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 |
|
|
371035 |
1c98   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1c98
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 118
_Distance_constraint_stats_list.Viol_count 458
_Distance_constraint_stats_list.Viol_total 917.380
_Distance_constraint_stats_list.Viol_max 0.327
_Distance_constraint_stats_list.Viol_rms 0.0584
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0194
_Distance_constraint_stats_list.Viol_average_violations_only 0.1002
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ASN 10.933 0.275 5 0 "[ . 1 . 2]"
1 3 LEU 16.152 0.301 10 0 "[ . 1 . 2]"
1 4 TRP 32.779 0.327 4 0 "[ . 1 . 2]"
1 5 ALA 3.782 0.130 13 0 "[ . 1 . 2]"
1 6 THR 3.385 0.142 4 0 "[ . 1 . 2]"
1 7 GLY 3.647 0.142 4 0 "[ . 1 . 2]"
1 8 HIS 1.405 0.074 12 0 "[ . 1 . 2]"
1 9 PHE 1.331 0.075 19 0 "[ . 1 . 2]"
1 10 MET 1.219 0.082 5 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLY HA2 1 2 ASN H 3.000 . 3.500 2.840 2.197 3.485 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY HA3 1 2 ASN H 3.000 . 3.500 2.656 2.190 3.461 . 0 0 "[ . 1 . 2]" 1
3 1 2 ASN H 1 2 ASN HB2 2.500 . 2.700 2.251 2.250 2.253 . 0 0 "[ . 1 . 2]" 1
4 1 2 ASN H 1 2 ASN HB3 3.000 . 3.500 3.523 3.521 3.525 0.025 15 0 "[ . 1 . 2]" 1
5 1 2 ASN H 1 3 LEU H 3.000 . 3.500 3.771 3.764 3.775 0.275 5 0 "[ . 1 . 2]" 1
6 1 2 ASN H 1 4 TRP H 4.000 . 5.000 5.019 5.017 5.024 0.024 13 0 "[ . 1 . 2]" 1
7 1 2 ASN HA 1 3 LEU H 3.000 . 3.500 2.332 2.328 2.336 . 0 0 "[ . 1 . 2]" 1
8 1 2 ASN HB2 1 2 ASN HD21 3.000 . 3.500 3.533 3.531 3.536 0.036 2 0 "[ . 1 . 2]" 1
9 1 2 ASN HB2 1 2 ASN HD22 4.000 . 5.000 4.083 4.081 4.084 . 0 0 "[ . 1 . 2]" 1
10 1 2 ASN HB2 1 3 LEU H 4.000 . 5.000 4.536 4.535 4.538 . 0 0 "[ . 1 . 2]" 1
11 1 2 ASN HB2 1 4 TRP H 4.000 . 5.000 4.649 4.644 4.662 . 0 0 "[ . 1 . 2]" 1
12 1 2 ASN HB2 1 4 TRP HE3 4.000 . 5.000 5.030 5.024 5.036 0.036 13 0 "[ . 1 . 2]" 1
13 1 2 ASN HB3 1 2 ASN HD21 3.000 . 3.500 2.339 2.336 2.345 . 0 0 "[ . 1 . 2]" 1
14 1 2 ASN HB3 1 2 ASN HD22 4.000 . 5.000 3.541 3.539 3.543 . 0 0 "[ . 1 . 2]" 1
