NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
563792 |
2luf   |
18519 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2luf
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 348
_Distance_constraint_stats_list.Viol_count 154
_Distance_constraint_stats_list.Viol_total 166.553
_Distance_constraint_stats_list.Viol_max 0.888
_Distance_constraint_stats_list.Viol_rms 0.0374
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0048
_Distance_constraint_stats_list.Viol_average_violations_only 0.1082
_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 1 SER 0.000 0.000 . 0 "[ . 1]"
1 2 PRO 0.000 0.000 . 0 "[ . 1]"
1 3 PRO 1.377 0.304 3 0 "[ . 1]"
1 4 PRO 2.420 0.417 9 0 "[ . 1]"
1 5 ARG 2.420 0.654 5 2 "[ - + 1]"
1 6 GLY 0.026 0.026 3 0 "[ . 1]"
1 7 SER 0.026 0.026 3 0 "[ . 1]"
1 8 SER 0.404 0.190 10 0 "[ . 1]"
1 9 PRO 0.000 0.000 . 0 "[ . 1]"
1 10 GLY 0.888 0.888 5 1 "[ + 1]"
1 11 GLY 0.126 0.126 2 0 "[ . 1]"
1 12 ASP 0.378 0.068 1 0 "[ . 1]"
1 13 LYS 6.139 0.888 5 3 "[ * +- 1]"
1 14 LEU 0.305 0.126 2 0 "[ . 1]"
1 15 TRP 4.747 0.311 9 0 "[ . 1]"
1 16 GLN 2.827 0.573 2 2 "[ + .- 1]"
1 17 ILE 3.957 0.327 4 0 "[ . 1]"
1 18 TYR 0.937 0.151 2 0 "[ . 1]"
1 19 LEU 3.088 0.311 9 0 "[ . 1]"
1 20 ASN 1.225 0.107 2 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 1 SER HA 1 1 SER QB 2.658 . 4.541 2.323 2.186 2.389 . 0 0 "[ . 1]" 1
2 1 1 SER HA 1 2 PRO HD2 2.266 . 3.908 2.502 2.193 2.995 . 0 0 "[ . 1]" 1
3 1 1 SER HA 1 2 PRO HD3 2.490 . 4.265 2.224 1.962 2.751 . 0 0 "[ . 1]" 1
4 1 1 SER QB 1 2 PRO HD2 3.334 . 5.723 2.903 2.217 3.908 . 0 0 "[ . 1]" 1
5 1 1 SER QB 1 2 PRO HD3 2.921 . 4.988 3.719 2.942 4.057 . 0 0 "[ . 1]" 1
6 1 1 SER QB 1 14 LEU HB2 3.812 . 6.628 4.199 3.141 5.380 . 0 0 "[ . 1]" 1
7 1 1 SER QB 1 14 LEU HB3 3.403 . 5.851 3.707 2.120 4.729 . 0 0 "[ . 1]" 1
8 1 1 SER QB 1 14 LEU MD2 3.266 . 5.600 3.808 2.024 5.249 . 0 0 "[ . 1]" 1
9 1 1 SER QB 1 14 LEU HG 3.537 . 6.101 4.732 3.334 5.833 . 0 0 "[ . 1]" 1
10 1 2 PRO HA 1 2 PRO HB2 2.542 . 4.349 2.788 2.609 3.002 . 0 0 "[ . 1]" 1
11 1 2 PRO HA 1 2 PRO HB3 2.988 . 5.104 2.314 2.288 2.359 . 0 0 "[ . 1]" 1
12 1 2 PRO HA 1 2 PRO HD3 3.704 . 6.419 3.691 3.316 3.920 . 0 0 "[ . 1]" 1
13 1 2 PRO HA 1 3 PRO HD2 2.238 . 3.864 2.639 2.346 3.121 . 0 0 "[ . 1]" 1
14 1 2 PRO HA 1 3 PRO HD3 2.373 . 4.077 2.062 1.967 2.225 . 0 0 "[ . 1]" 1
15 1 2 PRO HA 1 3 PRO HG3 3.142 . 5.376 4.219 3.970 4.342 . 0 0 "[ . 1]" 1
16 1 2 PRO HB2 1 2 PRO HD3 3.500 . 6.032 3.938 3.847 4.033 . 0 0 "[ . 1]" 1
17 1 2 PRO HB2 1 3 PRO HD2 3.137 . 5.367 3.601 2.536 4.678 . 0 0 "[ . 1]" 1
18 1 2 PRO HB2 1 3 PRO HD3 2.877 . 4.912 4.157 3.084 4.763 . 0 0 "[ . 1]" 1
19 1 2 PRO HB3 1 2 PRO HD3 3.099 . 5.299 3.375 2.955 4.052 . 0 0 "[ . 1]" 1
20 1 2 PRO HB3 1 3 PRO HD3 3.073 . 5.253 4.000 3.055 4.362 . 0 0 "[ . 1]" 1
21 1 2 PRO HD2 1 2 PRO HG3 2.519 . 4.312 2.819 2.663 2.995 . 0 0 "[ . 1]" 1
22 1 2 PRO HD3 1 2 PRO HG3 2.647 . 4.523 2.293 2.267 2.326 . 0 0 "[ . 1]" 1
23 1 3 PRO HA 1 3 PRO HB2 2.403 . 4.125 2.968 2.923 2.999 . 0 0 "[ . 1]" 1
24 1 3 PRO HA 1 3 PRO HB3 2.744 . 4.685 2.296 2.265 2.327 . 0 0 "[ . 1]" 1
25 1 3 PRO HA 1 4 PRO HD2 2.240 . 3.867 3.335 2.167 4.171 0.304 3 0 "[ . 1]" 1
26 1 3 PRO HA 1 4 PRO HD3 2.366 . 4.066 3.055 2.032 3.956 . 0 0 "[ . 1]" 1
27 1 3 PRO HB2 1 3 PRO HD3 3.489 . 6.011 3.877 3.822 3.919 . 0 0 "[ . 1]" 1
28 1 3 PRO HB2 1 4 PRO HA 3.310 . 5.680 4.666 4.220 5.270 . 0 0 "[ . 1]" 1
29 1 3 PRO HB2 1 4 PRO HD2 2.824 . 4.821 3.649 2.347 4.455 . 0 0 "[ . 1]" 1
30 1 3 PRO HB3 1 3 PRO HD2 3.270 . 5.607 3.891 3.823 3.943 . 0 0 "[ . 1]" 1
