NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
412517 |
2bbm   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2bbm
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 113
_TA_constraint_stats_list.Viol_count 2
_TA_constraint_stats_list.Viol_total 1.61
_TA_constraint_stats_list.Viol_max 1.39
_TA_constraint_stats_list.Viol_rms 0.13
_TA_constraint_stats_list.Viol_average_all_restraints 0.01
_TA_constraint_stats_list.Viol_average_violations_only 0.81
_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 6 GLU C 1 7 GLU N 1 7 GLU CA 1 7 GLU C -120.00 0.00 -72.85 -72.85 -72.85 . . 0 "[ ]"
2 . 1 7 GLU C 1 8 GLN N 1 8 GLN CA 1 8 GLN C -110.00 -10.00 -62.81 -62.81 -62.81 . . 0 "[ ]"
3 . 1 8 GLN C 1 9 ILE N 1 9 ILE CA 1 9 ILE C -110.00 -10.00 -48.94 -48.94 -48.94 . . 0 "[ ]"
4 . 1 9 ILE C 1 10 ALA N 1 10 ALA CA 1 10 ALA C -110.00 -10.00 -63.00 -63.00 -63.00 . . 0 "[ ]"
5 . 1 10 ALA C 1 11 GLU N 1 11 GLU CA 1 11 GLU C -110.00 -10.00 -65.14 -65.14 -65.14 . . 0 "[ ]"
6 . 1 11 GLU C 1 12 PHE N 1 12 PHE CA 1 12 PHE C -110.00 -10.00 -52.62 -52.62 -52.62 . . 0 "[ ]"
7 . 1 12 PHE C 1 13 LYS N 1 13 LYS CA 1 13 LYS C -110.00 -10.00 -43.15 -43.15 -43.15 . . 0 "[ ]"
8 . 1 13 LYS C 1 14 GLU N 1 14 GLU CA 1 14 GLU C -110.00 -10.00 -54.43 -54.43 -54.43 . . 0 "[ ]"
9 . 1 14 GLU C 1 15 ALA N 1 15 ALA CA 1 15 ALA C -110.00 -10.00 -63.27 -63.27 -63.27 . . 0 "[ ]"
10 . 1 15 ALA C 1 16 PHE N 1 16 PHE CA 1 16 PHE C -110.00 -10.00 -72.49 -72.49 -72.49 . . 0 "[ ]"
11 . 1 16 PHE C 1 17 SER N 1 17 SER CA 1 17 SER C -110.00 -10.00 -72.64 -72.64 -72.64 . . 0 "[ ]"
12 . 1 20 ASP C 1 21 LYS N 1 21 LYS CA 1 21 LYS C -110.00 -10.00 -88.31 -88.31 -88.31 . . 0 "[ ]"
13 . 1 21 LYS C 1 22 ASP N 1 22 ASP CA 1 22 ASP C -170.00 -70.00 -77.45 -77.45 -77.45 . . 0 "[ ]"
14 . 1 25 GLY C 1 26 THR N 1 26 THR CA 1 26 THR C -170.00 -70.00 -154.93 -154.93 -154.93 . . 0 "[ ]"
15 . 1 26 THR C 1 27 ILE N 1 27 ILE CA 1 27 ILE C -170.00 -70.00 -76.32 -76.32 -76.32 . . 0 "[ ]"
16 . 1 27 ILE C 1 28 THR N 1 28 THR CA 1 28 THR C -170.00 -70.00 -126.98 -126.98 -126.98 . . 0 "[ ]"
17 . 1 28 THR C 1 29 THR N 1 29 THR CA 1 29 THR C -110.00 -10.00 -55.51 -55.51 -55.51 . . 0 "[ ]"
18 . 1 30 LYS C 1 31 GLU N 1 31 GLU CA 1 31 GLU C -110.00 -10.00 -64.52 -64.52 -64.52 . . 0 "[ ]"
19 . 1 31 GLU C 1 32 LEU N 1 32 LEU CA 1 32 LEU C -110.00 -10.00 -72.54 -72.54 -72.54 . . 0 "[ ]"
