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 | stage | program | type | subtype | subsubtype |
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482039 |
1jfn   |
5075 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1jfn
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 84
_TA_constraint_stats_list.Viol_count 187
_TA_constraint_stats_list.Viol_total 6734.99
_TA_constraint_stats_list.Viol_max 98.50
_TA_constraint_stats_list.Viol_rms 3.18
_TA_constraint_stats_list.Viol_average_all_restraints 0.36
_TA_constraint_stats_list.Viol_average_violations_only 2.40
_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 9 HIS C 1 10 ILE N 1 10 ILE CA 1 10 ILE C -160.00 -50.00 -108.76 -104.72 -107.70 . . 0 "[ . 1 .]"
2 . 1 10 ILE C 1 11 GLU N 1 11 GLU CA 1 11 GLU C -160.00 -50.00 -96.33 -157.47 -51.25 . . 0 "[ . 1 .]"
3 . 1 12 GLY C 1 13 ARG N 1 13 ARG CA 1 13 ARG C -160.00 -50.00 -109.09 -93.21 -100.85 . . 0 "[ . 1 .]"
4 . 1 13 ARG C 1 14 ALA N 1 14 ALA CA 1 14 ALA C -160.00 -50.00 -104.72 -157.75 -55.26 . . 0 "[ . 1 .]"
5 . 1 15 PRO C 1 16 THR N 1 16 THR CA 1 16 THR C -160.00 -50.00 -114.42 -124.81 -137.00 . . 0 "[ . 1 .]"
6 . 1 16 THR C 1 17 GLU N 1 17 GLU CA 1 17 GLU C -101.00 -61.00 -54.67 -60.74 -60.74 20.41 9 5 "[ . -+** *.]"
7 . 1 17 GLU C 1 18 GLN N 1 18 GLN CA 1 18 GLN C -160.00 -50.00 -95.90 -160.66 -50.13 0.66 7 0 "[ . 1 .]"
8 . 1 18 GLN C 1 19 SER N 1 19 SER CA 1 19 SER C -90.00 -30.00 -65.80 -52.28 -52.58 . . 0 "[ . 1 .]"
9 . 1 21 GLY C 1 22 VAL N 1 22 VAL CA 1 22 VAL C -160.00 -50.00 -116.50 -153.59 -50.02 . . 0 "[ . 1 .]"
10 . 1 23 GLN C 1 24 ASP N 1 24 ASP CA 1 24 ASP C -90.00 -30.00 -67.66 -33.77 -51.96 . . 0 "[ . 1 .]"
11 . 1 24 ASP C 1 25 CYS N 1 25 CYS CA 1 25 CYS C -160.00 -50.00 -160.79 -161.74 -160.20 1.74 12 0 "[ . 1 .]"
12 . 1 25 CYS C 1 26 TYR N 1 26 TYR CA 1 26 TYR C -158.00 -86.00 -152.63 -161.05 -135.24 3.05 8 0 "[ . 1 .]"
13 . 1 26 TYR C 1 27 HIS N 1 27 HIS CA 1 27 HIS C -142.00 -100.00 -114.83 -143.07 -99.68 1.07 12 0 "[ . 1 .]"
14 . 1 28 GLY C 1 29 ASP N 1 29 ASP CA 1 29 ASP C -160.00 -50.00 -133.59 -145.31 -119.46 . . 0 "[ . 1 .]"
15 . 1 30 GLY C 1 31 GLN N 1 31 GLN CA 1 31 GLN C -90.00 -30.00 -70.83 -64.89 -74.14 1.41 12 0 "[ . 1 .]"
16 . 1 35 GLY C 1 36 SER N 1 36 SER CA 1 36 SER C -160.00 -50.00 -118.43 -161.14 -68.36 1.14 13 0 "[ . 1 .]"
17 . 1 36 SER C 1 37 PHE N 1 37 PHE CA 1 37 PHE C -90.00 -30.00 -78.51 -90.49 -61.71 0.49 8 0 "[ . 1 .]"
18 . 1 37 PHE C 1 38 SER N 1 38 SER CA 1 38 SER C -172.00 -64.00 -68.23 -76.29 -62.20 1.80 8 0 "[ . 1 .]"
19 . 1 38 SER C 1 39 THR N 1 39 THR CA 1 39 THR C -149.00 -101.00 -119.31 -101.41 -109.33 1.17 8 0 "[ . 1 .]"
