NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
646353 |
6oky   |
30600 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6oky
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 246
_Distance_constraint_stats_list.Viol_count 2011
_Distance_constraint_stats_list.Viol_total 6560.419
_Distance_constraint_stats_list.Viol_max 0.622
_Distance_constraint_stats_list.Viol_rms 0.0939
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0667
_Distance_constraint_stats_list.Viol_average_violations_only 0.1631
_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 2 SER 2.304 0.297 17 0 "[ . 1 . 2]"
1 3 VAL 9.207 0.528 14 1 "[ . 1 +. 2]"
1 4 GLU 8.221 0.528 14 1 "[ . 1 +. 2]"
1 5 LYS 8.395 0.265 19 0 "[ . 1 . 2]"
1 6 LEU 9.761 0.265 18 0 "[ . 1 . 2]"
1 7 THR 4.329 0.265 18 0 "[ . 1 . 2]"
1 8 ALA 4.272 0.224 1 0 "[ . 1 . 2]"
1 9 ASP 3.105 0.241 2 0 "[ . 1 . 2]"
1 10 ALA 9.451 0.277 20 0 "[ . 1 . 2]"
1 11 GLU 9.153 0.277 20 0 "[ . 1 . 2]"
1 12 LEU 11.845 0.267 11 0 "[ . 1 . 2]"
1 13 GLN 12.220 0.260 9 0 "[ . 1 . 2]"
1 14 ARG 11.602 0.261 13 0 "[ . 1 . 2]"
1 15 LEU 11.834 0.272 10 0 "[ . 1 . 2]"
1 16 LYS 10.319 0.272 10 0 "[ . 1 . 2]"
1 17 ASN 8.708 0.444 7 0 "[ . 1 . 2]"
1 18 GLU 9.864 0.564 6 2 "[ .+ 1 . -]"
1 19 ARG 6.500 0.564 6 2 "[ .+ 1 . -]"
1 20 HIS 5.712 0.622 14 1 "[ . 1 +. 2]"
1 21 GLU 10.224 0.622 14 1 "[ . 1 +. 2]"
1 22 GLU 15.183 0.279 19 0 "[ . 1 . 2]"
1 23 ALA 14.491 0.288 6 0 "[ . 1 . 2]"
1 24 GLU 12.890 0.288 6 0 "[ . 1 . 2]"
1 25 LEU 11.547 0.267 19 0 "[ . 1 . 2]"
1 26 GLU 12.261 0.402 20 0 "[ . 1 . 2]"
1 27 ARG 12.533 0.261 17 0 "[ . 1 . 2]"
1 28 LEU 11.877 0.263 9 0 "[ . 1 . 2]"
1 29 LYS 12.320 0.263 9 0 "[ . 1 . 2]"
1 30 SER 7.428 0.264 13 0 "[ . 1 . 2]"
1 31 GLU 19.259 0.358 13 0 "[ . 1 . 2]"
1 32 ALA 14.143 0.317 5 0 "[ . 1 . 2]"
1 33 ALA 8.889 0.266 5 0 "[ . 1 . 2]"
1 34 ASP 16.329 0.358 13 0 "[ . 1 . 2]"
1 35 HIS 5.502 0.266 18 0 "[ . 1 . 2]"
1 36 ASP 6.991 0.266 18 0 "[ . 1 . 2]"
1 37 LYS 9.129 0.269 14 0 "[ . 1 . 2]"
1 38 LYS 10.853 0.269 14 0 "[ . 1 . 2]"
1 39 GLU 10.304 0.258 13 0 "[ . 1 . 2]"
1 40 ALA 10.698 0.269 12 0 "[ . 1 . 2]"
1 41 GLU 8.782 0.269 12 0 "[ . 1 . 2]"
1 42 ARG 12.368 0.267 15 0 "[ . 1 . 2]"
1 43 LYS 7.915 0.265 19 0 "[ . 1 . 2]"
1 44 ALA 7.200 0.232 5 0 "[ . 1 . 2]"
1 45 LEU 9.346 0.270 13 0 "[ . 1 . 2]"
1 46 GLU 11.179 0.270 13 0 "[ . 1 . 2]"
1 47 ASP 10.128 0.257 15 0 "[ . 1 . 2]"
1 48 LYS 10.441 0.622 9 1 "[ . +1 . 2]"
1 49 LEU 10.434 0.622 9 1 "[ . +1 . 2]"
1 50 ALA 10.861 0.267 10 0 "[ . 1 . 2]"
1 51 ASP 9.324 0.267 10 0 "[ . 1 . 2]"
1 52 TYR 4.730 0.255 11 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 2 SER HA 1 3 VAL H 3.500 3.000 4.000 3.341 2.758 3.568 0.242 4 0 "[ . 1 . 2]" 1
2 1 2 SER QB 1 3 VAL H 3.500 3.000 4.500 3.350 2.703 3.834 0.297 17 0 "[ . 1 . 2]" 1
3 1 3 VAL H 1 3 VAL HA 3.000 2.500 3.500 2.819 2.314 2.958 0.186 15 0 "[ . 1 . 2]" 1
4 1 3 VAL H 1 3 VAL HB 3.000 2.500 4.000 3.071 2.402 3.967 0.098 8 0 "[ . 1 . 2]" 1
5 1 3 VAL H 1 3 VAL QG 3.000 2.500 4.000 2.328 2.242 2.577 0.258 4 0 "[ . 1 . 2]" 1
