NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653994 |
6uz4   |
30686 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6uz4
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 225
_Distance_constraint_stats_list.Viol_count 359
_Distance_constraint_stats_list.Viol_total 973.485
_Distance_constraint_stats_list.Viol_max 0.891
_Distance_constraint_stats_list.Viol_rms 0.0505
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0108
_Distance_constraint_stats_list.Viol_average_violations_only 0.1356
_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
2 2 SER 0.124 0.124 12 0 "[ . 1 . 2]"
2 3 ALA 0.604 0.171 14 0 "[ . 1 . 2]"
2 4 GLY 3.799 0.326 20 0 "[ . 1 . 2]"
2 5 LEU 4.404 0.326 20 0 "[ . 1 . 2]"
2 6 GLN 2.701 0.351 11 0 "[ . 1 . 2]"
2 7 GLU 2.112 0.449 18 0 "[ . 1 . 2]"
2 8 LYS 3.947 0.492 8 0 "[ . 1 . 2]"
2 9 GLU 5.590 0.492 8 0 "[ . 1 . 2]"
2 10 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
2 11 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 12 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 13 GLU 0.234 0.118 1 0 "[ . 1 . 2]"
2 14 ASP 0.007 0.007 14 0 "[ . 1 . 2]"
2 15 LEU 0.643 0.211 8 0 "[ . 1 . 2]"
2 16 LYS 2.325 0.229 12 0 "[ . 1 . 2]"
2 17 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
2 18 ALA 0.075 0.038 2 0 "[ . 1 . 2]"
2 19 GLU 6.719 0.518 2 2 "[ + *. 1 . 2]"
2 20 LEU 3.265 0.392 14 0 "[ . 1 . 2]"
2 21 LYS 0.850 0.203 8 0 "[ . 1 . 2]"
2 22 ARG 1.510 0.203 8 0 "[ . 1 . 2]"
2 23 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 24 ASN 0.096 0.066 7 0 "[ . 1 . 2]"
2 25 GLU 0.096 0.066 7 0 "[ . 1 . 2]"
2 26 GLU 0.020 0.020 20 0 "[ . 1 . 2]"
2 27 ARG 3.767 0.438 20 0 "[ . 1 . 2]"
2 28 HIS 0.689 0.145 20 0 "[ . 1 . 2]"
2 29 ASP 4.476 0.438 20 0 "[ . 1 . 2]"
2 30 HIS 0.039 0.039 17 0 "[ . 1 . 2]"
2 31 ASP 0.056 0.056 1 0 "[ . 1 . 2]"
2 32 LYS 0.378 0.090 20 0 "[ . 1 . 2]"
2 33 ARG 0.378 0.090 20 0 "[ . 1 . 2]"
2 34 GLU 0.037 0.016 13 0 "[ . 1 . 2]"
2 35 ALA 0.021 0.014 12 0 "[ . 1 . 2]"
2 36 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 37 ARG 1.834 0.349 16 0 "[ . 1 . 2]"
2 38 LYS 4.584 0.891 14 1 "[ . 1 +. 2]"
2 39 ALA 1.712 0.235 13 0 "[ . 1 . 2]"
2 40 LEU 0.218 0.049 7 0 "[ . 1 . 2]"
2 41 GLU 3.684 0.718 14 1 "[ . 1 +. 2]"
2 42 ASP 0.511 0.164 17 0 "[ . 1 . 2]"
2 43 LYS 0.511 0.164 17 0 "[ . 1 . 2]"
2 44 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 45 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 46 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
2 47 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 48 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
2 49 GLU 5.202 0.569 10 2 "[ . + . -2]"
2 50 HIS 5.202 0.569 10 2 "[ . + . -2]"
2 51 LEU 0.535 0.147 20 0 "[ . 1 . 2]"