31 1 3 PRO HB3 1 3 PRO HD3 3.239 . 5.551 4.046 4.017 4.071 . 0 0 "[ . 1]" 1
32 1 3 PRO HB3 1 4 PRO HD2 2.921 . 4.988 3.990 2.596 4.879 . 0 0 "[ . 1]" 1
33 1 3 PRO HB3 1 4 PRO HD3 2.576 . 4.405 3.792 3.132 4.270 . 0 0 "[ . 1]" 1
34 1 3 PRO HD3 1 3 PRO HG3 2.523 . 4.319 2.307 2.287 2.329 . 0 0 "[ . 1]" 1
35 1 4 PRO HA 1 4 PRO HB3 2.580 . 4.412 2.309 2.279 2.339 . 0 0 "[ . 1]" 1
36 1 4 PRO HA 1 4 PRO HD2 3.101 . 5.303 3.947 3.893 4.087 . 0 0 "[ . 1]" 1
37 1 4 PRO HA 1 4 PRO HG3 2.488 . 4.262 3.309 2.766 4.025 . 0 0 "[ . 1]" 1
38 1 4 PRO HA 1 5 ARG H 3.000 . 5.125 2.572 2.074 3.562 . 0 0 "[ . 1]" 1
39 1 4 PRO HA 1 5 ARG HB3 3.518 . 6.065 5.432 4.478 6.482 0.417 9 0 "[ . 1]" 1
40 1 4 PRO HA 1 5 ARG HG3 3.678 . 6.369 5.347 3.532 6.561 0.192 9 0 "[ . 1]" 1
41 1 4 PRO HB2 1 4 PRO HD2 2.821 . 4.816 3.267 2.933 4.006 . 0 0 "[ . 1]" 1
42 1 4 PRO HB2 1 4 PRO HD3 2.852 . 4.869 3.931 3.830 4.090 . 0 0 "[ . 1]" 1
43 1 4 PRO HB2 1 5 ARG H 3.226 . 5.527 3.358 2.189 4.199 . 0 0 "[ . 1]" 1
44 1 4 PRO HB3 1 4 PRO HD2 2.866 . 4.893 3.931 3.887 3.987 . 0 0 "[ . 1]" 1
45 1 4 PRO HB3 1 4 PRO HD3 2.799 . 4.778 3.823 3.047 4.060 . 0 0 "[ . 1]" 1
46 1 4 PRO HB3 1 5 ARG H 3.274 . 5.613 3.819 2.788 4.366 . 0 0 "[ . 1]" 1
47 1 4 PRO HD2 1 4 PRO HG3 2.230 . 3.852 2.950 2.734 3.027 . 0 0 "[ . 1]" 1
48 1 4 PRO HD3 1 4 PRO HG3 2.335 . 4.016 2.297 2.263 2.333 . 0 0 "[ . 1]" 1
49 1 4 PRO HG3 1 5 ARG H 3.518 . 6.065 5.064 4.516 5.696 . 0 0 "[ . 1]" 1
50 1 5 ARG H 1 5 ARG HA 2.690 . 4.595 2.729 2.219 2.917 . 0 0 "[ . 1]" 1
51 1 5 ARG H 1 5 ARG HB2 2.905 . 4.960 3.036 2.428 3.666 . 0 0 "[ . 1]" 1
52 1 5 ARG H 1 5 ARG HB3 2.791 . 4.765 3.352 2.476 4.120 . 0 0 "[ . 1]" 1
53 1 5 ARG H 1 5 ARG QD 3.697 . 6.406 3.954 3.088 4.724 . 0 0 "[ . 1]" 1
54 1 5 ARG H 1 5 ARG HG3 2.898 . 4.948 3.571 1.913 4.591 . 0 0 "[ . 1]" 1
55 1 5 ARG H 1 6 GLY H 3.704 . 6.419 4.134 2.330 4.570 . 0 0 "[ . 1]" 1
56 1 5 ARG HA 1 5 ARG HB2 2.416 . 4.146 2.783 2.388 3.033 . 0 0 "[ . 1]" 1
57 1 5 ARG HA 1 5 ARG HB3 2.613 . 4.467 2.590 2.429 3.016 . 0 0 "[ . 1]" 1
58 1 5 ARG HA 1 5 ARG QD 3.158 . 5.405 3.399 1.992 4.555 . 0 0 "[ . 1]" 1
59 1 5 ARG HA 1 5 ARG HD3 2.866 . 4.893 4.211 2.259 5.547 0.654 5 2 "[ - + 1]" 1
60 1 5 ARG HA 1 5 ARG HG3 2.502 . 4.285 3.358 2.595 3.818 . 0 0 "[ . 1]" 1
61 1 5 ARG HA 1 6 GLY H 2.565 . 4.387 2.513 2.004 3.569 . 0 0 "[ . 1]" 1
62 1 5 ARG HA 1 15 TRP HD1 2.932 . 5.007 3.406 2.236 4.142 . 0 0 "[ . 1]" 1
63 1 5 ARG HA 1 15 TRP HE1 3.249 . 5.569 4.623 3.008 5.620 0.051 6 0 "[ . 1]" 1
64 1 5 ARG HB2 1 5 ARG HD3 2.477 . 4.244 3.254 2.343 4.261 0.017 6 0 "[ . 1]" 1
65 1 5 ARG HB2 1 6 GLY H 3.767 . 6.541 3.545 2.019 4.392 . 0 0 "[ . 1]" 1
66 1 5 ARG HB3 1 5 ARG HD3 2.739 . 4.677 3.349 2.444 3.745 . 0 0 "[ . 1]" 1
67 1 5 ARG HB3 1 15 TRP HD1 3.626 . 6.269 4.503 2.324 5.873 . 0 0 "[ . 1]" 1
68 1 5 ARG QD 1 15 TRP HE3 3.605 . 6.229 4.847 3.839 5.856 . 0 0 "[ . 1]" 1
69 1 5 ARG HD3 1 5 ARG HG3 2.373 . 4.077 2.621 2.401 3.023 . 0 0 "[ . 1]" 1
70 1 5 ARG QG 1 6 GLY H 3.898 . 6.798 3.874 2.830 4.629 . 0 0 "[ . 1]" 1
71 1 5 ARG HG3 1 6 GLY H 3.612 . 6.242 4.338 2.880 5.391 . 0 0 "[ . 1]" 1
72 1 5 ARG HG3 1 15 TRP HD1 3.599 . 6.218 4.435 3.366 5.595 . 0 0 "[ . 1]" 1
73 1 6 GLY H 1 6 GLY HA2 2.934 . 5.010 2.695 2.310 2.934 . 0 0 "[ . 1]" 1
74 1 6 GLY H 1 7 SER H 3.372 . 5.793 3.671 1.925 4.571 0.026 3 0 "[ . 1]" 1
75 1 6 GLY HA3 1 7 SER H 2.865 . 4.891 2.846 2.105 3.552 . 0 0 "[ . 1]" 1
76 1 7 SER H 1 7 SER HA 2.644 . 4.518 2.747 2.207 2.928 . 0 0 "[ . 1]" 1
77 1 7 SER H 1 7 SER HB2 2.542 . 4.349 2.854 2.456 3.645 . 0 0 "[ . 1]" 1