6 1 3 VAL HA 1 4 GLU H 3.500 3.000 4.000 3.362 2.472 3.575 0.528 14 1 "[ . 1 +. 2]" 1
7 1 3 VAL HB 1 4 GLU H 3.500 3.000 4.500 3.581 2.728 4.454 0.272 14 0 "[ . 1 . 2]" 1
8 1 4 GLU H 1 4 GLU HA 3.000 2.500 3.500 2.751 2.305 2.863 0.195 14 0 "[ . 1 . 2]" 1
9 1 4 GLU H 1 4 GLU QB 3.000 2.500 4.000 2.499 2.299 3.286 0.201 5 0 "[ . 1 . 2]" 1
10 1 4 GLU HA 1 5 LYS H 3.500 3.000 4.000 3.484 2.922 3.567 0.078 16 0 "[ . 1 . 2]" 1
11 1 4 GLU HA 1 6 LEU H 4.400 3.900 4.900 4.205 3.856 4.776 0.044 14 0 "[ . 1 . 2]" 1
12 1 4 GLU QB 1 5 LYS H 3.500 3.000 4.500 2.983 2.735 3.810 0.265 19 0 "[ . 1 . 2]" 1
13 1 5 LYS H 1 5 LYS HA 3.000 2.500 3.500 2.742 2.320 2.960 0.180 7 0 "[ . 1 . 2]" 1
14 1 5 LYS H 1 5 LYS QB 3.000 2.500 4.000 2.604 2.305 3.376 0.195 8 0 "[ . 1 . 2]" 1
15 1 5 LYS HA 1 6 LEU H 3.500 3.000 4.000 3.366 2.842 3.561 0.158 9 0 "[ . 1 . 2]" 1
16 1 5 LYS QB 1 6 LEU H 3.500 3.000 4.500 3.104 2.736 3.874 0.264 17 0 "[ . 1 . 2]" 1
17 1 6 LEU H 1 6 LEU HA 3.000 2.500 3.500 2.787 2.315 2.961 0.185 20 0 "[ . 1 . 2]" 1
18 1 6 LEU H 1 6 LEU QB 3.000 2.500 4.000 2.458 2.297 3.397 0.203 17 0 "[ . 1 . 2]" 1
19 1 6 LEU H 1 6 LEU HG 3.500 3.000 5.000 3.695 2.773 4.541 0.227 12 0 "[ . 1 . 2]" 1
20 1 6 LEU H 1 7 THR H 2.800 2.300 3.300 2.594 2.283 2.851 0.017 9 0 "[ . 1 . 2]" 1
21 1 6 LEU HA 1 7 THR H 3.500 3.000 4.000 3.390 2.966 3.556 0.034 16 0 "[ . 1 . 2]" 1
22 1 6 LEU QB 1 7 THR H 3.500 3.000 4.500 3.094 2.735 3.783 0.265 18 0 "[ . 1 . 2]" 1
23 1 7 THR H 1 7 THR HA 3.000 2.500 3.500 2.799 2.313 2.974 0.187 18 0 "[ . 1 . 2]" 1
24 1 7 THR H 1 7 THR HB 3.000 2.500 4.000 3.272 2.498 4.007 0.007 18 0 "[ . 1 . 2]" 1
25 1 7 THR H 1 7 THR MG 3.000 2.500 4.500 3.002 2.348 3.894 0.152 10 0 "[ . 1 . 2]" 1
26 1 8 ALA H 1 8 ALA HA 3.000 2.500 3.500 2.783 2.319 2.973 0.181 18 0 "[ . 1 . 2]" 1
27 1 8 ALA H 1 8 ALA MB 3.000 2.500 4.000 2.421 2.276 2.868 0.224 1 0 "[ . 1 . 2]" 1
28 1 8 ALA HA 1 9 ASP H 3.500 3.000 4.000 3.265 2.937 3.474 0.063 18 0 "[ . 1 . 2]" 1
29 1 8 ALA MB 1 9 ASP H 3.500 3.000 4.500 3.232 2.871 3.638 0.129 2 0 "[ . 1 . 2]" 1
30 1 9 ASP H 1 9 ASP HA 3.000 2.500 3.500 2.870 2.815 2.925 . 0 0 "[ . 1 . 2]" 1
31 1 9 ASP H 1 9 ASP QB 3.000 2.500 4.000 2.482 2.305 2.634 0.195 2 0 "[ . 1 . 2]" 1
32 1 9 ASP HA 1 10 ALA H 3.500 3.000 4.000 3.359 3.187 3.537 . 0 0 "[ . 1 . 2]" 1
33 1 9 ASP HA 1 12 LEU H 3.500 3.000 4.000 3.399 3.180 3.578 . 0 0 "[ . 1 . 2]" 1
34 1 9 ASP QB 1 10 ALA H 3.500 3.000 4.500 3.395 2.759 3.920 0.241 2 0 "[ . 1 . 2]" 1
35 1 10 ALA H 1 10 ALA HA 3.000 2.500 3.500 2.822 2.817 2.835 . 0 0 "[ . 1 . 2]" 1
36 1 10 ALA H 1 10 ALA MB 3.000 2.500 4.000 2.275 2.258 2.288 0.242 14 0 "[ . 1 . 2]" 1
37 1 10 ALA HA 1 11 GLU H 3.500 3.000 4.000 3.504 3.457 3.547 . 0 0 "[ . 1 . 2]" 1
38 1 10 ALA HA 1 12 LEU H 4.400 3.900 4.900 4.083 3.830 4.252 0.070 10 0 "[ . 1 . 2]" 1
39 1 10 ALA MB 1 11 GLU H 3.500 3.000 4.500 2.821 2.723 2.900 0.277 20 0 "[ . 1 . 2]" 1
40 1 11 GLU H 1 11 GLU HA 3.000 2.500 3.500 2.825 2.820 2.842 . 0 0 "[ . 1 . 2]" 1
