NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
640187 |
6oq9   |
30603 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6oq9
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 214
_Distance_constraint_stats_list.Viol_count 760
_Distance_constraint_stats_list.Viol_total 2053.214
_Distance_constraint_stats_list.Viol_max 1.145
_Distance_constraint_stats_list.Viol_rms 0.1172
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0426
_Distance_constraint_stats_list.Viol_average_violations_only 0.1801
_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 0.355 0.332 9 0 "[ . 1 .]"
1 3 VAL 1.274 0.711 9 1 "[ . +1 .]"
1 4 GLU 8.205 0.711 9 3 "[ -. *+1 .]"
1 5 LYS 4.868 0.597 8 1 "[ . + 1 .]"
1 6 LEU 2.467 0.417 10 0 "[ . 1 .]"
1 7 THR 28.344 1.137 11 15 [***-******+****]
1 8 ALA 23.010 1.137 11 15 [**********+*-**]
1 9 ASP 5.417 0.330 13 0 "[ . 1 .]"
1 10 ALA 9.814 0.642 8 1 "[ . + 1 .]"
1 11 GLU 2.543 0.212 8 0 "[ . 1 .]"
1 12 LEU 7.333 0.368 10 0 "[ . 1 .]"
1 13 GLN 1.807 0.233 7 0 "[ . 1 .]"
1 14 ARG 2.369 0.221 13 0 "[ . 1 .]"
1 15 LEU 1.815 0.219 13 0 "[ . 1 .]"
1 16 LYS 3.015 0.225 1 0 "[ . 1 .]"
1 17 ASN 1.988 0.204 11 0 "[ . 1 .]"
1 18 GLU 0.067 0.038 13 0 "[ . 1 .]"
1 19 ARG 2.182 0.224 14 0 "[ . 1 .]"
1 20 HIS 2.163 0.263 13 0 "[ . 1 .]"
1 21 GLU 2.505 0.252 6 0 "[ . 1 .]"
1 22 GLU 3.447 0.258 11 0 "[ . 1 .]"
1 23 ALA 3.868 0.272 12 0 "[ . 1 .]"
1 24 GLU 2.909 0.276 3 0 "[ . 1 .]"
1 25 LEU 1.127 0.179 7 0 "[ . 1 .]"
1 26 GLU 0.606 0.134 12 0 "[ . 1 .]"
1 27 ARG 2.360 0.234 14 0 "[ . 1 .]"
1 28 LEU 3.095 0.226 14 0 "[ . 1 .]"
1 29 LYS 1.165 0.228 9 0 "[ . 1 .]"
1 30 SER 1.188 0.213 5 0 "[ . 1 .]"
1 31 GLU 0.066 0.066 9 0 "[ . 1 .]"
1 33 HIS 0.004 0.004 2 0 "[ . 1 .]"
1 34 ASP 2.674 0.240 4 0 "[ . 1 .]"
1 35 HIS 2.528 0.295 4 0 "[ . 1 .]"
1 36 ASP 1.771 0.221 10 0 "[ . 1 .]"
1 37 LYS 2.358 0.288 13 0 "[ . 1 .]"
1 38 LYS 2.192 0.295 4 0 "[ . 1 .]"
1 39 GLU 2.796 0.309 5 0 "[ . 1 .]"
1 40 ALA 4.484 0.628 14 2 "[ . 1 -+.]"
1 41 GLU 6.890 0.628 14 4 "[ - .* 1 *+.]"
1 42 ARG 16.276 1.145 4 15 [*-*+***********]
1 43 LYS 14.042 1.145 4 15 [***+****-******]
1 44 ALA 3.577 0.265 5 0 "[ . 1 .]"
1 45 LEU 0.902 0.151 6 0 "[ . 1 .]"
1 46 GLU 1.851 0.241 1 0 "[ . 1 .]"
1 47 ASP 2.254 0.240 3 0 "[ . 1 .]"
1 48 LYS 4.972 0.644 5 2 "[ - + 1 .]"
1 49 LEU 6.237 0.644 5 2 "[ - + 1 .]"
1 50 ALA 0.186 0.184 8 0 "[ . 1 .]"