78 1 7 SER H 1 7 SER HB3 2.895 . 4.943 3.403 2.555 4.034 . 0 0 "[ . 1]" 1
79 1 7 SER HA 1 7 SER HB3 2.404 . 4.127 2.604 2.359 3.036 . 0 0 "[ . 1]" 1
80 1 7 SER HA 1 8 SER H 2.479 . 4.247 2.703 2.180 3.537 . 0 0 "[ . 1]" 1
81 1 8 SER H 1 8 SER HA 2.553 . 4.367 2.736 2.124 2.929 . 0 0 "[ . 1]" 1
82 1 8 SER H 1 8 SER HB3 2.248 . 3.879 3.651 2.487 4.069 0.190 10 0 "[ . 1]" 1
83 1 8 SER HA 1 9 PRO HB2 3.647 . 6.309 5.106 4.870 5.571 . 0 0 "[ . 1]" 1
84 1 8 SER HA 1 9 PRO HD2 2.157 . 3.739 2.426 2.092 2.782 . 0 0 "[ . 1]" 1
85 1 8 SER HA 1 9 PRO HD3 2.253 . 3.887 2.163 1.989 2.556 . 0 0 "[ . 1]" 1
86 1 8 SER HA 1 9 PRO HG3 3.253 . 5.576 4.303 4.158 4.502 . 0 0 "[ . 1]" 1
87 1 9 PRO HA 1 9 PRO HD2 3.201 . 5.482 3.962 3.916 4.084 . 0 0 "[ . 1]" 1
88 1 9 PRO HA 1 10 GLY H 2.497 . 4.276 2.971 2.115 3.573 . 0 0 "[ . 1]" 1
89 1 9 PRO HB2 1 9 PRO HD2 3.153 . 5.395 3.157 2.860 4.009 . 0 0 "[ . 1]" 1
90 1 9 PRO HB2 1 9 PRO HD3 3.155 . 5.400 3.871 3.808 3.938 . 0 0 "[ . 1]" 1
91 1 9 PRO HB2 1 10 GLY H 3.385 . 5.817 3.216 2.098 4.110 . 0 0 "[ . 1]" 1
92 1 9 PRO HB3 1 9 PRO HD2 2.657 . 4.540 3.904 3.863 3.949 . 0 0 "[ . 1]" 1
93 1 9 PRO HB3 1 10 GLY H 3.437 . 5.913 3.841 3.590 4.266 . 0 0 "[ . 1]" 1
94 1 9 PRO HD2 1 9 PRO HG3 2.527 . 4.325 2.930 2.704 3.002 . 0 0 "[ . 1]" 1
95 1 9 PRO HD2 1 10 GLY H 3.715 . 6.440 3.845 2.531 5.573 . 0 0 "[ . 1]" 1
96 1 9 PRO HD3 1 9 PRO HG3 2.668 . 4.558 2.297 2.274 2.320 . 0 0 "[ . 1]" 1
97 1 9 PRO HD3 1 10 GLY H 3.591 . 6.203 4.627 3.849 5.591 . 0 0 "[ . 1]" 1
98 1 9 PRO HG3 1 10 GLY H 3.721 . 6.452 4.613 4.119 5.159 . 0 0 "[ . 1]" 1
99 1 10 GLY QA 1 13 LYS HB3 3.164 . 5.415 3.100 2.070 4.405 . 0 0 "[ . 1]" 1
100 1 10 GLY HA3 1 13 LYS H 3.260 . 5.588 4.855 3.950 6.476 0.888 5 1 "[ + 1]" 1
101 1 11 GLY H 1 11 GLY HA3 2.440 . 4.184 2.370 2.270 2.871 . 0 0 "[ . 1]" 1
102 1 11 GLY H 1 12 ASP H 2.690 . 4.595 2.821 2.475 3.604 . 0 0 "[ . 1]" 1
103 1 11 GLY H 1 13 LYS H 3.813 . 6.630 3.844 3.115 4.410 . 0 0 "[ . 1]" 1
104 1 11 GLY HA2 1 12 ASP H 2.629 . 4.493 3.488 3.346 3.556 . 0 0 "[ . 1]" 1
105 1 11 GLY HA3 1 12 ASP H 2.684 . 4.584 2.637 2.125 2.934 . 0 0 "[ . 1]" 1
106 1 11 GLY HA3 1 13 LYS H 3.769 . 6.545 4.434 3.877 4.811 . 0 0 "[ . 1]" 1
107 1 11 GLY HA3 1 14 LEU H 3.641 . 6.298 4.776 4.525 4.981 . 0 0 "[ . 1]" 1
108 1 11 GLY HA3 1 14 LEU MD2 3.616 . 6.250 5.145 4.212 6.376 0.126 2 0 "[ . 1]" 1
109 1 12 ASP H 1 12 ASP HA 2.519 . 4.312 2.820 2.745 2.883 . 0 0 "[ . 1]" 1
110 1 12 ASP H 1 12 ASP HB2 2.283 . 3.934 2.651 2.523 2.749 . 0 0 "[ . 1]" 1
111 1 12 ASP H 1 13 LYS H 2.637 . 4.506 2.618 2.276 2.885 . 0 0 "[ . 1]" 1
112 1 12 ASP H 1 14 LEU H 3.647 . 6.310 4.325 4.089 4.655 . 0 0 "[ . 1]" 1
113 1 12 ASP H 1 15 TRP H 3.659 . 6.333 4.647 4.501 4.902 . 0 0 "[ . 1]" 1
114 1 12 ASP H 1 15 TRP HD1 3.518 . 6.065 5.883 5.662 6.107 0.042 9 0 "[ . 1]" 1
115 1 12 ASP HA 1 13 LYS H 2.514 . 4.304 3.482 3.393 3.553 . 0 0 "[ . 1]" 1
116 1 12 ASP HA 1 15 TRP H 3.028 . 5.174 3.115 2.912 3.369 . 0 0 "[ . 1]" 1
117 1 12 ASP HA 1 15 TRP HB3 2.924 . 4.993 2.432 2.137 2.945 . 0 0 "[ . 1]" 1
118 1 12 ASP HA 1 15 TRP HD1 2.536 . 4.340 3.779 3.648 3.944 . 0 0 "[ . 1]" 1
119 1 12 ASP HA 1 15 TRP HE1 3.437 . 5.913 5.910 5.859 5.950 0.037 8 0 "[ . 1]" 1
120 1 12 ASP HA 1 16 GLN H 3.648 . 6.312 3.881 3.613 4.306 . 0 0 "[ . 1]" 1
121 1 12 ASP QB 1 15 TRP HB3 3.288 . 5.639 4.145 3.816 4.631 . 0 0 "[ . 1]" 1
122 1 12 ASP HB2 1 13 LYS QB 3.831 . 6.666 5.769 5.659 5.906 . 0 0 "[ . 1]" 1
123 1 12 ASP HB2 1 15 TRP HB3 3.121 . 5.339 4.462 4.028 5.041 . 0 0 "[ . 1]" 1
