NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
641211 |
6kow   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6kow
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 377
_Distance_constraint_stats_list.Viol_count 1290
_Distance_constraint_stats_list.Viol_total 2843.349
_Distance_constraint_stats_list.Viol_max 0.782
_Distance_constraint_stats_list.Viol_rms 0.0601
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0189
_Distance_constraint_stats_list.Viol_average_violations_only 0.1102
_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 ILE 1.193 0.151 6 0 "[ . 1 . 2]"
1 4 PHE 1.495 0.151 6 0 "[ . 1 . 2]"
1 5 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LEU 0.061 0.033 9 0 "[ . 1 . 2]"
1 9 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 THR 0.539 0.065 4 0 "[ . 1 . 2]"
1 13 ILE 0.041 0.041 16 0 "[ . 1 . 2]"
1 14 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LEU 1.681 0.219 20 0 "[ . 1 . 2]"
1 16 GLU 0.199 0.066 6 0 "[ . 1 . 2]"
1 17 VAL 1.872 0.188 5 0 "[ . 1 . 2]"
1 18 GLU 2.083 0.300 16 0 "[ . 1 . 2]"
1 19 PRO 0.067 0.060 16 0 "[ . 1 . 2]"
1 20 SER 1.657 0.192 10 0 "[ . 1 . 2]"
1 21 ASP 5.100 0.283 1 0 "[ . 1 . 2]"
1 22 THR 2.009 0.223 13 0 "[ . 1 . 2]"
1 23 ILE 6.639 0.311 19 0 "[ . 1 . 2]"
1 24 GLU 4.187 0.144 10 0 "[ . 1 . 2]"
1 25 ASN 5.048 0.263 20 0 "[ . 1 . 2]"
1 26 VAL 4.251 0.202 19 0 "[ . 1 . 2]"
1 27 LYS 8.840 0.202 19 0 "[ . 1 . 2]"
1 28 ALA 1.733 0.083 3 0 "[ . 1 . 2]"
1 29 LYS 3.311 0.190 16 0 "[ . 1 . 2]"
1 30 ILE 8.290 0.242 4 0 "[ . 1 . 2]"
1 31 GLN 7.382 0.287 18 0 "[ . 1 . 2]"
1 32 ASP 2.222 0.173 3 0 "[ . 1 . 2]"
1 33 LYS 11.684 0.533 14 1 "[ . 1 +. 2]"
1 34 GLU 3.992 0.116 6 0 "[ . 1 . 2]"
1 35 GLY 2.609 0.194 13 0 "[ . 1 . 2]"
1 36 ILE 21.078 0.447 13 0 "[ . 1 . 2]"
1 38 PRO 4.634 0.242 4 0 "[ . 1 . 2]"
1 39 ASP 2.984 0.193 13 0 "[ . 1 . 2]"
1 40 GLN 6.850 0.193 13 0 "[ . 1 . 2]"
1 41 GLN 1.896 0.359 8 0 "[ . 1 . 2]"
1 42 ARG 5.638 0.285 9 0 "[ . 1 . 2]"
1 43 LEU 14.052 0.782 15 1 "[ . 1 + 2]"
1 44 ILE 9.717 0.282 5 0 "[ . 1 . 2]"
1 45 PHE 2.772 0.188 2 0 "[ . 1 . 2]"
1 46 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 LYS 6.956 0.427 7 0 "[ . 1 . 2]"
1 49 GLN 9.761 0.324 7 0 "[ . 1 . 2]"
1 50 LEU 0.304 0.140 18 0 "[ . 1 . 2]"
1 51 GLU 0.141 0.023 18 0 "[ . 1 . 2]"
1 55 THR 0.154 0.061 5 0 "[ . 1 . 2]"
1 56 LEU 1.745 0.102 2 0 "[ . 1 . 2]"
1 57 SER 1.657 0.192 10 0 "[ . 1 . 2]"
1 58 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 TYR 0.759 0.158 2 0 "[ . 1 . 2]"
1 60 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 ILE 1.207 0.342 14 0 "[ . 1 . 2]"
1 63 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 LEU 0.027 0.015 12 0 "[ . 1 . 2]"
1 70 VAL 0.345 0.068 8 0 "[ . 1 . 2]"
1 71 LEU 0.769 0.369 17 0 "[ . 1 . 2]"
1 72 ARG 2.594 0.369 17 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 3 ILE H 1 3 ILE MD 3.133 . 4.360 3.404 1.861 4.332 0.045 13 0 "[ . 1 . 2]" 1
2 1 3 ILE H 1 16 GLU HA 2.715 . 3.637 3.342 2.604 3.703 0.066 6 0 "[ . 1 . 2]" 1
3 1 3 ILE HA 1 4 PHE H 2.967 . 4.068 2.206 2.172 2.248 . 0 0 "[ . 1 . 2]" 1
4 1 3 ILE HB 1 4 PHE H 3.280 . 4.625 3.850 3.015 4.403 . 0 0 "[ . 1 . 2]" 1
5 1 3 ILE MD 1 4 PHE H 3.473 . 4.981 4.931 4.370 5.132 0.151 6 0 "[ . 1 . 2]" 1
6 1 4 PHE H 1 4 PHE HA 2.616 . 3.471 2.961 2.922 3.012 . 0 0 "[ . 1 . 2]" 1
7 1 4 PHE H 1 4 PHE HB2 3.523 . 5.074 2.400 2.310 2.553 . 0 0 "[ . 1 . 2]" 1
8 1 4 PHE H 1 69 LEU H 3.248 . 4.567 4.273 3.680 4.582 0.015 12 0 "[ . 1 . 2]" 1
9 1 4 PHE HA 1 5 VAL H 2.762 . 3.715 2.307 2.204 2.388 . 0 0 "[ . 1 . 2]" 1
10 1 4 PHE HA 1 12 THR MG 3.042 . 4.198 4.211 4.072 4.263 0.065 4 0 "[ . 1 . 2]" 1
11 1 4 PHE HB2 1 68 HIS HA 4.202 . 6.409 2.719 2.341 3.618 . 0 0 "[ . 1 . 2]" 1
12 1 4 PHE HB3 1 5 VAL H 3.875 . 5.752 2.832 2.547 3.226 . 0 0 "[ . 1 . 2]" 1
13 1 4 PHE HB3 1 68 HIS HA 3.858 . 5.718 4.110 3.524 4.900 . 0 0 "[ . 1 . 2]" 1
14 1 5 VAL H 1 5 VAL HB 3.293 . 4.648 2.840 2.716 3.368 . 0 0 "[ . 1 . 2]" 1
15 1 5 VAL H 1 5 VAL MG1 3.242 . 4.556 3.840 2.122 3.977 . 0 0 "[ . 1 . 2]" 1
16 1 5 VAL HA 1 69 LEU H 3.436 . 4.912 2.982 2.303 3.545 . 0 0 "[ . 1 . 2]" 1
17 1 5 VAL MG1 1 7 THR MG 4.136 . 6.274 3.467 2.804 4.885 . 0 0 "[ . 1 . 2]" 1
18 1 5 VAL MG1 1 69 LEU H 3.625 . 5.268 4.491 3.415 5.124 . 0 0 "[ . 1 . 2]" 1