20 . 1 39 THR C 1 40 THR N 1 40 THR CA 1 40 THR C -160.00 -50.00 -85.84 -100.40 -78.18 . . 0 "[ . 1 .]"
21 . 1 40 THR C 1 41 VAL N 1 41 VAL CA 1 41 VAL C -90.00 -30.00 -55.71 -55.60 -55.90 . . 0 "[ . 1 .]"
22 . 1 41 VAL C 1 42 THR N 1 42 THR CA 1 42 THR C -160.00 -50.00 -73.26 -78.42 -84.63 . . 0 "[ . 1 .]"
23 . 1 43 GLY C 1 44 ARG N 1 44 ARG CA 1 44 ARG C -113.00 -71.00 -77.14 -104.38 -70.80 0.20 6 0 "[ . 1 .]"
24 . 1 44 ARG C 1 45 THR N 1 45 THR CA 1 45 THR C -160.00 -50.00 -117.35 -114.33 -118.13 . . 0 "[ . 1 .]"
25 . 1 46 CYS C 1 47 GLN N 1 47 GLN CA 1 47 GLN C -90.00 -58.00 -84.70 -91.71 -54.73 3.27 10 0 "[ . 1 .]"
26 . 1 47 GLN C 1 48 SER N 1 48 SER CA 1 48 SER C -90.00 -30.00 -45.16 -54.46 -37.87 . . 0 "[ . 1 .]"
27 . 1 49 TRP C 1 50 SER N 1 50 SER CA 1 50 SER C -77.00 -49.00 -78.86 -80.03 -77.63 3.03 13 0 "[ . 1 .]"
28 . 1 50 SER C 1 51 SER N 1 51 SER CA 1 51 SER C -160.00 -50.00 -76.77 -92.60 -92.97 . . 0 "[ . 1 .]"
29 . 1 51 SER C 1 52 MET N 1 52 MET CA 1 52 MET C -160.00 -50.00 -118.13 -89.48 -99.60 . . 0 "[ . 1 .]"
30 . 1 52 MET C 1 53 THR N 1 53 THR CA 1 53 THR C -160.00 -50.00 -93.44 -103.59 -77.01 . . 0 "[ . 1 .]"
31 . 1 54 PRO C 1 55 HIS N 1 55 HIS CA 1 55 HIS C -160.00 -50.00 -97.00 -110.06 -86.68 . . 0 "[ . 1 .]"
32 . 1 55 HIS C 1 56 TRP N 1 56 TRP CA 1 56 TRP C -103.00 -51.00 -72.03 -78.47 -90.06 0.90 11 0 "[ . 1 .]"
33 . 1 57 HIS C 1 58 GLN N 1 58 GLN CA 1 58 GLN C -160.00 -50.00 -127.51 -162.75 48.50 98.50 7 1 "[ . + 1 .]"
34 . 1 60 THR C 1 61 THR N 1 61 THR CA 1 61 THR C -81.00 -57.00 -72.97 -76.81 -81.27 0.52 3 0 "[ . 1 .]"
35 . 1 61 THR C 1 62 GLU N 1 62 GLU CA 1 62 GLU C -83.00 -57.00 -65.72 -72.84 -58.38 . . 0 "[ . 1 .]"
36 . 1 62 GLU C 1 63 TYR N 1 63 TYR CA 1 63 TYR C -160.00 -50.00 -89.66 -101.30 -66.17 . . 0 "[ . 1 .]"
37 . 1 63 TYR C 1 64 TYR N 1 64 TYR CA 1 64 TYR C -160.00 -50.00 -134.21 -153.69 -110.41 . . 0 "[ . 1 .]"
38 . 1 65 PRO C 1 66 ASN N 1 66 ASN CA 1 66 ASN C -160.00 -50.00 -117.72 -158.78 -54.52 . . 0 "[ . 1 .]"
39 . 1 69 LEU C 1 70 THR N 1 70 THR CA 1 70 THR C -160.00 -50.00 -64.99 -51.47 -67.68 3.21 15 0 "[ . 1 .]"
40 . 1 71 ARG C 1 72 ASN N 1 72 ASN CA 1 72 ASN C -160.00 -50.00 -92.03 -107.56 -82.30 . . 0 "[ . 1 .]"
41 . 1 74 CYS C 1 75 ARG N 1 75 ARG CA 1 75 ARG C -160.00 -50.00 -146.77 -160.33 -125.60 0.33 9 0 "[ . 1 .]"