124 1 12 ASP HB2 1 15 TRP HD1 3.114 . 5.326 5.323 5.166 5.394 0.068 1 0 "[ . 1]" 1
125 1 13 LYS H 1 13 LYS HA 2.504 . 4.288 2.810 2.783 2.849 . 0 0 "[ . 1]" 1
126 1 13 LYS H 1 13 LYS HB3 2.306 . 3.971 2.524 2.422 2.588 . 0 0 "[ . 1]" 1
127 1 13 LYS H 1 13 LYS HD2 3.342 . 5.738 4.640 4.560 4.740 . 0 0 "[ . 1]" 1
128 1 13 LYS H 1 13 LYS HG2 3.080 . 5.266 4.687 4.634 4.757 . 0 0 "[ . 1]" 1
129 1 13 LYS H 1 13 LYS HG3 3.099 . 5.299 4.437 4.353 4.476 . 0 0 "[ . 1]" 1
130 1 13 LYS H 1 14 LEU H 2.568 . 4.392 2.729 2.572 2.892 . 0 0 "[ . 1]" 1
131 1 13 LYS HA 1 13 LYS HB3 2.315 . 3.985 3.026 3.020 3.034 . 0 0 "[ . 1]" 1
132 1 13 LYS HA 1 13 LYS HG2 2.642 . 4.515 3.832 3.797 3.891 . 0 0 "[ . 1]" 1
133 1 13 LYS HA 1 14 LEU H 2.586 . 4.422 3.533 3.487 3.590 . 0 0 "[ . 1]" 1
134 1 13 LYS HA 1 15 TRP H 3.211 . 5.500 4.126 3.640 4.372 . 0 0 "[ . 1]" 1
135 1 13 LYS HA 1 16 GLN H 2.904 . 4.958 3.628 3.198 3.889 . 0 0 "[ . 1]" 1
136 1 13 LYS HA 1 16 GLN HB3 2.800 . 4.780 4.843 4.173 5.353 0.573 2 2 "[ + .- 1]" 1
137 1 13 LYS HA 1 16 GLN HG2 3.217 . 5.511 3.887 3.037 4.597 . 0 0 "[ . 1]" 1
138 1 13 LYS QB 1 14 LEU MD1 2.913 . 4.974 3.436 2.217 4.635 . 0 0 "[ . 1]" 1
139 1 13 LYS HB3 1 13 LYS HD2 2.493 . 4.270 3.721 3.696 3.748 . 0 0 "[ . 1]" 1
140 1 13 LYS HB3 1 13 LYS HE2 3.342 . 5.738 4.765 4.675 4.848 . 0 0 "[ . 1]" 1
141 1 13 LYS HB3 1 13 LYS HG2 2.535 . 4.338 2.413 2.379 2.445 . 0 0 "[ . 1]" 1
142 1 13 LYS HB3 1 13 LYS HG3 2.646 . 4.521 2.469 2.435 2.501 . 0 0 "[ . 1]" 1
143 1 13 LYS HB3 1 14 LEU H 2.572 . 4.399 2.482 2.274 2.682 . 0 0 "[ . 1]" 1
144 1 13 LYS HB3 1 16 GLN H 3.826 . 6.656 5.657 5.431 5.951 . 0 0 "[ . 1]" 1
145 1 13 LYS HD2 1 16 GLN H 3.284 . 5.632 4.993 4.515 5.460 . 0 0 "[ . 1]" 1
146 1 13 LYS QE 1 14 LEU MD1 3.181 . 5.446 4.588 3.966 4.991 . 0 0 "[ . 1]" 1
147 1 13 LYS HE2 1 13 LYS HG2 2.749 . 4.694 2.987 2.417 3.275 . 0 0 "[ . 1]" 1
148 1 13 LYS HE2 1 14 LEU MD1 3.016 . 5.153 4.916 4.061 5.218 0.065 4 0 "[ . 1]" 1
149 1 13 LYS HG2 1 17 ILE HB 3.447 . 5.932 6.235 6.191 6.259 0.327 4 0 "[ . 1]" 1
150 1 13 LYS HG3 1 14 LEU H 3.696 . 6.404 3.491 3.102 3.743 . 0 0 "[ . 1]" 1
151 1 13 LYS HG3 1 17 ILE HB 3.581 . 6.184 4.542 4.473 4.639 . 0 0 "[ . 1]" 1
152 1 14 LEU H 1 14 LEU HA 2.341 . 4.026 2.842 2.804 2.890 . 0 0 "[ . 1]" 1
153 1 14 LEU H 1 14 LEU HB2 2.558 . 4.376 2.357 2.264 2.457 . 0 0 "[ . 1]" 1
154 1 14 LEU H 1 14 LEU HB3 2.447 . 4.195 3.493 2.672 3.634 . 0 0 "[ . 1]" 1
155 1 14 LEU H 1 14 LEU MD1 2.291 . 3.947 3.004 1.968 3.910 . 0 0 "[ . 1]" 1
156 1 14 LEU H 1 14 LEU MD2 2.977 . 5.085 3.319 2.135 4.256 . 0 0 "[ . 1]" 1
157 1 14 LEU H 1 14 LEU HG 2.664 . 4.551 4.048 3.663 4.491 . 0 0 "[ . 1]" 1
158 1 14 LEU HA 1 14 LEU HB2 2.575 . 4.404 2.956 2.540 3.028 . 0 0 "[ . 1]" 1
159 1 14 LEU HA 1 14 LEU HB3 2.551 . 4.364 2.628 2.500 2.996 . 0 0 "[ . 1]" 1
160 1 14 LEU HA 1 14 LEU MD1 2.068 . 3.603 2.371 1.986 2.959 . 0 0 "[ . 1]" 1
161 1 14 LEU HA 1 14 LEU MD2 2.536 . 4.340 3.404 2.573 3.842 . 0 0 "[ . 1]" 1
162 1 14 LEU HA 1 14 LEU HG 2.867 . 4.895 3.053 2.407 3.741 . 0 0 "[ . 1]" 1
163 1 14 LEU HA 1 15 TRP H 2.747 . 4.690 3.373 3.020 3.472 . 0 0 "[ . 1]" 1
164 1 14 LEU HA 1 17 ILE HA 3.447 . 5.932 5.356 5.086 5.647 . 0 0 "[ . 1]" 1
165 1 14 LEU HA 1 17 ILE HB 2.637 . 4.506 2.603 2.230 3.067 . 0 0 "[ . 1]" 1
166 1 14 LEU HA 1 17 ILE HG13 3.506 . 6.043 3.864 3.471 4.711 . 0 0 "[ . 1]" 1
167 1 14 LEU HA 1 18 TYR H 3.609 . 6.237 4.752 4.251 5.500 . 0 0 "[ . 1]" 1
168 1 14 LEU HB2 1 14 LEU MD1 2.393 . 4.109 2.721 2.303 3.221 . 0 0 "[ . 1]" 1