1 51 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 52 TYR 0.000 0.000 . 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 2 SER H 1 2 SER HA 2.500 . 3.000 2.788 2.260 2.927 . 0 0 "[ . 1 .]" 1
2 1 2 SER HA 1 4 GLU H 4.400 3.400 5.400 4.135 3.377 5.732 0.332 9 0 "[ . 1 .]" 1
3 1 3 VAL H 1 3 VAL HA 2.500 . 3.000 2.815 2.281 2.941 . 0 0 "[ . 1 .]" 1
4 1 3 VAL HA 1 4 GLU H 3.500 3.000 4.000 3.271 2.289 3.592 0.711 9 1 "[ . +1 .]" 1
5 1 4 GLU H 1 4 GLU HA 2.500 . 3.000 2.736 2.234 2.936 . 0 0 "[ . 1 .]" 1
6 1 4 GLU H 1 4 GLU QB 3.500 2.500 5.000 2.721 2.268 3.375 0.232 2 0 "[ . 1 .]" 1
7 1 4 GLU H 1 5 LYS H 2.500 . 3.000 2.776 2.088 3.476 0.476 8 0 "[ . 1 .]" 1
8 1 4 GLU HA 1 5 LYS H 3.500 3.000 4.000 3.323 2.502 3.625 0.498 11 0 "[ . 1 .]" 1
9 1 4 GLU HA 1 6 LEU H 4.400 3.400 5.400 4.222 3.145 5.409 0.255 9 0 "[ . 1 .]" 1
10 1 4 GLU HA 1 7 THR H 3.500 3.000 4.000 3.999 3.046 4.519 0.519 4 1 "[ +. 1 .]" 1
11 1 4 GLU QB 1 5 LYS H 3.500 2.500 5.000 2.960 1.903 3.977 0.597 8 1 "[ . + 1 .]" 1
12 1 5 LYS H 1 6 LEU H 2.500 . 3.000 2.551 2.048 2.904 . 0 0 "[ . 1 .]" 1
13 1 5 LYS HA 1 6 LEU H 3.500 3.000 4.000 3.133 2.583 3.557 0.417 10 0 "[ . 1 .]" 1
14 1 6 LEU H 1 6 LEU QB 3.500 2.500 5.000 2.921 2.265 3.456 0.235 6 0 "[ . 1 .]" 1
15 1 6 LEU HA 1 7 THR H 3.500 3.000 4.000 3.343 2.929 3.645 0.071 4 0 "[ . 1 .]" 1
16 1 6 LEU QB 1 7 THR H 3.500 2.500 5.000 3.171 2.154 3.898 0.346 13 0 "[ . 1 .]" 1
17 1 7 THR H 1 7 THR HA 2.500 . 3.000 2.843 2.794 2.879 . 0 0 "[ . 1 .]" 1
18 1 7 THR H 1 7 THR HB 3.500 2.500 5.000 3.210 2.813 3.779 . 0 0 "[ . 1 .]" 1
19 1 7 THR H 1 8 ALA H 2.500 . 3.000 3.711 3.473 4.137 1.137 11 13 "[******** *+*- *]" 1
20 1 7 THR H 1 9 ASP H 4.000 3.500 5.000 4.736 3.324 5.330 0.330 13 0 "[ . 1 .]" 1
21 1 7 THR HA 1 8 ALA H 3.500 3.000 4.000 2.385 2.158 2.719 0.842 10 13 "[****** *+-****]" 1
22 1 7 THR HA 1 9 ASP H 4.400 3.400 5.400 3.553 3.118 4.072 0.282 1 0 "[ . 1 .]" 1
23 1 7 THR HA 1 10 ALA H 3.500 3.000 4.000 4.127 3.617 4.642 0.642 8 1 "[ . + 1 .]" 1
24 1 7 THR HB 1 8 ALA H 3.500 2.500 5.000 4.031 2.129 4.529 0.371 7 0 "[ . 1 .]" 1
25 1 8 ALA H 1 8 ALA HA 2.500 . 3.000 2.761 2.273 2.941 . 0 0 "[ . 1 .]" 1
26 1 8 ALA H 1 8 ALA MB 3.500 2.500 5.000 2.551 2.283 3.100 0.217 6 0 "[ . 1 .]" 1
27 1 8 ALA H 1 9 ASP H 2.500 . 3.000 2.294 1.780 3.117 0.220 9 0 "[ . 1 .]" 1
28 1 8 ALA MB 1 9 ASP H 3.500 2.500 5.000 2.783 2.441 3.074 0.059 4 0 "[ . 1 .]" 1
29 1 9 ASP H 1 9 ASP HA 2.500 . 3.000 2.817 2.768 2.850 . 0 0 "[ . 1 .]" 1
30 1 9 ASP H 1 9 ASP QB 3.500 2.500 5.000 2.431 2.274 2.611 0.226 1 0 "[ . 1 .]" 1