15 1 2 ASN HB3 1 3 LEU H 4.000 . 5.000 4.146 4.143 4.152 . 0 0 "[ . 1 . 2]" 1
16 1 2 ASN HB3 1 4 TRP H 3.000 . 3.500 3.397 3.388 3.411 . 0 0 "[ . 1 . 2]" 1
17 1 2 ASN HB3 1 4 TRP HD1 4.000 . 5.000 5.140 5.133 5.146 0.146 8 0 "[ . 1 . 2]" 1
18 1 2 ASN HB3 1 4 TRP HE3 4.000 . 5.000 3.795 3.775 3.806 . 0 0 "[ . 1 . 2]" 1
19 1 2 ASN HD21 1 4 TRP HA 4.000 . 5.000 5.031 5.029 5.034 0.034 20 0 "[ . 1 . 2]" 1
20 1 2 ASN HD21 1 4 TRP HB2 3.000 . 3.500 2.414 2.411 2.419 . 0 0 "[ . 1 . 2]" 1
21 1 2 ASN HD21 1 4 TRP HB3 3.000 . 3.500 3.135 3.125 3.151 . 0 0 "[ . 1 . 2]" 1
22 1 2 ASN HD21 1 5 ALA MB 4.000 . 6.500 4.697 4.600 4.794 . 0 0 "[ . 1 . 2]" 1
23 1 3 LEU H 1 3 LEU HB2 2.500 . 2.700 2.136 2.043 2.231 . 0 0 "[ . 1 . 2]" 1
24 1 3 LEU H 1 3 LEU HB3 3.000 . 3.500 3.472 3.398 3.516 0.016 11 0 "[ . 1 . 2]" 1
25 1 3 LEU H 1 3 LEU MD1 3.000 . 5.000 2.901 1.941 3.756 . 0 0 "[ . 1 . 2]" 1
26 1 3 LEU H 1 3 LEU MD2 4.000 . 6.500 3.787 1.771 4.318 0.029 11 0 "[ . 1 . 2]" 1
27 1 3 LEU H 1 3 LEU HG 3.000 . 3.500 3.249 2.604 3.534 0.034 13 0 "[ . 1 . 2]" 1
28 1 3 LEU H 1 4 TRP H 2.500 . 2.700 2.410 2.406 2.414 . 0 0 "[ . 1 . 2]" 1
29 1 3 LEU H 1 4 TRP HA 4.000 . 5.000 5.032 5.027 5.037 0.037 13 0 "[ . 1 . 2]" 1
30 1 3 LEU H 1 4 TRP HB2 3.000 . 3.500 3.691 3.689 3.695 0.195 12 0 "[ . 1 . 2]" 1
31 1 3 LEU H 1 4 TRP HB3 4.000 . 5.000 5.297 5.285 5.301 0.301 10 0 "[ . 1 . 2]" 1
32 1 3 LEU HA 1 4 TRP H 3.000 . 3.500 3.406 3.404 3.408 . 0 0 "[ . 1 . 2]" 1
33 1 3 LEU HB2 1 4 TRP H 3.000 . 3.500 2.775 2.660 2.888 . 0 0 "[ . 1 . 2]" 1
34 1 3 LEU HB2 1 4 TRP HE3 3.000 . 3.500 3.407 3.292 3.505 0.005 5 0 "[ . 1 . 2]" 1
35 1 3 LEU HB3 1 4 TRP H 3.000 . 3.500 3.415 3.265 3.531 0.031 11 0 "[ . 1 . 2]" 1
36 1 3 LEU HB3 1 4 TRP HE3 4.000 . 5.000 4.608 4.398 4.796 . 0 0 "[ . 1 . 2]" 1
37 1 3 LEU MD1 1 4 TRP H 4.000 . 6.500 4.317 3.891 4.687 . 0 0 "[ . 1 . 2]" 1
38 1 3 LEU HG 1 4 TRP H 4.000 . 5.000 4.711 4.476 4.916 . 0 0 "[ . 1 . 2]" 1
39 1 4 TRP H 1 4 TRP HB2 2.500 . 2.700 1.865 1.860 1.867 . 0 0 "[ . 1 . 2]" 1
40 1 4 TRP H 1 4 TRP HB3 3.000 . 3.500 3.241 3.233 3.244 . 0 0 "[ . 1 . 2]" 1