41 1 11 GLU H 1 11 GLU QB 3.000 2.500 4.000 2.405 2.304 2.474 0.196 9 0 "[ . 1 . 2]" 1
42 1 11 GLU H 1 12 LEU H 2.800 2.300 3.300 2.664 2.603 2.733 . 0 0 "[ . 1 . 2]" 1
43 1 11 GLU HA 1 12 LEU H 3.500 3.000 4.000 3.525 3.475 3.558 . 0 0 "[ . 1 . 2]" 1
44 1 11 GLU QB 1 12 LEU H 3.500 3.000 4.500 2.934 2.733 3.603 0.267 11 0 "[ . 1 . 2]" 1
45 1 12 LEU H 1 12 LEU HA 3.000 2.500 3.500 2.837 2.822 2.855 . 0 0 "[ . 1 . 2]" 1
46 1 12 LEU H 1 12 LEU QB 3.000 2.500 4.000 2.404 2.393 2.413 0.107 19 0 "[ . 1 . 2]" 1
47 1 12 LEU H 1 12 LEU MD1 3.000 2.500 4.500 3.548 3.540 3.567 . 0 0 "[ . 1 . 2]" 1
48 1 12 LEU H 1 12 LEU HG 3.000 2.500 4.000 2.401 2.388 2.419 0.112 3 0 "[ . 1 . 2]" 1
49 1 12 LEU HA 1 13 GLN H 3.500 3.000 4.000 3.521 3.463 3.554 . 0 0 "[ . 1 . 2]" 1
50 1 12 LEU QB 1 13 GLN H 3.500 3.000 4.500 2.793 2.740 2.936 0.260 9 0 "[ . 1 . 2]" 1
51 1 13 GLN H 1 13 GLN HA 3.000 2.500 3.500 2.830 2.816 2.843 . 0 0 "[ . 1 . 2]" 1
52 1 13 GLN H 1 13 GLN QB 3.000 2.500 4.000 2.361 2.302 2.409 0.198 19 0 "[ . 1 . 2]" 1
53 1 13 GLN H 1 13 GLN QG 3.500 2.500 4.500 3.165 2.365 4.084 0.135 2 0 "[ . 1 . 2]" 1
54 1 13 GLN HA 1 14 ARG H 3.500 3.000 4.000 3.533 3.491 3.550 . 0 0 "[ . 1 . 2]" 1
55 1 13 GLN QB 1 14 ARG H 3.500 3.000 4.500 2.790 2.754 2.902 0.246 13 0 "[ . 1 . 2]" 1
56 1 14 ARG H 1 14 ARG HA 3.000 2.500 3.500 2.821 2.814 2.835 . 0 0 "[ . 1 . 2]" 1
57 1 14 ARG H 1 14 ARG QB 3.000 2.500 4.000 2.363 2.306 2.469 0.194 18 0 "[ . 1 . 2]" 1
58 1 14 ARG HA 1 15 LEU H 3.500 3.000 4.000 3.540 3.467 3.554 . 0 0 "[ . 1 . 2]" 1
59 1 14 ARG HA 1 16 LYS H 4.400 3.900 4.900 4.203 3.909 4.295 . 0 0 "[ . 1 . 2]" 1
60 1 14 ARG QB 1 15 LEU H 3.500 3.000 4.500 2.767 2.739 2.927 0.261 13 0 "[ . 1 . 2]" 1
61 1 15 LEU H 1 15 LEU HA 3.000 2.500 3.500 2.826 2.814 2.849 . 0 0 "[ . 1 . 2]" 1
62 1 15 LEU H 1 15 LEU QB 3.000 2.500 4.000 2.376 2.302 2.436 0.198 18 0 "[ . 1 . 2]" 1
63 1 15 LEU HA 1 16 LYS H 3.500 3.000 4.000 3.534 3.455 3.555 . 0 0 "[ . 1 . 2]" 1
64 1 15 LEU QB 1 16 LYS H 3.500 3.000 4.500 2.765 2.728 2.984 0.272 10 0 "[ . 1 . 2]" 1
65 1 16 LYS H 1 16 LYS HA 3.000 2.500 3.500 2.833 2.814 2.872 . 0 0 "[ . 1 . 2]" 1
66 1 16 LYS H 1 16 LYS QB 3.000 2.500 4.000 2.394 2.298 2.492 0.202 15 0 "[ . 1 . 2]" 1
67 1 16 LYS HA 1 17 ASN H 3.500 3.000 4.000 3.504 3.409 3.568 . 0 0 "[ . 1 . 2]" 1
68 1 16 LYS HA 1 18 GLU H 4.400 3.900 4.900 4.262 3.722 4.845 0.178 16 0 "[ . 1 . 2]" 1
69 1 16 LYS QB 1 17 ASN H 3.500 3.000 4.500 2.846 2.735 3.055 0.265 4 0 "[ . 1 . 2]" 1
70 1 17 ASN H 1 17 ASN HA 3.000 2.500 3.500 2.653 2.307 2.966 0.193 6 0 "[ . 1 . 2]" 1
71 1 17 ASN H 1 17 ASN QB 3.000 2.500 4.000 2.695 2.300 3.344 0.200 13 0 "[ . 1 . 2]" 1
72 1 17 ASN HA 1 18 GLU H 3.500 3.000 4.000 3.136 2.556 3.541 0.444 7 0 "[ . 1 . 2]" 1
73 1 17 ASN QB 1 18 GLU H 3.500 3.000 4.500 3.507 2.761 4.079 0.239 19 0 "[ . 1 . 2]" 1
74 1 18 GLU H 1 18 GLU HA 3.000 2.500 3.500 2.735 2.317 2.944 0.183 8 0 "[ . 1 . 2]" 1