31 1 9 ASP H 1 10 ALA H 2.500 . 3.000 2.612 2.512 2.687 . 0 0 "[ . 1 .]" 1
32 1 9 ASP HA 1 10 ALA H 3.500 3.000 4.000 3.488 3.390 3.537 . 0 0 "[ . 1 .]" 1
33 1 9 ASP HA 1 11 GLU H 4.400 3.400 5.400 4.050 3.676 4.357 . 0 0 "[ . 1 .]" 1
34 1 9 ASP HA 1 12 LEU H 3.500 3.000 4.000 3.366 3.092 3.679 . 0 0 "[ . 1 .]" 1
35 1 9 ASP QB 1 10 ALA H 3.500 2.500 5.000 2.785 2.437 3.589 0.063 2 0 "[ . 1 .]" 1
36 1 10 ALA H 1 10 ALA HA 2.500 . 3.000 2.802 2.750 2.891 . 0 0 "[ . 1 .]" 1
37 1 10 ALA H 1 10 ALA MB 3.500 2.500 5.000 2.284 2.266 2.325 0.234 11 0 "[ . 1 .]" 1
38 1 10 ALA H 1 11 GLU H 2.500 . 3.000 2.737 2.406 2.993 . 0 0 "[ . 1 .]" 1
39 1 10 ALA H 1 12 LEU MD1 3.500 2.500 5.000 4.994 4.535 5.187 0.187 3 0 "[ . 1 .]" 1
40 1 10 ALA H 1 12 LEU MD2 3.500 2.500 5.000 5.175 5.006 5.368 0.368 10 0 "[ . 1 .]" 1
41 1 10 ALA HA 1 13 GLN H 3.500 3.000 4.000 3.460 3.037 3.907 . 0 0 "[ . 1 .]" 1
42 1 11 GLU H 1 11 GLU QB 3.500 2.500 5.000 2.391 2.288 2.475 0.212 8 0 "[ . 1 .]" 1
43 1 11 GLU H 1 11 GLU QG 3.500 2.500 5.000 3.054 2.373 4.060 0.127 2 0 "[ . 1 .]" 1
44 1 11 GLU H 1 12 LEU H 2.500 . 3.000 2.358 1.996 2.534 0.004 7 0 "[ . 1 .]" 1
45 1 11 GLU QB 1 12 LEU H 3.500 2.500 5.000 2.704 2.379 3.053 0.121 3 0 "[ . 1 .]" 1
46 1 12 LEU H 1 12 LEU HA 2.500 . 3.000 2.853 2.800 2.899 . 0 0 "[ . 1 .]" 1
47 1 12 LEU H 1 12 LEU QB 3.500 2.500 5.000 2.528 2.314 2.659 0.186 6 0 "[ . 1 .]" 1
48 1 12 LEU H 1 12 LEU HG 3.500 2.500 5.000 2.874 2.227 4.234 0.273 4 0 "[ . 1 .]" 1
49 1 12 LEU H 1 13 GLN H 2.500 . 3.000 2.502 2.206 2.711 . 0 0 "[ . 1 .]" 1
50 1 12 LEU HA 1 13 GLN H 3.500 3.000 4.000 3.488 3.419 3.534 . 0 0 "[ . 1 .]" 1
51 1 13 GLN H 1 13 GLN HA 2.500 . 3.000 2.825 2.788 2.874 . 0 0 "[ . 1 .]" 1
52 1 13 GLN H 1 13 GLN QB 3.500 2.500 5.000 2.380 2.267 2.497 0.233 7 0 "[ . 1 .]" 1
53 1 13 GLN H 1 14 ARG H 2.500 . 3.000 2.631 2.454 2.940 . 0 0 "[ . 1 .]" 1
54 1 13 GLN HA 1 15 LEU H 4.400 3.400 5.400 4.403 4.080 4.819 . 0 0 "[ . 1 .]" 1
55 1 14 ARG H 1 14 ARG HA 2.500 . 3.000 2.832 2.801 2.892 . 0 0 "[ . 1 .]" 1
56 1 14 ARG H 1 14 ARG QB 3.500 2.500 5.000 2.371 2.279 2.561 0.221 13 0 "[ . 1 .]" 1
57 1 14 ARG HA 1 16 LYS H 4.400 3.400 5.400 4.357 4.075 4.778 . 0 0 "[ . 1 .]" 1
58 1 14 ARG QB 1 15 LEU H 3.500 2.500 5.000 2.601 2.371 3.073 0.129 10 0 "[ . 1 .]" 1
59 1 15 LEU H 1 15 LEU HA 2.500 . 3.000 2.814 2.789 2.839 . 0 0 "[ . 1 .]" 1
60 1 15 LEU H 1 15 LEU HB2 3.500 2.500 5.000 2.516 2.432 2.616 0.068 5 0 "[ . 1 .]" 1
61 1 15 LEU H 1 15 LEU HB3 3.500 2.500 5.000 2.646 2.442 3.642 0.058 2 0 "[ . 1 .]" 1
