NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
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481296 |
1bjx   |
4156 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1bjx
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 81
_TA_constraint_stats_list.Viol_count 224
_TA_constraint_stats_list.Viol_total 74325.02
_TA_constraint_stats_list.Viol_max 149.45
_TA_constraint_stats_list.Viol_rms 14.61
_TA_constraint_stats_list.Viol_average_all_restraints 1.59
_TA_constraint_stats_list.Viol_average_violations_only 13.83
_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 8 GLY C 1 9 ALA N 1 9 ALA CA 1 9 ALA C -90.00 -30.00 -53.72 -54.63 -55.57 . . 0 "[ . 1 . 2 ]"
2 . 1 9 ALA C 1 10 ALA N 1 10 ALA CA 1 10 ALA C -90.00 -30.00 -87.10 -86.08 -87.11 0.43 18 0 "[ . 1 . 2 ]"
3 . 1 11 ALA C 1 12 GLU N 1 12 GLU CA 1 12 GLU C -90.00 -30.00 -85.57 -90.31 -73.77 0.31 17 0 "[ . 1 . 2 ]"
4 . 1 12 GLU C 1 13 SER N 1 13 SER CA 1 13 SER C -90.00 -30.00 -63.14 -66.71 -69.89 . . 0 "[ . 1 . 2 ]"
5 . 1 13 SER C 1 14 LEU N 1 14 LEU CA 1 14 LEU C -90.00 -30.00 -65.84 -59.91 -60.71 . . 0 "[ . 1 . 2 ]"
6 . 1 14 LEU C 1 15 VAL N 1 15 VAL CA 1 15 VAL C -90.00 -30.00 -55.52 -65.46 -49.34 . . 0 "[ . 1 . 2 ]"
7 . 1 15 VAL C 1 16 GLU N 1 16 GLU CA 1 16 GLU C -90.00 -30.00 -79.82 -78.84 -80.22 . . 0 "[ . 1 . 2 ]"
8 . 1 16 GLU C 1 17 SER N 1 17 SER CA 1 17 SER C -90.00 -30.00 -66.48 -90.29 -52.00 0.29 9 0 "[ . 1 . 2 ]"
9 . 1 17 SER C 1 18 SER N 1 18 SER CA 1 18 SER C -150.00 -90.00 -137.63 -150.14 -111.84 0.14 15 0 "[ . 1 . 2 ]"
10 . 1 18 SER C 1 19 GLU N 1 19 GLU CA 1 19 GLU C -90.00 -30.00 -68.23 -77.01 -57.44 . . 0 "[ . 1 . 2 ]"
11 . 1 19 GLU C 1 20 VAL N 1 20 VAL CA 1 20 VAL C -150.00 -90.00 -124.40 -138.43 -112.97 . . 0 "[ . 1 . 2 ]"
12 . 1 21 ALA C 1 22 VAL N 1 22 VAL CA 1 22 VAL C -150.00 -90.00 -119.51 -130.90 -97.91 . . 0 "[ . 1 . 2 ]"
13 . 1 22 VAL C 1 23 ILE N 1 23 ILE CA 1 23 ILE C -150.00 -90.00 -135.86 -139.98 -141.43 . . 0 "[ . 1 . 2 ]"
14 . 1 24 GLY C 1 25 PHE N 1 25 PHE CA 1 25 PHE C -150.00 -90.00 -105.90 -114.07 -126.72 . . 0 "[ . 1 . 2 ]"
15 . 1 26 PHE C 1 27 LYS N 1 27 LYS CA 1 27 LYS C -90.00 -30.00 -87.18 -91.48 -75.30 1.48 15 0 "[ . 1 . 2 ]"
16 . 1 27 LYS C 1 28 ASP N 1 28 ASP CA 1 28 ASP C -150.00 -90.00 -124.74 -123.19 -126.24 0.50 4 0 "[ . 1 . 2 ]"
17 . 1 31 SER C 1 32 ASP N 1 32 ASP CA 1 32 ASP C -90.00 -30.00 -89.44 -91.04 -81.35 1.04 19 0 "[ . 1 . 2 ]"