20 . 1 33 GLY C 1 34 THR N 1 34 THR CA 1 34 THR C -110.00 -10.00 -44.05 -44.05 -44.05 . . 0 "[ ]"
21 . 1 34 THR C 1 35 VAL N 1 35 VAL CA 1 35 VAL C -110.00 -10.00 -60.38 -60.38 -60.38 . . 0 "[ ]"
22 . 1 35 VAL C 1 36 MET N 1 36 MET CA 1 36 MET C -110.00 -10.00 -42.47 -42.47 -42.47 . . 0 "[ ]"
23 . 1 36 MET C 1 37 ARG N 1 37 ARG CA 1 37 ARG C -110.00 -10.00 -65.82 -65.82 -65.82 . . 0 "[ ]"
24 . 1 37 ARG C 1 38 SER N 1 38 SER CA 1 38 SER C -110.00 -10.00 -79.76 -79.76 -79.76 . . 0 "[ ]"
25 . 1 38 SER C 1 39 LEU N 1 39 LEU CA 1 39 LEU C -180.00 -60.00 -132.70 -132.70 -132.70 . . 0 "[ ]"
26 . 1 44 THR C 1 45 GLU N 1 45 GLU CA 1 45 GLU C -140.00 20.00 -95.97 -95.97 -95.97 . . 0 "[ ]"
27 . 1 45 GLU C 1 46 ALA N 1 46 ALA CA 1 46 ALA C -120.00 0.00 -49.53 -49.53 -49.53 . . 0 "[ ]"
28 . 1 46 ALA C 1 47 GLU N 1 47 GLU CA 1 47 GLU C -110.00 -10.00 -64.40 -64.40 -64.40 . . 0 "[ ]"
29 . 1 47 GLU C 1 48 LEU N 1 48 LEU CA 1 48 LEU C -110.00 -10.00 -64.53 -64.53 -64.53 . . 0 "[ ]"
30 . 1 48 LEU C 1 49 GLN N 1 49 GLN CA 1 49 GLN C -110.00 -10.00 -63.19 -63.19 -63.19 . . 0 "[ ]"
31 . 1 49 GLN C 1 50 ASP N 1 50 ASP CA 1 50 ASP C -110.00 -10.00 -66.81 -66.81 -66.81 . . 0 "[ ]"
32 . 1 50 ASP C 1 51 MET N 1 51 MET CA 1 51 MET C -110.00 -10.00 -68.04 -68.04 -68.04 . . 0 "[ ]"
33 . 1 52 ILE C 1 53 ASN N 1 53 ASN CA 1 53 ASN C -110.00 -10.00 -75.45 -75.45 -75.45 . . 0 "[ ]"
34 . 1 53 ASN C 1 54 GLU N 1 54 GLU CA 1 54 GLU C -110.00 -10.00 -65.91 -65.91 -65.91 . . 0 "[ ]"
35 . 1 54 GLU C 1 55 VAL N 1 55 VAL CA 1 55 VAL C -180.00 -60.00 -126.52 -126.52 -126.52 . . 0 "[ ]"
36 . 1 55 VAL C 1 56 ASP N 1 56 ASP CA 1 56 ASP C -110.00 -10.00 -58.85 -58.85 -58.85 . . 0 "[ ]"
37 . 1 56 ASP C 1 57 ALA N 1 57 ALA CA 1 57 ALA C -110.00 -10.00 -67.38 -67.38 -67.38 . . 0 "[ ]"
38 . 1 57 ALA C 1 58 ASP N 1 58 ASP CA 1 58 ASP C -180.00 -60.00 -59.78 -59.78 -59.78 0.22 1 0 "[ ]"
39 . 1 59 GLY C 1 60 ASN N 1 60 ASN CA 1 60 ASN C -110.00 -10.00 -54.50 -54.50 -54.50 . . 0 "[ ]"
40 . 1 61 GLY C 1 62 THR N 1 62 THR CA 1 62 THR C -170.00 -70.00 -138.37 -138.37 -138.37 . . 0 "[ ]"
41 . 1 62 THR C 1 63 ILE N 1 63 ILE CA 1 63 ILE C -170.00 -70.00 -126.54 -126.54 -126.54 . . 0 "[ ]"
42 . 1 63 ILE C 1 64 ASP N 1 64 ASP CA 1 64 ASP C -170.00 -70.00 -111.83 -111.83 -111.83 . . 0 "[ ]"
43 . 1 64 ASP C 1 65 PHE N 1 65 PHE CA 1 65 PHE C -110.00 -10.00 -72.88 -72.88 -72.88 . . 0 "[ ]"