75 1 18 GLU H 1 18 GLU QB 3.000 2.500 4.000 2.552 2.290 3.342 0.210 20 0 "[ . 1 . 2]" 1
76 1 18 GLU HA 1 19 ARG H 3.500 3.000 4.000 3.279 2.436 3.553 0.564 6 2 "[ .+ 1 . -]" 1
77 1 18 GLU QB 1 19 ARG H 3.500 3.000 4.500 3.137 2.742 3.858 0.258 6 0 "[ . 1 . 2]" 1
78 1 19 ARG H 1 19 ARG HA 3.000 2.500 3.500 2.650 2.297 2.974 0.203 6 0 "[ . 1 . 2]" 1
79 1 19 ARG H 1 19 ARG QB 3.000 2.500 4.000 2.773 2.311 3.333 0.189 18 0 "[ . 1 . 2]" 1
80 1 20 HIS H 1 20 HIS HA 3.000 2.500 3.500 2.705 2.310 2.959 0.190 17 0 "[ . 1 . 2]" 1
81 1 20 HIS H 1 20 HIS QB 3.000 2.500 4.000 2.696 2.292 3.401 0.208 12 0 "[ . 1 . 2]" 1
82 1 20 HIS HA 1 21 GLU H 3.500 3.000 4.000 3.230 2.378 3.562 0.622 14 1 "[ . 1 +. 2]" 1
83 1 20 HIS HA 1 22 GLU H 4.400 3.900 4.900 3.978 3.721 4.441 0.179 8 0 "[ . 1 . 2]" 1
84 1 20 HIS HA 1 23 ALA H 3.500 3.000 4.500 3.531 3.154 4.573 0.073 1 0 "[ . 1 . 2]" 1
85 1 20 HIS QB 1 21 GLU H 3.500 3.000 4.500 3.351 2.714 4.016 0.286 10 0 "[ . 1 . 2]" 1
86 1 21 GLU H 1 21 GLU HA 3.000 2.500 3.500 2.838 2.797 2.961 . 0 0 "[ . 1 . 2]" 1
87 1 21 GLU H 1 21 GLU QB 3.000 2.500 4.000 2.380 2.290 2.557 0.210 12 0 "[ . 1 . 2]" 1
88 1 21 GLU H 1 21 GLU QG 3.000 2.500 4.000 3.017 2.365 4.063 0.135 14 0 "[ . 1 . 2]" 1
89 1 21 GLU HA 1 22 GLU H 3.500 3.000 4.000 3.531 3.438 3.563 . 0 0 "[ . 1 . 2]" 1
90 1 21 GLU QB 1 22 GLU H 3.500 3.000 4.500 2.823 2.721 3.685 0.279 19 0 "[ . 1 . 2]" 1
91 1 22 GLU H 1 22 GLU HA 3.000 2.500 3.500 2.827 2.788 2.845 . 0 0 "[ . 1 . 2]" 1
92 1 22 GLU H 1 22 GLU QB 3.000 2.500 4.000 2.367 2.300 2.527 0.200 13 0 "[ . 1 . 2]" 1
93 1 22 GLU H 1 22 GLU QG 3.000 2.500 4.000 3.110 2.295 4.063 0.205 6 0 "[ . 1 . 2]" 1
94 1 22 GLU H 1 23 ALA H 2.800 2.300 3.300 2.643 2.560 2.739 . 0 0 "[ . 1 . 2]" 1
95 1 22 GLU HA 1 23 ALA H 3.500 3.000 4.000 3.510 3.420 3.547 . 0 0 "[ . 1 . 2]" 1
96 1 22 GLU HA 1 25 LEU H 3.500 3.000 4.000 3.390 3.245 3.626 . 0 0 "[ . 1 . 2]" 1
97 1 22 GLU QB 1 23 ALA H 3.500 3.000 4.500 2.902 2.735 3.702 0.265 2 0 "[ . 1 . 2]" 1
98 1 22 GLU QG 1 23 ALA H 3.000 2.500 4.000 3.722 2.456 4.218 0.218 8 0 "[ . 1 . 2]" 1
99 1 23 ALA H 1 23 ALA HA 3.000 2.500 3.500 2.823 2.815 2.831 . 0 0 "[ . 1 . 2]" 1
100 1 23 ALA H 1 23 ALA MB 3.000 2.500 4.000 2.272 2.264 2.295 0.236 7 0 "[ . 1 . 2]" 1
101 1 23 ALA HA 1 24 GLU H 3.500 3.000 4.000 3.516 3.457 3.556 . 0 0 "[ . 1 . 2]" 1
102 1 23 ALA HA 1 26 GLU H 3.500 3.000 4.000 3.323 3.155 3.612 . 0 0 "[ . 1 . 2]" 1
103 1 23 ALA MB 1 24 GLU H 3.500 3.000 4.500 2.791 2.712 2.920 0.288 6 0 "[ . 1 . 2]" 1
104 1 24 GLU H 1 24 GLU HA 3.000 2.500 3.500 2.831 2.821 2.836 . 0 0 "[ . 1 . 2]" 1
105 1 24 GLU H 1 24 GLU QB 3.000 2.500 4.000 2.386 2.302 2.422 0.198 4 0 "[ . 1 . 2]" 1
106 1 24 GLU H 1 24 GLU QG 3.000 2.500 4.000 2.740 2.360 4.065 0.140 14 0 "[ . 1 . 2]" 1
107 1 24 GLU HA 1 25 LEU H 3.500 3.000 4.000 3.533 3.499 3.553 . 0 0 "[ . 1 . 2]" 1
108 1 24 GLU QB 1 25 LEU H 3.500 3.000 4.500 2.777 2.733 2.909 0.267 19 0 "[ . 1 . 2]" 1
109 1 24 GLU QG 1 25 LEU H 3.500 3.000 4.500 4.157 3.703 4.531 0.031 8 0 "[ . 1 . 2]" 1
