NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
380767 |
1il6   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1il6
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 6
_TA_constraint_stats_list.Viol_total 6.81
_TA_constraint_stats_list.Viol_max 2.90
_TA_constraint_stats_list.Viol_rms 0.39
_TA_constraint_stats_list.Viol_average_all_restraints 0.08
_TA_constraint_stats_list.Viol_average_violations_only 1.13
_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 21 THR C 1 22 SER N 1 22 SER CA 1 22 SER C -90.00 -30.00 -53.11 -53.11 -53.11 . . 0 "[ ]"
2 . 1 22 SER C 1 23 SER N 1 23 SER CA 1 23 SER C -90.00 -30.00 -64.86 -64.86 -64.86 . . 0 "[ ]"
3 . 1 23 SER C 1 24 GLU N 1 24 GLU CA 1 24 GLU C -90.00 -30.00 -56.69 -56.69 -56.69 . . 0 "[ ]"
4 . 1 24 GLU C 1 25 ARG N 1 25 ARG CA 1 25 ARG C -90.00 -30.00 -72.65 -72.65 -72.65 . . 0 "[ ]"
5 . 1 25 ARG C 1 26 ILE N 1 26 ILE CA 1 26 ILE C -90.00 -30.00 -60.97 -60.97 -60.97 . . 0 "[ ]"
6 . 1 28 LYS C 1 29 GLN N 1 29 GLN CA 1 29 GLN C -90.00 -30.00 -80.06 -80.06 -80.06 . . 0 "[ ]"
7 . 1 31 ARG C 1 32 TYR N 1 32 TYR CA 1 32 TYR C -90.00 -30.00 -76.33 -76.33 -76.33 . . 0 "[ ]"
8 . 1 32 TYR C 1 33 ILE N 1 33 ILE CA 1 33 ILE C -90.00 -30.00 -56.50 -56.50 -56.50 . . 0 "[ ]"
9 . 1 33 ILE C 1 34 LEU N 1 34 LEU CA 1 34 LEU C -90.00 -30.00 -69.32 -69.32 -69.32 . . 0 "[ ]"
10 . 1 34 LEU C 1 35 ASP N 1 35 ASP CA 1 35 ASP C -90.00 -30.00 -54.29 -54.29 -54.29 . . 0 "[ ]"
11 . 1 36 GLY C 1 37 ILE N 1 37 ILE CA 1 37 ILE C -90.00 -30.00 -50.18 -50.18 -50.18 . . 0 "[ ]"
12 . 1 37 ILE C 1 38 SER N 1 38 SER CA 1 38 SER C -90.00 -30.00 -67.15 -67.15 -67.15 . . 0 "[ ]"
13 . 1 38 SER C 1 39 ALA N 1 39 ALA CA 1 39 ALA C -90.00 -30.00 -76.41 -76.41 -76.41 . . 0 "[ ]"
14 . 1 41 ARG C 1 42 LYS N 1 42 LYS CA 1 42 LYS C -90.00 -30.00 -86.21 -86.21 -86.21 . . 0 "[ ]"
15 . 1 42 LYS C 1 43 GLU N 1 43 GLU CA 1 43 GLU C -90.00 -30.00 -81.01 -81.01 -81.01 . . 0 "[ ]"
16 . 1 43 GLU C 1 44 THR N 1 44 THR CA 1 44 THR C -90.00 -30.00 -86.35 -86.35 -86.35 . . 0 "[ ]"
17 . 1 45 CYS C 1 46 ASN N 1 46 ASN CA 1 46 ASN C -90.00 -30.00 -78.64 -78.64 -78.64 . . 0 "[ ]"
18 . 1 46 ASN C 1 47 LYS N 1 47 LYS CA 1 47 LYS C -90.00 -30.00 -92.90 -92.90 -92.90 2.90 1 0 "[ ]"