169 1 14 LEU HB2 1 14 LEU MD2 2.560 . 4.379 2.375 2.318 2.440 . 0 0 "[ . 1]" 1
170 1 14 LEU HB2 1 15 TRP H 2.869 . 4.898 3.211 2.759 3.921 . 0 0 "[ . 1]" 1
171 1 14 LEU HB3 1 14 LEU MD1 2.373 . 4.077 2.903 2.398 3.232 . 0 0 "[ . 1]" 1
172 1 14 LEU HB3 1 14 LEU MD2 2.562 . 4.383 2.657 2.244 3.224 . 0 0 "[ . 1]" 1
173 1 14 LEU HB3 1 15 TRP H 2.858 . 4.879 3.682 2.922 4.236 . 0 0 "[ . 1]" 1
174 1 14 LEU MD1 1 14 LEU MD2 1.858 . 3.290 2.085 2.074 2.093 . 0 0 "[ . 1]" 1
175 1 14 LEU MD1 1 14 LEU HG 2.139 . 3.711 2.119 2.100 2.142 . 0 0 "[ . 1]" 1
176 1 14 LEU MD2 1 14 LEU HG 2.385 . 4.096 2.117 2.098 2.134 . 0 0 "[ . 1]" 1
177 1 14 LEU MD2 1 15 TRP H 3.807 . 6.619 4.610 4.036 5.516 . 0 0 "[ . 1]" 1
178 1 14 LEU MD2 1 17 ILE HB 3.326 . 5.709 5.179 4.227 5.764 0.055 2 0 "[ . 1]" 1
179 1 15 TRP H 1 15 TRP HA 2.528 . 4.327 2.800 2.741 2.931 . 0 0 "[ . 1]" 1
180 1 15 TRP H 1 15 TRP HB3 2.348 . 4.037 2.672 2.584 2.761 . 0 0 "[ . 1]" 1
181 1 15 TRP H 1 15 TRP HD1 3.359 . 5.769 4.717 4.577 5.045 . 0 0 "[ . 1]" 1
182 1 15 TRP H 1 15 TRP HE3 3.164 . 5.415 4.916 4.691 5.027 . 0 0 "[ . 1]" 1
183 1 15 TRP H 1 16 GLN H 2.528 . 4.327 2.554 2.115 2.766 . 0 0 "[ . 1]" 1
184 1 15 TRP H 1 16 GLN HA 3.412 . 5.868 5.164 4.732 5.335 . 0 0 "[ . 1]" 1
185 1 15 TRP H 1 18 TYR H 3.303 . 5.667 4.925 4.519 5.619 . 0 0 "[ . 1]" 1
186 1 15 TRP HA 1 15 TRP HB3 2.460 . 4.216 3.035 3.019 3.048 . 0 0 "[ . 1]" 1
187 1 15 TRP HA 1 15 TRP HD1 2.797 . 4.775 3.797 3.648 3.998 . 0 0 "[ . 1]" 1
188 1 15 TRP HA 1 15 TRP HE3 2.420 . 4.152 3.772 3.521 3.972 . 0 0 "[ . 1]" 1
189 1 15 TRP HA 1 15 TRP HZ3 3.506 . 6.043 5.793 5.529 6.022 . 0 0 "[ . 1]" 1
190 1 15 TRP HA 1 16 GLN H 2.983 . 5.095 3.526 3.477 3.546 . 0 0 "[ . 1]" 1
191 1 15 TRP HA 1 18 TYR H 2.854 . 4.872 3.649 3.180 4.253 . 0 0 "[ . 1]" 1
192 1 15 TRP HA 1 18 TYR HB3 2.685 . 4.586 3.241 3.034 3.746 . 0 0 "[ . 1]" 1
193 1 15 TRP HA 1 18 TYR HD1 2.956 . 5.048 1.848 1.807 1.895 0.057 9 0 "[ . 1]" 1
194 1 15 TRP HA 1 18 TYR HE1 3.677 . 6.367 3.000 2.440 3.354 . 0 0 "[ . 1]" 1
195 1 15 TRP HA 1 19 LEU H 3.253 . 5.576 3.594 3.408 3.812 . 0 0 "[ . 1]" 1
196 1 15 TRP HA 1 19 LEU HB2 3.066 . 5.241 4.016 3.810 4.213 . 0 0 "[ . 1]" 1
197 1 15 TRP HA 1 19 LEU MD1 3.249 . 5.569 4.445 4.229 4.697 . 0 0 "[ . 1]" 1
198 1 15 TRP QB 1 19 LEU MD1 3.066 . 5.241 4.865 4.700 4.955 . 0 0 "[ . 1]" 1
199 1 15 TRP HB3 1 15 TRP HE3 2.545 . 4.355 2.964 2.860 3.121 . 0 0 "[ . 1]" 1
200 1 15 TRP HB3 1 15 TRP HZ3 3.623 . 6.264 5.227 5.136 5.359 . 0 0 "[ . 1]" 1
201 1 15 TRP HB3 1 18 TYR H 3.736 . 6.481 5.278 5.072 5.672 . 0 0 "[ . 1]" 1
202 1 15 TRP HB3 1 18 TYR HD1 3.663 . 6.340 4.503 4.356 4.669 . 0 0 "[ . 1]" 1
203 1 15 TRP HB3 1 19 LEU MD1 3.153 . 5.395 5.573 5.430 5.706 0.311 9 0 "[ . 1]" 1
204 1 15 TRP HD1 1 16 GLN H 3.314 . 5.687 5.597 5.499 5.662 . 0 0 "[ . 1]" 1
205 1 15 TRP HD1 1 16 GLN HG2 3.567 . 6.157 6.211 6.163 6.245 0.088 8 0 "[ . 1]" 1
206 1 15 TRP HD1 1 19 LEU MD1 2.831 . 4.833 4.390 4.194 4.680 . 0 0 "[ . 1]" 1
207 1 15 TRP HE1 1 19 LEU HB2 3.664 . 6.342 5.027 4.803 5.276 . 0 0 "[ . 1]" 1
208 1 15 TRP HE1 1 19 LEU MD1 2.716 . 4.638 3.278 3.014 3.623 . 0 0 "[ . 1]" 1
209 1 15 TRP HE3 1 16 GLN H 3.422 . 5.886 3.286 3.127 3.519 . 0 0 "[ . 1]" 1
210 1 15 TRP HE3 1 16 GLN HA 3.178 . 5.440 2.238 2.086 2.433 . 0 0 "[ . 1]" 1
211 1 15 TRP HE3 1 16 GLN HB3 3.669 . 6.352 4.515 4.193 4.866 . 0 0 "[ . 1]" 1
212 1 15 TRP HE3 1 16 GLN HG2 3.821 . 6.646 3.521 3.029 3.999 . 0 0 "[ . 1]" 1
213 1 15 TRP HE3 1 18 TYR H 3.949 . 6.898 4.286 4.029 4.724 . 0 0 "[ . 1]" 1