62 1 15 LEU H 1 15 LEU MD1 3.500 2.500 5.000 4.043 3.696 4.169 . 0 0 "[ . 1 .]" 1
63 1 15 LEU H 1 15 LEU HG 3.500 2.500 5.000 4.183 2.283 4.524 0.217 13 0 "[ . 1 .]" 1
64 1 15 LEU HA 1 16 LYS H 3.500 3.000 4.000 3.509 3.446 3.553 . 0 0 "[ . 1 .]" 1
65 1 15 LEU HB2 1 16 LYS H 3.500 2.500 5.000 3.686 2.493 4.002 0.007 8 0 "[ . 1 .]" 1
66 1 15 LEU HB3 1 16 LYS H 3.500 2.500 5.000 2.728 2.433 3.779 0.067 15 0 "[ . 1 .]" 1
67 1 15 LEU HG 1 16 LYS H 3.500 3.000 4.000 3.862 3.483 4.219 0.219 13 0 "[ . 1 .]" 1
68 1 16 LYS H 1 16 LYS HA 2.500 . 3.000 2.837 2.777 2.895 . 0 0 "[ . 1 .]" 1
69 1 16 LYS H 1 16 LYS QB 3.500 2.500 5.000 2.350 2.275 2.535 0.225 1 0 "[ . 1 .]" 1
70 1 16 LYS H 1 17 ASN H 2.500 . 3.000 2.606 2.366 2.833 . 0 0 "[ . 1 .]" 1
71 1 16 LYS HA 1 18 GLU H 4.400 3.400 5.400 4.539 4.219 4.892 . 0 0 "[ . 1 .]" 1
72 1 16 LYS QB 1 17 ASN H 3.500 2.500 5.000 2.591 2.412 2.795 0.088 4 0 "[ . 1 .]" 1
73 1 17 ASN H 1 17 ASN HA 2.500 . 3.000 2.848 2.802 2.891 . 0 0 "[ . 1 .]" 1
74 1 17 ASN H 1 17 ASN QB 3.500 2.500 5.000 2.378 2.296 2.524 0.204 11 0 "[ . 1 .]" 1
75 1 18 GLU H 1 18 GLU HA 2.500 . 3.000 2.801 2.769 2.834 . 0 0 "[ . 1 .]" 1
76 1 18 GLU HA 1 19 ARG H 3.500 3.000 4.000 3.533 3.497 3.580 . 0 0 "[ . 1 .]" 1
77 1 18 GLU HB2 1 19 ARG H 3.500 2.500 5.000 3.402 2.506 3.879 . 0 0 "[ . 1 .]" 1
78 1 18 GLU HB3 1 19 ARG H 3.500 2.500 5.000 2.917 2.462 3.728 0.038 13 0 "[ . 1 .]" 1
79 1 19 ARG H 1 19 ARG HA 2.500 . 3.000 2.829 2.780 2.871 . 0 0 "[ . 1 .]" 1
80 1 19 ARG H 1 19 ARG QB 3.500 2.500 5.000 2.362 2.276 2.541 0.224 14 0 "[ . 1 .]" 1
81 1 19 ARG H 1 20 HIS H 2.500 . 3.000 2.650 2.469 2.936 . 0 0 "[ . 1 .]" 1
82 1 19 ARG HA 1 20 HIS H 3.500 3.000 4.000 3.521 3.449 3.561 . 0 0 "[ . 1 .]" 1
83 1 20 HIS H 1 20 HIS HA 2.500 . 3.000 2.828 2.769 2.868 . 0 0 "[ . 1 .]" 1
84 1 20 HIS H 1 20 HIS QB 3.500 2.500 5.000 2.362 2.237 2.453 0.263 13 0 "[ . 1 .]" 1
85 1 20 HIS H 1 21 GLU H 2.500 . 3.000 2.648 2.461 2.853 . 0 0 "[ . 1 .]" 1
86 1 20 HIS H 1 22 GLU H 4.000 3.500 5.000 4.061 3.718 4.271 . 0 0 "[ . 1 .]" 1
87 1 20 HIS HA 1 22 GLU H 4.400 3.400 5.400 4.278 3.964 4.538 . 0 0 "[ . 1 .]" 1
88 1 20 HIS HA 1 23 ALA H 3.500 3.000 4.000 3.399 3.103 3.671 . 0 0 "[ . 1 .]" 1
89 1 20 HIS QB 1 21 GLU H 3.500 2.500 5.000 2.636 2.404 2.807 0.096 13 0 "[ . 1 .]" 1
90 1 21 GLU H 1 21 GLU HA 2.500 . 3.000 2.831 2.802 2.853 . 0 0 "[ . 1 .]" 1
91 1 21 GLU H 1 21 GLU QB 3.500 2.500 5.000 2.349 2.248 2.552 0.252 6 0 "[ . 1 .]" 1
92 1 21 GLU H 1 22 GLU H 2.500 . 3.000 2.603 2.483 2.796 . 0 0 "[ . 1 .]" 1