19 . 1 57 ALA C 1 58 LEU N 1 58 LEU CA 1 58 LEU C -180.00 -60.00 -58.58 -58.58 -58.58 1.42 1 0 "[ ]"
20 . 1 58 LEU C 1 59 ALA N 1 59 ALA CA 1 59 ALA C -180.00 -60.00 -91.59 -91.59 -91.59 . . 0 "[ ]"
21 . 1 63 LEU C 1 64 ASN N 1 64 ASN CA 1 64 ASN C -180.00 -60.00 -112.63 -112.63 -112.63 . . 0 "[ ]"
22 . 1 67 LYS C 1 68 MET N 1 68 MET CA 1 68 MET C -180.00 -60.00 -174.60 -174.60 -174.60 . . 0 "[ ]"
23 . 1 70 GLU C 1 71 LYS N 1 71 LYS CA 1 71 LYS C -90.00 -30.00 -75.35 -75.35 -75.35 . . 0 "[ ]"
24 . 1 81 GLU C 1 82 GLU N 1 82 GLU CA 1 82 GLU C -90.00 -30.00 -80.72 -80.72 -80.72 . . 0 "[ ]"
25 . 1 82 GLU C 1 83 THR N 1 83 THR CA 1 83 THR C -90.00 -30.00 -80.15 -80.15 -80.15 . . 0 "[ ]"
26 . 1 84 CYS C 1 85 LEU N 1 85 LEU CA 1 85 LEU C -90.00 -30.00 -54.51 -54.51 -54.51 . . 0 "[ ]"
27 . 1 85 LEU C 1 86 VAL N 1 86 VAL CA 1 86 VAL C -90.00 -30.00 -60.04 -60.04 -60.04 . . 0 "[ ]"
28 . 1 86 VAL C 1 87 LYS N 1 87 LYS CA 1 87 LYS C -90.00 -30.00 -54.43 -54.43 -54.43 . . 0 "[ ]"
29 . 1 89 ILE C 1 90 THR N 1 90 THR CA 1 90 THR C -90.00 -30.00 -74.03 -74.03 -74.03 . . 0 "[ ]"
30 . 1 93 LEU C 1 94 GLU N 1 94 GLU CA 1 94 GLU C -90.00 -30.00 -62.14 -62.14 -62.14 . . 0 "[ ]"
31 . 1 94 GLU C 1 95 PHE N 1 95 PHE CA 1 95 PHE C -90.00 -30.00 -56.30 -56.30 -56.30 . . 0 "[ ]"
32 . 1 96 GLU C 1 97 VAL N 1 97 VAL CA 1 97 VAL C -90.00 -30.00 -62.35 -62.35 -62.35 . . 0 "[ ]"
33 . 1 97 VAL C 1 98 TYR N 1 98 TYR CA 1 98 TYR C -90.00 -30.00 -71.02 -71.02 -71.02 . . 0 "[ ]"
34 . 1 98 TYR C 1 99 LEU N 1 99 LEU CA 1 99 LEU C -90.00 -30.00 -72.74 -72.74 -72.74 . . 0 "[ ]"
35 . 1 99 LEU C 1 100 GLU N 1 100 GLU CA 1 100 GLU C -90.00 -30.00 -62.63 -62.63 -62.63 . . 0 "[ ]"
36 . 1 101 TYR C 1 102 LEU N 1 102 LEU CA 1 102 LEU C -90.00 -30.00 -91.39 -91.39 -91.39 1.39 1 0 "[ ]"
37 . 1 104 ASN C 1 105 ARG N 1 105 ARG CA 1 105 ARG C -90.00 -30.00 -56.20 -56.20 -56.20 . . 0 "[ ]"
38 . 1 107 GLU C 1 108 SER N 1 108 SER CA 1 108 SER C -90.00 -30.00 -90.46 -90.46 -90.46 0.46 1 0 "[ ]"
39 . 1 108 SER C 1 109 SER N 1 109 SER CA 1 109 SER C -180.00 -60.00 -109.42 -109.42 -109.42 . . 0 "[ ]"
40 . 1 109 SER C 1 110 GLU N 1 110 GLU CA 1 110 GLU C -90.00 -30.00 -46.35 -46.35 -46.35 . . 0 "[ ]"