18 . 1 32 ASP C 1 33 SER N 1 33 SER CA 1 33 SER C -90.00 -30.00 -62.09 -52.35 -52.74 . . 0 "[ . 1 . 2 ]"
19 . 1 33 SER C 1 34 ALA N 1 34 ALA CA 1 34 ALA C -90.00 -30.00 -81.51 -81.36 -82.29 . . 0 "[ . 1 . 2 ]"
20 . 1 34 ALA C 1 35 LYS N 1 35 LYS CA 1 35 LYS C -90.00 -30.00 -57.09 -69.18 -49.89 . . 0 "[ . 1 . 2 ]"
21 . 1 36 GLN C 1 37 PHE N 1 37 PHE CA 1 37 PHE C -90.00 -30.00 -52.22 -50.96 -51.44 . . 0 "[ . 1 . 2 ]"
22 . 1 37 PHE C 1 38 LEU N 1 38 LEU CA 1 38 LEU C -90.00 -30.00 -51.95 -52.01 -52.40 . . 0 "[ . 1 . 2 ]"
23 . 1 39 GLN C 1 40 ALA N 1 40 ALA CA 1 40 ALA C -90.00 -30.00 -66.38 -60.58 -63.52 . . 0 "[ . 1 . 2 ]"
24 . 1 40 ALA C 1 41 ALA N 1 41 ALA CA 1 41 ALA C -90.00 -30.00 -64.56 -69.95 -72.95 . . 0 "[ . 1 . 2 ]"
25 . 1 43 ALA C 1 44 ILE N 1 44 ILE CA 1 44 ILE C -150.00 -90.00 -95.00 -98.38 -99.72 0.33 5 0 "[ . 1 . 2 ]"
26 . 1 46 ASP C 1 47 ILE N 1 47 ILE CA 1 47 ILE C -150.00 -90.00 -114.03 -136.43 -88.25 1.75 14 0 "[ . 1 . 2 ]"
27 . 1 49 PHE C 1 50 GLY N 1 50 GLY CA 1 50 GLY C -150.00 -90.00 -127.47 -150.11 -106.85 0.11 19 0 "[ . 1 . 2 ]"
28 . 1 50 GLY C 1 51 ILE N 1 51 ILE CA 1 51 ILE C -150.00 -90.00 -147.24 -150.84 -130.85 0.84 2 0 "[ . 1 . 2 ]"
29 . 1 57 VAL C 1 58 PHE N 1 58 PHE CA 1 58 PHE C -90.00 -30.00 -78.31 -86.64 -68.57 . . 0 "[ . 1 . 2 ]"
30 . 1 58 PHE C 1 59 SER N 1 59 SER CA 1 59 SER C -90.00 -30.00 -62.88 -72.89 -51.36 . . 0 "[ . 1 . 2 ]"
31 . 1 59 SER C 1 60 LYS N 1 60 LYS CA 1 60 LYS C -90.00 -30.00 -70.91 -90.03 -48.44 0.03 23 0 "[ . 1 . 2 ]"
32 . 1 60 LYS C 1 61 TYR N 1 61 TYR CA 1 61 TYR C -150.00 -90.00 -91.08 -89.90 -89.98 0.65 15 0 "[ . 1 . 2 ]"
33 . 1 62 GLN C 1 63 LEU N 1 63 LEU CA 1 63 LEU C -150.00 -90.00 -106.34 -102.82 -105.64 0.39 18 0 "[ . 1 . 2 ]"
34 . 1 65 LYS C 1 66 ASP N 1 66 ASP CA 1 66 ASP C -90.00 -30.00 -69.46 -64.10 -68.89 0.57 24 0 "[ . 1 . 2 ]"
35 . 1 67 GLY C 1 68 VAL N 1 68 VAL CA 1 68 VAL C -150.00 -90.00 -118.43 -109.46 -113.68 . . 0 "[ . 1 . 2 ]"
36 . 1 68 VAL C 1 69 VAL N 1 69 VAL CA 1 69 VAL C -150.00 -90.00 -118.72 -121.39 -123.09 . . 0 "[ . 1 . 2 ]"
37 . 1 69 VAL C 1 70 LEU N 1 70 LEU CA 1 70 LEU C -150.00 -90.00 -109.01 -108.27 -108.91 . . 0 "[ . 1 . 2 ]"
38 . 1 70 LEU C 1 71 PHE N 1 71 PHE CA 1 71 PHE C -150.00 -90.00 -120.16 -125.03 -128.53 . . 0 "[ . 1 . 2 ]"