214 1 15 TRP HE3 1 18 TYR HD1 2.820 . 4.814 3.997 3.535 4.310 . 0 0 "[ . 1]" 1
215 1 15 TRP HE3 1 18 TYR HE1 3.495 . 6.022 4.887 4.000 5.403 . 0 0 "[ . 1]" 1
216 1 15 TRP HE3 1 19 LEU H 3.730 . 6.469 3.531 3.325 4.026 . 0 0 "[ . 1]" 1
217 1 15 TRP HE3 1 19 LEU HB2 2.835 . 4.840 3.525 3.119 4.666 . 0 0 "[ . 1]" 1
218 1 15 TRP HE3 1 19 LEU MD1 2.614 . 4.468 4.467 4.375 4.534 0.066 8 0 "[ . 1]" 1
219 1 15 TRP HE3 1 19 LEU HG 3.855 . 6.713 5.758 5.241 6.507 . 0 0 "[ . 1]" 1
220 1 15 TRP HH2 1 18 TYR QE 3.555 . 6.135 5.956 5.445 6.206 0.071 2 0 "[ . 1]" 1
221 1 15 TRP HH2 1 19 LEU H 3.713 . 6.436 5.731 5.540 6.205 . 0 0 "[ . 1]" 1
222 1 15 TRP HH2 1 19 LEU QB 3.693 . 6.398 3.033 2.820 3.723 . 0 0 "[ . 1]" 1
223 1 15 TRP HH2 1 19 LEU MD1 3.239 . 5.551 3.369 3.262 3.471 . 0 0 "[ . 1]" 1
224 1 15 TRP HH2 1 19 LEU MD2 3.164 . 5.415 4.040 2.452 4.667 . 0 0 "[ . 1]" 1
225 1 15 TRP HH2 1 20 ASN HA 2.963 . 5.060 4.987 4.708 5.088 0.028 2 0 "[ . 1]" 1
226 1 15 TRP HH2 1 20 ASN HB2 3.394 . 5.834 4.280 4.111 4.354 . 0 0 "[ . 1]" 1
227 1 15 TRP HH2 1 20 ASN HB3 3.281 . 5.626 5.687 5.662 5.717 0.091 7 0 "[ . 1]" 1
228 1 15 TRP HZ2 1 18 TYR HE1 3.542 . 6.110 5.048 4.692 5.386 . 0 0 "[ . 1]" 1
229 1 15 TRP HZ2 1 19 LEU QB 3.462 . 5.960 3.754 3.599 3.999 . 0 0 "[ . 1]" 1
230 1 15 TRP HZ2 1 19 LEU MD1 2.979 . 5.088 2.715 2.308 2.989 . 0 0 "[ . 1]" 1
231 1 15 TRP HZ2 1 19 LEU MD2 2.988 . 5.104 4.492 3.209 5.143 0.039 4 0 "[ . 1]" 1
232 1 15 TRP HZ3 1 16 GLN HA 3.850 . 6.703 3.576 3.330 3.855 . 0 0 "[ . 1]" 1
233 1 15 TRP HZ3 1 16 GLN HG2 3.871 . 6.744 5.339 4.809 5.819 . 0 0 "[ . 1]" 1
234 1 15 TRP HZ3 1 19 LEU HA 3.719 . 6.448 5.150 4.820 5.952 . 0 0 "[ . 1]" 1
235 1 15 TRP HZ3 1 19 LEU QB 3.541 . 6.108 2.939 2.690 3.405 . 0 0 "[ . 1]" 1
236 1 15 TRP HZ3 1 19 LEU MD1 2.877 . 4.912 4.261 4.106 4.345 . 0 0 "[ . 1]" 1
237 1 15 TRP HZ3 1 19 LEU MD2 2.873 . 4.905 4.696 3.518 5.005 0.100 5 0 "[ . 1]" 1
238 1 15 TRP HZ3 1 20 ASN H 2.912 . 4.972 3.609 3.079 3.849 . 0 0 "[ . 1]" 1
239 1 15 TRP HZ3 1 20 ASN HA 3.295 . 5.652 3.501 3.044 3.812 . 0 0 "[ . 1]" 1
240 1 15 TRP HZ3 1 20 ASN HB2 3.787 . 6.580 2.083 1.975 2.168 0.019 8 0 "[ . 1]" 1
241 1 15 TRP HZ3 1 20 ASN HB3 3.468 . 5.971 3.332 3.288 3.405 . 0 0 "[ . 1]" 1
242 1 16 GLN H 1 16 GLN HA 2.514 . 4.304 2.806 2.784 2.833 . 0 0 "[ . 1]" 1
243 1 16 GLN H 1 16 GLN HB3 2.370 . 4.072 3.578 3.521 3.621 . 0 0 "[ . 1]" 1
244 1 16 GLN H 1 16 GLN HG2 2.630 . 4.495 2.246 2.113 2.368 . 0 0 "[ . 1]" 1
245 1 16 GLN H 1 17 ILE H 2.430 . 4.168 2.652 2.604 2.775 . 0 0 "[ . 1]" 1
246 1 16 GLN H 1 17 ILE HA 3.568 . 6.160 5.235 5.196 5.313 . 0 0 "[ . 1]" 1
247 1 16 GLN H 1 17 ILE HB 3.412 . 5.868 4.816 4.648 5.112 . 0 0 "[ . 1]" 1
248 1 16 GLN H 1 17 ILE HG12 3.462 . 5.960 4.754 3.894 5.962 0.002 9 0 "[ . 1]" 1
249 1 16 GLN H 1 17 ILE HG13 3.870 . 6.742 5.109 4.130 5.881 . 0 0 "[ . 1]" 1
250 1 16 GLN H 1 18 TYR H 3.427 . 5.895 4.138 3.991 4.374 . 0 0 "[ . 1]" 1
251 1 16 GLN H 1 19 LEU H 3.781 . 6.568 4.934 4.863 5.045 . 0 0 "[ . 1]" 1
252 1 16 GLN HA 1 16 GLN HB3 2.348 . 4.037 2.480 2.443 2.546 . 0 0 "[ . 1]" 1
253 1 16 GLN HA 1 16 GLN HE22 3.639 . 6.294 3.881 3.202 4.234 . 0 0 "[ . 1]" 1
254 1 16 GLN HA 1 16 GLN HG2 2.583 . 4.417 2.982 2.716 3.150 . 0 0 "[ . 1]" 1
255 1 16 GLN HA 1 17 ILE H 2.863 . 4.888 3.299 3.196 3.378 . 0 0 "[ . 1]" 1
256 1 16 GLN HA 1 19 LEU H 2.931 . 5.005 4.019 3.827 4.209 . 0 0 "[ . 1]" 1
257 1 16 GLN HA 1 20 ASN HD21 2.928 . 4.999 3.401 3.229 3.522 . 0 0 "[ . 1]" 1
258 1 16 GLN HA 1 20 ASN HD22 3.673 . 6.359 4.650 4.438 4.760 . 0 0 "[ . 1]" 1