44 . 1 67 GLU C 1 68 PHE N 1 68 PHE CA 1 68 PHE C -110.00 -10.00 -62.55 -62.55 -62.55 . . 0 "[ ]"
45 . 1 68 PHE C 1 69 LEU N 1 69 LEU CA 1 69 LEU C -110.00 -10.00 -46.05 -46.05 -46.05 . . 0 "[ ]"
46 . 1 69 LEU C 1 70 THR N 1 70 THR CA 1 70 THR C -110.00 -10.00 -61.36 -61.36 -61.36 . . 0 "[ ]"
47 . 1 70 THR C 1 71 MET N 1 71 MET CA 1 71 MET C -110.00 -10.00 -55.64 -55.64 -55.64 . . 0 "[ ]"
48 . 1 71 MET C 1 72 MET N 1 72 MET CA 1 72 MET C -110.00 -10.00 -95.42 -95.42 -95.42 . . 0 "[ ]"
49 . 1 72 MET C 1 73 ALA N 1 73 ALA CA 1 73 ALA C -120.00 0.00 -63.30 -63.30 -63.30 . . 0 "[ ]"
50 . 1 73 ALA C 1 74 ARG N 1 74 ARG CA 1 74 ARG C 175.00 -25.00 -71.18 -71.18 -71.18 . . 0 "[ ]"
51 . 1 82 GLU C 1 83 GLU N 1 83 GLU CA 1 83 GLU C -140.00 20.00 -45.86 -45.86 -45.86 . . 0 "[ ]"
52 . 1 83 GLU C 1 84 GLU N 1 84 GLU CA 1 84 GLU C -95.00 -35.00 -68.27 -68.27 -68.27 . . 0 "[ ]"
53 . 1 84 GLU C 1 85 ILE N 1 85 ILE CA 1 85 ILE C -95.00 -35.00 -51.17 -51.17 -51.17 . . 0 "[ ]"
54 . 1 85 ILE C 1 86 ARG N 1 86 ARG CA 1 86 ARG C -90.00 -30.00 -50.91 -50.91 -50.91 . . 0 "[ ]"
55 . 1 86 ARG C 1 87 GLU N 1 87 GLU CA 1 87 GLU C -180.00 -20.00 -49.37 -49.37 -49.37 . . 0 "[ ]"
56 . 1 87 GLU C 1 88 ALA N 1 88 ALA CA 1 88 ALA C -75.00 -5.00 -49.62 -49.62 -49.62 . . 0 "[ ]"
57 . 1 88 ALA C 1 89 PHE N 1 89 PHE CA 1 89 PHE C -110.00 -10.00 -57.54 -57.54 -57.54 . . 0 "[ ]"
58 . 1 89 PHE C 1 90 ARG N 1 90 ARG CA 1 90 ARG C -130.00 -30.00 -40.47 -40.47 -40.47 . . 0 "[ ]"
59 . 1 90 ARG C 1 91 VAL N 1 91 VAL CA 1 91 VAL C -125.00 -25.00 -57.90 -57.90 -57.90 . . 0 "[ ]"
60 . 1 91 VAL C 1 92 PHE N 1 92 PHE CA 1 92 PHE C 170.00 -10.00 -57.93 -57.93 -57.93 . . 0 "[ ]"
61 . 1 93 ASP C 1 94 LYS N 1 94 LYS CA 1 94 LYS C -110.00 -10.00 -57.85 -57.85 -57.85 . . 0 "[ ]"
62 . 1 94 LYS C 1 95 ASP N 1 95 ASP CA 1 95 ASP C -150.00 -50.00 -48.61 -48.61 -48.61 1.39 1 0 "[ ]"
63 . 1 96 GLY C 1 97 ASN N 1 97 ASN CA 1 97 ASN C -170.00 -70.00 -93.34 -93.34 -93.34 . . 0 "[ ]"
64 . 1 98 GLY C 1 99 PHE N 1 99 PHE CA 1 99 PHE C 160.00 -40.00 -103.07 -103.07 -103.07 . . 0 "[ ]"
65 . 1 99 PHE C 1 100 ILE N 1 100 ILE CA 1 100 ILE C -170.00 -70.00 -97.29 -97.29 -97.29 . . 0 "[ ]"
66 . 1 101 SER C 1 102 ALA N 1 102 ALA CA 1 102 ALA C -110.00 -10.00 -61.46 -61.46 -61.46 . . 0 "[ ]"
67 . 1 102 ALA C 1 103 ALA N 1 103 ALA CA 1 103 ALA C -110.00 -10.00 -67.21 -67.21 -67.21 . . 0 "[ ]"