39 . 1 73 LYS C 1 74 PHE N 1 74 PHE CA 1 74 PHE C -90.00 -30.00 -91.00 -91.77 -90.45 1.77 13 0 "[ . 1 . 2 ]"
40 . 1 77 GLY C 1 78 ARG N 1 78 ARG CA 1 78 ARG C -150.00 -90.00 -131.93 -147.40 -108.70 . . 0 "[ . 1 . 2 ]"
41 . 1 78 ARG C 1 79 ASN N 1 79 ASN CA 1 79 ASN C -150.00 -90.00 -137.16 -147.63 -125.15 . . 0 "[ . 1 . 2 ]"
42 . 1 80 ASN C 1 81 PHE N 1 81 PHE CA 1 81 PHE C -90.00 -30.00 -57.81 -88.96 -46.21 . . 0 "[ . 1 . 2 ]"
43 . 1 81 PHE C 1 82 GLU N 1 82 GLU CA 1 82 GLU C -150.00 -90.00 -126.06 -150.29 -113.30 0.29 16 0 "[ . 1 . 2 ]"
44 . 1 85 VAL C 1 86 THR N 1 86 THR CA 1 86 THR C -150.00 -90.00 -142.17 -148.00 -149.18 0.33 4 0 "[ . 1 . 2 ]"
45 . 1 86 THR C 1 87 LYS N 1 87 LYS CA 1 87 LYS C -90.00 -30.00 -49.28 -52.62 -46.78 . . 0 "[ . 1 . 2 ]"
46 . 1 87 LYS C 1 88 GLU N 1 88 GLU CA 1 88 GLU C -90.00 -30.00 -58.95 -55.10 -55.78 . . 0 "[ . 1 . 2 ]"
47 . 1 91 LEU C 1 92 ASP N 1 92 ASP CA 1 92 ASP C -90.00 -30.00 -79.05 -59.01 -67.83 . . 0 "[ . 1 . 2 ]"
48 . 1 92 ASP C 1 93 PHE N 1 93 PHE CA 1 93 PHE C -90.00 -30.00 -55.86 -65.09 -47.94 . . 0 "[ . 1 . 2 ]"
49 . 1 93 PHE C 1 94 ILE N 1 94 ILE CA 1 94 ILE C -90.00 -30.00 -51.70 -58.09 -46.37 . . 0 "[ . 1 . 2 ]"
50 . 1 94 ILE C 1 95 LYS N 1 95 LYS CA 1 95 LYS C -90.00 -30.00 -53.95 -50.79 -50.86 . . 0 "[ . 1 . 2 ]"
51 . 1 96 HIS C 1 97 ASN N 1 97 ASN CA 1 97 ASN C -150.00 -90.00 -94.96 -105.80 -88.48 1.52 7 0 "[ . 1 . 2 ]"
52 . 1 101 LEU C 1 102 VAL N 1 102 VAL CA 1 102 VAL C -150.00 -90.00 -110.36 -111.90 -119.09 0.61 11 0 "[ . 1 . 2 ]"
53 . 1 5 LEU N 1 5 LEU CA 1 5 LEU CB 1 5 LEU CG -90.00 -30.00 -56.08 -55.97 -56.43 . . 0 "[ . 1 . 2 ]"
54 . 1 7 ASP N 1 7 ASP CA 1 7 ASP CB 1 7 ASP CG 30.00 90.00 32.33 -151.72 39.10 127.29 12 6 "[ * . - 1 +*** 2 ]"
55 . 1 14 LEU N 1 14 LEU CA 1 14 LEU CB 1 14 LEU CG 150.00 -150.00 -164.21 -178.04 -153.32 . . 0 "[ . 1 . 2 ]"
56 . 1 18 SER N 1 18 SER CA 1 18 SER CB 1 18 SER OG 30.00 90.00 53.18 29.59 80.39 0.41 24 0 "[ . 1 . 2 ]"
57 . 1 25 PHE N 1 25 PHE CA 1 25 PHE CB 1 25 PHE CG -90.00 -30.00 -68.33 -80.78 -53.70 . . 0 "[ . 1 . 2 ]"
58 . 1 26 PHE N 1 26 PHE CA 1 26 PHE CB 1 26 PHE CG -90.00 -30.00 -87.03 -87.18 -87.69 1.05 15 0 "[ . 1 . 2 ]"
59 . 1 27 LYS N 1 27 LYS CA 1 27 LYS CB 1 27 LYS CG 30.00 90.00 56.93 50.16 69.14 . . 0 "[ . 1 . 2 ]"
60 . 1 30 GLU N 1 30 GLU CA 1 30 GLU CB 1 30 GLU CG -90.00 -30.00 -85.10 -91.93 -66.14 1.93 16 0 "[ . 1 . 2 ]"
