NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634740 |
6bzl   |
30391 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6bzl
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 219
_Distance_constraint_stats_list.Viol_count 792
_Distance_constraint_stats_list.Viol_total 1150.158
_Distance_constraint_stats_list.Viol_max 0.638
_Distance_constraint_stats_list.Viol_rms 0.0910
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0525
_Distance_constraint_stats_list.Viol_average_violations_only 0.1452
_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 3 VAL 0.832 0.500 4 1 "[ +. 1]"
1 4 GLU 3.957 0.536 3 2 "[ +-. 1]"
1 5 LYS 3.628 0.536 3 1 "[ + . 1]"
1 6 LEU 1.772 0.349 6 0 "[ . 1]"
1 7 THR 1.747 0.349 6 0 "[ . 1]"
1 8 ALA 2.760 0.332 10 0 "[ . 1]"
1 9 ASP 1.902 0.196 3 0 "[ . 1]"
1 10 ALA 3.665 0.209 2 0 "[ . 1]"
1 11 GLU 2.326 0.206 7 0 "[ . 1]"
1 12 LEU 1.201 0.224 1 0 "[ . 1]"
1 13 GLN 1.969 0.218 9 0 "[ . 1]"
1 14 ARG 1.575 0.246 4 0 "[ . 1]"
1 15 LEU 1.935 0.212 6 0 "[ . 1]"
1 16 LYS 1.081 0.194 7 0 "[ . 1]"
1 17 ASN 2.372 0.198 2 0 "[ . 1]"
1 18 GLU 2.294 0.211 5 0 "[ . 1]"
1 19 ARG 0.278 0.180 2 0 "[ . 1]"
1 20 HIS 1.792 0.271 5 0 "[ . 1]"
1 21 GLU 1.285 0.271 5 0 "[ . 1]"
1 22 GLU 1.631 0.213 6 0 "[ . 1]"
1 23 ALA 4.029 0.213 6 0 "[ . 1]"
1 24 GLU 2.141 0.202 3 0 "[ . 1]"
1 25 LEU 2.047 0.222 9 0 "[ . 1]"
1 26 GLU 3.231 0.227 4 0 "[ . 1]"
1 27 ARG 1.242 0.256 4 0 "[ . 1]"
1 28 LEU 1.891 0.205 1 0 "[ . 1]"
1 29 LYS 2.949 0.247 7 0 "[ . 1]"
1 30 SER 2.003 0.212 3 0 "[ . 1]"
1 31 GLU 4.283 0.638 9 2 "[ - . +1]"
1 32 ARG 4.366 0.638 9 3 "[ - . *+1]"
1 33 HIS 3.633 0.595 8 1 "[ . + 1]"
1 34 ASP 2.044 0.392 7 0 "[ . 1]"
1 35 HIS 0.372 0.151 2 0 "[ . 1]"
1 36 ASP 0.854 0.185 3 0 "[ . 1]"
1 37 LYS 0.000 0.000 . 0 "[ . 1]"
1 38 LYS 1.053 0.223 5 0 "[ . 1]"
1 39 GLU 2.136 0.240 5 0 "[ . 1]"
1 40 ALA 4.607 0.240 5 0 "[ . 1]"
1 41 GLU 2.831 0.241 10 0 "[ . 1]"
1 42 ARG 1.336 0.241 7 0 "[ . 1]"
1 43 LYS 2.881 0.224 1 0 "[ . 1]"
1 44 ALA 2.511 0.220 9 0 "[ . 1]"
1 45 LEU 3.357 0.217 9 0 "[ . 1]"
1 46 GLU 4.007 0.217 9 0 "[ . 1]"
1 47 ASP 4.052 0.206 1 0 "[ . 1]"
1 48 LYS 2.212 0.246 4 0 "[ . 1]"
1 49 LEU 1.737 0.280 1 0 "[ . 1]"
1 50 ALA 2.969 0.280 8 0 "[ . 1]"
1 51 ASP 2.990 0.280 8 0 "[ . 1]"
1 52 LYS 2.101 0.322 8 0 "[ . 1]"
1 53 GLN 2.741 0.609 8 2 "[ - . + 1]"
1 54 GLU 2.254 0.609 8 2 "[ - . + 1]"
1 55 HIS 0.405 0.226 9 0 "[ . 1]"
1 56 LEU 0.652 0.244 10 0 "[ . 1]"
1 57 ASN 1.067 0.244 10 0 "[ . 1]"
1 58 GLY 3.576 0.588 4 1 "[ +. 1]"
1 59 ALA 3.769 0.588 4 1 "[ +. 1]"
1 60 LEU 1.559 0.285 3 0 "[ . 1]"
1 61 ARG 1.494 0.409 3 0 "[ . 1]"
1 62 TYR 2.458 0.409 3 0 "[ . 1]"
1 63 ILE 1.311 0.385 8 0 "[ . 1]"