68 . 1 103 ALA C 1 104 GLU N 1 104 GLU CA 1 104 GLU C -110.00 -10.00 -42.84 -42.84 -42.84 . . 0 "[ ]"
69 . 1 104 GLU C 1 105 LEU N 1 105 LEU CA 1 105 LEU C -110.00 -10.00 -47.51 -47.51 -47.51 . . 0 "[ ]"
70 . 1 105 LEU C 1 106 ARG N 1 106 ARG CA 1 106 ARG C -110.00 -10.00 -36.77 -36.77 -36.77 . . 0 "[ ]"
71 . 1 107 HIS C 1 108 VAL N 1 108 VAL CA 1 108 VAL C -110.00 -10.00 -72.03 -72.03 -72.03 . . 0 "[ ]"
72 . 1 108 VAL C 1 109 MET N 1 109 MET CA 1 109 MET C -110.00 -10.00 -73.36 -73.36 -73.36 . . 0 "[ ]"
73 . 1 109 MET C 1 110 THR N 1 110 THR CA 1 110 THR C -110.00 -10.00 -69.89 -69.89 -69.89 . . 0 "[ ]"
74 . 1 110 THR C 1 111 ASN N 1 111 ASN CA 1 111 ASN C -110.00 -10.00 -77.73 -77.73 -77.73 . . 0 "[ ]"
75 . 1 111 ASN C 1 112 LEU N 1 112 LEU CA 1 112 LEU C -110.00 -10.00 -62.94 -62.94 -62.94 . . 0 "[ ]"
76 . 1 118 ASP C 1 119 GLU N 1 119 GLU CA 1 119 GLU C -110.00 -10.00 -66.37 -66.37 -66.37 . . 0 "[ ]"
77 . 1 119 GLU C 1 120 GLU N 1 120 GLU CA 1 120 GLU C -110.00 -10.00 -43.02 -43.02 -43.02 . . 0 "[ ]"
78 . 1 121 VAL C 1 122 ASP N 1 122 ASP CA 1 122 ASP C -110.00 -10.00 -45.06 -45.06 -45.06 . . 0 "[ ]"
79 . 1 122 ASP C 1 123 GLU N 1 123 GLU CA 1 123 GLU C -110.00 -10.00 -66.26 -66.26 -66.26 . . 0 "[ ]"
80 . 1 123 GLU C 1 124 MET N 1 124 MET CA 1 124 MET C -110.00 -10.00 -69.74 -69.74 -69.74 . . 0 "[ ]"
81 . 1 124 MET C 1 125 ILE N 1 125 ILE CA 1 125 ILE C -110.00 -10.00 -54.38 -54.38 -54.38 . . 0 "[ ]"
82 . 1 125 ILE C 1 126 ARG N 1 126 ARG CA 1 126 ARG C -110.00 -10.00 -48.69 -48.69 -48.69 . . 0 "[ ]"
83 . 1 126 ARG C 1 127 GLU N 1 127 GLU CA 1 127 GLU C -110.00 -10.00 -47.43 -47.43 -47.43 . . 0 "[ ]"
84 . 1 127 GLU C 1 128 ALA N 1 128 ALA CA 1 128 ALA C -110.00 -10.00 -56.64 -56.64 -56.64 . . 0 "[ ]"
85 . 1 128 ALA C 1 129 ASP N 1 129 ASP CA 1 129 ASP C -110.00 -10.00 -87.13 -87.13 -87.13 . . 0 "[ ]"
86 . 1 129 ASP C 1 130 ILE N 1 130 ILE CA 1 130 ILE C -110.00 -10.00 -96.02 -96.02 -96.02 . . 0 "[ ]"
87 . 1 130 ILE C 1 131 ASP N 1 131 ASP CA 1 131 ASP C -150.00 -50.00 -72.92 -72.92 -72.92 . . 0 "[ ]"
88 . 1 134 GLY C 1 135 GLN N 1 135 GLN CA 1 135 GLN C -170.00 -70.00 -115.29 -115.29 -115.29 . . 0 "[ ]"
89 . 1 135 GLN C 1 136 VAL N 1 136 VAL CA 1 136 VAL C -170.00 -70.00 -92.66 -92.66 -92.66 . . 0 "[ ]"
90 . 1 136 VAL C 1 137 ASN N 1 137 ASN CA 1 137 ASN C -170.00 -70.00 -109.59 -109.59 -109.59 . . 0 "[ ]"