2 52 ASP 0.346 0.136 11 0 "[ . 1 . 2]"
2 53 GLY 0.274 0.136 11 0 "[ . 1 . 2]"
2 54 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 55 LEU 0.014 0.007 3 0 "[ . 1 . 2]"
2 56 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
2 57 TYR 0.000 0.000 . 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 2 2 SER HA 2 3 ALA H 3.500 3.000 4.000 3.431 2.876 3.577 0.124 12 0 "[ . 1 . 2]" 1
2 2 2 SER QB 2 3 ALA H 3.500 2.500 4.500 3.088 2.614 4.021 . 0 0 "[ . 1 . 2]" 1
3 2 3 ALA H 2 3 ALA MB 2.500 . 3.500 2.296 2.234 2.468 . 0 0 "[ . 1 . 2]" 1
4 2 3 ALA H 2 5 LEU H 4.200 2.200 5.000 4.072 3.383 4.614 . 0 0 "[ . 1 . 2]" 1
5 2 3 ALA HA 2 4 GLY H 3.500 3.000 4.000 3.494 3.371 3.577 . 0 0 "[ . 1 . 2]" 1
6 2 3 ALA MB 2 4 GLY H 3.500 2.500 4.500 2.696 2.329 3.079 0.171 14 0 "[ . 1 . 2]" 1
7 2 4 GLY H 2 4 GLY QA 2.500 . 3.000 2.245 2.215 2.308 . 0 0 "[ . 1 . 2]" 1
8 2 4 GLY QA 2 5 LEU H 3.500 3.000 4.000 2.834 2.674 2.909 0.326 20 0 "[ . 1 . 2]" 1
9 2 5 LEU H 2 5 LEU HA 2.500 . 3.000 2.857 2.792 2.948 . 0 0 "[ . 1 . 2]" 1
10 2 5 LEU H 2 5 LEU QB 2.500 . 3.500 2.242 2.085 2.621 . 0 0 "[ . 1 . 2]" 1
11 2 5 LEU H 2 5 LEU MD1 4.500 2.500 5.000 3.437 2.273 4.223 0.227 7 0 "[ . 1 . 2]" 1
12 2 5 LEU H 2 5 LEU HG 3.500 2.500 4.500 4.335 3.736 4.544 0.044 3 0 "[ . 1 . 2]" 1
13 2 5 LEU HA 2 6 GLN H 3.500 . 5.000 3.506 3.369 3.576 . 0 0 "[ . 1 . 2]" 1
14 2 5 LEU QB 2 6 GLN H 3.500 2.500 4.500 2.664 2.254 3.142 0.246 14 0 "[ . 1 . 2]" 1
15 2 5 LEU MD1 2 6 GLN H 4.500 2.500 5.000 4.512 3.863 4.870 . 0 0 "[ . 1 . 2]" 1
16 2 6 GLN H 2 6 GLN QB 2.500 . 3.500 2.409 2.135 2.679 . 0 0 "[ . 1 . 2]" 1
17 2 6 GLN H 2 6 GLN QG 3.500 2.500 4.500 2.507 2.149 3.554 0.351 11 0 "[ . 1 . 2]" 1
18 2 6 GLN HA 2 7 GLU H 3.500 . 5.000 3.488 3.419 3.541 . 0 0 "[ . 1 . 2]" 1
19 2 6 GLN QG 2 7 GLU H 4.500 2.500 5.000 4.214 3.833 4.579 . 0 0 "[ . 1 . 2]" 1
20 2 7 GLU H 2 7 GLU HA 2.500 . 3.000 2.842 2.795 2.887 . 0 0 "[ . 1 . 2]" 1
21 2 7 GLU H 2 7 GLU QB 2.500 . 3.500 2.446 2.252 2.681 . 0 0 "[ . 1 . 2]" 1
22 2 7 GLU H 2 7 GLU QG 3.500 2.500 4.500 2.478 2.051 2.871 0.449 18 0 "[ . 1 . 2]" 1
23 2 7 GLU HA 2 8 LYS H 3.500 . 5.000 3.432 3.350 3.517 . 0 0 "[ . 1 . 2]" 1
24 2 7 GLU QB 2 8 LYS H 3.500 2.500 4.500 2.961 2.554 3.194 . 0 0 "[ . 1 . 2]" 1
25 2 7 GLU QG 2 8 LYS H 4.500 2.500 5.000 4.267 3.899 4.496 . 0 0 "[ . 1 . 2]" 1
26 2 8 LYS H 2 8 LYS HA 2.500 . 3.000 2.874 2.815 2.905 . 0 0 "[ . 1 . 2]" 1
27 2 8 LYS H 2 8 LYS QB 2.500 . 3.500 2.339 2.239 2.476 . 0 0 "[ . 1 . 2]" 1
28 2 8 LYS H 2 8 LYS QG 3.500 2.500 4.500 2.676 2.332 4.010 0.168 11 0 "[ . 1 . 2]" 1
29 2 8 LYS HA 2 9 GLU H 3.500 3.000 4.000 3.484 3.387 3.550 . 0 0 "[ . 1 . 2]" 1
30 2 8 LYS QB 2 9 GLU H 3.500 2.500 4.500 2.730 2.430 3.077 0.070 13 0 "[ . 1 . 2]" 1