19 1 5 VAL MG2 1 69 LEU HB2 2.535 . 3.339 2.477 2.191 3.190 . 0 0 "[ . 1 . 2]" 1
20 1 6 LYS HA 1 7 THR H 2.927 . 3.998 2.205 2.183 2.301 . 0 0 "[ . 1 . 2]" 1
21 1 7 THR H 1 7 THR MG 3.074 . 4.255 2.651 2.118 3.829 . 0 0 "[ . 1 . 2]" 1
22 1 7 THR HA 1 7 THR MG 2.713 . 3.633 2.394 2.256 2.462 . 0 0 "[ . 1 . 2]" 1
23 1 7 THR HA 1 8 LEU H 2.936 . 4.014 2.504 2.330 2.669 . 0 0 "[ . 1 . 2]" 1
24 1 8 LEU H 1 8 LEU HB2 3.329 . 4.714 2.654 2.321 3.637 . 0 0 "[ . 1 . 2]" 1
25 1 8 LEU H 1 71 LEU MD2 3.856 . 5.714 4.831 3.923 5.747 0.033 9 0 "[ . 1 . 2]" 1
26 1 9 THR MG 1 10 GLY H 3.042 . 4.199 4.116 4.043 4.178 . 0 0 "[ . 1 . 2]" 1
27 1 10 GLY H 1 10 GLY HA2 2.964 . 4.062 2.398 2.383 2.412 . 0 0 "[ . 1 . 2]" 1
28 1 10 GLY H 1 10 GLY HA3 2.877 . 3.912 2.964 2.949 2.976 . 0 0 "[ . 1 . 2]" 1
29 1 11 LYS H 1 11 LYS HB2 3.193 . 4.468 2.453 2.317 2.544 . 0 0 "[ . 1 . 2]" 1
30 1 11 LYS H 1 11 LYS HG2 3.842 . 5.687 3.913 2.627 4.580 . 0 0 "[ . 1 . 2]" 1
31 1 12 THR HA 1 13 ILE H 2.584 . 3.419 2.234 2.181 2.316 . 0 0 "[ . 1 . 2]" 1
32 1 13 ILE HA 1 14 THR H 2.930 . 4.003 2.291 2.227 2.359 . 0 0 "[ . 1 . 2]" 1
33 1 13 ILE MD 1 30 ILE HA 3.553 2.338 4.768 4.063 3.402 4.809 0.041 16 0 "[ . 1 . 2]" 1
34 1 14 THR HA 1 15 LEU H 2.423 . 3.157 2.203 2.186 2.259 . 0 0 "[ . 1 . 2]" 1
35 1 14 THR HB 1 14 THR MG 2.755 . 3.704 2.145 2.142 2.148 . 0 0 "[ . 1 . 2]" 1
36 1 15 LEU H 1 15 LEU MD1 2.914 . 3.976 3.918 3.768 4.195 0.219 20 0 "[ . 1 . 2]" 1
37 1 15 LEU HA 1 16 GLU H 2.833 . 3.836 2.201 2.183 2.233 . 0 0 "[ . 1 . 2]" 1
38 1 15 LEU MD1 1 29 LYS H 3.764 . 5.719 4.750 4.034 5.774 0.055 20 0 "[ . 1 . 2]" 1
39 1 15 LEU MD1 1 30 ILE H 3.270 2.292 4.248 4.203 3.773 4.338 0.090 10 0 "[ . 1 . 2]" 1
40 1 15 LEU MD2 1 29 LYS HB2 3.215 2.360 4.070 3.437 2.426 4.082 0.012 19 0 "[ . 1 . 2]" 1
41 1 15 LEU MD2 1 30 ILE MD 3.299 2.480 4.118 3.704 2.607 4.224 0.106 3 0 "[ . 1 . 2]" 1
42 1 16 GLU H 1 16 GLU HB3 2.972 . 4.076 3.228 2.538 3.705 . 0 0 "[ . 1 . 2]" 1
43 1 16 GLU HA 1 17 VAL H 3.185 . 4.453 2.192 2.180 2.214 . 0 0 "[ . 1 . 2]" 1
44 1 17 VAL HA 1 18 GLU H 2.850 . 3.865 2.315 2.275 2.376 . 0 0 "[ . 1 . 2]" 1
45 1 17 VAL HB 1 18 GLU H 2.837 . 3.843 3.837 2.888 4.031 0.188 5 0 "[ . 1 . 2]" 1
46 1 17 VAL MG2 1 18 GLU H 3.387 . 4.821 2.252 1.987 3.837 . 0 0 "[ . 1 . 2]" 1
47 1 17 VAL MG2 1 21 ASP H 3.073 . 4.254 3.845 3.358 4.288 0.034 3 0 "[ . 1 . 2]" 1
48 1 18 GLU H 1 18 GLU HB2 2.484 . 3.255 2.566 2.353 3.555 0.300 16 0 "[ . 1 . 2]" 1
49 1 18 GLU HA 1 18 GLU HB2 2.482 . 3.252 3.005 2.627 3.032 . 0 0 "[ . 1 . 2]" 1
50 1 18 GLU HA 1 19 PRO HD2 2.399 . 3.118 2.398 2.332 2.516 . 0 0 "[ . 1 . 2]" 1
51 1 18 GLU HB2 1 20 SER H 3.736 . 5.481 3.518 2.504 3.845 . 0 0 "[ . 1 . 2]" 1
52 1 18 GLU HB2 1 21 ASP H 3.272 . 4.610 4.046 3.440 4.567 . 0 0 "[ . 1 . 2]" 1
53 1 18 GLU HB3 1 20 SER H 3.043 . 4.200 2.753 2.452 4.142 . 0 0 "[ . 1 . 2]" 1
54 1 19 PRO HA 1 19 PRO HB2 2.347 . 3.035 2.872 2.704 3.013 . 0 0 "[ . 1 . 2]" 1
55 1 19 PRO HA 1 20 SER H 2.816 . 3.807 3.487 3.426 3.537 . 0 0 "[ . 1 . 2]" 1
56 1 19 PRO HA 1 56 LEU MD1 3.200 2.200 4.200 3.214 2.254 4.260 0.060 16 0 "[ . 1 . 2]" 1
57 1 19 PRO HB2 1 19 PRO HG2 1.960 . 2.440 2.323 2.318 2.332 . 0 0 "[ . 1 . 2]" 1
58 1 19 PRO HB2 1 20 SER H 3.144 . 4.380 3.365 2.945 3.814 . 0 0 "[ . 1 . 2]" 1
59 1 20 SER H 1 20 SER HB2 3.414 . 4.871 3.428 2.713 3.631 . 0 0 "[ . 1 . 2]" 1
60 1 20 SER H 1 20 SER HB3 3.289 . 4.641 3.026 2.700 3.668 . 0 0 "[ . 1 . 2]" 1
61 1 20 SER H 1 21 ASP H 2.831 . 3.833 2.684 2.461 2.894 . 0 0 "[ . 1 . 2]" 1
62 1 20 SER HA 1 21 ASP H 3.457 . 4.951 3.211 3.078 3.392 . 0 0 "[ . 1 . 2]" 1
63 1 20 SER HA 1 57 SER H 3.243 . 4.557 2.973 2.559 3.367 . 0 0 "[ . 1 . 2]" 1
64 1 20 SER HB3 1 57 SER H 3.258 . 4.585 4.668 4.609 4.777 0.192 10 0 "[ . 1 . 2]" 1
65 1 21 ASP H 1 21 ASP HA . . 2.806 2.836 2.798 2.884 0.078 6 0 "[ . 1 . 2]" 1
66 1 21 ASP H 1 21 ASP HB2 . . 3.404 2.369 2.116 3.562 0.158 16 0 "[ . 1 . 2]" 1
67 1 21 ASP H 1 21 ASP HB3 3.051 . 3.272 3.221 2.819 3.555 0.283 1 0 "[ . 1 . 2]" 1
68 1 21 ASP H 1 55 THR MG 3.305 . 4.670 3.965 3.425 4.582 . 0 0 "[ . 1 . 2]" 1
69 1 21 ASP H 1 56 LEU MD1 3.713 2.147 4.949 3.610 3.057 4.200 . 0 0 "[ . 1 . 2]" 1
70 1 21 ASP HA 1 21 ASP HB2 2.479 . 3.247 2.825 2.596 3.015 . 0 0 "[ . 1 . 2]" 1
71 1 21 ASP HA 1 21 ASP HB3 2.549 . 3.144 2.773 2.314 3.023 . 0 0 "[ . 1 . 2]" 1