91 . 1 137 ASN C 1 138 TYR N 1 138 TYR CA 1 138 TYR C -110.00 -10.00 -75.13 -75.13 -75.13 . . 0 "[ ]"
92 . 1 138 TYR C 1 139 GLU N 1 139 GLU CA 1 139 GLU C -110.00 -10.00 -61.69 -61.69 -61.69 . . 0 "[ ]"
93 . 1 139 GLU C 1 140 GLU N 1 140 GLU CA 1 140 GLU C -110.00 -10.00 -65.83 -65.83 -65.83 . . 0 "[ ]"
94 . 1 140 GLU C 1 141 PHE N 1 141 PHE CA 1 141 PHE C -110.00 -10.00 -69.47 -69.47 -69.47 . . 0 "[ ]"
95 . 1 141 PHE C 1 142 VAL N 1 142 VAL CA 1 142 VAL C -110.00 -10.00 -79.98 -79.98 -79.98 . . 0 "[ ]"
96 . 1 142 VAL C 1 143 THR N 1 143 THR CA 1 143 THR C -110.00 -10.00 -60.43 -60.43 -60.43 . . 0 "[ ]"
97 . 1 143 THR C 1 144 MET N 1 144 MET CA 1 144 MET C -160.00 40.00 -89.60 -89.60 -89.60 . . 0 "[ ]"
98 . 2 4 TRP C 2 5 LYS N 2 5 LYS CA 2 5 LYS C -140.00 20.00 -65.53 -65.53 -65.53 . . 0 "[ ]"
99 . 2 5 LYS C 2 6 LYS N 2 6 LYS CA 2 6 LYS C -110.00 -10.00 -45.77 -45.77 -45.77 . . 0 "[ ]"
100 . 2 6 LYS C 2 7 ASN N 2 7 ASN CA 2 7 ASN C -110.00 -10.00 -71.59 -71.59 -71.59 . . 0 "[ ]"
101 . 2 7 ASN C 2 8 PHE N 2 8 PHE CA 2 8 PHE C -110.00 -10.00 -68.11 -68.11 -68.11 . . 0 "[ ]"
102 . 2 8 PHE C 2 9 ILE N 2 9 ILE CA 2 9 ILE C -110.00 -10.00 -47.71 -47.71 -47.71 . . 0 "[ ]"
103 . 2 9 ILE C 2 10 ALA N 2 10 ALA CA 2 10 ALA C -110.00 -10.00 -48.03 -48.03 -48.03 . . 0 "[ ]"
104 . 2 10 ALA C 2 11 VAL N 2 11 VAL CA 2 11 VAL C -110.00 -10.00 -57.31 -57.31 -57.31 . . 0 "[ ]"
105 . 2 11 VAL C 2 12 SER N 2 12 SER CA 2 12 SER C -110.00 -10.00 -62.58 -62.58 -62.58 . . 0 "[ ]"
106 . 2 12 SER C 2 13 ALA N 2 13 ALA CA 2 13 ALA C -110.00 -10.00 -59.15 -59.15 -59.15 . . 0 "[ ]"
107 . 2 13 ALA C 2 14 ALA N 2 14 ALA CA 2 14 ALA C -110.00 -10.00 -62.69 -62.69 -62.69 . . 0 "[ ]"
108 . 2 14 ALA C 2 15 ASN N 2 15 ASN CA 2 15 ASN C -110.00 -10.00 -53.30 -53.30 -53.30 . . 0 "[ ]"
109 . 2 15 ASN C 2 16 ARG N 2 16 ARG CA 2 16 ARG C -110.00 -10.00 -67.54 -67.54 -67.54 . . 0 "[ ]"
110 . 2 16 ARG C 2 17 PHE N 2 17 PHE CA 2 17 PHE C -110.00 -10.00 -73.19 -73.19 -73.19 . . 0 "[ ]"
111 . 2 17 PHE C 2 18 LYS N 2 18 LYS CA 2 18 LYS C -110.00 -10.00 -86.86 -86.86 -86.86 . . 0 "[ ]"
112 . 2 18 LYS C 2 19 LYS N 2 19 LYS CA 2 19 LYS C -110.00 -10.00 -86.59 -86.59 -86.59 . . 0 "[ ]"
113 . 2 19 LYS C 2 20 ILE N 2 20 ILE CA 2 20 ILE C -140.00 20.00 -48.01 -48.01 -48.01 . . 0 "[ ]"
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