93 1 21 GLU QB 1 22 GLU H 3.500 2.500 5.000 2.633 2.453 2.999 0.047 5 0 "[ . 1 .]" 1
94 1 22 GLU H 1 22 GLU HA 2.500 . 3.000 2.849 2.821 2.896 . 0 0 "[ . 1 .]" 1
95 1 22 GLU H 1 22 GLU QB 3.500 2.500 5.000 2.338 2.242 2.454 0.258 11 0 "[ . 1 .]" 1
96 1 22 GLU H 1 22 GLU QG 3.500 2.500 5.000 3.584 2.329 4.079 0.171 2 0 "[ . 1 .]" 1
97 1 22 GLU H 1 23 ALA H 2.500 . 3.000 2.603 2.341 2.799 . 0 0 "[ . 1 .]" 1
98 1 22 GLU HA 1 23 ALA H 3.500 3.000 4.000 3.520 3.365 3.622 . 0 0 "[ . 1 .]" 1
99 1 22 GLU HA 1 25 LEU H 3.500 3.000 4.000 3.500 3.249 3.733 . 0 0 "[ . 1 .]" 1
100 1 22 GLU QB 1 23 ALA H 3.500 2.500 5.000 2.707 2.386 3.086 0.114 4 0 "[ . 1 .]" 1
101 1 23 ALA H 1 23 ALA HA 2.500 . 3.000 2.830 2.675 2.900 . 0 0 "[ . 1 .]" 1
102 1 23 ALA H 1 23 ALA MB 3.500 2.500 5.000 2.280 2.228 2.333 0.272 12 0 "[ . 1 .]" 1
103 1 23 ALA H 1 24 GLU H 2.500 . 3.000 2.523 2.204 3.065 0.065 4 0 "[ . 1 .]" 1
104 1 23 ALA HA 1 24 GLU H 3.500 3.000 4.000 3.455 3.318 3.566 . 0 0 "[ . 1 .]" 1
105 1 23 ALA HA 1 26 GLU H 3.500 3.000 4.000 3.343 3.116 3.646 . 0 0 "[ . 1 .]" 1
106 1 23 ALA MB 1 24 GLU H 3.500 2.500 5.000 2.790 2.458 3.032 0.042 13 0 "[ . 1 .]" 1
107 1 24 GLU H 1 24 GLU HA 2.500 . 3.000 2.856 2.828 2.895 . 0 0 "[ . 1 .]" 1
108 1 24 GLU H 1 24 GLU QB 3.500 2.500 5.000 2.386 2.224 2.658 0.276 3 0 "[ . 1 .]" 1
109 1 24 GLU H 1 25 LEU H 2.500 . 3.000 2.574 2.434 2.805 . 0 0 "[ . 1 .]" 1
110 1 24 GLU HA 1 25 LEU H 3.500 3.000 4.000 3.530 3.496 3.558 . 0 0 "[ . 1 .]" 1
111 1 24 GLU QB 1 25 LEU H 3.500 2.500 5.000 2.589 2.335 3.458 0.165 7 0 "[ . 1 .]" 1
112 1 25 LEU H 1 25 LEU HA 2.500 . 3.000 2.805 2.774 2.842 . 0 0 "[ . 1 .]" 1
113 1 25 LEU H 1 25 LEU MD1 3.500 2.500 5.000 3.611 2.321 4.089 0.179 7 0 "[ . 1 .]" 1
114 1 25 LEU H 1 25 LEU MD2 3.500 2.500 5.000 3.708 2.975 4.251 . 0 0 "[ . 1 .]" 1
115 1 25 LEU H 1 26 GLU H 2.500 . 3.000 2.645 2.525 2.773 . 0 0 "[ . 1 .]" 1
116 1 26 GLU H 1 26 GLU HA 2.500 . 3.000 2.810 2.760 2.857 . 0 0 "[ . 1 .]" 1
117 1 26 GLU H 1 26 GLU QG 3.500 2.500 5.000 3.270 2.366 4.096 0.134 12 0 "[ . 1 .]" 1
118 1 26 GLU H 1 27 ARG H 2.500 . 3.000 2.750 2.557 2.953 . 0 0 "[ . 1 .]" 1
119 1 27 ARG H 1 27 ARG HA 2.500 . 3.000 2.855 2.827 2.885 . 0 0 "[ . 1 .]" 1
120 1 27 ARG H 1 27 ARG QB 3.500 2.500 5.000 2.351 2.266 2.625 0.234 14 0 "[ . 1 .]" 1
121 1 27 ARG HA 1 28 LEU H 3.500 3.000 4.000 3.468 3.421 3.508 . 0 0 "[ . 1 .]" 1
122 1 27 ARG HA 1 29 LYS H 4.400 3.400 5.400 4.167 3.749 4.573 . 0 0 "[ . 1 .]" 1
123 1 27 ARG QB 1 28 LEU H 3.500 2.500 5.000 2.853 2.658 3.555 . 0 0 "[ . 1 .]" 1