1 64 ASN 2.430 0.449 1 0 "[ . 1]"
1 65 GLU 2.256 0.449 1 0 "[ . 1]"
1 66 LYS 0.853 0.320 7 0 "[ . 1]"
1 67 GLU 1.467 0.320 7 0 "[ . 1]"
1 68 ALA 2.975 0.215 8 0 "[ . 1]"
1 69 GLU 1.546 0.202 10 0 "[ . 1]"
1 70 ARG 1.138 0.610 1 1 "[+ . 1]"
1 71 LYS 2.009 0.610 1 1 "[+ . 1]"
1 72 GLU 2.621 0.475 4 0 "[ . 1]"
1 73 LYS 4.068 0.475 4 0 "[ . 1]"
1 74 GLU 3.120 0.446 9 0 "[ . 1]"
1 75 ALA 2.768 0.375 3 0 "[ . 1]"
1 76 GLU 1.988 0.406 9 0 "[ . 1]"
1 77 GLN 0.836 0.406 9 0 "[ . 1]"
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 3 VAL HA 1 4 GLU H 3.500 3.000 4.000 3.265 2.500 3.527 0.500 4 1 "[ +. 1]" 1
2 1 4 GLU H 1 4 GLU QB 3.000 2.500 4.000 2.544 2.329 2.896 0.171 3 0 "[ . 1]" 1
3 1 4 GLU HA 1 5 LYS H 3.500 3.000 4.000 2.862 2.464 3.530 0.536 3 1 "[ + . 1]" 1
4 1 5 LYS H 1 5 LYS QB 3.000 2.500 4.000 2.630 2.295 3.294 0.205 4 0 "[ . 1]" 1
5 1 5 LYS HA 1 6 LEU H 3.500 3.000 4.000 3.157 2.760 3.528 0.240 9 0 "[ . 1]" 1
6 1 6 LEU H 1 6 LEU QB 3.000 2.500 4.000 2.665 2.283 3.328 0.217 9 0 "[ . 1]" 1
7 1 6 LEU HA 1 7 THR H 3.500 3.000 4.000 3.239 2.651 3.551 0.349 6 0 "[ . 1]" 1
8 1 6 LEU HB2 1 7 THR H 3.000 2.500 4.500 3.308 2.326 4.542 0.174 6 0 "[ . 1]" 1
9 1 7 THR H 1 7 THR HG1 4.000 2.500 5.500 3.434 2.467 4.555 0.033 3 0 "[ . 1]" 1
10 1 7 THR HA 1 8 ALA H 3.500 3.000 4.000 3.197 2.668 3.540 0.332 10 0 "[ . 1]" 1
11 1 8 ALA H 1 8 ALA HA 3.000 2.500 3.500 2.719 2.303 2.945 0.197 2 0 "[ . 1]" 1
12 1 8 ALA H 1 8 ALA MB 3.000 2.500 4.000 2.571 2.311 2.967 0.189 1 0 "[ . 1]" 1
13 1 8 ALA HA 1 9 ASP H 3.500 3.000 4.000 3.224 2.971 3.499 0.029 8 0 "[ . 1]" 1
14 1 8 ALA MB 1 9 ASP H 3.500 3.000 5.000 3.260 2.841 3.582 0.159 4 0 "[ . 1]" 1
15 1 9 ASP H 1 9 ASP HA 3.000 2.500 3.500 2.798 2.309 2.945 0.191 2 0 "[ . 1]" 1
16 1 9 ASP H 1 9 ASP QB 3.000 2.500 4.000 2.516 2.304 3.409 0.196 3 0 "[ . 1]" 1
17 1 9 ASP HA 1 10 ALA H 3.500 3.000 4.000 3.469 3.434 3.533 . 0 0 "[ . 1]" 1
18 1 9 ASP HA 1 12 LEU H 3.500 3.000 4.000 3.343 3.077 3.495 . 0 0 "[ . 1]" 1
19 1 9 ASP QB 1 10 ALA H 3.500 3.000 5.000 3.097 2.865 3.539 0.135 3 0 "[ . 1]" 1
20 1 10 ALA H 1 10 ALA HA 3.000 2.500 3.500 2.846 2.821 2.876 . 0 0 "[ . 1]" 1
21 1 10 ALA H 1 10 ALA MB 3.000 2.500 4.000 2.310 2.291 2.330 0.209 2 0 "[ . 1]" 1
22 1 10 ALA HA 1 12 LEU H 4.400 3.900 4.900 4.398 3.888 4.634 0.012 2 0 "[ . 1]" 1
23 1 10 ALA HA 1 13 GLN H 3.500 3.000 4.000 3.424 3.056 3.624 . 0 0 "[ . 1]" 1
24 1 10 ALA MB 1 11 GLU H 3.500 3.000 5.000 2.869 2.814 2.939 0.186 4 0 "[ . 1]" 1
25 1 11 GLU H 1 11 GLU HA 3.000 2.500 3.500 2.868 2.815 2.894 . 0 0 "[ . 1]" 1
26 1 11 GLU H 1 11 GLU QB 3.000 2.500 4.000 2.415 2.294 2.641 0.206 7 0 "[ . 1]" 1