72 1 21 ASP HA 1 22 THR H 2.814 . 3.803 2.407 2.255 2.693 . 0 0 "[ . 1 . 2]" 1
73 1 21 ASP HB2 1 22 THR H 3.629 . 5.276 3.912 1.998 4.394 . 0 0 "[ . 1 . 2]" 1
74 1 21 ASP HB2 1 56 LEU MD1 2.845 . 3.857 3.830 3.469 3.943 0.086 17 0 "[ . 1 . 2]" 1
75 1 21 ASP HB3 1 22 THR H 2.497 . 3.277 3.144 2.697 3.442 0.165 13 0 "[ . 1 . 2]" 1
76 1 21 ASP HB3 1 26 VAL MG2 2.766 2.384 3.722 3.358 2.410 3.726 0.004 12 0 "[ . 1 . 2]" 1
77 1 22 THR H 1 22 THR HB 3.161 . 4.036 3.497 2.669 3.895 . 0 0 "[ . 1 . 2]" 1
78 1 22 THR H 1 22 THR MG 3.254 2.110 3.644 2.627 2.171 3.867 0.223 13 0 "[ . 1 . 2]" 1
79 1 22 THR H 1 25 ASN HB2 3.568 . 5.160 2.843 1.916 3.559 0.060 16 0 "[ . 1 . 2]" 1
80 1 22 THR H 1 25 ASN HB3 3.633 2.041 3.679 3.014 2.393 3.678 . 0 0 "[ . 1 . 2]" 1
81 1 22 THR HA 1 22 THR HB 2.846 . 3.859 2.562 2.378 3.025 . 0 0 "[ . 1 . 2]" 1
82 1 22 THR HB 1 22 THR MG . . 2.523 2.144 2.137 2.148 . 0 0 "[ . 1 . 2]" 1
83 1 22 THR HB 1 23 ILE H 2.847 . 3.860 2.876 2.247 3.868 0.008 13 0 "[ . 1 . 2]" 1
84 1 22 THR HB 1 24 GLU H 3.857 . 5.717 3.188 2.685 3.797 . 0 0 "[ . 1 . 2]" 1
85 1 22 THR MG 1 23 ILE H 2.995 . 4.116 3.497 1.804 4.074 0.070 10 0 "[ . 1 . 2]" 1
86 1 22 THR MG 1 55 THR HA 2.787 . 3.758 3.606 3.216 3.819 0.061 5 0 "[ . 1 . 2]" 1
87 1 23 ILE H 1 23 ILE HB 3.160 . 4.408 2.575 2.287 2.871 . 0 0 "[ . 1 . 2]" 1
88 1 23 ILE H 1 23 ILE MD 3.348 . 4.749 2.841 1.760 3.486 0.187 16 0 "[ . 1 . 2]" 1
89 1 23 ILE H 1 23 ILE HG12 3.380 . 3.519 2.922 1.860 3.746 0.227 10 0 "[ . 1 . 2]" 1
90 1 23 ILE H 1 23 ILE HG13 2.940 . 4.020 2.882 2.004 3.960 . 0 0 "[ . 1 . 2]" 1
91 1 23 ILE H 1 24 GLU HG2 2.834 . 3.838 3.728 3.289 3.981 0.143 9 0 "[ . 1 . 2]" 1
92 1 23 ILE HA 1 23 ILE MD 2.827 2.150 3.504 2.955 2.084 3.815 0.311 19 0 "[ . 1 . 2]" 1
93 1 23 ILE HA 1 23 ILE HG12 3.115 . 4.328 3.010 2.482 3.664 . 0 0 "[ . 1 . 2]" 1
94 1 23 ILE HA 1 23 ILE HG13 3.127 . 4.349 3.142 2.507 3.763 . 0 0 "[ . 1 . 2]" 1
95 1 23 ILE HA 1 26 VAL H 2.982 . 4.094 3.316 3.101 3.551 . 0 0 "[ . 1 . 2]" 1
96 1 23 ILE HA 1 26 VAL HB 2.505 . 3.289 3.161 2.834 3.364 0.075 19 0 "[ . 1 . 2]" 1
97 1 23 ILE HA 1 26 VAL MG1 3.818 2.962 4.674 4.398 4.102 4.625 . 0 0 "[ . 1 . 2]" 1
98 1 23 ILE HA 1 56 LEU MD1 3.831 2.609 5.053 4.593 3.312 5.128 0.075 2 0 "[ . 1 . 2]" 1
99 1 23 ILE HB 1 24 GLU H 3.540 . 5.106 2.497 2.214 3.163 . 0 0 "[ . 1 . 2]" 1
100 1 23 ILE HG12 1 59 TYR QE 3.121 . 4.338 3.814 2.345 4.479 0.141 15 0 "[ . 1 . 2]" 1
101 1 23 ILE HG13 1 59 TYR QE 3.190 . 4.462 3.720 2.444 4.620 0.158 2 0 "[ . 1 . 2]" 1
102 1 24 GLU H 1 24 GLU HA 2.856 . 3.875 2.828 2.778 2.941 . 0 0 "[ . 1 . 2]" 1
103 1 24 GLU H 1 27 LYS QB 3.433 . 4.906 4.998 4.948 5.049 0.143 3 0 "[ . 1 . 2]" 1
104 1 24 GLU HA 1 24 GLU HB2 2.288 . 2.942 2.684 2.498 3.021 0.079 8 0 "[ . 1 . 2]" 1
105 1 24 GLU HA 1 25 ASN H 2.811 . 3.799 3.516 3.474 3.550 . 0 0 "[ . 1 . 2]" 1
106 1 24 GLU HA 1 27 LYS H 2.862 2.315 3.886 3.729 3.451 3.952 0.066 12 0 "[ . 1 . 2]" 1
107 1 24 GLU HA 1 27 LYS QB 2.860 2.029 3.691 2.606 2.421 2.875 . 0 0 "[ . 1 . 2]" 1
108 1 24 GLU HA 1 28 ALA MB 4.391 3.677 6.005 4.632 4.138 5.049 . 0 0 "[ . 1 . 2]" 1
109 1 24 GLU HB2 1 25 ASN H 2.708 . 3.624 3.481 2.667 3.768 0.144 10 0 "[ . 1 . 2]" 1
110 1 24 GLU HG2 1 25 ASN H 2.884 . 3.924 3.218 2.311 3.993 0.069 8 0 "[ . 1 . 2]" 1
111 1 25 ASN H 1 25 ASN HA 2.337 . 3.020 2.881 2.853 2.902 . 0 0 "[ . 1 . 2]" 1
112 1 25 ASN H 1 25 ASN HB2 . . 3.221 2.493 2.213 2.723 . 0 0 "[ . 1 . 2]" 1
113 1 25 ASN H 1 25 ASN HB3 3.053 . 3.263 2.768 2.409 3.526 0.263 20 0 "[ . 1 . 2]" 1
114 1 25 ASN H 1 26 VAL MG1 4.248 2.762 5.734 5.844 5.794 5.894 0.160 17 0 "[ . 1 . 2]" 1
115 1 25 ASN HA 1 25 ASN HB2 2.346 . 3.034 2.608 2.422 3.018 . 0 0 "[ . 1 . 2]" 1
116 1 25 ASN HA 1 25 ASN HB3 2.436 . 3.178 2.947 2.584 3.039 . 0 0 "[ . 1 . 2]" 1
117 1 25 ASN HA 1 26 VAL H 2.791 . 3.764 3.556 3.527 3.579 . 0 0 "[ . 1 . 2]" 1
118 1 25 ASN HA 1 28 ALA H 2.819 2.627 3.812 3.624 3.459 3.845 0.033 12 0 "[ . 1 . 2]" 1
119 1 25 ASN HA 1 28 ALA MB 2.102 . 2.654 2.652 2.523 2.713 0.059 3 0 "[ . 1 . 2]" 1
120 1 25 ASN HB2 1 26 VAL H 3.053 . 4.218 3.567 2.597 3.905 . 0 0 "[ . 1 . 2]" 1
121 1 26 VAL H 1 26 VAL HB 3.099 . 4.300 2.614 2.514 2.667 . 0 0 "[ . 1 . 2]" 1
122 1 26 VAL H 1 26 VAL MG1 2.996 . 4.118 3.760 3.749 3.768 . 0 0 "[ . 1 . 2]" 1