110 1 25 LEU H 1 25 LEU HA 3.000 2.500 3.500 2.844 2.815 2.916 . 0 0 "[ . 1 . 2]" 1
111 1 25 LEU H 1 25 LEU QB 3.000 2.500 4.000 2.363 2.298 2.439 0.202 11 0 "[ . 1 . 2]" 1
112 1 25 LEU H 1 25 LEU HG 3.500 2.500 4.500 3.431 2.397 4.476 0.103 3 0 "[ . 1 . 2]" 1
113 1 25 LEU HA 1 26 GLU H 3.500 3.000 4.000 3.501 3.394 3.555 . 0 0 "[ . 1 . 2]" 1
114 1 25 LEU QB 1 26 GLU H 3.500 3.000 4.500 2.879 2.734 3.626 0.266 2 0 "[ . 1 . 2]" 1
115 1 25 LEU QB 1 27 ARG H 4.000 3.500 5.000 4.824 4.522 5.098 0.098 14 0 "[ . 1 . 2]" 1
116 1 26 GLU H 1 26 GLU HA 3.000 2.500 3.500 2.828 2.805 2.928 . 0 0 "[ . 1 . 2]" 1
117 1 26 GLU H 1 26 GLU QB 3.000 2.500 4.000 2.319 2.294 2.410 0.206 11 0 "[ . 1 . 2]" 1
118 1 26 GLU H 1 26 GLU QG 3.500 3.000 4.500 3.817 2.598 4.076 0.402 20 0 "[ . 1 . 2]" 1
119 1 26 GLU HA 1 27 ARG H 3.500 3.000 4.000 3.534 3.404 3.552 . 0 0 "[ . 1 . 2]" 1
120 1 26 GLU QB 1 27 ARG H 3.500 3.000 4.500 2.779 2.742 3.118 0.258 16 0 "[ . 1 . 2]" 1
121 1 27 ARG H 1 27 ARG HA 3.000 2.500 3.500 2.827 2.802 2.908 . 0 0 "[ . 1 . 2]" 1
122 1 27 ARG H 1 27 ARG QB 3.000 2.500 4.000 2.355 2.289 2.453 0.211 18 0 "[ . 1 . 2]" 1
123 1 27 ARG H 1 27 ARG QG 3.500 2.500 4.500 3.185 2.344 4.061 0.156 10 0 "[ . 1 . 2]" 1
124 1 27 ARG HA 1 28 LEU H 3.500 3.000 4.000 3.518 3.410 3.551 . 0 0 "[ . 1 . 2]" 1
125 1 27 ARG HA 1 29 LYS H 4.400 3.900 4.900 4.194 3.865 4.303 0.035 4 0 "[ . 1 . 2]" 1
126 1 27 ARG QB 1 28 LEU H 3.500 3.000 4.500 2.887 2.739 3.655 0.261 17 0 "[ . 1 . 2]" 1
127 1 28 LEU H 1 28 LEU HA 3.000 2.500 3.500 2.831 2.815 2.917 . 0 0 "[ . 1 . 2]" 1
128 1 28 LEU H 1 28 LEU QB 3.000 2.500 4.000 2.351 2.300 2.440 0.200 5 0 "[ . 1 . 2]" 1
129 1 28 LEU H 1 28 LEU HG 3.500 2.500 4.500 3.698 2.378 4.472 0.122 4 0 "[ . 1 . 2]" 1
130 1 28 LEU HA 1 29 LYS H 3.500 3.000 4.000 3.533 3.394 3.569 . 0 0 "[ . 1 . 2]" 1
131 1 28 LEU HA 1 30 SER H 4.400 3.900 4.900 4.173 3.806 4.292 0.094 4 0 "[ . 1 . 2]" 1
132 1 28 LEU QB 1 29 LYS H 3.500 3.000 4.500 2.782 2.737 3.114 0.263 9 0 "[ . 1 . 2]" 1
133 1 29 LYS H 1 29 LYS HA 3.000 2.500 3.500 2.833 2.791 2.915 . 0 0 "[ . 1 . 2]" 1
134 1 29 LYS H 1 29 LYS QB 3.000 2.500 4.000 2.361 2.296 2.462 0.204 11 0 "[ . 1 . 2]" 1
135 1 29 LYS H 1 29 LYS QG 3.500 2.500 4.500 3.109 2.353 3.988 0.147 17 0 "[ . 1 . 2]" 1
136 1 29 LYS HA 1 30 SER H 3.500 3.000 4.000 3.524 3.398 3.557 . 0 0 "[ . 1 . 2]" 1
137 1 29 LYS HA 1 32 ALA H 3.500 3.000 4.000 3.416 3.246 3.594 . 0 0 "[ . 1 . 2]" 1
138 1 29 LYS QB 1 30 SER H 3.500 3.000 4.500 2.881 2.741 3.669 0.259 5 0 "[ . 1 . 2]" 1
139 1 30 SER H 1 30 SER HA 3.000 2.500 3.500 2.821 2.815 2.839 . 0 0 "[ . 1 . 2]" 1
140 1 30 SER H 1 30 SER QB 3.000 2.500 4.000 2.450 2.310 2.479 0.190 13 0 "[ . 1 . 2]" 1
141 1 30 SER HA 1 31 GLU H 3.500 3.000 4.000 3.510 3.440 3.548 . 0 0 "[ . 1 . 2]" 1
142 1 30 SER HA 1 33 ALA H 3.500 3.000 4.000 3.410 3.046 3.564 . 0 0 "[ . 1 . 2]" 1
143 1 30 SER QB 1 31 GLU H 3.500 3.000 4.500 3.160 2.736 3.651 0.264 13 0 "[ . 1 . 2]" 1
144 1 31 GLU H 1 31 GLU HA 3.000 2.500 3.500 2.824 2.818 2.828 . 0 0 "[ . 1 . 2]" 1