27 1 11 GLU H 1 11 GLU QG 3.500 . 5.000 3.059 1.974 4.023 0.026 2 0 "[ . 1]" 1
28 1 11 GLU HA 1 12 LEU H 3.500 3.000 4.000 3.504 3.421 3.539 . 0 0 "[ . 1]" 1
29 1 11 GLU HA 1 13 GLN H 4.400 2.900 4.900 4.292 3.912 4.482 . 0 0 "[ . 1]" 1
30 1 11 GLU QB 1 12 LEU H 3.500 . 5.000 2.668 2.390 3.546 . 0 0 "[ . 1]" 1
31 1 12 LEU H 1 12 LEU HA 3.000 2.500 3.500 2.829 2.802 2.900 . 0 0 "[ . 1]" 1
32 1 12 LEU H 1 12 LEU QB 3.000 2.500 4.000 2.381 2.276 2.497 0.224 1 0 "[ . 1]" 1
33 1 12 LEU HA 1 13 GLN H 3.500 3.000 4.000 3.500 3.390 3.540 . 0 0 "[ . 1]" 1
34 1 12 LEU QB 1 13 GLN H 3.500 . 5.000 2.589 2.427 2.991 . 0 0 "[ . 1]" 1
35 1 13 GLN H 1 13 GLN QB 3.000 2.500 4.000 2.315 2.282 2.446 0.218 9 0 "[ . 1]" 1
36 1 13 GLN H 1 13 GLN QG 4.000 2.500 5.500 3.698 2.434 4.089 0.066 5 0 "[ . 1]" 1
37 1 14 ARG H 1 14 ARG HA 3.000 2.500 3.500 2.822 2.789 2.851 . 0 0 "[ . 1]" 1
38 1 14 ARG H 1 14 ARG QB 3.000 2.500 4.000 2.342 2.254 2.473 0.246 4 0 "[ . 1]" 1
39 1 14 ARG HA 1 15 LEU H 3.500 3.000 4.000 3.536 3.496 3.555 . 0 0 "[ . 1]" 1
40 1 15 LEU H 1 15 LEU HA 3.000 2.500 3.500 2.830 2.808 2.856 . 0 0 "[ . 1]" 1
41 1 15 LEU H 1 15 LEU QB 3.000 2.500 4.000 2.420 2.288 2.547 0.212 6 0 "[ . 1]" 1
42 1 15 LEU QB 1 16 LYS H 3.500 3.000 5.000 2.892 2.806 2.978 0.194 7 0 "[ . 1]" 1
43 1 16 LYS H 1 16 LYS HA 3.000 2.500 3.500 2.862 2.799 2.890 . 0 0 "[ . 1]" 1
44 1 16 LYS HA 1 17 ASN H 3.500 3.000 4.000 3.487 3.360 3.544 . 0 0 "[ . 1]" 1
45 1 17 ASN H 1 17 ASN HA 3.000 2.500 3.500 2.875 2.805 2.918 . 0 0 "[ . 1]" 1
46 1 17 ASN H 1 17 ASN QB 3.000 2.500 4.000 2.370 2.314 2.481 0.186 4 0 "[ . 1]" 1
47 1 17 ASN HA 1 18 GLU H 3.500 3.000 4.000 3.479 3.371 3.537 . 0 0 "[ . 1]" 1
48 1 17 ASN QB 1 18 GLU H 3.500 3.000 5.000 2.902 2.802 3.089 0.198 2 0 "[ . 1]" 1
49 1 18 GLU H 1 18 GLU QB 3.000 2.500 4.000 2.378 2.289 2.486 0.211 5 0 "[ . 1]" 1
50 1 18 GLU HA 1 19 ARG H 3.500 3.000 4.000 3.463 3.253 3.564 . 0 0 "[ . 1]" 1
51 1 19 ARG H 1 19 ARG QB 3.000 2.500 4.000 3.008 2.320 3.423 0.180 2 0 "[ . 1]" 1
52 1 20 HIS H 1 20 HIS HA 3.500 3.000 4.000 2.911 2.842 2.955 0.158 6 0 "[ . 1]" 1
53 1 20 HIS H 1 20 HIS QB 3.000 2.500 4.000 2.543 2.317 3.094 0.183 6 0 "[ . 1]" 1
54 1 20 HIS HA 1 21 GLU H 3.500 3.000 5.000 3.283 2.729 3.537 0.271 5 0 "[ . 1]" 1
55 1 20 HIS QB 1 21 GLU H 3.500 . 5.000 3.018 1.977 4.049 0.023 5 0 "[ . 1]" 1
56 1 21 GLU H 1 21 GLU HA 3.000 2.500 3.500 2.706 2.308 2.842 0.192 2 0 "[ . 1]" 1
57 1 21 GLU H 1 21 GLU QB 3.000 2.500 4.000 2.660 2.309 3.406 0.191 4 0 "[ . 1]" 1
58 1 21 GLU HA 1 22 GLU H 3.500 3.000 4.000 3.536 3.431 3.585 . 0 0 "[ . 1]" 1
59 1 22 GLU H 1 22 GLU HA 3.000 2.500 3.500 2.830 2.801 2.863 . 0 0 "[ . 1]" 1