41 1 4 TRP H 1 4 TRP HD1 4.000 . 5.000 4.977 4.973 4.989 . 0 0 "[ . 1 . 2]" 1
42 1 4 TRP H 1 4 TRP HE3 3.000 . 3.500 1.899 1.873 1.985 . 0 0 "[ . 1 . 2]" 1
43 1 4 TRP HA 1 4 TRP HD1 3.000 . 3.500 3.383 3.353 3.396 . 0 0 "[ . 1 . 2]" 1
44 1 4 TRP HA 1 4 TRP HE3 3.000 . 3.500 3.583 3.569 3.611 0.111 2 0 "[ . 1 . 2]" 1
45 1 4 TRP HA 1 5 ALA H 3.000 . 3.500 3.481 3.479 3.482 . 0 0 "[ . 1 . 2]" 1
46 1 4 TRP HA 1 6 THR H 4.000 . 5.000 4.038 3.977 4.251 . 0 0 "[ . 1 . 2]" 1
47 1 4 TRP HA 1 7 GLY H 4.000 . 5.000 3.938 3.835 4.146 . 0 0 "[ . 1 . 2]" 1
48 1 4 TRP HB2 1 4 TRP HD1 3.000 . 3.500 3.735 3.730 3.746 0.246 2 0 "[ . 1 . 2]" 1
49 1 4 TRP HB2 1 4 TRP HE1 4.000 . 5.000 5.135 5.134 5.140 0.140 2 0 "[ . 1 . 2]" 1
50 1 4 TRP HB2 1 4 TRP HE3 2.500 . 2.700 2.263 2.235 2.273 . 0 0 "[ . 1 . 2]" 1
51 1 4 TRP HB2 1 4 TRP HZ3 4.000 . 5.000 4.729 4.708 4.737 . 0 0 "[ . 1 . 2]" 1
52 1 4 TRP HB2 1 5 ALA H 3.000 . 3.500 2.364 2.358 2.385 . 0 0 "[ . 1 . 2]" 1
53 1 4 TRP HB2 1 6 THR H 4.000 . 5.000 4.424 4.330 4.489 . 0 0 "[ . 1 . 2]" 1
54 1 4 TRP HB3 1 4 TRP HD1 2.500 . 2.700 2.623 2.616 2.640 . 0 0 "[ . 1 . 2]" 1
55 1 4 TRP HB3 1 4 TRP HE1 4.000 . 5.000 4.753 4.750 4.759 . 0 0 "[ . 1 . 2]" 1
56 1 4 TRP HB3 1 4 TRP HE3 3.000 . 3.500 3.820 3.801 3.827 0.327 4 0 "[ . 1 . 2]" 1
57 1 4 TRP HB3 1 5 ALA H 3.000 . 3.500 1.907 1.889 1.941 . 0 0 "[ . 1 . 2]" 1
58 1 4 TRP HB3 1 6 THR H 4.000 . 5.000 4.327 4.303 4.354 . 0 0 "[ . 1 . 2]" 1
59 1 4 TRP HD1 1 5 ALA H 4.000 . 5.000 4.426 4.408 4.463 . 0 0 "[ . 1 . 2]" 1
60 1 4 TRP HD1 1 5 ALA HA 4.000 . 5.000 5.122 5.100 5.130 0.130 13 0 "[ . 1 . 2]" 1
61 1 4 TRP HD1 1 5 ALA MB 4.000 . 6.500 5.239 4.955 5.371 . 0 0 "[ . 1 . 2]" 1
62 1 4 TRP HD1 1 8 HIS QB 4.000 . 6.000 4.516 3.991 5.284 . 0 0 "[ . 1 . 2]" 1
63 1 4 TRP HE3 1 5 ALA H 4.000 . 5.000 4.483 4.480 4.486 . 0 0 "[ . 1 . 2]" 1
64 1 4 TRP HE3 1 5 ALA MB 4.000 . 6.500 5.561 5.515 5.603 . 0 0 "[ . 1 . 2]" 1
65 1 5 ALA H 1 5 ALA MB 2.500 . 4.200 1.951 1.845 2.049 . 0 0 "[ . 1 . 2]" 1
66 1 5 ALA HA 1 6 THR H 3.000 . 3.500 3.486 3.469 3.500 0.000 4 0 "[ . 1 . 2]" 1