145 1 31 GLU H 1 31 GLU QB 3.000 2.500 4.000 2.312 2.302 2.393 0.198 8 0 "[ . 1 . 2]" 1
146 1 31 GLU H 1 31 GLU QG 3.500 2.500 4.500 3.936 2.363 4.076 0.137 13 0 "[ . 1 . 2]" 1
147 1 31 GLU H 1 32 ALA H 2.800 2.300 3.300 2.667 2.615 2.704 . 0 0 "[ . 1 . 2]" 1
148 1 31 GLU HA 1 32 ALA H 3.500 3.000 4.000 3.539 3.506 3.556 . 0 0 "[ . 1 . 2]" 1
149 1 31 GLU HA 1 34 ASP H 4.400 3.900 4.900 3.732 3.621 3.775 0.279 13 0 "[ . 1 . 2]" 1
150 1 31 GLU QB 1 32 ALA H 3.500 3.000 4.500 2.726 2.683 2.787 0.317 5 0 "[ . 1 . 2]" 1
151 1 31 GLU QB 1 34 ASP H 4.000 3.500 5.000 5.131 4.583 5.202 0.202 19 0 "[ . 1 . 2]" 1
152 1 31 GLU QG 1 32 ALA H 3.000 2.500 4.000 3.799 3.692 4.212 0.212 3 0 "[ . 1 . 2]" 1
153 1 31 GLU QG 1 34 ASP H 4.000 3.500 5.000 4.517 4.238 5.358 0.358 13 0 "[ . 1 . 2]" 1
154 1 32 ALA H 1 32 ALA HA 3.000 2.500 3.500 2.831 2.817 2.903 . 0 0 "[ . 1 . 2]" 1
155 1 32 ALA H 1 32 ALA MB 3.000 2.500 4.000 2.268 2.244 2.300 0.256 12 0 "[ . 1 . 2]" 1
156 1 32 ALA HA 1 33 ALA H 3.500 3.000 4.000 3.469 3.430 3.555 . 0 0 "[ . 1 . 2]" 1
157 1 32 ALA HA 1 34 ASP H 4.400 3.900 4.900 3.832 3.737 3.970 0.163 5 0 "[ . 1 . 2]" 1
158 1 32 ALA MB 1 33 ALA H 3.500 3.000 4.500 2.902 2.734 2.988 0.266 5 0 "[ . 1 . 2]" 1
159 1 33 ALA H 1 33 ALA HA 3.000 2.500 3.500 2.853 2.814 2.947 . 0 0 "[ . 1 . 2]" 1
160 1 33 ALA H 1 33 ALA MB 3.000 2.500 4.000 2.301 2.273 2.353 0.227 16 0 "[ . 1 . 2]" 1
161 1 33 ALA HA 1 34 ASP H 3.500 3.000 4.000 3.404 3.029 3.532 . 0 0 "[ . 1 . 2]" 1
162 1 33 ALA HA 1 36 ASP H 4.000 . 4.500 3.735 3.157 4.582 0.082 7 0 "[ . 1 . 2]" 1
163 1 33 ALA MB 1 34 ASP H 3.500 3.000 4.500 2.985 2.734 3.571 0.266 19 0 "[ . 1 . 2]" 1
164 1 34 ASP H 1 34 ASP HA 3.000 2.500 3.500 2.831 2.317 2.932 0.183 14 0 "[ . 1 . 2]" 1
165 1 34 ASP H 1 34 ASP QB 3.000 2.500 4.000 2.434 2.282 3.275 0.218 20 0 "[ . 1 . 2]" 1
166 1 34 ASP HA 1 37 LYS H 4.000 . 4.500 4.207 3.375 4.723 0.223 7 0 "[ . 1 . 2]" 1
167 1 34 ASP QB 1 35 HIS H 3.500 3.000 4.500 3.377 2.742 4.043 0.258 15 0 "[ . 1 . 2]" 1
168 1 35 HIS H 1 35 HIS HA 3.000 2.500 3.500 2.749 2.308 2.955 0.192 5 0 "[ . 1 . 2]" 1
169 1 35 HIS H 1 35 HIS QB 3.000 2.500 4.000 2.624 2.307 3.453 0.193 11 0 "[ . 1 . 2]" 1
170 1 35 HIS HA 1 36 ASP H 3.500 3.000 4.000 3.285 2.881 3.556 0.119 14 0 "[ . 1 . 2]" 1
171 1 35 HIS QB 1 36 ASP H 3.500 3.000 4.500 3.323 2.734 3.842 0.266 18 0 "[ . 1 . 2]" 1
172 1 36 ASP H 1 36 ASP HA 3.000 2.500 3.500 2.777 2.310 2.934 0.190 7 0 "[ . 1 . 2]" 1
173 1 36 ASP H 1 36 ASP QB 3.000 2.500 4.000 2.565 2.305 3.385 0.195 11 0 "[ . 1 . 2]" 1
174 1 36 ASP HA 1 37 LYS H 3.500 3.000 4.000 3.351 2.882 3.543 0.118 7 0 "[ . 1 . 2]" 1
175 1 36 ASP HA 1 38 LYS H 4.200 3.700 4.700 3.903 3.546 4.252 0.154 9 0 "[ . 1 . 2]" 1
176 1 36 ASP HA 1 39 GLU H 3.500 3.000 4.000 3.413 3.257 3.948 . 0 0 "[ . 1 . 2]" 1
177 1 36 ASP QB 1 37 LYS H 3.500 3.000 4.500 3.235 2.752 3.884 0.248 11 0 "[ . 1 . 2]" 1
178 1 37 LYS H 1 37 LYS HA 3.000 2.500 3.500 2.823 2.813 2.854 . 0 0 "[ . 1 . 2]" 1