123 1 26 VAL H 1 26 VAL MG2 3.072 . 4.252 1.934 1.879 2.022 0.013 5 0 "[ . 1 . 2]" 1
124 1 26 VAL H 1 27 LYS H 2.613 . 3.466 2.884 2.721 2.977 . 0 0 "[ . 1 . 2]" 1
125 1 26 VAL HA 1 26 VAL MG1 2.355 . 3.048 2.299 2.258 2.351 . 0 0 "[ . 1 . 2]" 1
126 1 26 VAL HA 1 26 VAL MG2 2.248 . 2.880 2.406 2.354 2.440 . 0 0 "[ . 1 . 2]" 1
127 1 26 VAL HA 1 27 LYS H 3.190 . 4.462 3.570 3.559 3.584 . 0 0 "[ . 1 . 2]" 1
128 1 26 VAL HA 1 29 LYS H 2.967 . 4.067 3.512 3.419 3.612 . 0 0 "[ . 1 . 2]" 1
129 1 26 VAL HB 1 26 VAL MG1 2.330 . 2.467 2.145 2.140 2.150 . 0 0 "[ . 1 . 2]" 1
130 1 26 VAL HB 1 26 VAL MG2 2.156 . 2.737 2.146 2.142 2.150 . 0 0 "[ . 1 . 2]" 1
131 1 26 VAL HB 1 27 LYS H 2.708 . 3.408 2.027 1.981 2.177 . 0 0 "[ . 1 . 2]" 1
132 1 26 VAL MG1 1 27 LYS HA 2.809 2.022 3.596 3.500 3.380 3.618 0.022 12 0 "[ . 1 . 2]" 1
133 1 26 VAL MG2 1 27 LYS H 2.774 . 3.438 3.525 3.463 3.640 0.202 19 0 "[ . 1 . 2]" 1
134 1 26 VAL MG2 1 29 LYS H 3.699 . 5.410 5.269 5.142 5.346 . 0 0 "[ . 1 . 2]" 1
135 1 27 LYS H 1 27 LYS HA 2.878 . 3.913 2.754 2.729 2.789 . 0 0 "[ . 1 . 2]" 1
136 1 27 LYS H 1 27 LYS HB2 2.463 . 3.221 2.549 2.476 2.605 . 0 0 "[ . 1 . 2]" 1
137 1 27 LYS H 1 27 LYS QB 2.535 2.106 3.338 2.500 2.435 2.549 . 0 0 "[ . 1 . 2]" 1
138 1 27 LYS H 1 27 LYS HB3 2.667 . 3.556 3.616 3.598 3.627 0.071 8 0 "[ . 1 . 2]" 1
139 1 27 LYS H 1 27 LYS HG2 2.388 . 3.101 3.175 3.129 3.258 0.157 12 0 "[ . 1 . 2]" 1
140 1 27 LYS H 1 28 ALA H 2.517 . 3.309 2.914 2.850 2.976 . 0 0 "[ . 1 . 2]" 1
141 1 27 LYS H 1 28 ALA MB 3.571 2.611 4.531 4.580 4.537 4.614 0.083 3 0 "[ . 1 . 2]" 1
142 1 27 LYS H 1 43 LEU MD1 3.859 3.041 4.677 4.580 3.627 4.836 0.159 18 0 "[ . 1 . 2]" 1
143 1 27 LYS HA 1 28 ALA H 2.900 . 3.951 3.525 3.476 3.577 . 0 0 "[ . 1 . 2]" 1
144 1 27 LYS HA 1 30 ILE H 3.167 . 4.421 3.627 3.412 3.811 . 0 0 "[ . 1 . 2]" 1
145 1 27 LYS HA 1 30 ILE HB 2.336 . 3.018 2.703 2.404 3.123 0.105 20 0 "[ . 1 . 2]" 1
146 1 27 LYS HB2 1 28 ALA H 2.561 . 3.381 2.760 2.442 2.968 . 0 0 "[ . 1 . 2]" 1
147 1 27 LYS QE 1 43 LEU MD1 2.615 . 3.470 2.565 2.102 3.493 0.023 19 0 "[ . 1 . 2]" 1
148 1 28 ALA H 1 28 ALA HA 2.994 . 3.149 2.883 2.875 2.891 . 0 0 "[ . 1 . 2]" 1
149 1 28 ALA H 1 28 ALA MB 2.287 . 2.490 2.216 2.193 2.247 . 0 0 "[ . 1 . 2]" 1
150 1 28 ALA HA 1 28 ALA MB 2.056 . 2.498 2.144 2.140 2.147 . 0 0 "[ . 1 . 2]" 1
151 1 28 ALA HA 1 29 LYS H 3.272 . 4.610 3.584 3.569 3.592 . 0 0 "[ . 1 . 2]" 1
152 1 28 ALA HA 1 31 GLN H 2.959 2.159 3.759 3.606 3.128 3.813 0.054 10 0 "[ . 1 . 2]" 1
153 1 28 ALA HA 1 32 ASP H 3.221 2.404 4.038 3.831 3.478 4.094 0.056 12 0 "[ . 1 . 2]" 1
154 1 28 ALA MB 1 29 LYS H 2.821 2.089 3.484 2.179 2.091 2.359 . 0 0 "[ . 1 . 2]" 1
155 1 28 ALA MB 1 32 ASP H 3.985 2.717 5.253 4.530 4.227 4.791 . 0 0 "[ . 1 . 2]" 1
156 1 29 LYS H 1 29 LYS HA 2.749 . 3.693 2.801 2.761 2.819 . 0 0 "[ . 1 . 2]" 1
157 1 29 LYS H 1 29 LYS HB2 2.985 . 3.275 2.421 2.335 2.926 . 0 0 "[ . 1 . 2]" 1
158 1 29 LYS H 1 29 LYS HD2 2.555 . 3.371 3.074 2.072 3.520 0.149 1 0 "[ . 1 . 2]" 1
159 1 29 LYS H 1 29 LYS HE2 3.441 . 4.921 4.410 3.514 5.111 0.190 16 0 "[ . 1 . 2]" 1
160 1 29 LYS H 1 29 LYS HG2 2.837 . 3.843 3.731 1.791 3.921 0.078 10 0 "[ . 1 . 2]" 1
161 1 29 LYS H 1 30 ILE H 2.839 . 3.846 2.805 2.735 2.976 . 0 0 "[ . 1 . 2]" 1
162 1 29 LYS HA 1 29 LYS HB2 2.470 . 3.233 3.017 3.008 3.036 . 0 0 "[ . 1 . 2]" 1
163 1 29 LYS HA 1 29 LYS HD2 3.500 2.700 4.300 3.903 2.603 4.462 0.162 18 0 "[ . 1 . 2]" 1
164 1 30 ILE H 1 30 ILE HB 2.565 . 3.387 2.385 2.254 2.700 . 0 0 "[ . 1 . 2]" 1
165 1 30 ILE H 1 30 ILE MD 3.119 . 4.335 3.035 1.921 3.589 . 0 0 "[ . 1 . 2]" 1
166 1 30 ILE H 1 30 ILE HG13 3.270 2.292 4.248 3.019 2.288 4.117 0.004 1 0 "[ . 1 . 2]" 1
167 1 30 ILE H 1 30 ILE MG 2.923 . 3.555 3.735 3.671 3.797 0.242 4 0 "[ . 1 . 2]" 1
168 1 30 ILE HA 1 30 ILE HB 2.721 . 3.647 3.030 3.017 3.038 . 0 0 "[ . 1 . 2]" 1
169 1 30 ILE HA 1 30 ILE MG . 2.334 2.515 2.428 2.299 2.588 0.073 9 0 "[ . 1 . 2]" 1
170 1 30 ILE HA 1 33 LYS H 3.070 . 4.248 3.597 3.190 3.888 . 0 0 "[ . 1 . 2]" 1
171 1 30 ILE HA 1 33 LYS HB2 3.519 . 5.191 2.723 2.348 3.067 . 0 0 "[ . 1 . 2]" 1
172 1 30 ILE HA 1 33 LYS HB3 3.575 2.042 5.108 4.320 3.811 4.771 . 0 0 "[ . 1 . 2]" 1
173 1 30 ILE HB 1 30 ILE MG 2.807 2.309 3.305 2.153 2.148 2.157 0.161 4 0 "[ . 1 . 2]" 1