259 1 16 GLN QB 1 16 GLN HE21 3.837 . 6.677 3.506 2.768 3.997 . 0 0 "[ . 1]" 1
260 1 16 GLN QB 1 16 GLN HE22 3.417 . 5.877 4.135 3.637 4.443 . 0 0 "[ . 1]" 1
261 1 16 GLN HB3 1 16 GLN HE21 3.702 . 6.415 3.839 2.834 4.479 . 0 0 "[ . 1]" 1
262 1 16 GLN HB3 1 16 GLN HE22 3.654 . 6.323 4.367 3.737 4.756 . 0 0 "[ . 1]" 1
263 1 16 GLN HB3 1 17 ILE H 2.696 . 4.605 4.135 3.932 4.298 . 0 0 "[ . 1]" 1
264 1 16 GLN HB3 1 20 ASN HD21 3.299 . 5.659 3.229 2.969 3.486 . 0 0 "[ . 1]" 1
265 1 16 GLN HB3 1 20 ASN HD22 3.775 . 6.556 4.022 3.802 4.403 . 0 0 "[ . 1]" 1
266 1 16 GLN HE21 1 16 GLN HG2 3.181 . 5.446 2.543 2.089 3.477 . 0 0 "[ . 1]" 1
267 1 16 GLN QG 1 17 ILE H 3.310 . 5.680 4.352 4.258 4.481 . 0 0 "[ . 1]" 1
268 1 16 GLN HG2 1 20 ASN HD21 3.717 . 6.444 5.743 5.616 5.909 . 0 0 "[ . 1]" 1
269 1 16 GLN HG2 1 20 ASN HD22 3.806 . 6.617 6.576 6.376 6.669 0.052 5 0 "[ . 1]" 1
270 1 17 ILE H 1 17 ILE HA 2.501 . 4.283 2.921 2.900 2.934 . 0 0 "[ . 1]" 1
271 1 17 ILE H 1 17 ILE HB 2.362 . 4.060 2.573 2.437 2.691 . 0 0 "[ . 1]" 1
272 1 17 ILE H 1 17 ILE HG12 2.423 . 4.157 3.221 2.596 4.013 . 0 0 "[ . 1]" 1
273 1 17 ILE H 1 17 ILE HG13 2.740 . 4.678 3.583 2.677 4.157 . 0 0 "[ . 1]" 1
274 1 17 ILE H 1 18 TYR H 2.582 . 4.416 2.182 1.879 2.536 . 0 0 "[ . 1]" 1
275 1 17 ILE H 1 18 TYR HB3 3.249 . 5.569 3.633 3.394 4.100 . 0 0 "[ . 1]" 1
276 1 17 ILE H 1 18 TYR HD1 3.800 . 6.605 4.164 3.850 4.517 . 0 0 "[ . 1]" 1
277 1 17 ILE H 1 19 LEU H 3.462 . 5.960 3.902 3.624 4.168 . 0 0 "[ . 1]" 1
278 1 17 ILE HA 1 17 ILE HB 2.216 . 3.830 3.060 3.039 3.077 . 0 0 "[ . 1]" 1
279 1 17 ILE HA 1 17 ILE MD 2.125 . 3.689 2.793 2.066 3.784 0.095 10 0 "[ . 1]" 1
280 1 17 ILE HA 1 17 ILE HG12 2.507 . 4.293 2.856 2.398 3.210 . 0 0 "[ . 1]" 1
281 1 17 ILE HA 1 17 ILE HG13 2.600 . 4.445 3.472 2.896 3.876 . 0 0 "[ . 1]" 1
282 1 17 ILE HA 1 17 ILE MG 2.074 . 3.612 2.505 2.457 2.576 . 0 0 "[ . 1]" 1
283 1 17 ILE HA 1 18 TYR H 2.992 . 5.111 3.208 2.841 3.506 . 0 0 "[ . 1]" 1
284 1 17 ILE HA 1 18 TYR HA 3.008 . 5.139 4.490 4.364 4.620 . 0 0 "[ . 1]" 1
285 1 17 ILE HA 1 18 TYR HD1 3.551 . 6.127 6.108 5.821 6.278 0.151 2 0 "[ . 1]" 1
286 1 17 ILE HA 1 19 LEU H 3.749 . 6.506 4.897 4.638 5.074 . 0 0 "[ . 1]" 1
287 1 17 ILE HA 1 20 ASN HB3 3.022 . 5.163 4.312 3.978 4.637 . 0 0 "[ . 1]" 1
288 1 17 ILE HA 1 20 ASN HD21 2.873 . 4.905 3.991 3.732 4.432 . 0 0 "[ . 1]" 1
289 1 17 ILE HB 1 17 ILE HG12 2.566 . 4.389 2.677 2.419 3.023 . 0 0 "[ . 1]" 1
290 1 17 ILE HB 1 17 ILE HG13 2.854 . 4.872 2.439 2.424 2.456 . 0 0 "[ . 1]" 1
291 1 17 ILE HB 1 17 ILE MG 1.992 . 3.488 2.137 2.117 2.164 . 0 0 "[ . 1]" 1
292 1 17 ILE HB 1 18 TYR H 2.783 . 4.751 3.658 3.111 4.165 . 0 0 "[ . 1]" 1
293 1 17 ILE HB 1 18 TYR HB3 3.359 . 5.769 4.082 3.811 4.378 . 0 0 "[ . 1]" 1
294 1 17 ILE HB 1 18 TYR HD1 3.562 . 6.148 5.812 5.350 6.175 0.027 10 0 "[ . 1]" 1
295 1 17 ILE MD 1 17 ILE HG12 1.976 . 3.464 2.106 2.087 2.119 . 0 0 "[ . 1]" 1
296 1 17 ILE HG13 1 18 TYR H 3.679 . 6.371 5.254 4.474 5.866 . 0 0 "[ . 1]" 1
297 1 17 ILE MG 1 18 TYR QB 2.983 . 5.095 4.013 3.806 4.231 . 0 0 "[ . 1]" 1
298 1 18 TYR H 1 18 TYR HA 2.510 . 4.297 2.910 2.884 2.930 . 0 0 "[ . 1]" 1
299 1 18 TYR H 1 18 TYR HB3 2.309 . 3.976 2.557 2.306 2.811 . 0 0 "[ . 1]" 1
300 1 18 TYR H 1 18 TYR HD1 2.822 . 4.818 2.987 2.467 3.529 . 0 0 "[ . 1]" 1
301 1 18 TYR H 1 18 TYR HE1 3.457 . 5.951 5.406 4.868 5.922 . 0 0 "[ . 1]" 1
302 1 18 TYR H 1 19 LEU H 2.572 . 4.399 2.175 2.007 2.368 . 0 0 "[ . 1]" 1
303 1 18 TYR H 1 19 LEU HB2 3.274 . 5.613 4.413 4.230 4.654 . 0 0 "[ . 1]" 1