41 . 1 112 GLN C 1 113 ALA N 1 113 ALA CA 1 113 ALA C -90.00 -30.00 -61.40 -61.40 -61.40 . . 0 "[ ]"
42 . 1 114 ARG C 1 115 ALA N 1 115 ALA CA 1 115 ALA C -90.00 -30.00 -76.20 -76.20 -76.20 . . 0 "[ ]"
43 . 1 115 ALA C 1 116 VAL N 1 116 VAL CA 1 116 VAL C -90.00 -30.00 -90.01 -90.01 -90.01 0.01 1 0 "[ ]"
44 . 1 116 VAL C 1 117 GLN N 1 117 GLN CA 1 117 GLN C -90.00 -30.00 -75.70 -75.70 -75.70 . . 0 "[ ]"
45 . 1 117 GLN C 1 118 MET N 1 118 MET CA 1 118 MET C -90.00 -30.00 -50.81 -50.81 -50.81 . . 0 "[ ]"
46 . 1 119 SER C 1 120 THR N 1 120 THR CA 1 120 THR C -90.00 -30.00 -55.51 -55.51 -55.51 . . 0 "[ ]"
47 . 1 120 THR C 1 121 LYS N 1 121 LYS CA 1 121 LYS C -90.00 -30.00 -85.18 -85.18 -85.18 . . 0 "[ ]"
48 . 1 121 LYS C 1 122 VAL N 1 122 VAL CA 1 122 VAL C -90.00 -30.00 -59.77 -59.77 -59.77 . . 0 "[ ]"
49 . 1 123 LEU C 1 124 ILE N 1 124 ILE CA 1 124 ILE C -90.00 -30.00 -63.99 -63.99 -63.99 . . 0 "[ ]"
50 . 1 124 ILE C 1 125 GLN N 1 125 GLN CA 1 125 GLN C -90.00 -30.00 -84.62 -84.62 -84.62 . . 0 "[ ]"
51 . 1 125 GLN C 1 126 PHE N 1 126 PHE CA 1 126 PHE C -90.00 -30.00 -62.24 -62.24 -62.24 . . 0 "[ ]"
52 . 1 126 PHE C 1 127 LEU N 1 127 LEU CA 1 127 LEU C -90.00 -30.00 -87.10 -87.10 -87.10 . . 0 "[ ]"
53 . 1 127 LEU C 1 128 GLN N 1 128 GLN CA 1 128 GLN C -90.00 -30.00 -54.75 -54.75 -54.75 . . 0 "[ ]"
54 . 1 128 GLN C 1 129 LYS N 1 129 LYS CA 1 129 LYS C -90.00 -30.00 -89.34 -89.34 -89.34 . . 0 "[ ]"
55 . 1 129 LYS C 1 130 LYS N 1 130 LYS CA 1 130 LYS C -90.00 -30.00 -90.63 -90.63 -90.63 0.63 1 0 "[ ]"
56 . 1 142 PRO C 1 143 THR N 1 143 THR CA 1 143 THR C -90.00 -30.00 -70.08 -70.08 -70.08 . . 0 "[ ]"
57 . 1 143 THR C 1 144 THR N 1 144 THR CA 1 144 THR C -90.00 -30.00 -72.35 -72.35 -72.35 . . 0 "[ ]"
58 . 1 144 THR C 1 145 ASN N 1 145 ASN CA 1 145 ASN C -90.00 -30.00 -68.06 -68.06 -68.06 . . 0 "[ ]"
59 . 1 146 ALA C 1 147 SER N 1 147 SER CA 1 147 SER C -90.00 -30.00 -81.09 -81.09 -81.09 . . 0 "[ ]"
60 . 1 147 SER C 1 148 LEU N 1 148 LEU CA 1 148 LEU C -90.00 -30.00 -62.89 -62.89 -62.89 . . 0 "[ ]"
61 . 1 148 LEU C 1 149 LEU N 1 149 LEU CA 1 149 LEU C -90.00 -30.00 -64.14 -64.14 -64.14 . . 0 "[ ]"
62 . 1 149 LEU C 1 150 THR N 1 150 THR CA 1 150 THR C -110.00 -10.00 -64.55 -64.55 -64.55 . . 0 "[ ]"