42 . 1 75 ARG C 1 76 ASN N 1 76 ASN CA 1 76 ASN C -160.00 -50.00 -128.60 -157.00 -111.44 . . 0 "[ . 1 .]"
43 . 1 77 PRO C 1 78 ASP N 1 78 ASP CA 1 78 ASP C -160.00 -80.00 -124.15 -117.47 -119.32 0.14 11 0 "[ . 1 .]"
44 . 1 79 ALA C 1 80 GLU N 1 80 GLU CA 1 80 GLU C -94.00 -56.00 -82.15 -58.52 -68.36 0.48 11 0 "[ . 1 .]"
45 . 1 83 PRO C 1 84 TRP N 1 84 TRP CA 1 84 TRP C -160.00 -50.00 -142.06 -140.75 -152.32 0.84 12 0 "[ . 1 .]"
46 . 1 85 CYS C 1 86 TYR N 1 86 TYR CA 1 86 TYR C -160.00 -50.00 -62.61 -87.82 -51.36 . . 0 "[ . 1 .]"
47 . 1 86 TYR C 1 87 THR N 1 87 THR CA 1 87 THR C -160.00 -50.00 -110.76 -106.23 -108.68 . . 0 "[ . 1 .]"
48 . 1 87 THR C 1 88 MET N 1 88 MET CA 1 88 MET C -90.00 -30.00 -65.05 -75.29 -50.80 . . 0 "[ . 1 .]"
49 . 1 88 MET C 1 89 ASP N 1 89 ASP CA 1 89 ASP C -160.00 -50.00 -112.32 -123.42 -100.62 . . 0 "[ . 1 .]"
50 . 1 90 PRO C 1 91 ASN N 1 91 ASN CA 1 91 ASN C -160.00 -50.00 -91.12 -107.86 -72.49 . . 0 "[ . 1 .]"
51 . 1 91 ASN C 1 92 VAL N 1 92 VAL CA 1 92 VAL C -135.00 -77.00 -128.39 -135.32 -114.63 0.32 6 0 "[ . 1 .]"
52 . 1 92 VAL C 1 93 ARG N 1 93 ARG CA 1 93 ARG C -90.00 -30.00 -75.35 -90.06 -38.47 0.06 9 0 "[ . 1 .]"
53 . 1 93 ARG C 1 94 TRP N 1 94 TRP CA 1 94 TRP C -160.00 -50.00 -158.54 -161.74 -149.43 1.74 9 0 "[ . 1 .]"
54 . 1 95 GLU C 1 96 TYR N 1 96 TYR CA 1 96 TYR C -90.00 -30.00 -71.84 -77.16 -77.78 . . 0 "[ . 1 .]"
55 . 1 97 CYS C 1 98 ASN N 1 98 ASN CA 1 98 ASN C -160.00 -50.00 -60.66 -60.22 -65.10 0.14 15 0 "[ . 1 .]"
56 . 1 98 ASN C 1 99 LEU N 1 99 LEU CA 1 99 LEU C -154.00 -104.00 -135.58 -155.65 -103.40 1.65 12 0 "[ . 1 .]"
57 . 1 99 LEU C 1 100 THR N 1 100 THR CA 1 100 THR C -160.00 -50.00 -128.94 -122.74 -129.98 1.58 1 0 "[ . 1 .]"
58 . 1 100 THR C 1 101 GLN N 1 101 GLN CA 1 101 GLN C -160.00 -50.00 -57.69 -69.17 -47.07 2.93 9 0 "[ . 1 .]"
59 . 1 103 PRO C 1 104 VAL N 1 104 VAL CA 1 104 VAL C -160.00 -50.00 -93.68 -139.93 -50.06 . . 0 "[ . 1 .]"
60 . 1 104 VAL C 1 105 THR N 1 105 THR CA 1 105 THR C -160.00 -50.00 -98.11 -153.27 -50.02 . . 0 "[ . 1 .]"
61 . 1 106 GLU C 1 107 SER N 1 107 SER CA 1 107 SER C -160.00 -50.00 -103.31 -159.80 -63.06 . . 0 "[ . 1 .]"
62 . 1 108 SER C 1 109 VAL N 1 109 VAL CA 1 109 VAL C -160.00 -50.00 -92.42 -159.62 -49.93 0.07 15 0 "[ . 1 .]"