124 1 28 LEU H 1 28 LEU HA 2.500 . 3.000 2.848 2.817 2.898 . 0 0 "[ . 1 .]" 1
125 1 28 LEU H 1 28 LEU HB2 3.500 2.500 5.000 2.591 2.530 2.700 . 0 0 "[ . 1 .]" 1
126 1 28 LEU H 1 28 LEU QB 3.500 2.500 5.000 2.306 2.274 2.483 0.226 14 0 "[ . 1 .]" 1
127 1 28 LEU H 1 28 LEU HB3 3.500 2.500 5.000 2.628 2.490 3.605 0.010 12 0 "[ . 1 .]" 1
128 1 28 LEU H 1 28 LEU MD1 3.500 2.500 5.000 4.112 3.694 4.268 . 0 0 "[ . 1 .]" 1
129 1 28 LEU HA 1 29 LYS H 3.500 3.000 4.000 3.490 3.414 3.556 . 0 0 "[ . 1 .]" 1
130 1 28 LEU HA 1 31 GLU HB2 3.500 2.500 5.000 3.250 2.542 4.818 . 0 0 "[ . 1 .]" 1
131 1 28 LEU HA 1 31 GLU HB3 3.500 2.500 5.000 3.790 2.434 4.945 0.066 9 0 "[ . 1 .]" 1
132 1 28 LEU HB2 1 29 LYS H 3.500 2.500 5.000 3.859 2.827 4.124 . 0 0 "[ . 1 .]" 1
133 1 28 LEU HB3 1 29 LYS H 3.500 2.500 5.000 2.824 2.449 3.828 0.051 15 0 "[ . 1 .]" 1
134 1 29 LYS H 1 29 LYS QB 3.500 2.500 5.000 2.441 2.272 2.626 0.228 9 0 "[ . 1 .]" 1
135 1 29 LYS H 1 29 LYS QD 3.500 2.500 5.000 3.947 3.063 4.824 . 0 0 "[ . 1 .]" 1
136 1 30 SER H 1 30 SER HA 2.500 . 3.000 2.811 2.675 2.895 . 0 0 "[ . 1 .]" 1
137 1 30 SER H 1 30 SER QB 3.500 2.500 5.000 2.457 2.287 2.768 0.213 5 0 "[ . 1 .]" 1
138 1 33 HIS HB2 1 34 ASP H 3.500 2.500 5.000 3.643 2.598 4.222 . 0 0 "[ . 1 .]" 1
139 1 33 HIS HB3 1 34 ASP H 3.500 2.500 5.000 3.084 2.496 3.949 0.004 2 0 "[ . 1 .]" 1
140 1 34 ASP H 1 34 ASP HA 2.500 . 3.000 2.869 2.794 2.942 . 0 0 "[ . 1 .]" 1
141 1 34 ASP H 1 34 ASP QB 3.500 2.500 5.000 2.358 2.260 2.468 0.240 4 0 "[ . 1 .]" 1
142 1 34 ASP H 1 36 ASP H 4.000 3.500 5.000 4.193 3.828 4.890 . 0 0 "[ . 1 .]" 1
143 1 34 ASP HA 1 35 HIS H 3.500 3.000 4.000 3.368 3.225 3.557 . 0 0 "[ . 1 .]" 1
144 1 34 ASP HA 1 37 LYS H 3.500 3.000 4.000 3.523 2.967 4.239 0.239 14 0 "[ . 1 .]" 1
145 1 34 ASP QB 1 35 HIS H 3.500 2.500 5.000 3.122 2.444 3.449 0.056 4 0 "[ . 1 .]" 1
146 1 35 HIS H 1 35 HIS HA 2.500 . 3.000 2.855 2.766 2.940 . 0 0 "[ . 1 .]" 1
147 1 35 HIS H 1 35 HIS QB 3.500 2.500 5.000 2.368 2.272 2.497 0.228 11 0 "[ . 1 .]" 1
148 1 35 HIS HA 1 38 LYS H 3.500 3.000 4.000 3.563 2.897 4.295 0.295 4 0 "[ . 1 .]" 1
149 1 36 ASP H 1 36 ASP HA 2.500 . 3.000 2.859 2.806 2.937 . 0 0 "[ . 1 .]" 1
150 1 36 ASP H 1 36 ASP QB 3.500 2.500 5.000 2.388 2.279 2.587 0.221 10 0 "[ . 1 .]" 1
151 1 36 ASP H 1 37 LYS H 2.500 . 3.000 2.479 2.082 2.632 . 0 0 "[ . 1 .]" 1
152 1 36 ASP HA 1 38 LYS H 4.400 3.400 5.400 4.265 3.546 5.409 0.009 15 0 "[ . 1 .]" 1
153 1 36 ASP QB 1 37 LYS H 3.500 2.500 5.000 3.031 2.678 3.554 . 0 0 "[ . 1 .]" 1
154 1 37 LYS H 1 37 LYS HA 2.500 . 3.000 2.889 2.783 2.940 . 0 0 "[ . 1 .]" 1