174 1 30 ILE MG 1 31 GLN H 2.853 2.038 3.668 2.835 2.356 3.328 . 0 0 "[ . 1 . 2]" 1
175 1 30 ILE MG 1 31 GLN HA 2.800 . 3.725 3.203 2.913 3.734 0.009 11 0 "[ . 1 . 2]" 1
176 1 30 ILE MG 1 34 GLU H 3.263 . 4.594 3.583 3.261 3.882 . 0 0 "[ . 1 . 2]" 1
177 1 30 ILE MG 1 34 GLU HB3 3.562 2.742 4.382 4.056 3.707 4.277 . 0 0 "[ . 1 . 2]" 1
178 1 31 GLN H 1 31 GLN HB2 2.885 2.041 3.729 2.474 2.313 2.585 . 0 0 "[ . 1 . 2]" 1
179 1 31 GLN H 1 31 GLN HB3 2.885 2.041 3.729 2.631 2.457 2.876 . 0 0 "[ . 1 . 2]" 1
180 1 31 GLN H 1 31 GLN HG2 3.232 2.230 4.234 4.483 4.411 4.521 0.287 18 0 "[ . 1 . 2]" 1
181 1 31 GLN H 1 32 ASP H 2.812 . 3.800 3.052 2.911 3.127 . 0 0 "[ . 1 . 2]" 1
182 1 31 GLN HA 1 31 GLN HB2 2.827 2.090 3.564 2.453 2.403 2.549 . 0 0 "[ . 1 . 2]" 1
183 1 31 GLN HA 1 31 GLN HB3 2.827 2.090 3.564 3.029 3.021 3.034 . 0 0 "[ . 1 . 2]" 1
184 1 31 GLN HA 1 32 ASP H 3.444 . 4.927 3.567 3.548 3.599 . 0 0 "[ . 1 . 2]" 1
185 1 31 GLN HA 1 34 GLU H 3.161 . 4.410 3.967 3.669 4.270 . 0 0 "[ . 1 . 2]" 1
186 1 31 GLN HA 1 35 GLY H 3.082 2.372 3.792 3.387 2.910 3.724 . 0 0 "[ . 1 . 2]" 1
187 1 31 GLN HA 1 36 ILE H 2.578 2.548 3.409 2.964 2.514 3.320 0.034 19 0 "[ . 1 . 2]" 1
188 1 31 GLN HA 1 41 GLN HE22 3.553 2.338 4.768 4.039 2.587 4.796 0.028 7 0 "[ . 1 . 2]" 1
189 1 31 GLN HB2 1 32 ASP H 2.885 2.041 3.729 3.807 3.716 3.868 0.139 13 0 "[ . 1 . 2]" 1
190 1 31 GLN HG2 1 32 ASP H 2.894 . 3.941 3.591 3.259 4.114 0.173 3 0 "[ . 1 . 2]" 1
191 1 32 ASP H 1 32 ASP HA 2.753 . 3.700 2.890 2.859 2.902 . 0 0 "[ . 1 . 2]" 1
192 1 32 ASP H 1 32 ASP HB2 2.565 . 3.387 2.477 2.389 2.624 . 0 0 "[ . 1 . 2]" 1
193 1 32 ASP H 1 32 ASP HB3 3.097 . 4.296 3.272 2.543 3.647 . 0 0 "[ . 1 . 2]" 1
194 1 32 ASP H 1 33 LYS H 3.117 . 4.331 2.741 2.658 2.787 . 0 0 "[ . 1 . 2]" 1
195 1 32 ASP HA 1 33 LYS H 2.845 . 3.720 3.554 3.487 3.578 . 0 0 "[ . 1 . 2]" 1
196 1 33 LYS H 1 33 LYS HA 2.505 . 3.289 2.850 2.815 2.971 . 0 0 "[ . 1 . 2]" 1
197 1 33 LYS H 1 33 LYS HB2 3.338 . 4.731 2.431 2.156 2.599 . 0 0 "[ . 1 . 2]" 1
198 1 33 LYS H 1 33 LYS HB3 3.399 . 4.843 3.605 3.496 3.700 . 0 0 "[ . 1 . 2]" 1
199 1 33 LYS H 1 33 LYS HD2 2.774 . 3.736 3.629 2.800 4.269 0.533 14 1 "[ . 1 +. 2]" 1
200 1 33 LYS H 1 33 LYS HG2 3.401 . 3.450 3.006 1.955 3.771 0.321 16 0 "[ . 1 . 2]" 1
201 1 33 LYS H 1 34 GLU H 2.808 . 3.323 2.779 2.307 2.899 . 0 0 "[ . 1 . 2]" 1
202 1 33 LYS HA 1 33 LYS HB2 2.147 . 2.723 2.998 2.975 3.009 0.286 2 0 "[ . 1 . 2]" 1
203 1 33 LYS HA 1 33 LYS HG2 2.802 2.081 3.523 2.960 2.427 3.627 0.104 8 0 "[ . 1 . 2]" 1
204 1 33 LYS HA 1 34 GLU H 2.900 . 3.952 3.571 3.564 3.582 . 0 0 "[ . 1 . 2]" 1
205 1 33 LYS HB3 1 34 GLU H 2.679 . 3.576 3.557 3.255 3.676 0.100 17 0 "[ . 1 . 2]" 1
206 1 34 GLU H 1 34 GLU HB2 2.594 . 3.435 2.673 2.554 2.769 . 0 0 "[ . 1 . 2]" 1
207 1 34 GLU H 1 34 GLU HB3 2.717 . 3.640 3.685 3.660 3.697 0.057 1 0 "[ . 1 . 2]" 1
208 1 34 GLU H 1 34 GLU HG2 2.634 . 3.501 2.839 2.040 3.521 0.020 19 0 "[ . 1 . 2]" 1
209 1 34 GLU H 1 35 GLY HA2 3.246 . 4.563 4.598 4.550 4.642 0.079 14 0 "[ . 1 . 2]" 1
210 1 34 GLU HA 1 35 GLY H 2.986 . 4.101 3.498 3.452 3.556 . 0 0 "[ . 1 . 2]" 1
211 1 34 GLU HB2 1 36 ILE H 3.117 . 4.220 2.414 2.303 2.577 . 0 0 "[ . 1 . 2]" 1
212 1 34 GLU HB2 1 36 ILE MD . 2.238 2.807 2.891 2.842 2.923 0.116 6 0 "[ . 1 . 2]" 1
213 1 34 GLU HB3 1 36 ILE MD 3.053 2.238 3.868 2.338 2.203 2.595 0.035 12 0 "[ . 1 . 2]" 1
214 1 35 GLY H 1 35 GLY HA2 2.498 . 2.820 2.367 2.339 2.390 . 0 0 "[ . 1 . 2]" 1
215 1 35 GLY H 1 35 GLY HA3 2.720 . 3.023 2.915 2.881 2.969 . 0 0 "[ . 1 . 2]" 1
216 1 35 GLY H 1 36 ILE H 2.559 . 3.378 2.450 2.203 2.605 . 0 0 "[ . 1 . 2]" 1
217 1 35 GLY HA2 1 36 ILE H 3.012 . 3.023 3.117 3.034 3.217 0.194 13 0 "[ . 1 . 2]" 1
218 1 35 GLY HA3 1 36 ILE H 2.724 . 3.651 3.405 3.310 3.484 . 0 0 "[ . 1 . 2]" 1
219 1 36 ILE H 1 36 ILE HA 2.912 . 3.498 2.948 2.919 2.974 . 0 0 "[ . 1 . 2]" 1
220 1 36 ILE H 1 36 ILE HB 2.411 2.210 2.728 2.501 2.432 2.570 . 0 0 "[ . 1 . 2]" 1
221 1 36 ILE H 1 36 ILE MD 2.889 2.447 3.932 3.619 3.440 3.724 . 0 0 "[ . 1 . 2]" 1
222 1 36 ILE H 1 36 ILE HG12 2.572 . 3.399 3.441 3.375 3.486 0.087 10 0 "[ . 1 . 2]" 1
223 1 36 ILE H 1 36 ILE MG 2.810 . 3.378 3.768 3.742 3.798 0.420 1 0 "[ . 1 . 2]" 1
224 1 36 ILE HA 1 36 ILE HB 2.423 2.210 3.157 3.017 3.013 3.022 . 0 0 "[ . 1 . 2]" 1