31 2 8 LYS QE 2 9 GLU H 4.500 . 5.000 5.096 4.280 5.492 0.492 8 0 "[ . 1 . 2]" 1
32 2 8 LYS QG 2 9 GLU H 4.500 2.500 5.000 4.175 3.951 4.345 . 0 0 "[ . 1 . 2]" 1
33 2 9 GLU H 2 9 GLU HA 2.500 . 3.000 2.858 2.821 2.903 . 0 0 "[ . 1 . 2]" 1
34 2 9 GLU H 2 9 GLU QB 2.500 . 3.500 2.382 2.198 2.512 . 0 0 "[ . 1 . 2]" 1
35 2 9 GLU H 2 9 GLU QG 3.500 2.500 4.500 2.420 2.233 2.835 0.267 11 0 "[ . 1 . 2]" 1
36 2 9 GLU HA 2 10 ARG H 3.500 3.000 4.000 3.515 3.440 3.564 . 0 0 "[ . 1 . 2]" 1
37 2 9 GLU QG 2 10 ARG H 4.500 2.500 5.000 4.101 3.902 4.332 . 0 0 "[ . 1 . 2]" 1
38 2 10 ARG H 2 10 ARG HA 2.500 . 3.000 2.267 2.258 2.279 . 0 0 "[ . 1 . 2]" 1
39 2 10 ARG H 2 10 ARG QB 2.500 . 3.500 3.308 3.221 3.360 . 0 0 "[ . 1 . 2]" 1
40 2 10 ARG H 2 10 ARG QD 4.500 2.500 5.000 3.883 3.022 4.546 . 0 0 "[ . 1 . 2]" 1
41 2 10 ARG H 2 10 ARG QG 3.500 2.500 4.500 2.904 2.677 3.542 . 0 0 "[ . 1 . 2]" 1
42 2 10 ARG QB 2 11 GLU H 3.500 2.500 4.500 3.591 3.112 3.805 . 0 0 "[ . 1 . 2]" 1
43 2 11 GLU H 2 11 GLU HA 2.500 . 3.000 2.265 2.255 2.275 . 0 0 "[ . 1 . 2]" 1
44 2 11 GLU H 2 11 GLU QB 2.500 . 3.500 3.269 3.157 3.377 . 0 0 "[ . 1 . 2]" 1
45 2 12 LEU HA 2 13 GLU H 3.500 . 5.000 3.477 3.362 3.549 . 0 0 "[ . 1 . 2]" 1
46 2 12 LEU QB 2 13 GLU H 3.500 2.500 4.500 2.761 2.502 3.108 . 0 0 "[ . 1 . 2]" 1
47 2 13 GLU H 2 13 GLU QB 2.500 . 3.500 2.157 2.013 2.650 . 0 0 "[ . 1 . 2]" 1
48 2 13 GLU H 2 13 GLU QG 3.500 2.500 4.500 3.533 2.382 3.981 0.118 1 0 "[ . 1 . 2]" 1
49 2 13 GLU HA 2 14 ASP H 3.500 3.000 4.000 3.477 3.425 3.537 . 0 0 "[ . 1 . 2]" 1
50 2 13 GLU HA 2 16 LYS H 3.400 2.900 3.900 3.364 3.205 3.611 . 0 0 "[ . 1 . 2]" 1
51 2 13 GLU QB 2 14 ASP H 3.500 2.500 4.500 2.886 2.493 3.075 0.007 14 0 "[ . 1 . 2]" 1
52 2 13 GLU QG 2 14 ASP H 4.500 2.500 5.000 4.583 4.167 4.727 . 0 0 "[ . 1 . 2]" 1
53 2 14 ASP HA 2 16 LYS H 4.400 2.400 5.000 4.384 4.003 4.686 . 0 0 "[ . 1 . 2]" 1
54 2 15 LEU H 2 15 LEU QB 2.500 . 3.500 2.300 2.088 2.560 . 0 0 "[ . 1 . 2]" 1
55 2 15 LEU QB 2 16 LYS H 3.500 2.500 4.500 2.657 2.446 2.911 0.054 17 0 "[ . 1 . 2]" 1
56 2 15 LEU HG 2 16 LYS H 4.500 2.500 5.000 4.687 3.994 5.211 0.211 8 0 "[ . 1 . 2]" 1
57 2 16 LYS H 2 16 LYS HA 2.500 . 3.000 2.830 2.806 2.881 . 0 0 "[ . 1 . 2]" 1
58 2 16 LYS H 2 16 LYS QB 2.500 . 3.500 2.332 2.234 2.411 . 0 0 "[ . 1 . 2]" 1
59 2 16 LYS H 2 16 LYS QD 4.500 2.500 5.000 3.601 3.178 4.638 . 0 0 "[ . 1 . 2]" 1
60 2 16 LYS H 2 16 LYS QG 3.500 2.500 4.500 2.515 2.271 3.970 0.229 12 0 "[ . 1 . 2]" 1
61 2 16 LYS HA 2 17 ASP H 3.500 3.000 4.000 3.479 3.404 3.521 . 0 0 "[ . 1 . 2]" 1
62 2 16 LYS QB 2 17 ASP H 3.500 2.500 4.500 2.839 2.672 3.033 . 0 0 "[ . 1 . 2]" 1
63 2 17 ASP H 2 17 ASP QB 2.500 . 3.500 2.212 2.082 2.342 . 0 0 "[ . 1 . 2]" 1