60 1 22 GLU H 1 22 GLU QB 3.000 2.500 4.000 2.465 2.296 2.622 0.204 4 0 "[ . 1]" 1
61 1 22 GLU H 1 22 GLU QG 3.500 . 4.500 2.614 1.977 3.999 0.023 5 0 "[ . 1]" 1
62 1 22 GLU HA 1 23 ALA H 3.500 3.000 4.000 3.476 3.448 3.519 . 0 0 "[ . 1]" 1
63 1 22 GLU QB 1 23 ALA H 3.500 3.000 5.000 2.895 2.787 2.952 0.213 6 0 "[ . 1]" 1
64 1 23 ALA H 1 23 ALA HA 3.000 2.500 3.500 2.862 2.831 2.895 . 0 0 "[ . 1]" 1
65 1 23 ALA H 1 23 ALA MB 3.000 2.500 4.000 2.314 2.297 2.331 0.203 10 0 "[ . 1]" 1
66 1 23 ALA HA 1 24 GLU H 3.500 3.000 4.000 3.454 3.410 3.494 . 0 0 "[ . 1]" 1
67 1 23 ALA HA 1 25 LEU H 4.400 3.900 4.900 4.576 4.195 4.902 0.002 5 0 "[ . 1]" 1
68 1 23 ALA HA 1 26 GLU H 3.500 3.000 4.000 3.577 3.162 4.039 0.039 5 0 "[ . 1]" 1
69 1 23 ALA MB 1 24 GLU H 3.500 3.000 5.000 2.893 2.816 2.946 0.184 9 0 "[ . 1]" 1
70 1 24 GLU H 1 24 GLU HA 3.000 2.500 3.500 2.884 2.833 2.910 . 0 0 "[ . 1]" 1
71 1 24 GLU H 1 24 GLU QB 3.000 2.500 4.000 2.396 2.298 2.526 0.202 3 0 "[ . 1]" 1
72 1 24 GLU HA 1 25 LEU H 3.500 3.000 4.000 3.526 3.495 3.558 . 0 0 "[ . 1]" 1
73 1 25 LEU H 1 25 LEU HA 3.000 2.500 3.500 2.825 2.799 2.854 . 0 0 "[ . 1]" 1
74 1 25 LEU H 1 25 LEU QB 3.000 2.500 4.000 2.437 2.288 2.536 0.212 7 0 "[ . 1]" 1
75 1 25 LEU HA 1 26 GLU H 3.500 3.000 4.000 3.491 3.381 3.540 . 0 0 "[ . 1]" 1
76 1 25 LEU QB 1 26 GLU H 3.500 3.000 5.000 2.867 2.778 2.957 0.222 9 0 "[ . 1]" 1
77 1 26 GLU H 1 26 GLU HA 3.000 2.500 3.500 2.849 2.815 2.901 . 0 0 "[ . 1]" 1
78 1 26 GLU H 1 26 GLU QB 3.000 2.500 4.000 2.314 2.273 2.461 0.227 4 0 "[ . 1]" 1
79 1 26 GLU H 1 26 GLU QG 3.500 . 5.000 3.847 2.243 4.093 . 0 0 "[ . 1]" 1
80 1 26 GLU HA 1 27 ARG H 3.500 3.000 4.000 3.499 3.470 3.537 . 0 0 "[ . 1]" 1
81 1 27 ARG H 1 27 ARG HA 3.000 2.500 3.500 2.831 2.790 2.856 . 0 0 "[ . 1]" 1
82 1 27 ARG H 1 27 ARG QB 3.000 2.500 4.000 2.376 2.244 2.486 0.256 4 0 "[ . 1]" 1
83 1 27 ARG HA 1 28 LEU H 3.500 3.000 4.000 3.509 3.418 3.543 . 0 0 "[ . 1]" 1
84 1 28 LEU H 1 28 LEU HA 3.000 2.500 3.500 2.846 2.813 2.888 . 0 0 "[ . 1]" 1
85 1 28 LEU H 1 28 LEU QB 3.000 2.500 4.000 2.403 2.295 2.570 0.205 1 0 "[ . 1]" 1
86 1 28 LEU HA 1 29 LYS H 3.500 3.000 4.000 3.457 3.419 3.495 . 0 0 "[ . 1]" 1
87 1 28 LEU QB 1 29 LYS H 3.500 3.000 5.000 2.918 2.878 2.958 0.122 9 0 "[ . 1]" 1
88 1 29 LYS H 1 29 LYS HA 3.000 2.500 3.500 2.875 2.835 2.907 . 0 0 "[ . 1]" 1
89 1 29 LYS H 1 29 LYS QB 3.000 2.500 4.000 2.377 2.253 2.604 0.247 7 0 "[ . 1]" 1
90 1 29 LYS HA 1 30 SER H 3.500 3.000 4.000 3.472 3.431 3.524 . 0 0 "[ . 1]" 1
91 1 29 LYS QB 1 30 SER H 3.500 3.000 5.000 2.929 2.847 3.092 0.153 2 0 "[ . 1]" 1
92 1 30 SER H 1 30 SER HA 3.000 2.500 3.500 2.883 2.844 2.910 . 0 0 "[ . 1]" 1