225 1 36 ILE HA 1 36 ILE MD 2.553 . 3.368 3.769 3.746 3.815 0.447 13 0 "[ . 1 . 2]" 1
226 1 36 ILE HA 1 36 ILE MG 2.263 . 2.903 2.322 2.284 2.360 . 0 0 "[ . 1 . 2]" 1
227 1 36 ILE HB 1 36 ILE MD 2.553 . 3.368 2.324 2.289 2.342 . 0 0 "[ . 1 . 2]" 1
228 1 36 ILE HB 1 36 ILE MG 1.980 . 2.470 2.147 2.143 2.150 . 0 0 "[ . 1 . 2]" 1
229 1 36 ILE MD 1 36 ILE HG13 2.853 2.038 3.668 2.137 2.134 2.141 . 0 0 "[ . 1 . 2]" 1
230 1 36 ILE MG 1 40 GLN H 3.819 2.603 5.035 3.897 3.735 4.207 . 0 0 "[ . 1 . 2]" 1
231 1 36 ILE MG 1 40 GLN HB2 2.102 . 2.654 2.628 2.286 2.772 0.118 13 0 "[ . 1 . 2]" 1
232 1 36 ILE MG 1 41 GLN H 3.173 . 4.432 4.278 3.617 4.463 0.031 19 0 "[ . 1 . 2]" 1
233 1 38 PRO HA 1 38 PRO HG2 2.851 2.231 3.533 3.765 3.754 3.775 0.242 4 0 "[ . 1 . 2]" 1
234 1 39 ASP H 1 39 ASP HA 2.789 . 3.494 2.834 2.771 2.949 . 0 0 "[ . 1 . 2]" 1
235 1 39 ASP H 1 39 ASP HB2 2.646 . 3.521 2.442 2.373 2.525 . 0 0 "[ . 1 . 2]" 1
236 1 39 ASP H 1 39 ASP HB3 2.691 . 3.596 3.233 2.589 3.626 0.030 18 0 "[ . 1 . 2]" 1
237 1 39 ASP H 1 40 GLN H 2.890 . 3.934 2.750 2.356 2.943 . 0 0 "[ . 1 . 2]" 1
238 1 39 ASP HA 1 40 GLN H 2.557 . 3.374 3.514 3.378 3.567 0.193 13 0 "[ . 1 . 2]" 1
239 1 40 GLN H 1 40 GLN HA 2.823 . 3.819 2.948 2.901 2.999 . 0 0 "[ . 1 . 2]" 1
240 1 40 GLN H 1 40 GLN HB2 2.574 . 3.402 2.427 2.294 2.490 . 0 0 "[ . 1 . 2]" 1
241 1 40 GLN H 1 40 GLN QB 2.609 . 3.460 2.392 2.268 2.451 . 0 0 "[ . 1 . 2]" 1
242 1 40 GLN H 1 40 GLN HB3 2.627 . 3.490 3.621 3.573 3.660 0.170 9 0 "[ . 1 . 2]" 1
243 1 40 GLN H 1 40 GLN HG2 2.589 . 3.427 3.317 2.653 3.510 0.083 19 0 "[ . 1 . 2]" 1
244 1 40 GLN H 1 41 GLN H 2.693 . 3.600 2.540 2.238 2.779 . 0 0 "[ . 1 . 2]" 1
245 1 40 GLN HA 1 40 GLN HG2 2.083 . 2.625 2.493 2.375 2.682 0.057 20 0 "[ . 1 . 2]" 1
246 1 40 GLN HA 1 41 GLN H 2.997 2.692 3.848 3.251 3.170 3.362 . 0 0 "[ . 1 . 2]" 1
247 1 40 GLN HB2 1 41 GLN H 2.992 . 4.111 3.655 3.447 3.838 . 0 0 "[ . 1 . 2]" 1
248 1 40 GLN HB3 1 41 GLN H 3.364 . 4.778 4.314 4.127 4.428 . 0 0 "[ . 1 . 2]" 1
249 1 41 GLN H 1 41 GLN HA 2.892 . 3.937 2.994 2.952 3.008 . 0 0 "[ . 1 . 2]" 1
250 1 41 GLN H 1 41 GLN HB2 2.644 . 3.518 3.009 2.672 3.877 0.359 8 0 "[ . 1 . 2]" 1
251 1 41 GLN H 1 41 GLN HG2 2.915 . 3.977 3.656 2.112 4.161 0.184 12 0 "[ . 1 . 2]" 1
252 1 41 GLN HA 1 41 GLN HG2 2.846 . 3.858 2.797 2.343 3.655 . 0 0 "[ . 1 . 2]" 1
253 1 41 GLN HA 1 42 ARG H 2.389 . 3.102 2.218 2.185 2.267 . 0 0 "[ . 1 . 2]" 1
254 1 41 GLN HB2 1 41 GLN HG2 2.441 . 3.186 3.028 3.018 3.035 . 0 0 "[ . 1 . 2]" 1
255 1 42 ARG H 1 42 ARG HA 2.498 . 3.278 2.991 2.987 2.996 . 0 0 "[ . 1 . 2]" 1
256 1 42 ARG H 1 42 ARG HG2 2.719 . 3.643 3.382 3.154 3.705 0.062 7 0 "[ . 1 . 2]" 1
257 1 42 ARG H 1 43 LEU HA 3.546 2.603 4.489 4.586 4.523 4.639 0.150 2 0 "[ . 1 . 2]" 1
258 1 42 ARG H 1 72 ARG H 3.270 2.470 4.070 2.905 2.659 3.232 . 0 0 "[ . 1 . 2]" 1
259 1 42 ARG H 1 72 ARG HB2 3.500 2.500 4.500 4.487 3.834 4.578 0.078 4 0 "[ . 1 . 2]" 1
260 1 42 ARG H 1 72 ARG HB3 2.435 . 3.176 3.133 3.012 3.222 0.046 3 0 "[ . 1 . 2]" 1
261 1 42 ARG HA 1 42 ARG HD2 3.249 2.372 4.126 3.554 2.315 4.349 0.223 4 0 "[ . 1 . 2]" 1
262 1 42 ARG HA 1 42 ARG HG2 2.120 . 2.682 2.623 2.371 2.817 0.135 10 0 "[ . 1 . 2]" 1
263 1 42 ARG HA 1 43 LEU H . . 2.705 2.250 2.220 2.305 . 0 0 "[ . 1 . 2]" 1
264 1 42 ARG HA 1 43 LEU MD2 3.729 2.498 4.960 4.317 3.002 5.245 0.285 9 0 "[ . 1 . 2]" 1
265 1 42 ARG HD2 1 42 ARG HG2 2.827 2.090 3.564 2.892 2.323 3.038 . 0 0 "[ . 1 . 2]" 1
266 1 43 LEU H 1 43 LEU HB2 2.804 . 3.787 2.548 2.265 3.568 . 0 0 "[ . 1 . 2]" 1
267 1 43 LEU H 1 43 LEU HB3 3.064 . 4.148 3.606 3.137 3.689 . 0 0 "[ . 1 . 2]" 1
268 1 43 LEU H 1 43 LEU MD1 3.374 . 4.797 2.838 1.736 3.869 0.215 11 0 "[ . 1 . 2]" 1
269 1 43 LEU H 1 43 LEU MD2 3.400 . 4.080 3.194 1.860 3.837 0.095 15 0 "[ . 1 . 2]" 1
270 1 43 LEU H 1 44 ILE MD 4.124 . 6.250 4.327 3.784 4.508 . 0 0 "[ . 1 . 2]" 1
271 1 43 LEU HA 1 43 LEU HB2 2.796 . 3.773 2.999 2.625 3.036 . 0 0 "[ . 1 . 2]" 1
272 1 43 LEU HA 1 43 LEU HB3 2.697 . 3.606 2.459 2.299 2.598 . 0 0 "[ . 1 . 2]" 1
273 1 43 LEU HA 1 43 LEU MD1 2.510 . 3.297 3.166 2.347 4.079 0.782 15 1 "[ . 1 + 2]" 1
274 1 43 LEU HA 1 44 ILE H . . 2.710 2.206 2.107 2.284 . 0 0 "[ . 1 . 2]" 1
275 1 43 LEU HA 1 72 ARG H 2.479 . 3.247 3.281 3.057 3.358 0.111 12 0 "[ . 1 . 2]" 1