304 1 18 TYR H 1 20 ASN H 3.303 . 5.667 2.931 2.474 3.481 . 0 0 "[ . 1]" 1
305 1 18 TYR H 1 20 ASN HB2 3.442 . 5.923 5.338 4.926 5.799 . 0 0 "[ . 1]" 1
306 1 18 TYR H 1 20 ASN HB3 3.633 . 6.283 4.062 3.545 4.540 . 0 0 "[ . 1]" 1
307 1 18 TYR HA 1 18 TYR HB3 2.359 . 4.055 2.780 2.618 2.875 . 0 0 "[ . 1]" 1
308 1 18 TYR HA 1 19 LEU H 3.000 . 5.125 3.528 3.463 3.585 . 0 0 "[ . 1]" 1
309 1 18 TYR HA 1 20 ASN H 3.385 . 5.817 4.408 4.063 4.722 . 0 0 "[ . 1]" 1
310 1 18 TYR QB 1 19 LEU QB 3.249 . 5.569 4.529 4.069 4.914 . 0 0 "[ . 1]" 1
311 1 18 TYR HB3 1 18 TYR HD1 2.185 . 3.782 2.581 2.320 3.121 . 0 0 "[ . 1]" 1
312 1 18 TYR HB3 1 18 TYR HE1 3.147 . 5.385 4.728 4.587 5.059 . 0 0 "[ . 1]" 1
313 1 18 TYR HB3 1 19 LEU H 2.669 . 4.560 3.433 3.084 3.951 . 0 0 "[ . 1]" 1
314 1 18 TYR HB3 1 19 LEU HB2 3.367 . 5.784 5.038 4.484 5.777 . 0 0 "[ . 1]" 1
315 1 18 TYR HB3 1 20 ASN H 3.651 . 6.317 5.038 4.647 5.599 . 0 0 "[ . 1]" 1
316 1 18 TYR HD1 1 19 LEU HA 2.998 . 5.121 4.382 4.175 4.612 . 0 0 "[ . 1]" 1
317 1 18 TYR HD1 1 19 LEU HB2 2.763 . 4.717 2.804 2.532 2.993 . 0 0 "[ . 1]" 1
318 1 18 TYR HD1 1 19 LEU MD1 2.451 . 4.202 3.685 3.559 3.999 . 0 0 "[ . 1]" 1
319 1 18 TYR HD1 1 19 LEU HG 3.716 . 6.442 3.635 3.029 5.011 . 0 0 "[ . 1]" 1
320 1 18 TYR HE1 1 19 LEU H 3.533 . 6.093 4.149 3.971 4.398 . 0 0 "[ . 1]" 1
321 1 18 TYR HE1 1 19 LEU HA 3.417 . 5.877 5.186 4.834 5.456 . 0 0 "[ . 1]" 1
322 1 18 TYR HE1 1 19 LEU QB 3.288 . 5.639 2.967 2.384 3.219 . 0 0 "[ . 1]" 1
323 1 18 TYR HE1 1 19 LEU MD2 2.717 . 4.640 4.384 3.967 4.667 0.027 10 0 "[ . 1]" 1
324 1 18 TYR HE1 1 20 ASN H 3.734 . 6.477 5.836 5.218 6.149 . 0 0 "[ . 1]" 1
325 1 19 LEU H 1 19 LEU HA 2.579 . 4.410 2.950 2.939 2.959 . 0 0 "[ . 1]" 1
326 1 19 LEU H 1 19 LEU HB2 2.312 . 3.980 2.385 2.266 2.648 . 0 0 "[ . 1]" 1
327 1 19 LEU H 1 19 LEU MD1 2.630 . 4.495 4.122 4.010 4.334 . 0 0 "[ . 1]" 1
328 1 19 LEU H 1 19 LEU HG 2.789 . 4.761 3.716 3.391 4.607 . 0 0 "[ . 1]" 1
329 1 19 LEU H 1 20 ASN H 2.567 . 4.391 1.973 1.819 2.100 . 0 0 "[ . 1]" 1
330 1 19 LEU H 1 20 ASN HB3 3.747 . 6.502 3.911 3.818 4.059 . 0 0 "[ . 1]" 1
331 1 19 LEU HA 1 19 LEU HB2 2.539 . 4.345 2.875 2.603 2.983 . 0 0 "[ . 1]" 1
332 1 19 LEU HA 1 19 LEU MD2 2.097 . 3.647 2.147 1.944 2.880 . 0 0 "[ . 1]" 1
333 1 19 LEU HA 1 19 LEU HG 2.703 . 4.616 2.763 2.501 2.956 . 0 0 "[ . 1]" 1
334 1 19 LEU HA 1 20 ASN H 2.826 . 4.824 3.275 3.048 3.436 . 0 0 "[ . 1]" 1
335 1 19 LEU HB2 1 19 LEU MD1 1.866 . 3.301 2.244 2.194 2.304 . 0 0 "[ . 1]" 1
336 1 19 LEU HB2 1 20 ASN H 2.753 . 4.701 3.425 3.084 3.716 . 0 0 "[ . 1]" 1
337 1 19 LEU MD1 1 19 LEU HG 2.218 . 3.833 2.129 2.120 2.136 . 0 0 "[ . 1]" 1
338 1 19 LEU MD1 1 20 ASN H 2.954 . 5.045 5.014 4.779 5.152 0.107 2 0 "[ . 1]" 1
339 1 19 LEU MD2 1 19 LEU HG 2.218 . 3.833 2.131 2.123 2.142 . 0 0 "[ . 1]" 1
340 1 19 LEU MD2 1 20 ASN H 3.075 . 5.257 4.523 3.933 4.718 . 0 0 "[ . 1]" 1
341 1 19 LEU HG 1 20 ASN H 3.036 . 5.188 4.969 4.761 5.117 . 0 0 "[ . 1]" 1
342 1 20 ASN H 1 20 ASN HA 2.373 . 4.077 2.904 2.887 2.918 . 0 0 "[ . 1]" 1
343 1 20 ASN H 1 20 ASN HB3 2.263 . 3.903 2.421 2.271 2.579 . 0 0 "[ . 1]" 1
344 1 20 ASN HA 1 20 ASN HB2 2.438 . 4.181 2.373 2.353 2.407 . 0 0 "[ . 1]" 1
345 1 20 ASN HA 1 20 ASN HB3 2.389 . 4.102 3.009 2.993 3.020 . 0 0 "[ . 1]" 1
346 1 20 ASN HA 1 20 ASN HD22 3.842 . 6.687 4.609 4.498 4.679 . 0 0 "[ . 1]" 1
347 1 20 ASN HB2 1 20 ASN HD21 2.303 . 3.966 3.415 3.381 3.434 . 0 0 "[ . 1]" 1
348 1 20 ASN HB3 1 20 ASN HD21 2.370 . 4.072 2.213 2.160 2.261 . 0 0 "[ . 1]" 1
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