155 1 37 LYS H 1 37 LYS QB 3.500 2.500 5.000 2.545 2.276 2.881 0.224 12 0 "[ . 1 .]" 1
156 1 37 LYS H 1 38 LYS H 2.500 . 3.000 2.419 1.962 3.206 0.206 4 0 "[ . 1 .]" 1
157 1 37 LYS H 1 39 GLU H 4.000 3.500 5.000 4.643 3.716 5.288 0.288 13 0 "[ . 1 .]" 1
158 1 37 LYS QB 1 38 LYS H 3.500 2.500 5.000 3.126 2.423 4.026 0.077 15 0 "[ . 1 .]" 1
159 1 38 LYS H 1 38 LYS HA 2.500 . 3.000 2.765 2.230 2.940 . 0 0 "[ . 1 .]" 1
160 1 38 LYS H 1 38 LYS QB 3.500 2.500 5.000 2.644 2.304 3.389 0.196 12 0 "[ . 1 .]" 1
161 1 38 LYS QB 1 39 GLU H 3.500 2.500 5.000 3.175 2.299 3.985 0.201 7 0 "[ . 1 .]" 1
162 1 39 GLU H 1 39 GLU HA 2.500 . 3.000 2.855 2.755 2.920 . 0 0 "[ . 1 .]" 1
163 1 39 GLU H 1 39 GLU QB 3.500 2.500 5.000 2.738 2.257 3.256 0.243 12 0 "[ . 1 .]" 1
164 1 39 GLU H 1 39 GLU QG 3.500 2.500 5.000 3.225 2.191 4.403 0.309 5 0 "[ . 1 .]" 1
165 1 40 ALA H 1 40 ALA HA 2.500 . 3.000 2.662 2.217 2.924 . 0 0 "[ . 1 .]" 1
166 1 40 ALA H 1 40 ALA MB 3.500 2.500 5.000 2.689 2.284 2.974 0.216 1 0 "[ . 1 .]" 1
167 1 40 ALA HA 1 41 GLU H 3.500 3.000 4.000 2.819 2.372 3.567 0.628 14 2 "[ . 1 -+.]" 1
168 1 41 GLU H 1 41 GLU HA 2.500 . 3.000 2.687 2.208 2.941 . 0 0 "[ . 1 .]" 1
169 1 41 GLU H 1 41 GLU QB 3.500 2.500 5.000 2.783 2.420 3.381 0.080 12 0 "[ . 1 .]" 1
170 1 41 GLU H 1 42 ARG H 2.500 . 3.000 3.037 2.090 3.556 0.556 6 2 "[ - .+ 1 .]" 1
171 1 41 GLU QB 1 42 ARG H 3.500 2.500 5.000 3.432 2.472 4.025 0.028 11 0 "[ . 1 .]" 1
172 1 42 ARG H 1 42 ARG HA 2.500 . 3.000 2.805 2.734 2.871 . 0 0 "[ . 1 .]" 1
173 1 42 ARG H 1 42 ARG QB 3.500 2.500 5.000 2.795 2.466 3.305 0.034 8 0 "[ . 1 .]" 1
174 1 42 ARG H 1 43 LYS H 2.500 . 3.000 3.872 3.652 4.145 1.145 4 15 [***+****-******] 1
175 1 42 ARG QB 1 43 LYS H 3.500 2.500 5.000 3.237 2.312 3.753 0.188 4 0 "[ . 1 .]" 1
176 1 43 LYS H 1 43 LYS HA 2.500 . 3.000 2.809 2.718 2.896 . 0 0 "[ . 1 .]" 1
177 1 43 LYS H 1 43 LYS QB 3.500 2.500 5.000 2.484 2.307 2.676 0.193 13 0 "[ . 1 .]" 1
178 1 43 LYS H 1 44 ALA H 2.500 . 3.000 2.694 2.310 3.013 0.013 14 0 "[ . 1 .]" 1
179 1 43 LYS HA 1 45 LEU H 4.400 3.400 5.400 4.048 3.327 4.578 0.073 5 0 "[ . 1 .]" 1
180 1 44 ALA H 1 44 ALA HA 2.500 . 3.000 2.798 2.751 2.876 . 0 0 "[ . 1 .]" 1
181 1 44 ALA H 1 44 ALA MB 3.500 2.500 5.000 2.286 2.235 2.307 0.265 5 0 "[ . 1 .]" 1
182 1 44 ALA H 1 45 LEU H 2.500 . 3.000 2.773 2.464 3.020 0.020 3 0 "[ . 1 .]" 1
183 1 44 ALA HA 1 47 ASP H 3.500 3.000 4.000 3.679 3.032 4.025 0.025 8 0 "[ . 1 .]" 1
184 1 44 ALA MB 1 45 LEU H 3.500 2.500 5.000 2.649 2.349 3.198 0.151 6 0 "[ . 1 .]" 1