61 . 1 31 SER N 1 31 SER CA 1 31 SER CB 1 31 SER OG 30.00 90.00 70.34 74.79 70.96 . . 0 "[ . 1 . 2 ]"
62 . 1 35 LYS N 1 35 LYS CA 1 35 LYS CB 1 35 LYS CG -90.00 -30.00 -74.56 -91.25 -55.82 1.25 23 0 "[ . 1 . 2 ]"
63 . 1 36 GLN N 1 36 GLN CA 1 36 GLN CB 1 36 GLN CG -90.00 -30.00 -67.73 -79.16 -59.46 . . 0 "[ . 1 . 2 ]"
64 . 1 37 PHE N 1 37 PHE CA 1 37 PHE CB 1 37 PHE CG 150.00 -150.00 -150.22 -154.66 -148.97 1.03 14 0 "[ . 1 . 2 ]"
65 . 1 38 LEU N 1 38 LEU CA 1 38 LEU CB 1 38 LEU CG -90.00 -30.00 -79.75 -84.30 -85.10 . . 0 "[ . 1 . 2 ]"
66 . 1 39 GLN N 1 39 GLN CA 1 39 GLN CB 1 39 GLN CG -90.00 -30.00 -70.79 -75.51 -80.36 . . 0 "[ . 1 . 2 ]"
67 . 1 42 GLU N 1 42 GLU CA 1 42 GLU CB 1 42 GLU CG -90.00 -30.00 -86.77 -91.05 -75.57 1.05 5 0 "[ . 1 . 2 ]"
68 . 1 46 ASP N 1 46 ASP CA 1 46 ASP CB 1 46 ASP CG 30.00 90.00 -146.29 -124.92 74.56 149.45 19 13 "[ * .****1 ** *-**+2 * ]"
69 . 1 61 TYR N 1 61 TYR CA 1 61 TYR CB 1 61 TYR CG -90.00 -30.00 -69.36 -74.61 -60.09 . . 0 "[ . 1 . 2 ]"
70 . 1 63 LEU N 1 63 LEU CA 1 63 LEU CB 1 63 LEU CG -90.00 -30.00 -63.79 -92.18 -42.25 2.18 20 0 "[ . 1 . 2 ]"
71 . 1 71 PHE N 1 71 PHE CA 1 71 PHE CB 1 71 PHE CG -90.00 -30.00 -77.53 -76.77 -77.87 . . 0 "[ . 1 . 2 ]"
72 . 1 72 LYS N 1 72 LYS CA 1 72 LYS CB 1 72 LYS CG 30.00 90.00 56.24 52.26 60.43 . . 0 "[ . 1 . 2 ]"
73 . 1 73 LYS N 1 73 LYS CA 1 73 LYS CB 1 73 LYS CG -90.00 -30.00 -87.57 -91.38 -91.46 1.84 8 0 "[ . 1 . 2 ]"
74 . 1 74 PHE N 1 74 PHE CA 1 74 PHE CB 1 74 PHE CG 30.00 90.00 42.32 33.41 47.21 . . 0 "[ . 1 . 2 ]"
75 . 1 75 ASP N 1 75 ASP CA 1 75 ASP CB 1 75 ASP CG -90.00 -30.00 -51.89 -58.72 126.62 144.35 23 2 "[ - 1 . 2 + ]"
76 . 1 79 ASN N 1 79 ASN CA 1 79 ASN CB 1 79 ASN CG -90.00 -30.00 -46.16 -52.81 -40.91 . . 0 "[ . 1 . 2 ]"
77 . 1 82 GLU N 1 82 GLU CA 1 82 GLU CB 1 82 GLU CG -90.00 -30.00 -78.86 -90.73 -53.59 0.73 9 0 "[ . 1 . 2 ]"
78 . 1 91 LEU N 1 91 LEU CA 1 91 LEU CB 1 91 LEU CG -90.00 -30.00 -78.16 -89.33 -60.93 . . 0 "[ . 1 . 2 ]"
79 . 1 97 ASN N 1 97 ASN CA 1 97 ASN CB 1 97 ASN CG -90.00 -30.00 -67.86 -71.03 -75.75 . . 0 "[ . 1 . 2 ]"
80 . 1 99 LEU N 1 99 LEU CA 1 99 LEU CB 1 99 LEU CG -90.00 -30.00 -76.83 -90.43 -52.36 0.43 14 0 "[ . 1 . 2 ]"
81 . 1 101 LEU N 1 101 LEU CA 1 101 LEU CB 1 101 LEU CG -90.00 -30.00 -70.04 -84.55 -86.68 0.71 15 0 "[ . 1 . 2 ]"
stop_
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