276 1 43 LEU HB2 1 43 LEU MD1 2.800 . 3.800 2.386 2.169 2.532 . 0 0 "[ . 1 . 2]" 1
277 1 43 LEU HB2 1 43 LEU MD2 2.800 2.150 3.450 2.772 2.236 3.193 . 0 0 "[ . 1 . 2]" 1
278 1 43 LEU HB2 1 44 ILE H 3.193 . 4.468 3.912 3.038 4.193 . 0 0 "[ . 1 . 2]" 1
279 1 43 LEU HB3 1 43 LEU MD1 2.414 . 3.142 2.727 2.208 3.214 0.072 9 0 "[ . 1 . 2]" 1
280 1 43 LEU HB3 1 43 LEU MD2 2.817 2.202 3.432 2.394 2.196 2.565 0.006 11 0 "[ . 1 . 2]" 1
281 1 43 LEU HB3 1 44 ILE H 2.821 . 3.831 3.030 2.868 3.778 . 0 0 "[ . 1 . 2]" 1
282 1 43 LEU MD1 1 44 ILE H 3.251 2.300 4.572 4.538 4.171 4.809 0.237 11 0 "[ . 1 . 2]" 1
283 1 43 LEU MD2 1 44 ILE H 3.612 2.459 4.617 4.273 3.646 4.860 0.243 15 0 "[ . 1 . 2]" 1
284 1 44 ILE H 1 44 ILE HB 3.193 . 3.470 2.624 2.444 2.659 . 0 0 "[ . 1 . 2]" 1
285 1 44 ILE H 1 44 ILE MD 3.327 . 4.711 3.550 2.598 3.771 . 0 0 "[ . 1 . 2]" 1
286 1 44 ILE H 1 44 ILE HG12 3.295 . 4.652 3.029 2.734 4.361 . 0 0 "[ . 1 . 2]" 1
287 1 44 ILE H 1 44 ILE MG 3.583 2.615 4.551 3.859 3.667 3.891 . 0 0 "[ . 1 . 2]" 1
288 1 44 ILE H 1 71 LEU H 3.655 . 5.324 5.071 4.855 5.306 . 0 0 "[ . 1 . 2]" 1
289 1 44 ILE HA 1 44 ILE MG 2.276 . 2.923 2.373 2.314 2.597 . 0 0 "[ . 1 . 2]" 1
290 1 44 ILE HA 1 45 PHE H 3.041 . 4.197 2.248 2.220 2.282 . 0 0 "[ . 1 . 2]" 1
291 1 44 ILE HB 1 44 ILE MG . 2.441 2.810 2.161 2.159 2.166 0.282 5 0 "[ . 1 . 2]" 1
292 1 44 ILE HB 1 70 VAL H 3.500 2.700 4.300 4.230 3.919 4.368 0.068 8 0 "[ . 1 . 2]" 1
293 1 44 ILE MD 1 45 PHE H 2.938 . 4.017 3.663 3.513 4.205 0.188 2 0 "[ . 1 . 2]" 1
294 1 44 ILE MD 1 49 GLN HA 3.267 2.111 3.651 3.566 2.909 3.711 0.060 6 0 "[ . 1 . 2]" 1
295 1 44 ILE MD 1 49 GLN HG2 3.394 . 4.834 3.255 2.193 4.844 0.010 5 0 "[ . 1 . 2]" 1
296 1 44 ILE MD 1 50 LEU H 3.924 . 5.849 4.919 4.236 5.288 . 0 0 "[ . 1 . 2]" 1
297 1 44 ILE MG 1 45 PHE H 3.410 . 4.864 2.576 2.432 2.664 . 0 0 "[ . 1 . 2]" 1
298 1 44 ILE MG 1 47 GLY H 3.418 . 4.878 2.701 2.319 3.004 . 0 0 "[ . 1 . 2]" 1
299 1 44 ILE MG 1 47 GLY HA2 2.895 . 3.943 3.155 2.612 3.470 . 0 0 "[ . 1 . 2]" 1
300 1 44 ILE MG 1 48 LYS H 3.500 2.810 4.190 3.699 3.389 4.206 0.016 18 0 "[ . 1 . 2]" 1
301 1 44 ILE MG 1 49 GLN HA 3.511 2.452 4.570 4.543 4.235 4.727 0.157 8 0 "[ . 1 . 2]" 1
302 1 45 PHE H 1 45 PHE HB2 3.490 . 3.996 3.419 3.162 3.561 . 0 0 "[ . 1 . 2]" 1
303 1 45 PHE H 1 45 PHE HB3 3.170 . 4.426 2.730 2.597 2.820 . 0 0 "[ . 1 . 2]" 1
304 1 45 PHE H 1 45 PHE QD 3.270 2.470 4.070 4.188 4.155 4.243 0.173 8 0 "[ . 1 . 2]" 1
305 1 45 PHE H 1 48 LYS H 4.070 . 6.140 2.922 2.680 3.287 . 0 0 "[ . 1 . 2]" 1
306 1 45 PHE H 1 49 GLN HA 3.197 . 4.474 3.580 3.235 4.212 . 0 0 "[ . 1 . 2]" 1
307 1 45 PHE HA 1 45 PHE HB2 2.891 . 3.936 2.402 2.341 2.450 . 0 0 "[ . 1 . 2]" 1
308 1 45 PHE HA 1 45 PHE HB3 2.388 . 3.101 3.028 3.008 3.035 . 0 0 "[ . 1 . 2]" 1
309 1 45 PHE HB2 1 45 PHE HD1 2.595 . 3.437 2.520 2.416 2.923 . 0 0 "[ . 1 . 2]" 1
310 1 45 PHE HB2 1 50 LEU MD1 3.279 . 4.623 3.257 2.676 3.597 . 0 0 "[ . 1 . 2]" 1
311 1 45 PHE HB2 1 50 LEU MD2 2.955 . 4.047 3.371 2.805 4.069 0.022 14 0 "[ . 1 . 2]" 1
312 1 45 PHE HB3 1 45 PHE HD1 2.776 . 3.739 3.706 3.657 3.752 0.013 1 0 "[ . 1 . 2]" 1
313 1 46 ALA HA 1 46 ALA MB 2.436 . 2.903 2.140 2.131 2.147 . 0 0 "[ . 1 . 2]" 1
314 1 46 ALA HA 1 47 GLY H 3.116 . 4.330 2.982 2.685 3.134 . 0 0 "[ . 1 . 2]" 1
315 1 46 ALA MB 1 47 GLY H 3.290 . 4.643 3.639 3.550 3.737 . 0 0 "[ . 1 . 2]" 1
316 1 48 LYS H 1 48 LYS HA 2.977 . 3.498 2.987 2.936 3.003 . 0 0 "[ . 1 . 2]" 1
317 1 48 LYS H 1 48 LYS HB2 2.683 . 3.583 2.660 2.550 2.977 . 0 0 "[ . 1 . 2]" 1
318 1 48 LYS H 1 48 LYS HG2 2.924 . 3.993 3.742 2.698 4.420 0.427 7 0 "[ . 1 . 2]" 1
319 1 48 LYS HA 1 48 LYS HB2 2.128 . 2.694 2.956 2.469 3.012 0.318 17 0 "[ . 1 . 2]" 1
320 1 48 LYS HA 1 48 LYS HG2 2.341 . 3.026 2.613 2.438 3.112 0.086 18 0 "[ . 1 . 2]" 1
321 1 48 LYS HA 1 48 LYS QG 2.277 . 2.925 2.443 2.285 2.931 0.006 11 0 "[ . 1 . 2]" 1
322 1 48 LYS HA 1 49 GLN H 2.768 . 3.726 2.345 2.219 2.451 . 0 0 "[ . 1 . 2]" 1
323 1 48 LYS HB2 1 50 LEU MD2 3.384 . 4.815 4.242 3.306 4.955 0.140 18 0 "[ . 1 . 2]" 1
324 1 49 GLN H 1 49 GLN HA 2.105 . 2.659 2.953 2.932 2.983 0.324 7 0 "[ . 1 . 2]" 1
325 1 49 GLN H 1 49 GLN HB2 2.896 . 3.944 2.601 2.430 2.956 . 0 0 "[ . 1 . 2]" 1
326 1 49 GLN HA 1 49 GLN HB2 2.160 . 2.743 2.828 2.537 2.997 0.254 6 0 "[ . 1 . 2]" 1