93 1 30 SER H 1 30 SER QB 3.000 2.500 4.000 2.500 2.329 2.708 0.171 1 0 "[ . 1]" 1
94 1 30 SER HA 1 31 GLU H 3.500 3.000 4.000 3.459 3.318 3.546 . 0 0 "[ . 1]" 1
95 1 30 SER QB 1 31 GLU H 3.500 3.000 5.000 3.120 2.788 3.813 0.212 3 0 "[ . 1]" 1
96 1 31 GLU H 1 31 GLU HA 3.000 2.500 3.500 2.714 2.302 2.925 0.198 5 0 "[ . 1]" 1
97 1 31 GLU H 1 31 GLU QB 3.000 2.500 4.000 2.762 2.321 3.313 0.179 10 0 "[ . 1]" 1
98 1 31 GLU HA 1 32 ARG H 3.500 3.000 4.000 2.915 2.362 3.505 0.638 9 2 "[ - . +1]" 1
99 1 31 GLU QB 1 32 ARG H 3.500 3.000 5.000 3.526 2.816 4.086 0.184 10 0 "[ . 1]" 1
100 1 32 ARG HA 1 33 HIS H 3.500 3.000 4.000 3.015 2.405 3.497 0.595 8 1 "[ . + 1]" 1
101 1 33 HIS HA 1 34 ASP H 3.500 3.000 4.000 2.982 2.608 3.444 0.392 7 0 "[ . 1]" 1
102 1 34 ASP QB 1 35 HIS H 3.500 3.000 5.000 3.271 2.849 3.889 0.151 2 0 "[ . 1]" 1
103 1 35 HIS HA 1 36 ASP H 3.500 3.000 4.000 3.513 3.427 3.585 . 0 0 "[ . 1]" 1
104 1 36 ASP H 1 36 ASP HA 3.000 2.500 3.500 2.814 2.769 2.886 . 0 0 "[ . 1]" 1
105 1 36 ASP H 1 36 ASP QB 3.000 2.500 4.000 2.415 2.315 2.495 0.185 3 0 "[ . 1]" 1
106 1 36 ASP HA 1 37 LYS H 3.500 3.000 4.000 3.512 3.480 3.556 . 0 0 "[ . 1]" 1
107 1 37 LYS H 1 37 LYS HA 3.000 2.500 3.500 2.826 2.788 2.886 . 0 0 "[ . 1]" 1
108 1 37 LYS HA 1 38 LYS H 3.500 3.000 4.000 3.515 3.408 3.562 . 0 0 "[ . 1]" 1
109 1 38 LYS H 1 38 LYS HA 3.000 2.500 3.500 2.827 2.786 2.869 . 0 0 "[ . 1]" 1
110 1 38 LYS H 1 38 LYS QB 3.000 2.500 4.000 2.400 2.277 2.550 0.223 5 0 "[ . 1]" 1
111 1 38 LYS HA 1 39 GLU H 3.500 3.000 4.000 3.514 3.446 3.581 . 0 0 "[ . 1]" 1
112 1 39 GLU H 1 39 GLU QB 3.000 2.500 4.000 2.453 2.310 2.647 0.190 5 0 "[ . 1]" 1
113 1 39 GLU HA 1 40 ALA H 3.500 3.000 4.000 3.495 3.445 3.544 . 0 0 "[ . 1]" 1
114 1 39 GLU QB 1 40 ALA H 3.500 3.000 5.000 2.848 2.760 2.926 0.240 5 0 "[ . 1]" 1
115 1 40 ALA H 1 40 ALA HA 3.000 2.500 3.500 2.873 2.829 2.911 . 0 0 "[ . 1]" 1
116 1 40 ALA H 1 40 ALA MB 3.000 2.500 4.000 2.322 2.300 2.365 0.200 1 0 "[ . 1]" 1
117 1 40 ALA HA 1 41 GLU H 3.500 3.000 4.000 3.458 3.390 3.520 . 0 0 "[ . 1]" 1
118 1 40 ALA MB 1 41 GLU H 3.500 3.000 5.000 2.869 2.788 2.928 0.212 2 0 "[ . 1]" 1
119 1 41 GLU H 1 41 GLU QB 3.000 2.500 4.000 2.348 2.259 2.498 0.241 10 0 "[ . 1]" 1
120 1 41 GLU HA 1 42 ARG H 3.500 3.000 4.000 3.514 3.465 3.544 . 0 0 "[ . 1]" 1
121 1 42 ARG H 1 42 ARG QB 3.000 2.500 4.000 2.372 2.259 2.558 0.241 7 0 "[ . 1]" 1
122 1 42 ARG HA 1 43 LYS H 3.500 3.000 4.000 3.525 3.491 3.556 . 0 0 "[ . 1]" 1
123 1 42 ARG HA 1 45 LEU H 3.500 3.000 4.000 3.505 3.121 3.766 . 0 0 "[ . 1]" 1
124 1 43 LYS H 1 43 LYS QB 3.000 2.500 4.000 2.350 2.276 2.472 0.224 1 0 "[ . 1]" 1