185 1 45 LEU H 1 45 LEU HA 2.500 . 3.000 2.844 2.739 2.942 . 0 0 "[ . 1 .]" 1
186 1 45 LEU H 1 45 LEU HB2 3.500 2.500 5.000 2.488 2.411 2.605 0.089 11 0 "[ . 1 .]" 1
187 1 45 LEU H 1 45 LEU HB3 3.500 2.500 5.000 3.253 2.441 3.687 0.059 6 0 "[ . 1 .]" 1
188 1 45 LEU H 1 46 GLU H 2.500 . 3.000 2.524 2.120 2.888 . 0 0 "[ . 1 .]" 1
189 1 45 LEU H 1 47 ASP H 4.000 3.500 5.000 4.087 3.482 4.601 0.018 5 0 "[ . 1 .]" 1
190 1 45 LEU HA 1 46 GLU H 3.500 3.000 4.000 3.466 3.293 3.587 . 0 0 "[ . 1 .]" 1
191 1 45 LEU HA 1 47 ASP H 4.400 3.400 5.400 4.298 3.825 4.973 . 0 0 "[ . 1 .]" 1
192 1 45 LEU HA 1 48 LYS H 3.500 3.000 4.000 3.693 3.326 4.027 0.027 15 0 "[ . 1 .]" 1
193 1 45 LEU HB2 1 46 GLU H 3.500 2.500 5.000 3.300 2.500 4.320 . 0 0 "[ . 1 .]" 1
194 1 45 LEU HB3 1 46 GLU H 3.500 2.500 5.000 3.519 2.567 4.127 . 0 0 "[ . 1 .]" 1
195 1 46 GLU H 1 46 GLU HA 2.500 . 3.000 2.861 2.766 2.937 . 0 0 "[ . 1 .]" 1
196 1 46 GLU H 1 46 GLU QB 3.500 2.500 5.000 2.397 2.259 2.765 0.241 1 0 "[ . 1 .]" 1
197 1 46 GLU H 1 47 ASP H 2.500 . 3.000 2.450 2.058 2.754 . 0 0 "[ . 1 .]" 1
198 1 46 GLU HA 1 47 ASP H 3.500 3.000 4.000 3.482 3.389 3.562 . 0 0 "[ . 1 .]" 1
199 1 47 ASP H 1 47 ASP HA 2.500 . 3.000 2.853 2.763 2.942 . 0 0 "[ . 1 .]" 1
200 1 47 ASP H 1 47 ASP QB 3.500 2.500 5.000 2.353 2.260 2.472 0.240 3 0 "[ . 1 .]" 1
201 1 47 ASP H 1 48 LYS H 2.500 . 3.000 2.532 2.009 2.938 . 0 0 "[ . 1 .]" 1
202 1 47 ASP HA 1 48 LYS H 3.500 3.000 4.000 3.446 3.249 3.559 . 0 0 "[ . 1 .]" 1
203 1 48 LYS H 1 48 LYS QB 3.500 2.500 5.000 2.580 2.245 3.341 0.255 5 0 "[ . 1 .]" 1
204 1 48 LYS HA 1 49 LEU H 3.500 3.000 4.000 3.077 2.356 3.617 0.644 5 2 "[ - + 1 .]" 1
205 1 48 LYS QB 1 49 LEU H 3.500 2.500 5.000 2.961 2.218 4.105 0.282 6 0 "[ . 1 .]" 1
206 1 49 LEU H 1 49 LEU HA 2.500 . 3.000 2.769 2.226 2.933 . 0 0 "[ . 1 .]" 1
207 1 49 LEU H 1 49 LEU QB 3.500 2.500 5.000 2.530 2.234 3.046 0.266 2 0 "[ . 1 .]" 1
208 1 49 LEU H 1 49 LEU MD1 3.500 2.500 4.500 3.885 3.062 4.407 . 0 0 "[ . 1 .]" 1
209 1 49 LEU H 1 49 LEU MD2 3.500 2.500 4.500 4.020 3.113 4.948 0.448 8 0 "[ . 1 .]" 1
210 1 49 LEU H 1 50 ALA H 2.500 . 3.000 2.650 2.000 3.184 0.184 8 0 "[ . 1 .]" 1
211 1 49 LEU HA 1 50 ALA H 3.500 3.000 4.000 3.353 2.998 3.566 0.002 5 0 "[ . 1 .]" 1
212 1 50 ALA H 1 50 ALA HA 2.500 . 3.000 2.822 2.294 2.942 . 0 0 "[ . 1 .]" 1
213 1 51 ASP H 1 51 ASP HA 2.500 . 3.000 2.682 2.255 2.945 . 0 0 "[ . 1 .]" 1
214 1 52 TYR H 1 52 TYR HA 2.500 . 3.000 2.683 2.218 2.940 . 0 0 "[ . 1 .]" 1
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