179 1 37 LYS H 1 37 LYS QB 3.000 2.500 4.000 2.393 2.303 2.472 0.197 15 0 "[ . 1 . 2]" 1
180 1 37 LYS HA 1 38 LYS H 3.500 3.000 4.000 3.526 3.456 3.559 . 0 0 "[ . 1 . 2]" 1
181 1 37 LYS QB 1 38 LYS H 3.500 3.000 4.500 2.964 2.731 3.610 0.269 14 0 "[ . 1 . 2]" 1
182 1 38 LYS H 1 38 LYS HA 3.000 2.500 3.500 2.821 2.799 2.839 . 0 0 "[ . 1 . 2]" 1
183 1 38 LYS H 1 38 LYS QB 3.000 2.500 4.000 2.383 2.294 2.454 0.206 12 0 "[ . 1 . 2]" 1
184 1 38 LYS HA 1 39 GLU H 3.500 3.000 4.000 3.524 3.421 3.548 . 0 0 "[ . 1 . 2]" 1
185 1 38 LYS QB 1 39 GLU H 3.500 3.000 4.500 2.827 2.743 3.707 0.257 11 0 "[ . 1 . 2]" 1
186 1 39 GLU H 1 39 GLU HA 3.000 2.500 3.500 2.826 2.810 2.844 . 0 0 "[ . 1 . 2]" 1
187 1 39 GLU H 1 39 GLU QB 3.000 2.500 4.000 2.373 2.294 2.444 0.206 2 0 "[ . 1 . 2]" 1
188 1 39 GLU HA 1 40 ALA H 3.500 3.000 4.000 3.513 3.438 3.547 . 0 0 "[ . 1 . 2]" 1
189 1 39 GLU QB 1 40 ALA H 3.500 3.000 4.500 2.853 2.742 3.647 0.258 13 0 "[ . 1 . 2]" 1
190 1 40 ALA H 1 40 ALA HA 3.000 2.500 3.500 2.826 2.806 2.908 . 0 0 "[ . 1 . 2]" 1
191 1 40 ALA H 1 40 ALA MB 3.000 2.500 4.000 2.274 2.260 2.304 0.240 12 0 "[ . 1 . 2]" 1
192 1 40 ALA HA 1 41 GLU H 3.500 3.000 4.000 3.482 3.427 3.543 . 0 0 "[ . 1 . 2]" 1
193 1 40 ALA HA 1 43 LYS H 3.500 3.000 4.000 3.426 3.264 3.947 . 0 0 "[ . 1 . 2]" 1
194 1 40 ALA MB 1 41 GLU H 3.500 3.000 4.500 2.871 2.731 3.008 0.269 12 0 "[ . 1 . 2]" 1
195 1 41 GLU H 1 41 GLU HA 3.000 2.500 3.500 2.823 2.803 2.838 . 0 0 "[ . 1 . 2]" 1
196 1 41 GLU H 1 41 GLU QB 3.000 2.500 4.000 2.376 2.303 2.448 0.197 20 0 "[ . 1 . 2]" 1
197 1 41 GLU H 1 41 GLU QG 3.000 . 4.000 2.870 2.154 4.066 0.066 3 0 "[ . 1 . 2]" 1
198 1 41 GLU HA 1 42 ARG H 3.500 3.000 4.000 3.511 3.395 3.576 . 0 0 "[ . 1 . 2]" 1
199 1 41 GLU QB 1 42 ARG H 3.500 3.000 4.500 2.926 2.733 3.703 0.267 15 0 "[ . 1 . 2]" 1
200 1 42 ARG H 1 42 ARG HA 3.000 2.500 3.500 2.820 2.796 2.857 . 0 0 "[ . 1 . 2]" 1
201 1 42 ARG H 1 42 ARG QB 3.000 2.500 4.000 2.368 2.290 2.572 0.210 17 0 "[ . 1 . 2]" 1
202 1 42 ARG HA 1 43 LYS H 3.500 3.000 4.000 3.534 3.473 3.549 . 0 0 "[ . 1 . 2]" 1
203 1 42 ARG HA 1 45 LEU H 4.400 3.900 4.900 3.825 3.737 3.868 0.163 5 0 "[ . 1 . 2]" 1
204 1 42 ARG QB 1 43 LYS H 3.500 3.000 4.500 2.800 2.735 3.588 0.265 19 0 "[ . 1 . 2]" 1
205 1 43 LYS H 1 43 LYS HA 3.000 2.500 3.500 2.838 2.802 2.859 . 0 0 "[ . 1 . 2]" 1
206 1 43 LYS H 1 43 LYS QB 3.000 2.500 4.000 2.382 2.286 2.462 0.214 5 0 "[ . 1 . 2]" 1
207 1 43 LYS HA 1 44 ALA H 3.500 3.000 4.000 3.465 3.429 3.544 . 0 0 "[ . 1 . 2]" 1
208 1 43 LYS QB 1 44 ALA H 3.500 3.000 4.500 3.020 2.778 3.680 0.222 3 0 "[ . 1 . 2]" 1
209 1 44 ALA H 1 44 ALA HA 3.000 2.500 3.500 2.819 2.808 2.825 . 0 0 "[ . 1 . 2]" 1
210 1 44 ALA H 1 44 ALA MB 3.000 2.500 4.000 2.277 2.268 2.283 0.232 5 0 "[ . 1 . 2]" 1
211 1 44 ALA HA 1 45 LEU H 3.500 3.000 4.000 3.457 3.428 3.485 . 0 0 "[ . 1 . 2]" 1
212 1 44 ALA HA 1 47 ASP H 3.500 3.000 4.000 3.405 3.238 3.784 . 0 0 "[ . 1 . 2]" 1