327 1 49 GLN HA 1 49 GLN HG2 2.176 . 2.768 2.607 2.386 2.823 0.055 15 0 "[ . 1 . 2]" 1
328 1 49 GLN HA 1 50 LEU H 2.846 . 3.859 2.392 2.176 2.523 . 0 0 "[ . 1 . 2]" 1
329 1 49 GLN HA 1 50 LEU MD1 3.880 . 5.762 4.840 3.071 5.174 . 0 0 "[ . 1 . 2]" 1
330 1 49 GLN HA 1 50 LEU MD2 3.873 . 5.748 3.819 3.417 5.196 . 0 0 "[ . 1 . 2]" 1
331 1 49 GLN HB2 1 50 LEU H 3.463 . 4.962 3.856 3.309 4.405 . 0 0 "[ . 1 . 2]" 1
332 1 50 LEU H 1 50 LEU HB2 2.937 . 4.015 2.643 2.294 2.703 . 0 0 "[ . 1 . 2]" 1
333 1 50 LEU H 1 50 LEU MD1 3.347 . 4.747 3.646 2.161 3.826 . 0 0 "[ . 1 . 2]" 1
334 1 50 LEU H 1 50 LEU MD2 3.547 . 5.119 3.196 2.718 3.770 . 0 0 "[ . 1 . 2]" 1
335 1 50 LEU HA 1 50 LEU HB2 2.870 . 3.900 3.027 3.019 3.032 . 0 0 "[ . 1 . 2]" 1
336 1 50 LEU HA 1 50 LEU MD1 3.399 . 4.843 3.759 2.312 3.857 . 0 0 "[ . 1 . 2]" 1
337 1 50 LEU HA 1 50 LEU MD2 2.855 . 3.874 2.233 2.083 3.781 . 0 0 "[ . 1 . 2]" 1
338 1 50 LEU HB2 1 50 LEU MD1 2.450 . 3.200 2.343 2.269 2.439 . 0 0 "[ . 1 . 2]" 1
339 1 50 LEU HB2 1 50 LEU MD2 2.815 . 3.806 3.155 2.253 3.208 . 0 0 "[ . 1 . 2]" 1
340 1 50 LEU MD1 1 50 LEU MD2 3.018 . 4.156 2.078 2.045 2.088 . 0 0 "[ . 1 . 2]" 1
341 1 50 LEU MD1 1 59 TYR HD1 4.022 . 6.044 5.261 3.983 6.056 0.012 6 0 "[ . 1 . 2]" 1
342 1 50 LEU MD1 1 59 TYR HE1 4.630 . 7.310 4.817 3.655 5.610 . 0 0 "[ . 1 . 2]" 1
343 1 50 LEU MD2 1 59 TYR HB2 3.933 . 5.866 5.371 4.625 5.884 0.018 6 0 "[ . 1 . 2]" 1
344 1 50 LEU MD2 1 59 TYR HD1 3.375 . 4.799 4.176 3.428 4.814 0.015 1 0 "[ . 1 . 2]" 1
345 1 50 LEU MD2 1 59 TYR HE1 3.760 . 5.527 3.522 2.285 4.559 . 0 0 "[ . 1 . 2]" 1
346 1 51 GLU H 1 51 GLU HB2 2.792 . 3.767 2.642 2.497 3.686 . 0 0 "[ . 1 . 2]" 1
347 1 51 GLU H 1 51 GLU HG2 2.653 . 3.533 2.965 1.822 3.556 0.023 18 0 "[ . 1 . 2]" 1
348 1 55 THR HA 1 56 LEU H 3.265 . 4.598 2.481 2.372 2.658 . 0 0 "[ . 1 . 2]" 1
349 1 55 THR HB 1 56 LEU H 3.256 . 4.581 3.265 2.206 4.055 . 0 0 "[ . 1 . 2]" 1
350 1 56 LEU H 1 56 LEU HB2 3.246 . 4.563 2.486 2.313 2.748 . 0 0 "[ . 1 . 2]" 1
351 1 56 LEU H 1 56 LEU HB3 3.484 . 5.001 3.606 3.583 3.630 . 0 0 "[ . 1 . 2]" 1
352 1 56 LEU H 1 56 LEU MD1 3.408 . 4.860 2.646 1.854 3.631 0.102 16 0 "[ . 1 . 2]" 1
353 1 56 LEU H 1 56 LEU HG 3.208 . 4.494 2.796 1.820 3.812 0.102 2 0 "[ . 1 . 2]" 1
354 1 56 LEU HB2 1 57 SER H 3.515 . 5.060 2.557 2.335 2.786 . 0 0 "[ . 1 . 2]" 1
355 1 58 ASP H 1 58 ASP HB2 3.309 . 4.677 2.470 2.374 2.585 . 0 0 "[ . 1 . 2]" 1
356 1 58 ASP H 1 58 ASP HB3 3.494 . 5.020 3.098 2.566 3.635 . 0 0 "[ . 1 . 2]" 1
357 1 59 TYR H 1 59 TYR HB2 3.939 . 5.879 2.177 2.103 2.322 . 0 0 "[ . 1 . 2]" 1
358 1 59 TYR H 1 59 TYR HB3 3.563 . 5.150 3.401 3.065 3.597 . 0 0 "[ . 1 . 2]" 1
359 1 60 ASN HA 1 61 ILE H 2.979 . 4.088 2.634 2.566 2.865 . 0 0 "[ . 1 . 2]" 1
360 1 60 ASN HB3 1 61 ILE H 3.228 . 4.531 4.379 4.205 4.514 . 0 0 "[ . 1 . 2]" 1
361 1 61 ILE H 1 61 ILE HB 2.734 . 3.668 2.726 2.336 3.627 . 0 0 "[ . 1 . 2]" 1
362 1 61 ILE H 1 61 ILE MD 3.288 . 4.640 3.566 2.617 4.253 . 0 0 "[ . 1 . 2]" 1
363 1 61 ILE H 1 61 ILE HG12 3.591 . 5.203 3.302 1.906 4.635 0.073 12 0 "[ . 1 . 2]" 1
364 1 61 ILE H 1 61 ILE HG13 2.952 . 4.041 2.782 1.840 4.383 0.342 14 0 "[ . 1 . 2]" 1
365 1 63 LYS H 1 63 LYS HB2 3.237 . 4.546 2.559 2.343 2.986 . 0 0 "[ . 1 . 2]" 1
366 1 68 HIS HA 1 69 LEU H 3.147 . 4.385 2.207 2.171 2.367 . 0 0 "[ . 1 . 2]" 1
367 1 69 LEU H 1 69 LEU HB2 3.263 . 4.594 2.608 2.366 2.874 . 0 0 "[ . 1 . 2]" 1
368 1 69 LEU HA 1 70 VAL H 3.101 . 4.303 2.361 2.202 2.491 . 0 0 "[ . 1 . 2]" 1
369 1 70 VAL H 1 70 VAL HB 3.158 . 4.404 3.073 2.512 3.922 . 0 0 "[ . 1 . 2]" 1
370 1 70 VAL H 1 70 VAL MG1 3.345 . 4.743 3.539 2.132 3.939 . 0 0 "[ . 1 . 2]" 1
371 1 70 VAL HA 1 71 LEU H 3.102 . 4.305 2.194 2.151 2.216 . 0 0 "[ . 1 . 2]" 1
372 1 71 LEU H 1 71 LEU HB2 3.276 . 4.617 2.478 2.258 2.799 . 0 0 "[ . 1 . 2]" 1
373 1 71 LEU H 1 71 LEU MD1 3.188 . 4.459 3.392 1.892 4.418 0.025 8 0 "[ . 1 . 2]" 1
374 1 71 LEU H 1 71 LEU MD2 3.222 . 4.519 3.744 1.892 4.330 0.033 11 0 "[ . 1 . 2]" 1
375 1 71 LEU HA 1 72 ARG H 2.812 . 3.800 2.298 2.227 2.343 . 0 0 "[ . 1 . 2]" 1
376 1 71 LEU MD1 1 72 ARG H 3.133 . 4.360 4.110 3.106 4.729 0.369 17 0 "[ . 1 . 2]" 1
377 1 72 ARG H 1 72 ARG HB2 3.125 . 4.346 2.873 2.519 3.044 . 0 0 "[ . 1 . 2]" 1
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