63 . 1 109 VAL C 1 110 LEU N 1 110 LEU CA 1 110 LEU C -160.00 -50.00 -101.99 -71.42 -78.44 . . 0 "[ . 1 .]"
64 . 1 110 LEU C 1 111 ALA N 1 111 ALA CA 1 111 ALA C -160.00 -50.00 -97.16 -85.79 -89.78 . . 0 "[ . 1 .]"
65 . 1 111 ALA C 1 112 THR N 1 112 THR CA 1 112 THR C -160.00 -50.00 -105.22 -111.08 -135.41 . . 0 "[ . 1 .]"
66 . 1 112 THR C 1 113 SER N 1 113 SER CA 1 113 SER C -90.00 -30.00 -66.27 -83.86 -48.44 . . 0 "[ . 1 .]"
67 . 1 113 SER C 1 114 THR N 1 114 THR CA 1 114 THR C -160.00 -50.00 -113.01 -155.02 -54.48 . . 0 "[ . 1 .]"
68 . 1 114 THR C 1 115 ALA N 1 115 ALA CA 1 115 ALA C -160.00 -50.00 -115.56 -107.39 -117.70 . . 0 "[ . 1 .]"
69 . 1 115 ALA C 1 116 VAL N 1 116 VAL CA 1 116 VAL C -160.00 -50.00 -97.16 -90.86 -110.26 . . 0 "[ . 1 .]"
70 . 1 116 VAL C 1 117 SER N 1 117 SER CA 1 117 SER C -118.00 -86.00 -103.17 -108.87 -114.72 . . 0 "[ . 1 .]"
71 . 1 118 GLU C 1 119 GLN N 1 119 GLN CA 1 119 GLN C -160.00 -50.00 -117.68 -116.38 -134.77 . . 0 "[ . 1 .]"
72 . 1 17 GLU N 1 17 GLU CA 1 17 GLU C 1 18 GLN N 109.00 155.00 125.71 129.38 122.26 14.87 11 3 "[ . -+ *.]"
73 . 1 22 VAL N 1 22 VAL CA 1 22 VAL C 1 23 GLN N 100.00 138.00 130.13 80.69 151.55 19.31 8 2 "[ . + 1- .]"
74 . 1 39 THR N 1 39 THR CA 1 39 THR C 1 40 THR N 124.00 154.00 132.01 123.04 152.55 0.96 2 0 "[ . 1 .]"
75 . 1 40 THR N 1 40 THR CA 1 40 THR C 1 41 VAL N 140.00 178.00 167.13 168.33 163.69 0.20 14 0 "[ . 1 .]"
76 . 1 47 GLN N 1 47 GLN CA 1 47 GLN C 1 48 SER N 118.00 158.00 137.96 148.91 146.44 . . 0 "[ . 1 .]"
77 . 1 49 TRP N 1 49 TRP CA 1 49 TRP C 1 50 SER N -44.00 -16.00 -36.77 -44.48 -27.40 0.48 13 0 "[ . 1 .]"
78 . 1 56 TRP N 1 56 TRP CA 1 56 TRP C 1 57 HIS N 112.00 146.00 138.72 145.68 145.56 0.19 7 0 "[ . 1 .]"
79 . 1 61 THR N 1 61 THR CA 1 61 THR C 1 62 GLU N -52.00 -14.00 -12.42 -14.03 -11.62 2.38 13 0 "[ . 1 .]"
80 . 1 62 GLU N 1 62 GLU CA 1 62 GLU C 1 63 TYR N -39.00 -23.00 -28.41 -32.97 -24.70 . . 0 "[ . 1 .]"
81 . 1 70 THR N 1 70 THR CA 1 70 THR C 1 71 ARG N 114.00 160.00 140.30 113.50 160.69 0.69 15 0 "[ . 1 .]"
82 . 1 99 LEU N 1 99 LEU CA 1 99 LEU C 1 100 THR N 138.00 168.00 140.59 136.35 158.69 1.65 9 0 "[ . 1 .]"
83 . 1 100 THR N 1 100 THR CA 1 100 THR C 1 101 GLN N 112.00 158.00 159.21 158.66 161.11 3.11 9 0 "[ . 1 .]"
84 . 1 117 SER N 1 117 SER CA 1 117 SER C 1 118 GLU N 114.00 150.00 131.61 141.51 139.84 . . 0 "[ . 1 .]"
stop_
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