67 1 5 ALA HA 1 7 GLY H 3.000 . 3.500 3.566 3.556 3.587 0.087 8 0 "[ . 1 . 2]" 1
68 1 5 ALA HA 1 8 HIS H 3.000 . 3.500 3.030 2.916 3.199 . 0 0 "[ . 1 . 2]" 1
69 1 5 ALA HA 1 8 HIS HD2 4.000 . 5.000 4.801 4.368 5.008 0.008 16 0 "[ . 1 . 2]" 1
70 1 5 ALA HA 1 9 PHE QD 4.000 . 7.000 3.748 2.921 4.689 . 0 0 "[ . 1 . 2]" 1
71 1 5 ALA MB 1 6 THR H 2.500 . 4.200 2.850 2.771 2.936 . 0 0 "[ . 1 . 2]" 1
72 1 5 ALA MB 1 7 GLY H 4.000 . 6.500 4.224 4.200 4.255 . 0 0 "[ . 1 . 2]" 1
73 1 6 THR H 1 6 THR MG 2.500 . 4.200 3.642 3.615 3.677 . 0 0 "[ . 1 . 2]" 1
74 1 6 THR H 1 7 GLY H 2.500 . 2.700 2.460 2.417 2.483 . 0 0 "[ . 1 . 2]" 1
75 1 6 THR H 1 7 GLY HA2 4.000 . 5.000 5.116 5.084 5.142 0.142 4 0 "[ . 1 . 2]" 1
76 1 6 THR H 1 7 GLY HA3 4.000 . 5.000 4.755 4.698 4.791 . 0 0 "[ . 1 . 2]" 1
77 1 6 THR HA 1 7 GLY H 3.000 . 3.500 3.386 3.365 3.401 . 0 0 "[ . 1 . 2]" 1
78 1 6 THR HA 1 8 HIS H 4.000 . 5.000 4.191 3.947 4.316 . 0 0 "[ . 1 . 2]" 1
79 1 6 THR HA 1 9 PHE H 4.000 . 5.000 4.207 3.881 4.488 . 0 0 "[ . 1 . 2]" 1
80 1 6 THR HB 1 7 GLY H 3.000 . 3.500 3.264 3.232 3.317 . 0 0 "[ . 1 . 2]" 1
81 1 6 THR HB 1 8 HIS H 4.000 . 5.000 5.053 5.034 5.074 0.074 12 0 "[ . 1 . 2]" 1
82 1 6 THR MG 1 7 GLY H 3.000 . 5.000 4.095 3.694 4.209 . 0 0 "[ . 1 . 2]" 1
83 1 7 GLY H 1 8 HIS H 2.500 . 2.700 1.925 1.843 2.115 . 0 0 "[ . 1 . 2]" 1
84 1 7 GLY QA 1 9 PHE H 4.000 . 5.000 3.925 3.717 4.231 . 0 0 "[ . 1 . 2]" 1
85 1 7 GLY HA2 1 8 HIS H 3.000 . 3.500 3.375 3.355 3.406 . 0 0 "[ . 1 . 2]" 1
86 1 7 GLY HA2 1 10 MET H 4.000 . 5.000 3.625 3.321 4.095 . 0 0 "[ . 1 . 2]" 1
87 1 7 GLY HA3 1 8 HIS H 3.000 . 3.500 3.188 3.140 3.215 . 0 0 "[ . 1 . 2]" 1
88 1 8 HIS H 1 8 HIS QB 2.500 . 3.700 2.147 2.117 2.196 . 0 0 "[ . 1 . 2]" 1
89 1 8 HIS H 1 8 HIS HD2 4.000 . 5.000 4.623 4.556 4.773 . 0 0 "[ . 1 . 2]" 1
90 1 8 HIS H 1 9 PHE H 2.500 . 2.700 2.329 2.281 2.427 . 0 0 "[ . 1 . 2]" 1
91 1 8 HIS HA 1 8 HIS HD2 4.000 . 5.000 3.976 3.792 4.284 . 0 0 "[ . 1 . 2]" 1
92 1 8 HIS HA 1 9 PHE H 3.000 . 3.500 3.515 3.499 3.549 0.049 1 0 "[ . 1 . 2]" 1
93 1 8 HIS QB 1 8 HIS HD2 3.000 . 4.500 2.956 2.842 3.031 . 0 0 "[ . 1 . 2]" 1