213 1 44 ALA MB 1 45 LEU H 3.500 3.000 4.500 2.912 2.852 2.967 0.148 19 0 "[ . 1 . 2]" 1
214 1 45 LEU H 1 45 LEU HA 3.000 2.500 3.500 2.832 2.815 2.867 . 0 0 "[ . 1 . 2]" 1
215 1 45 LEU H 1 45 LEU QB 3.000 2.500 4.000 2.376 2.299 2.444 0.201 18 0 "[ . 1 . 2]" 1
216 1 45 LEU H 1 46 GLU H 2.800 2.300 3.300 2.623 2.481 2.706 . 0 0 "[ . 1 . 2]" 1
217 1 45 LEU HA 1 46 GLU H 3.500 3.000 4.000 3.510 3.417 3.551 . 0 0 "[ . 1 . 2]" 1
218 1 45 LEU HA 1 48 LYS H 3.500 3.000 4.000 3.420 3.337 3.695 . 0 0 "[ . 1 . 2]" 1
219 1 45 LEU QB 1 46 GLU H 3.500 3.000 4.500 2.823 2.730 3.045 0.270 13 0 "[ . 1 . 2]" 1
220 1 46 GLU H 1 46 GLU HA 3.000 2.500 3.500 2.823 2.816 2.837 . 0 0 "[ . 1 . 2]" 1
221 1 46 GLU H 1 46 GLU QB 3.000 2.500 4.000 2.355 2.295 2.433 0.205 11 0 "[ . 1 . 2]" 1
222 1 46 GLU H 1 46 GLU QG 3.000 . 4.000 3.144 2.175 4.063 0.063 3 0 "[ . 1 . 2]" 1
223 1 46 GLU HA 1 47 ASP H 3.500 3.000 4.000 3.536 3.482 3.556 . 0 0 "[ . 1 . 2]" 1
224 1 46 GLU QB 1 47 ASP H 3.500 3.000 4.500 2.775 2.743 2.933 0.257 15 0 "[ . 1 . 2]" 1
225 1 47 ASP H 1 47 ASP HA 3.000 2.500 3.500 2.825 2.811 2.856 . 0 0 "[ . 1 . 2]" 1
226 1 47 ASP H 1 47 ASP QB 3.000 2.500 4.000 2.395 2.305 2.518 0.195 20 0 "[ . 1 . 2]" 1
227 1 47 ASP HA 1 48 LYS H 3.500 3.000 4.000 3.507 3.391 3.543 . 0 0 "[ . 1 . 2]" 1
228 1 47 ASP QB 1 48 LYS H 3.500 3.000 4.500 2.935 2.745 3.732 0.255 7 0 "[ . 1 . 2]" 1
229 1 48 LYS H 1 48 LYS HA 3.000 2.500 3.500 2.607 2.308 2.965 0.192 18 0 "[ . 1 . 2]" 1
230 1 48 LYS H 1 48 LYS QB 3.000 2.500 4.000 2.789 2.296 3.330 0.204 2 0 "[ . 1 . 2]" 1
231 1 48 LYS HA 1 49 LEU H 3.500 3.000 4.000 3.168 2.378 3.552 0.622 9 1 "[ . +1 . 2]" 1
232 1 48 LYS QB 1 49 LEU H 3.500 3.000 4.500 3.287 2.741 3.891 0.259 8 0 "[ . 1 . 2]" 1
233 1 49 LEU H 1 49 LEU HA 3.000 2.500 3.500 2.737 2.318 2.939 0.182 4 0 "[ . 1 . 2]" 1
234 1 49 LEU H 1 49 LEU QB 3.000 2.500 4.000 2.565 2.253 3.373 0.247 18 0 "[ . 1 . 2]" 1
235 1 49 LEU HA 1 50 ALA H 3.500 3.000 4.000 3.395 2.935 3.550 0.065 4 0 "[ . 1 . 2]" 1
236 1 49 LEU QB 1 50 ALA H 3.500 3.000 4.500 3.028 2.739 3.794 0.261 11 0 "[ . 1 . 2]" 1
237 1 50 ALA H 1 50 ALA HA 3.000 2.500 3.500 2.670 2.314 2.829 0.186 3 0 "[ . 1 . 2]" 1
238 1 50 ALA H 1 50 ALA MB 3.000 2.500 4.000 2.454 2.262 2.896 0.238 18 0 "[ . 1 . 2]" 1
239 1 50 ALA HA 1 51 ASP H 3.500 3.000 4.000 3.346 2.912 3.548 0.088 6 0 "[ . 1 . 2]" 1
240 1 50 ALA MB 1 51 ASP H 3.500 3.000 4.500 3.044 2.733 3.654 0.267 10 0 "[ . 1 . 2]" 1
241 1 51 ASP H 1 51 ASP HA 3.000 2.500 3.500 2.684 2.317 2.922 0.183 18 0 "[ . 1 . 2]" 1
242 1 51 ASP H 1 51 ASP QB 3.000 2.500 4.000 2.595 2.306 3.276 0.194 4 0 "[ . 1 . 2]" 1
243 1 51 ASP HA 1 52 TYR H 3.500 3.000 4.000 3.298 2.855 3.555 0.145 16 0 "[ . 1 . 2]" 1
244 1 51 ASP QB 1 52 TYR H 3.500 3.000 4.500 3.261 2.745 3.907 0.255 11 0 "[ . 1 . 2]" 1
245 1 52 TYR H 1 52 TYR HA 3.000 2.500 3.500 2.729 2.319 2.915 0.181 3 0 "[ . 1 . 2]" 1
246 1 52 TYR H 1 52 TYR QB 3.000 2.500 4.000 2.750 2.318 2.906 0.182 19 0 "[ . 1 . 2]" 1
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