125 1 43 LYS HA 1 44 ALA H 3.500 3.000 4.000 3.519 3.498 3.570 . 0 0 "[ . 1]" 1
126 1 43 LYS QB 1 44 ALA H 3.500 3.000 5.000 2.862 2.780 2.931 0.220 9 0 "[ . 1]" 1
127 1 44 ALA H 1 44 ALA HA 3.000 2.500 3.500 2.838 2.807 2.870 . 0 0 "[ . 1]" 1
128 1 44 ALA HA 1 45 LEU H 3.500 3.000 4.000 3.462 3.407 3.507 . 0 0 "[ . 1]" 1
129 1 44 ALA HA 1 47 ASP H 3.500 3.000 4.000 3.541 3.119 3.996 . 0 0 "[ . 1]" 1
130 1 44 ALA MB 1 45 LEU H 3.500 3.000 5.000 2.887 2.811 2.976 0.189 5 0 "[ . 1]" 1
131 1 45 LEU H 1 45 LEU HA 3.000 2.500 3.500 2.886 2.840 2.914 . 0 0 "[ . 1]" 1
132 1 45 LEU H 1 45 LEU QB 3.000 2.500 4.000 2.419 2.328 2.526 0.172 10 0 "[ . 1]" 1
133 1 45 LEU HA 1 46 GLU H 3.500 3.000 4.000 3.487 3.388 3.539 . 0 0 "[ . 1]" 1
134 1 45 LEU HA 1 48 LYS H 3.500 3.000 4.000 3.659 3.465 3.875 . 0 0 "[ . 1]" 1
135 1 45 LEU QB 1 46 GLU H 3.500 3.000 5.000 2.863 2.783 3.020 0.217 9 0 "[ . 1]" 1
136 1 46 GLU H 1 46 GLU QB 3.000 2.500 4.000 2.389 2.293 2.556 0.207 5 0 "[ . 1]" 1
137 1 46 GLU HA 1 47 ASP H 3.500 3.000 4.000 3.499 3.429 3.540 . 0 0 "[ . 1]" 1
138 1 46 GLU HA 1 49 LEU H 3.500 3.000 4.000 3.307 3.098 3.488 . 0 0 "[ . 1]" 1
139 1 46 GLU QB 1 47 ASP H 3.500 3.000 5.000 2.854 2.805 2.950 0.195 4 0 "[ . 1]" 1
140 1 47 ASP H 1 47 ASP HA 3.000 2.500 3.500 2.843 2.807 2.864 . 0 0 "[ . 1]" 1
141 1 47 ASP H 1 47 ASP QB 3.000 2.500 4.000 2.346 2.294 2.414 0.206 1 0 "[ . 1]" 1
142 1 47 ASP HA 1 48 LYS H 3.500 3.000 4.000 3.470 3.435 3.524 . 0 0 "[ . 1]" 1
143 1 47 ASP QB 1 48 LYS H 3.500 3.000 5.000 2.895 2.824 2.990 0.176 9 0 "[ . 1]" 1
144 1 48 LYS H 1 48 LYS HA 3.000 2.500 3.500 2.864 2.815 2.913 . 0 0 "[ . 1]" 1
145 1 48 LYS H 1 48 LYS QB 3.000 2.500 4.000 2.389 2.254 2.470 0.246 4 0 "[ . 1]" 1
146 1 48 LYS HA 1 49 LEU H 3.500 3.000 4.000 3.478 3.389 3.557 . 0 0 "[ . 1]" 1
147 1 48 LYS HA 1 51 ASP H 3.500 3.000 4.000 3.517 3.063 4.028 0.028 4 0 "[ . 1]" 1
148 1 49 LEU H 1 49 LEU HA 3.000 2.500 3.500 2.859 2.824 2.912 . 0 0 "[ . 1]" 1
149 1 49 LEU H 1 49 LEU QB 3.000 2.500 4.000 2.345 2.220 2.667 0.280 1 0 "[ . 1]" 1
150 1 49 LEU HA 1 50 ALA H 3.500 3.000 4.000 3.492 3.402 3.561 . 0 0 "[ . 1]" 1
151 1 49 LEU QB 1 50 ALA H 4.000 2.500 5.500 2.792 2.478 3.743 0.022 5 0 "[ . 1]" 1
152 1 50 ALA H 1 50 ALA HA 3.000 2.500 3.500 2.874 2.844 2.909 . 0 0 "[ . 1]" 1
153 1 50 ALA H 1 50 ALA MB 3.000 2.500 4.000 2.323 2.304 2.353 0.196 6 0 "[ . 1]" 1
154 1 50 ALA HA 1 51 ASP H 3.500 3.000 4.000 3.458 3.360 3.566 . 0 0 "[ . 1]" 1
155 1 50 ALA MB 1 51 ASP H 3.500 3.000 5.000 2.889 2.720 3.047 0.280 8 0 "[ . 1]" 1
156 1 51 ASP H 1 51 ASP HA 3.000 2.500 3.500 2.898 2.845 2.920 . 0 0 "[ . 1]" 1