63 . 1 151 LYS C 1 152 LEU N 1 152 LEU CA 1 152 LEU C -90.00 -30.00 -65.34 -65.34 -65.34 . . 0 "[ ]"
64 . 1 157 GLN C 1 158 TRP N 1 158 TRP CA 1 158 TRP C -90.00 -30.00 -67.04 -67.04 -67.04 . . 0 "[ ]"
65 . 1 158 TRP C 1 159 LEU N 1 159 LEU CA 1 159 LEU C -90.00 -30.00 -58.12 -58.12 -58.12 . . 0 "[ ]"
66 . 1 160 GLN C 1 161 ASP N 1 161 ASP CA 1 161 ASP C -90.00 -30.00 -61.77 -61.77 -61.77 . . 0 "[ ]"
67 . 1 161 ASP C 1 162 MET N 1 162 MET CA 1 162 MET C -90.00 -30.00 -74.39 -74.39 -74.39 . . 0 "[ ]"
68 . 1 162 MET C 1 163 THR N 1 163 THR CA 1 163 THR C -90.00 -30.00 -50.73 -50.73 -50.73 . . 0 "[ ]"
69 . 1 164 THR C 1 165 HIS N 1 165 HIS CA 1 165 HIS C -90.00 -30.00 -63.59 -63.59 -63.59 . . 0 "[ ]"
70 . 1 165 HIS C 1 166 LEU N 1 166 LEU CA 1 166 LEU C -90.00 -30.00 -49.98 -49.98 -49.98 . . 0 "[ ]"
71 . 1 166 LEU C 1 167 ILE N 1 167 ILE CA 1 167 ILE C -90.00 -30.00 -58.24 -58.24 -58.24 . . 0 "[ ]"
72 . 1 169 ARG C 1 170 SER N 1 170 SER CA 1 170 SER C -90.00 -30.00 -75.77 -75.77 -75.77 . . 0 "[ ]"
73 . 1 170 SER C 1 171 PHE N 1 171 PHE CA 1 171 PHE C -90.00 -30.00 -51.93 -51.93 -51.93 . . 0 "[ ]"
74 . 1 172 LYS C 1 173 GLU N 1 173 GLU CA 1 173 GLU C -90.00 -30.00 -70.87 -70.87 -70.87 . . 0 "[ ]"
75 . 1 173 GLU C 1 174 PHE N 1 174 PHE CA 1 174 PHE C -90.00 -30.00 -34.19 -34.19 -34.19 . . 0 "[ ]"
76 . 1 174 PHE C 1 175 LEU N 1 175 LEU CA 1 175 LEU C -90.00 -30.00 -61.04 -61.04 -61.04 . . 0 "[ ]"
77 . 1 177 SER C 1 178 SER N 1 178 SER CA 1 178 SER C -90.00 -30.00 -60.05 -60.05 -60.05 . . 0 "[ ]"
78 . 1 178 SER C 1 179 LEU N 1 179 LEU CA 1 179 LEU C -90.00 -30.00 -71.20 -71.20 -71.20 . . 0 "[ ]"
79 . 1 179 LEU C 1 180 ARG N 1 180 ARG CA 1 180 ARG C -90.00 -30.00 -66.01 -66.01 -66.01 . . 0 "[ ]"
80 . 1 180 ARG C 1 181 ALA N 1 181 ALA CA 1 181 ALA C -90.00 -30.00 -84.49 -84.49 -84.49 . . 0 "[ ]"
81 . 1 181 ALA C 1 182 LEU N 1 182 LEU CA 1 182 LEU C -90.00 -30.00 -77.43 -77.43 -77.43 . . 0 "[ ]"
82 . 1 182 LEU C 1 183 ARG N 1 183 ARG CA 1 183 ARG C -90.00 -30.00 -85.11 -85.11 -85.11 . . 0 "[ ]"
83 . 1 183 ARG C 1 184 GLN N 1 184 GLN CA 1 184 GLN C -90.00 -30.00 -79.92 -79.92 -79.92 . . 0 "[ ]"
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