64 2 17 ASP HA 2 18 ALA H 3.500 3.000 4.000 3.496 3.411 3.520 . 0 0 "[ . 1 . 2]" 1
65 2 17 ASP QB 2 18 ALA H 3.500 2.500 4.500 2.723 2.549 3.051 . 0 0 "[ . 1 . 2]" 1
66 2 18 ALA H 2 18 ALA HA 2.500 . 3.000 2.827 2.795 2.860 . 0 0 "[ . 1 . 2]" 1
67 2 18 ALA H 2 18 ALA MB 2.500 . 3.500 2.234 2.208 2.253 . 0 0 "[ . 1 . 2]" 1
68 2 18 ALA MB 2 19 GLU H 3.500 2.500 4.500 2.671 2.462 2.844 0.038 2 0 "[ . 1 . 2]" 1
69 2 19 GLU H 2 19 GLU HA 2.500 . 3.000 2.791 2.760 2.829 . 0 0 "[ . 1 . 2]" 1
70 2 19 GLU H 2 19 GLU QB 2.500 . 3.500 2.449 2.337 2.581 . 0 0 "[ . 1 . 2]" 1
71 2 19 GLU H 2 19 GLU QG 3.500 2.500 4.500 2.244 1.982 3.039 0.518 2 2 "[ + *. 1 . 2]" 1
72 2 19 GLU HA 2 20 LEU H 3.500 3.000 4.000 3.532 3.487 3.554 . 0 0 "[ . 1 . 2]" 1
73 2 19 GLU QB 2 20 LEU H 3.500 2.500 4.500 2.485 2.354 2.719 0.146 16 0 "[ . 1 . 2]" 1
74 2 19 GLU QG 2 20 LEU H 4.500 2.500 5.000 4.071 3.898 4.420 . 0 0 "[ . 1 . 2]" 1
75 2 20 LEU H 2 20 LEU HA 2.500 . 3.000 2.875 2.857 2.903 . 0 0 "[ . 1 . 2]" 1
76 2 20 LEU H 2 20 LEU QB 2.500 . 3.500 2.410 2.227 2.544 . 0 0 "[ . 1 . 2]" 1
77 2 20 LEU H 2 20 LEU MD1 4.500 2.500 5.000 3.530 3.307 3.890 . 0 0 "[ . 1 . 2]" 1
78 2 20 LEU H 2 20 LEU HG 3.500 2.500 4.500 2.424 2.108 2.840 0.392 14 0 "[ . 1 . 2]" 1
79 2 20 LEU QB 2 21 LYS H 3.500 2.500 4.500 2.882 2.718 3.006 . 0 0 "[ . 1 . 2]" 1
80 2 20 LEU MD1 2 21 LYS H 4.500 2.500 5.000 4.698 4.327 4.987 . 0 0 "[ . 1 . 2]" 1
81 2 21 LYS H 2 21 LYS HA 2.500 . 3.000 2.837 2.781 2.870 . 0 0 "[ . 1 . 2]" 1
82 2 21 LYS HA 2 22 ARG H 3.500 3.000 4.000 3.543 3.516 3.569 . 0 0 "[ . 1 . 2]" 1
83 2 21 LYS QB 2 22 ARG H 3.500 2.500 4.500 2.493 2.297 2.651 0.203 8 0 "[ . 1 . 2]" 1
84 2 21 LYS QG 2 22 ARG H 4.500 2.500 5.000 3.755 3.419 4.080 . 0 0 "[ . 1 . 2]" 1
85 2 22 ARG H 2 22 ARG HA 2.500 . 3.000 2.858 2.810 2.902 . 0 0 "[ . 1 . 2]" 1
86 2 22 ARG H 2 22 ARG QB 2.500 . 3.500 2.269 2.086 2.407 . 0 0 "[ . 1 . 2]" 1
87 2 22 ARG H 2 22 ARG QG 3.500 2.500 4.500 2.728 2.351 3.878 0.149 15 0 "[ . 1 . 2]" 1
88 2 23 LEU H 2 23 LEU HA 2.500 . 3.000 2.262 2.256 2.268 . 0 0 "[ . 1 . 2]" 1
89 2 23 LEU H 2 23 LEU MD1 4.500 2.500 5.000 3.627 3.297 3.821 . 0 0 "[ . 1 . 2]" 1
90 2 23 LEU HA 2 24 ASN H 3.500 . 5.000 3.013 2.788 3.274 . 0 0 "[ . 1 . 2]" 1
91 2 23 LEU QB 2 24 ASN H 3.500 2.500 4.500 3.682 3.368 3.865 . 0 0 "[ . 1 . 2]" 1
92 2 23 LEU MD1 2 24 ASN H 4.500 2.500 5.000 4.658 4.418 4.961 . 0 0 "[ . 1 . 2]" 1
93 2 24 ASN H 2 24 ASN QB 2.500 . 3.500 3.189 3.001 3.349 . 0 0 "[ . 1 . 2]" 1
94 2 24 ASN H 2 25 GLU QB 3.500 2.500 4.500 4.457 4.284 4.566 0.066 7 0 "[ . 1 . 2]" 1
95 2 24 ASN QB 2 25 GLU H 3.500 2.500 4.500 3.823 3.743 3.891 . 0 0 "[ . 1 . 2]" 1