157 1 51 ASP H 1 51 ASP QB 3.000 2.500 4.000 2.343 2.295 2.392 0.205 3 0 "[ . 1]" 1
158 1 51 ASP HA 1 52 LYS H 3.500 3.000 4.000 3.482 3.328 3.548 . 0 0 "[ . 1]" 1
159 1 51 ASP QB 1 52 LYS H 4.000 2.500 5.500 2.681 2.427 3.154 0.073 10 0 "[ . 1]" 1
160 1 52 LYS H 1 52 LYS HA 3.000 2.500 3.500 2.574 2.281 2.884 0.219 5 0 "[ . 1]" 1
161 1 52 LYS HA 1 53 GLN H 3.500 3.000 4.000 3.084 2.678 3.563 0.322 8 0 "[ . 1]" 1
162 1 53 GLN HA 1 54 GLU H 3.500 3.000 4.000 2.885 2.391 3.537 0.609 8 2 "[ - . + 1]" 1
163 1 54 GLU H 1 54 GLU QB 3.000 2.500 4.000 2.712 2.260 3.420 0.240 3 0 "[ . 1]" 1
164 1 55 HIS HA 1 56 LEU H 3.500 3.000 4.000 3.273 2.774 3.548 0.226 9 0 "[ . 1]" 1
165 1 56 LEU HA 1 57 ASN H 3.500 3.000 4.000 3.279 2.756 3.551 0.244 10 0 "[ . 1]" 1
166 1 57 ASN H 1 57 ASN HA 3.000 2.500 3.500 2.700 2.302 2.946 0.198 10 0 "[ . 1]" 1
167 1 57 ASN H 1 57 ASN QB 3.000 2.500 4.000 2.723 2.382 3.394 0.118 2 0 "[ . 1]" 1
168 1 58 GLY H 1 58 GLY QA 3.000 2.500 3.500 2.334 2.243 2.449 0.257 10 0 "[ . 1]" 1
169 1 58 GLY QA 1 59 ALA H 3.500 3.000 4.500 2.808 2.412 2.916 0.588 4 1 "[ +. 1]" 1
170 1 59 ALA H 1 59 ALA HA 3.000 2.500 3.500 2.543 2.279 2.937 0.221 5 0 "[ . 1]" 1
171 1 59 ALA HA 1 60 LEU H 3.500 3.000 4.000 3.161 2.715 3.551 0.285 3 0 "[ . 1]" 1
172 1 60 LEU H 1 60 LEU HA 3.000 2.500 3.500 2.772 2.307 2.938 0.193 1 0 "[ . 1]" 1
173 1 60 LEU H 1 60 LEU QB 3.000 2.500 4.000 2.636 2.275 3.314 0.225 9 0 "[ . 1]" 1
174 1 61 ARG H 1 61 ARG HA 3.000 2.500 3.500 2.784 2.307 2.934 0.193 4 0 "[ . 1]" 1
175 1 61 ARG HA 1 62 TYR H 3.500 3.000 4.000 3.074 2.591 3.566 0.409 3 0 "[ . 1]" 1
176 1 62 TYR H 1 62 TYR HA 3.000 2.500 3.500 2.761 2.312 2.930 0.188 4 0 "[ . 1]" 1
177 1 62 TYR HA 1 63 ILE H 3.500 3.000 4.000 3.112 2.615 3.514 0.385 8 0 "[ . 1]" 1
178 1 63 ILE H 1 63 ILE HA 3.000 2.500 3.500 2.881 2.837 2.919 . 0 0 "[ . 1]" 1
179 1 63 ILE H 1 63 ILE HB 3.000 2.500 4.000 3.142 2.592 3.703 . 0 0 "[ . 1]" 1
180 1 63 ILE H 1 63 ILE MD 4.000 2.500 5.500 3.931 2.911 4.845 . 0 0 "[ . 1]" 1
181 1 63 ILE HA 1 64 ASN H 3.500 2.500 4.500 3.098 2.292 3.560 0.208 2 0 "[ . 1]" 1
182 1 64 ASN H 1 64 ASN QB 4.000 2.500 5.500 2.555 2.303 3.082 0.197 10 0 "[ . 1]" 1
183 1 64 ASN HA 1 65 GLU H 3.500 3.000 4.000 3.151 2.551 3.569 0.449 1 0 "[ . 1]" 1
184 1 65 GLU H 1 65 GLU HA 3.000 2.500 3.500 2.814 2.301 2.941 0.199 6 0 "[ . 1]" 1
185 1 65 GLU H 1 65 GLU QB 3.000 2.500 4.000 2.494 2.277 3.362 0.223 9 0 "[ . 1]" 1
186 1 66 LYS HA 1 67 GLU H 3.500 3.000 4.000 3.257 2.680 3.517 0.320 7 0 "[ . 1]" 1
187 1 66 LYS QB 1 67 GLU H 3.500 3.000 5.000 3.235 2.806 3.955 0.194 1 0 "[ . 1]" 1
188 1 67 GLU HA 1 68 ALA H 3.500 3.000 4.000 3.092 2.785 3.445 0.215 10 0 "[ . 1]" 1