94 1 8 HIS QB 1 9 PHE H 2.500 . 3.700 2.793 2.530 2.891 . 0 0 "[ . 1 . 2]" 1
95 1 8 HIS QB 1 9 PHE QD 3.000 . 6.500 3.606 2.433 4.338 . 0 0 "[ . 1 . 2]" 1
96 1 8 HIS QB 1 9 PHE QE 4.000 . 8.000 4.336 3.484 4.742 . 0 0 "[ . 1 . 2]" 1
97 1 8 HIS HD2 1 9 PHE H 3.000 . 3.500 3.482 3.196 3.507 0.007 11 0 "[ . 1 . 2]" 1
98 1 8 HIS HD2 1 9 PHE HA 3.000 . 3.500 2.744 2.574 2.972 . 0 0 "[ . 1 . 2]" 1
99 1 8 HIS HD2 1 9 PHE QD 3.000 . 5.500 3.039 2.347 3.409 . 0 0 "[ . 1 . 2]" 1
100 1 8 HIS HD2 1 9 PHE HZ 4.000 . 5.000 4.474 4.058 5.001 0.001 4 0 "[ . 1 . 2]" 1
101 1 9 PHE H 1 9 PHE HB2 2.500 . 2.700 2.162 2.100 2.305 . 0 0 "[ . 1 . 2]" 1
102 1 9 PHE H 1 9 PHE HB3 3.000 . 3.500 3.493 3.457 3.528 0.028 20 0 "[ . 1 . 2]" 1
103 1 9 PHE H 1 9 PHE QD 3.000 . 5.500 3.039 2.266 3.387 . 0 0 "[ . 1 . 2]" 1
104 1 9 PHE H 1 9 PHE QE 3.000 . 5.500 4.894 4.547 5.091 . 0 0 "[ . 1 . 2]" 1
105 1 9 PHE H 1 10 MET H 2.500 . 2.700 2.350 2.236 2.683 . 0 0 "[ . 1 . 2]" 1
106 1 9 PHE HA 1 9 PHE QD 2.500 . 4.700 2.287 1.891 3.035 . 0 0 "[ . 1 . 2]" 1
107 1 9 PHE HA 1 9 PHE QE 3.000 . 5.500 4.234 4.103 4.491 . 0 0 "[ . 1 . 2]" 1
108 1 9 PHE HA 1 10 MET H 3.000 . 3.500 3.545 3.530 3.575 0.075 19 0 "[ . 1 . 2]" 1
109 1 9 PHE HB2 1 9 PHE QD 2.500 . 4.700 2.347 2.303 2.641 . 0 0 "[ . 1 . 2]" 1
110 1 9 PHE HB2 1 10 MET H 3.000 . 3.500 2.690 2.328 2.790 . 0 0 "[ . 1 . 2]" 1
111 1 9 PHE HB3 1 9 PHE QD 2.500 . 4.700 2.614 2.301 2.760 . 0 0 "[ . 1 . 2]" 1
112 1 9 PHE HB3 1 10 MET H 3.000 . 3.500 3.415 2.794 3.520 0.020 11 0 "[ . 1 . 2]" 1
113 1 9 PHE QD 1 10 MET HA 4.000 . 7.000 5.819 5.730 5.924 . 0 0 "[ . 1 . 2]" 1
114 1 9 PHE QE 1 10 MET H 4.000 . 7.000 6.455 6.221 6.524 . 0 0 "[ . 1 . 2]" 1
115 1 10 MET H 1 10 MET HB2 3.000 . 3.500 2.494 2.162 3.582 0.082 5 0 "[ . 1 . 2]" 1
116 1 10 MET H 1 10 MET HB3 3.000 . 3.500 3.108 2.354 3.501 0.001 20 0 "[ . 1 . 2]" 1
117 1 10 MET H 1 10 MET HG2 4.000 . 5.000 3.944 1.867 4.722 . 0 0 "[ . 1 . 2]" 1
118 1 10 MET H 1 10 MET HG3 4.000 . 5.000 3.946 2.237 4.709 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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