96 2 25 GLU H 2 25 GLU HA 2.500 . 3.000 2.804 2.776 2.918 . 0 0 "[ . 1 . 2]" 1
97 2 25 GLU H 2 25 GLU QB 2.500 . 3.500 2.226 2.137 2.307 . 0 0 "[ . 1 . 2]" 1
98 2 25 GLU H 2 25 GLU QG 3.500 2.500 4.500 3.946 3.853 4.010 . 0 0 "[ . 1 . 2]" 1
99 2 26 GLU HA 2 27 ARG H 3.500 3.000 4.000 3.548 3.531 3.561 . 0 0 "[ . 1 . 2]" 1
100 2 26 GLU QB 2 28 HIS H 4.500 . 5.000 4.708 4.445 4.953 . 0 0 "[ . 1 . 2]" 1
101 2 26 GLU QB 2 29 ASP H 4.500 . 5.000 4.870 4.761 5.020 0.020 20 0 "[ . 1 . 2]" 1
102 2 27 ARG H 2 27 ARG HA 2.500 . 3.000 2.720 2.689 2.754 . 0 0 "[ . 1 . 2]" 1
103 2 27 ARG H 2 27 ARG QB 2.500 . 3.500 2.171 2.055 2.253 . 0 0 "[ . 1 . 2]" 1
104 2 27 ARG H 2 27 ARG QG 3.500 2.500 4.500 3.674 2.695 3.982 . 0 0 "[ . 1 . 2]" 1
105 2 27 ARG H 2 29 ASP QB 4.500 . 5.000 5.175 4.849 5.438 0.438 20 0 "[ . 1 . 2]" 1
106 2 27 ARG HA 2 28 HIS H 3.500 3.000 4.000 3.546 3.517 3.569 . 0 0 "[ . 1 . 2]" 1
107 2 27 ARG HA 2 29 ASP H 4.400 2.400 5.000 4.597 4.454 4.850 . 0 0 "[ . 1 . 2]" 1
108 2 27 ARG QG 2 28 HIS H 4.500 2.500 5.000 3.965 3.392 4.451 . 0 0 "[ . 1 . 2]" 1
109 2 28 HIS H 2 28 HIS HA 2.500 . 3.000 2.823 2.799 2.857 . 0 0 "[ . 1 . 2]" 1
110 2 28 HIS H 2 28 HIS QB 2.500 . 3.500 2.231 2.092 2.271 . 0 0 "[ . 1 . 2]" 1
111 2 28 HIS H 2 29 ASP H 2.800 2.300 3.300 2.704 2.582 2.784 . 0 0 "[ . 1 . 2]" 1
112 2 28 HIS H 2 29 ASP QB 3.500 2.500 4.500 4.432 4.217 4.544 0.044 10 0 "[ . 1 . 2]" 1
113 2 28 HIS HA 2 29 ASP H 3.500 3.000 4.000 3.553 3.526 3.575 . 0 0 "[ . 1 . 2]" 1
114 2 28 HIS HA 2 31 ASP H 3.400 2.900 3.900 3.548 3.302 3.734 . 0 0 "[ . 1 . 2]" 1
115 2 28 HIS QB 2 29 ASP H 3.500 2.500 4.500 2.490 2.355 2.604 0.145 20 0 "[ . 1 . 2]" 1
116 2 29 ASP H 2 29 ASP HA 2.500 . 3.000 2.822 2.787 2.842 . 0 0 "[ . 1 . 2]" 1
117 2 29 ASP H 2 29 ASP QB 2.500 . 3.500 2.205 2.086 2.280 . 0 0 "[ . 1 . 2]" 1
118 2 29 ASP H 2 30 HIS H 2.800 2.300 3.300 2.620 2.527 2.722 . 0 0 "[ . 1 . 2]" 1
119 2 29 ASP QB 2 30 HIS H 3.500 2.500 4.500 2.739 2.576 2.962 . 0 0 "[ . 1 . 2]" 1
120 2 30 HIS H 2 30 HIS QB 2.500 . 3.500 2.168 2.045 2.423 . 0 0 "[ . 1 . 2]" 1
121 2 30 HIS H 2 31 ASP H 2.800 2.300 3.300 2.640 2.532 2.764 . 0 0 "[ . 1 . 2]" 1
122 2 30 HIS H 2 33 ARG H 4.500 . 5.000 4.829 4.663 5.039 0.039 17 0 "[ . 1 . 2]" 1
123 2 30 HIS HA 2 32 LYS H 4.400 2.400 5.000 4.300 4.019 4.617 . 0 0 "[ . 1 . 2]" 1
124 2 30 HIS QB 2 31 ASP H 3.500 2.500 4.500 2.725 2.531 2.889 . 0 0 "[ . 1 . 2]" 1
125 2 31 ASP H 2 31 ASP HA 2.500 . 3.000 2.840 2.820 2.861 . 0 0 "[ . 1 . 2]" 1
126 2 31 ASP QB 2 32 LYS H 3.500 2.500 4.500 2.658 2.444 2.763 0.056 1 0 "[ . 1 . 2]" 1
127 2 32 LYS H 2 32 LYS HA 2.500 . 3.000 2.805 2.776 2.840 . 0 0 "[ . 1 . 2]" 1
128 2 32 LYS H 2 32 LYS QB 2.500 . 3.500 2.192 2.057 2.226 . 0 0 "[ . 1 . 2]" 1