189 1 67 GLU QB 1 68 ALA H 3.500 3.000 5.000 3.587 2.937 3.947 0.063 5 0 "[ . 1]" 1
190 1 67 GLU QG 1 68 ALA H 3.500 . 5.000 4.292 3.257 4.623 . 0 0 "[ . 1]" 1
191 1 68 ALA H 1 68 ALA HA 3.000 2.500 3.500 2.689 2.303 2.902 0.197 5 0 "[ . 1]" 1
192 1 68 ALA H 1 68 ALA MB 3.000 2.500 4.000 2.478 2.285 2.918 0.215 8 0 "[ . 1]" 1
193 1 68 ALA HA 1 69 GLU H 3.500 3.000 4.000 3.268 2.941 3.551 0.059 6 0 "[ . 1]" 1
194 1 68 ALA MB 1 69 GLU H 3.500 3.000 5.000 3.206 2.835 3.618 0.165 2 0 "[ . 1]" 1
195 1 69 GLU H 1 69 GLU HA 3.000 2.500 3.500 2.651 2.298 2.933 0.202 10 0 "[ . 1]" 1
196 1 69 GLU H 1 69 GLU QB 3.000 2.500 4.000 2.825 2.339 3.379 0.161 4 0 "[ . 1]" 1
197 1 69 GLU HA 1 70 ARG H 3.500 3.000 4.000 3.284 2.923 3.573 0.077 7 0 "[ . 1]" 1
198 1 70 ARG H 1 70 ARG QB 3.000 2.500 4.000 2.629 2.299 3.367 0.201 2 0 "[ . 1]" 1
199 1 70 ARG HA 1 71 LYS H 3.500 3.000 4.000 3.197 2.390 3.541 0.610 1 1 "[+ . 1]" 1
200 1 70 ARG QB 1 71 LYS H 3.500 3.000 5.000 3.473 2.930 3.858 0.070 5 0 "[ . 1]" 1
201 1 71 LYS H 1 71 LYS QB 3.000 2.500 4.000 2.739 2.260 3.386 0.240 6 0 "[ . 1]" 1
202 1 71 LYS HA 1 72 GLU H 3.500 3.000 4.000 3.221 2.793 3.542 0.207 8 0 "[ . 1]" 1
203 1 71 LYS QB 1 72 GLU H 3.500 2.500 5.000 3.229 2.201 3.877 0.299 8 0 "[ . 1]" 1
204 1 72 GLU HA 1 73 LYS H 3.500 3.000 4.000 3.140 2.527 3.636 0.473 2 0 "[ . 1]" 1
205 1 72 GLU QB 1 73 LYS H 3.500 3.000 5.000 3.263 2.525 4.074 0.475 4 0 "[ . 1]" 1
206 1 73 LYS H 1 73 LYS HA 3.000 2.500 3.500 2.805 2.311 2.941 0.189 10 0 "[ . 1]" 1
207 1 73 LYS H 1 73 LYS QB 3.000 2.500 4.000 2.619 2.379 2.935 0.121 6 0 "[ . 1]" 1
208 1 73 LYS HA 1 74 GLU H 3.500 3.000 4.000 3.065 2.554 3.495 0.446 9 0 "[ . 1]" 1
209 1 73 LYS QB 1 74 GLU H 4.000 2.500 5.500 2.998 2.362 3.851 0.138 3 0 "[ . 1]" 1
210 1 74 GLU H 1 74 GLU QB 3.000 2.500 4.000 2.569 2.299 2.988 0.201 6 0 "[ . 1]" 1
211 1 74 GLU H 1 74 GLU QG 3.500 . 5.000 3.322 1.994 4.421 0.006 9 0 "[ . 1]" 1
212 1 74 GLU HA 1 75 ALA H 3.500 3.000 4.000 3.345 2.625 3.584 0.375 3 0 "[ . 1]" 1
213 1 74 GLU QB 1 75 ALA H 4.000 2.500 5.500 2.950 2.302 3.822 0.198 7 0 "[ . 1]" 1
214 1 75 ALA H 1 75 ALA HA 3.000 2.500 3.500 2.734 2.293 2.938 0.207 3 0 "[ . 1]" 1
215 1 75 ALA H 1 75 ALA MB 3.000 2.500 4.500 2.528 2.315 2.926 0.185 2 0 "[ . 1]" 1
216 1 75 ALA HA 1 76 GLU H 3.500 3.000 4.000 3.094 2.827 3.528 0.173 8 0 "[ . 1]" 1
217 1 76 GLU H 1 76 GLU QB 3.000 2.500 4.000 2.670 2.274 3.140 0.226 6 0 "[ . 1]" 1
218 1 76 GLU HA 1 77 GLN H 3.500 3.000 4.000 3.347 2.594 3.506 0.406 9 0 "[ . 1]" 1
219 1 76 GLU QB 1 77 GLN H 3.500 3.000 5.000 3.263 2.845 4.105 0.155 1 0 "[ . 1]" 1
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