS C 1 72 ASN N 1 72 ASN CA 1 72 ASN C -180.00 -20.00 -44.59 -44.59 -44.59 . . 0 "[ ]"
52 . 1 77 GLN C 1 78 TRP N 1 78 TRP CA 1 78 TRP C -180.00 -20.00 -78.54 -78.54 -78.54 . . 0 "[ ]"
53 . 1 79 GLY C 1 80 ASP N 1 80 ASP CA 1 80 ASP C -180.00 -20.00 -158.61 -158.61 -158.61 . . 0 "[ ]"
54 . 1 80 ASP C 1 81 MET N 1 81 MET CA 1 81 MET C -160.00 -80.00 -79.52 -79.52 -79.52 0.48 1 0 "[ ]"
55 . 1 81 MET C 1 82 LYS N 1 82 LYS CA 1 82 LYS C -160.00 -80.00 -136.32 -136.32 -136.32 . . 0 "[ ]"
56 . 1 82 LYS C 1 83 LEU N 1 83 LEU CA 1 83 LEU C -160.00 -80.00 -111.04 -111.04 -111.04 . . 0 "[ ]"
57 . 1 83 LEU C 1 84 TYR N 1 84 TYR CA 1 84 TYR C -160.00 -80.00 -154.80 -154.80 -154.80 . . 0 "[ ]"
58 . 1 84 TYR C 1 85 LEU N 1 85 LEU CA 1 85 LEU C -100.00 -20.00 -46.18 -46.18 -46.18 . . 0 "[ ]"
59 . 1 88 GLN C 1 89 ILE N 1 89 ILE CA 1 89 ILE C -100.00 -20.00 -65.56 -65.56 -65.56 . . 0 "[ ]"
60 . 1 89 ILE C 1 90 VAL N 1 90 VAL CA 1 90 VAL C -75.00 -45.00 -75.27 -75.27 -75.27 0.27 1 0 "[ ]"
61 . 1 90 VAL C 1 91 LYS N 1 91 LYS CA 1 91 LYS C -75.00 -45.00 -66.51 -66.51 -66.51 . . 0 "[ ]"
62 . 1 91 LYS C 1 92 ARG N 1 92 ARG CA 1 92 ARG C -75.00 -45.00 -62.24 -62.24 -62.24 . . 0 "[ ]"
63 . 1 92 ARG C 1 93 SER N 1 93 SER CA 1 93 SER C -75.00 -45.00 -64.61 -64.61 -64.61 . . 0 "[ ]"
64 . 1 93 SER C 1 94 LEU N 1 94 LEU CA 1 94 LEU C -75.00 -45.00 -57.71 -57.71 -57.71 . . 0 "[ ]"
65 . 1 94 LEU C 1 95 GLU N 1 95 GLU CA 1 95 GLU C -100.00 -20.00 -77.48 -77.48 -77.48 . . 0 "[ ]"
66 . 1 95 GLU C 1 96 VAL N 1 96 VAL CA 1 96 VAL C -75.00 -45.00 -75.80 -75.80 -75.80 0.80 1 0 "[ ]"
67 . 1 96 VAL C 1 97 TRP N 1 97 TRP CA 1 97 TRP C -100.00 -20.00 -95.39 -95.39 -95.39 . . 0 "[ ]"
68 . 1 98 GLY C 1 99 SER N 1 99 SER CA 1 99 SER C -180.00 -20.00 179.38 179.38 179.38 0.62 1 0 "[ ]"
69 . 1 99 SER C 1 100 GLN N 1 100 GLN CA 1 100 GLN C -100.00 -20.00 -83.23 -83.23 -83.23 . . 0 "[ ]"
70 . 1 100 GLN C 1 101 GLU N 1 101 GLU CA 1 101 GLU C -75.00 -45.00 -49.25 -49.25 -49.25 . . 0 "[ ]"
71 . 1 101 GLU C 1 102 ALA N 1 102 ALA CA 1 102 ALA C -75.00 -45.00 -64.26 -64.26 -64.26 . . 0 "[ ]"
72 . 1 102 ALA C 1 103 LEU N 1 103 LEU CA 1 103 LEU C -75.00 -45.00 -49.63 -49.63 -49.63 . . 0 "[ ]"
73 . 1 103 LEU C 1 104 GLU N 1 104 GLU CA 1 104 GLU C -75.00 -45.00 -65.72 -65.72 -65.72 . . 0 "[ ]"
74 . 1 104 GLU C 1 105 GLU N 1 105 GLU CA 1 105 GLU C -100.00 -20.00 -54.12 -54.12 -54.12 . . 0 "[ ]"
75 . 1 105 GLU C 1 106 ALA N 1 106 ALA CA 1 106 ALA C -100.00 -20.00 -68.90 -68.90 -68.90 . . 0 "[ ]"
76 . 1 106 ALA C 1 107 LYS N 1 107 LYS CA 1 107 LYS C -100.00 -20.00 -47.30 -47.30 -47.30 . . 0 "[ ]"
77 . 1 107 LYS C 1 108 GLU N 1 108 GLU CA 1 108 GLU C -100.00 -20.00 -73.01 -73.01 -73.01 . . 0 "[ ]"
78 . 1 108 GLU C 1 109 VAL N 1 109 VAL CA 1 109 VAL C -100.00 -20.00 -57.42 -57.42 -57.42 . . 0 "[ ]"
79 . 1 109 VAL C 1 110 ARG N 1 110 ARG CA 1 110 ARG C -100.00 -20.00 -91.33 -91.33 -91.33 . . 0 "[ ]"
80 . 1 110 ARG C 1 111 GLN N 1 111 GLN CA 1 111 GLN C -100.00 -20.00 -91.13 -91.13 -91.13 . . 0 "[ ]"
81 . 1 111 GLN C 1 112 GLU N 1 112 GLU CA 1 112 GLU C -100.00 -20.00 -101.49 -101.49 -101.49 1.49 1 0 "[ ]"
82 . 1 39 HIS N 1 39 HIS CA 1 39 HIS CB 1 39 HIS CG -91.00 -49.00 -91.41 -91.41 -91.41 0.41 1 0 "[ ]"
83 . 1 19 TYR N 1 19 TYR CA 1 19 TYR CB 1 19 TYR CG 166.00 -146.00 174.54 174.54 174.54 . . 0 "[ ]"
stop_
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