129 2 32 LYS H 2 32 LYS QD 4.500 2.500 5.000 4.441 3.645 4.791 . 0 0 "[ . 1 . 2]" 1
130 2 32 LYS HA 2 33 ARG H 3.500 3.000 4.000 3.527 3.500 3.554 . 0 0 "[ . 1 . 2]" 1
131 2 32 LYS QB 2 33 ARG H 3.500 2.500 4.500 2.598 2.410 2.987 0.090 20 0 "[ . 1 . 2]" 1
132 2 32 LYS QE 2 33 ARG H 4.500 . 5.000 4.600 4.149 5.056 0.056 2 0 "[ . 1 . 2]" 1
133 2 32 LYS QG 2 33 ARG H 4.500 2.500 5.000 3.653 3.444 4.048 . 0 0 "[ . 1 . 2]" 1
134 2 33 ARG H 2 33 ARG HA 2.500 . 3.000 2.838 2.817 2.880 . 0 0 "[ . 1 . 2]" 1
135 2 33 ARG H 2 33 ARG QB 2.500 . 3.500 2.228 2.193 2.268 . 0 0 "[ . 1 . 2]" 1
136 2 33 ARG H 2 33 ARG QD 4.500 2.500 5.000 4.337 4.245 4.410 . 0 0 "[ . 1 . 2]" 1
137 2 33 ARG H 2 33 ARG QG 3.500 2.500 4.500 3.960 3.916 3.987 . 0 0 "[ . 1 . 2]" 1
138 2 33 ARG HA 2 35 ALA H 4.400 2.400 5.000 4.147 3.798 4.503 . 0 0 "[ . 1 . 2]" 1
139 2 33 ARG QD 2 34 GLU H 4.500 2.500 5.000 4.666 4.369 5.016 0.016 13 0 "[ . 1 . 2]" 1
140 2 34 GLU H 2 34 GLU HA 2.500 . 3.000 2.818 2.803 2.844 . 0 0 "[ . 1 . 2]" 1
141 2 34 GLU H 2 34 GLU QB 2.500 . 3.500 2.176 2.080 2.255 . 0 0 "[ . 1 . 2]" 1
142 2 34 GLU QB 2 35 ALA H 3.500 2.500 4.500 2.740 2.486 3.008 0.014 12 0 "[ . 1 . 2]" 1
143 2 34 GLU QG 2 35 ALA H 4.500 2.500 5.000 4.102 3.621 4.559 . 0 0 "[ . 1 . 2]" 1
144 2 35 ALA H 2 35 ALA HA 2.500 . 3.000 2.810 2.782 2.829 . 0 0 "[ . 1 . 2]" 1
145 2 35 ALA H 2 35 ALA MB 2.500 . 3.500 2.229 2.201 2.249 . 0 0 "[ . 1 . 2]" 1
146 2 35 ALA HA 2 38 LYS H 3.400 2.900 3.900 3.498 3.237 3.749 . 0 0 "[ . 1 . 2]" 1
147 2 36 GLU HA 2 37 ARG H 3.500 . 5.000 3.489 3.436 3.529 . 0 0 "[ . 1 . 2]" 1
148 2 37 ARG H 2 37 ARG QB 2.500 . 3.500 2.214 2.050 2.346 . 0 0 "[ . 1 . 2]" 1
149 2 37 ARG H 2 37 ARG QG 3.500 2.500 4.500 2.761 2.453 3.469 0.047 6 0 "[ . 1 . 2]" 1
150 2 37 ARG QB 2 38 LYS H 3.500 2.500 4.500 2.581 2.473 2.698 0.027 3 0 "[ . 1 . 2]" 1
151 2 37 ARG QD 2 38 LYS H 4.500 2.500 5.000 5.060 4.642 5.349 0.349 16 0 "[ . 1 . 2]" 1
152 2 37 ARG QG 2 38 LYS H 4.500 2.500 5.000 4.261 4.099 4.539 . 0 0 "[ . 1 . 2]" 1
153 2 38 LYS H 2 38 LYS HA 2.500 . 3.000 2.828 2.799 2.859 . 0 0 "[ . 1 . 2]" 1
154 2 38 LYS H 2 38 LYS QB 2.500 . 3.500 2.231 2.155 2.393 . 0 0 "[ . 1 . 2]" 1
155 2 38 LYS H 2 38 LYS QE 4.500 . 5.000 4.542 3.943 5.891 0.891 14 1 "[ . 1 +. 2]" 1
156 2 38 LYS H 2 38 LYS QG 3.500 2.500 4.500 3.810 2.305 3.984 0.195 18 0 "[ . 1 . 2]" 1
157 2 38 LYS HA 2 39 ALA H 3.500 3.000 4.000 3.549 3.513 3.583 . 0 0 "[ . 1 . 2]" 1
158 2 38 LYS HA 2 40 LEU H 4.400 2.400 5.000 4.167 4.027 4.448 . 0 0 "[ . 1 . 2]" 1
159 2 38 LYS QB 2 39 ALA H 3.500 2.500 4.500 2.488 2.277 2.635 0.223 7 0 "[ . 1 . 2]" 1
160 2 38 LYS QD 2 39 ALA H 4.500 2.500 5.000 4.872 3.997 5.235 0.235 13 0 "[ . 1 . 2]" 1
161 2 38 LYS QG 2 39 ALA H 4.500 2.500 5.000 3.880 3.449 4.340 . 0 0 "[ . 1 . 2]" 1
162 2 39 ALA H 2 39 ALA HA 2.500 . 3.000 2.807 2.762 2.870 . 0 0 "[ . 1 . 2]" 1
163 2 39 ALA H 2 39 ALA MB 2.500 . 3.500 2.222 2.193 2.259 . 0 0 "[ . 1 . 2]" 1
164 2 39 ALA HA 2 40 LEU H 3.500 3.000 4.000 3.494 3.436 3.534 . 0 0 "[ . 1 . 2]" 1
165 2 39 ALA HA 2 42 ASP H 3.400 2.900 3.900 3.226 3.100 3.397 . 0 0 "[ . 1 . 2]" 1
166 2 40 LEU H 2 40 LEU HA 2.500 . 3.000 2.805 2.788 2.827 . 0 0 "[ . 1 . 2]" 1
167 2 40 LEU H 2 40 LEU QB 2.500 . 3.500 2.200 2.032 2.242 . 0 0 "[ . 1 . 2]" 1
168 2 40 LEU H 2 40 LEU MD1 4.500 2.500 5.000 3.951 3.152 4.293 . 0 0 "[ . 1 . 2]" 1
169 2 40 LEU H 2 40 LEU HG 3.500 2.500 4.500 4.477 4.291 4.549 0.049 7 0 "[ . 1 . 2]" 1
170 2 40 LEU QB 2 41 GLU H 3.500 2.500 4.500 2.611 2.476 2.804 0.024 11 0 "[ . 1 . 2]" 1
171 2 40 LEU MD1 2 41 GLU H 4.500 2.500 5.000 4.627 4.340 4.723 . 0 0 "[ . 1 . 2]" 1
172 2 40 LEU HG 2 41 GLU H 4.500 2.500 5.000 4.041 3.165 4.905 . 0 0 "[ . 1 . 2]" 1
173 2 41 GLU H 2 41 GLU HA 2.500 . 3.000 2.854 2.808 2.898 . 0 0 "[ . 1 . 2]" 1
174 2 41 GLU H 2 41 GLU QB 2.500 . 3.500 2.436 2.251 2.745 . 0 0 "[ . 1 . 2]" 1
175 2 41 GLU H 2 41 GLU QG 3.500 2.500 4.500 2.326 1.782 2.613 0.718 14 1 "[ . 1 +. 2]" 1
176 2 41 GLU HA 2 42 ASP H 3.500 3.000 4.000 3.487 3.428 3.542 . 0 0 "[ . 1 . 2]" 1
177 2 41 GLU QB 2 42 ASP H 3.500 2.500 4.500 2.740 2.569 2.985 . 0 0 "[ . 1 . 2]" 1
178 2 41 GLU QG 2 42 ASP H 4.500 2.500 5.000 4.060 3.472 4.313 . 0 0 "[ . 1 . 2]" 1
179 2 42 ASP H 2 42 ASP HA 2.500 . 3.000 2.834 2.800 2.861 . 0 0 "[ . 1 . 2]" 1
180 2 42 ASP H 2 42 ASP QB 2.500 . 3.500 2.225 2.042 2.288 . 0 0 "[ . 1 . 2]" 1
181 2 42 ASP QB 2 43 LYS H 3.500 2.500 4.500 2.547 2.336 2.771 0.164 17 0 "[ . 1 . 2]" 1
182 2 43 LYS H 2 43 LYS QB 2.500 . 3.500 2.425 2.185 2.548 . 0 0 "[ . 1 . 2]" 1
183 2 43 LYS HA 2 44 LEU H 3.500 . 5.000 3.485 3.382 3.539 . 0 0 "[ . 1 . 2]" 1
184 2 44 LEU H 2 44 LEU QB 2.500 . 3.500 2.210 2.023 2.311 . 0 0 "[ . 1 . 2]" 1
185 2 44 LEU HA 2 45 ALA H 3.500 . 5.000 3.420 3.285 3.503 . 0 0 "[ . 1 . 2]" 1
186 2 44 LEU QB 2 45 ALA H 3.500 2.500 4.500 3.007 2.697 3.362 . 0 0 "[ . 1 . 2]" 1
187 2 45 ALA H 2 45 ALA HA 2.500 . 3.000 2.884 2.843 2.932 . 0 0 "[ . 1 . 2]" 1
188 2 45 ALA H 2 45 ALA MB 2.500 . 3.500 2.274 2.243 2.366 . 0 0 "[ . 1 . 2]" 1
189 2 45 ALA HA 2 46 ASP H 3.500 3.000 4.000 3.396 3.228 3.516 . 0 0 "[ . 1 . 2]" 1
190 2 45 ALA MB 2 46 ASP H 3.500 2.500 4.500 2.980 2.554 3.342 . 0 0 "[ . 1 . 2]" 1
191 2 46 ASP H 2 46 ASP HA 2.500 . 3.000 2.271 2.254 2.280 . 0 0 "[ . 1 . 2]" 1
192 2 46 ASP H 2 46 ASP QB 2.500 . 3.500 3.205 2.901 3.351 . 0 0 "[ . 1 . 2]" 1
193 2 46 ASP QB 2 47 LYS H 3.500 2.500 4.500 3.886 3.728 3.945 . 0 0 "[ . 1 . 2]" 1
194 2 47 LYS H 2 47 LYS HA 2.500 . 3.000 2.867 2.782 2.943 . 0 0 "[ . 1 . 2]" 1
195 2 47 LYS H 2 47 LYS QB 2.500 . 3.500 2.399 2.168 2.677 . 0 0 "[ . 1 . 2]" 1
196 2 48 GLN HA 2 49 GLU H 3.500 . 5.000 3.434 3.242 3.570 . 0 0 "[ . 1 . 2]" 1
197 2 49 GLU H 2 49 GLU HA 2.500 . 3.000 2.271 2.253 2.282 . 0 0 "[ . 1 . 2]" 1
198 2 49 GLU H 2 49 GLU QB 2.500 . 3.500 3.304 3.106 3.376 . 0 0 "[ . 1 . 2]" 1
199 2 49 GLU H 2 49 GLU QG 3.500 2.500 4.500 2.813 2.681 3.253 . 0 0 "[ . 1 . 2]" 1
200 2 49 GLU HA 2 50 HIS H 3.500 3.000 4.000 2.740 2.431 2.867 0.569 10 2 "[ . + . -2]" 1
201 2 50 HIS H 2 50 HIS QB 2.500 . 3.500 2.631 2.408 3.148 . 0 0 "[ . 1 . 2]" 1
202 2 50 HIS HA 2 51 LEU H 3.500 . 5.000 3.138 2.754 3.419 . 0 0 "[ . 1 . 2]" 1
203 2 50 HIS QB 2 51 LEU H 3.500 2.500 4.500 3.924 3.643 4.073 . 0 0 "[ . 1 . 2]" 1
204 2 51 LEU H 2 51 LEU HA 2.500 . 3.000 2.923 2.860 2.944 . 0 0 "[ . 1 . 2]" 1
205 2 51 LEU H 2 51 LEU QB 2.500 . 3.500 2.553 2.319 2.845 . 0 0 "[ . 1 . 2]" 1
206 2 51 LEU H 2 51 LEU MD1 4.500 2.500 5.000 4.381 3.958 4.561 . 0 0 "[ . 1 . 2]" 1
207 2 51 LEU H 2 51 LEU HG 3.500 2.500 4.500 4.495 4.381 4.647 0.147 20 0 "[ . 1 . 2]" 1
208 2 51 LEU QB 2 52 ASP H 3.500 2.500 4.500 3.867 3.740 3.974 . 0 0 "[ . 1 . 2]" 1
209 2 51 LEU MD1 2 52 ASP H 4.500 2.500 5.000 3.087 2.427 4.069 0.073 8 0 "[ . 1 . 2]" 1
210 2 51 LEU HG 2 52 ASP H 4.500 2.500 5.000 3.333 2.930 4.076 . 0 0 "[ . 1 . 2]" 1
211 2 52 ASP HA 2 53 GLY H 3.500 3.000 4.000 3.521 3.468 3.560 . 0 0 "[ . 1 . 2]" 1
212 2 52 ASP QB 2 53 GLY H 3.500 2.500 4.500 2.750 2.364 3.519 0.136 11 0 "[ . 1 . 2]" 1
213 2 53 GLY H 2 53 GLY QA 2.500 . 3.000 2.257 2.212 2.434 . 0 0 "[ . 1 . 2]" 1
214 2 53 GLY QA 2 54 ALA H 3.500 . 5.000 2.762 2.439 2.913 . 0 0 "[ . 1 . 2]" 1
215 2 54 ALA H 2 54 ALA HA 2.500 . 3.000 2.866 2.808 2.902 . 0 0 "[ . 1 . 2]" 1
216 2 54 ALA H 2 54 ALA MB 2.500 . 3.500 2.249 2.199 2.287 . 0 0 "[ . 1 . 2]" 1
217 2 54 ALA HA 2 55 LEU H 3.500 . 5.000 3.524 3.456 3.574 . 0 0 "[ . 1 . 2]" 1
218 2 55 LEU H 2 55 LEU QB 2.500 . 3.500 2.265 2.226 2.360 . 0 0 "[ . 1 . 2]" 1
219 2 55 LEU H 2 55 LEU MD1 4.500 2.500 5.000 4.165 4.069 4.282 . 0 0 "[ . 1 . 2]" 1
220 2 55 LEU H 2 55 LEU HG 3.500 2.500 4.500 4.449 4.346 4.507 0.007 3 0 "[ . 1 . 2]" 1
221 2 55 LEU HA 2 56 ARG H 3.500 3.000 4.000 3.509 3.436 3.564 . 0 0 "[ . 1 . 2]" 1
222 2 56 ARG HA 2 57 TYR H 3.500 . 5.000 2.812 2.492 3.118 . 0 0 "[ . 1 . 2]" 1
223 2 56 ARG QB 2 57 TYR H 3.500 2.500 4.500 3.816 3.570 3.906 . 0 0 "[ . 1 . 2]" 1
224 2 57 TYR H 2 57 TYR HA 2.500 . 3.000 2.267 2.259 2.275 . 0 0 "[ . 1 . 2]" 1
225 2 57 TYR H 2 57 TYR QB 2.500 . 3.500 3.303 3.171 3.386 . 0 0 "[ . 1 . 2]" 1
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