NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
575370 |
2mj2   |
19702 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mj2
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 397
_Distance_constraint_stats_list.Viol_count 505
_Distance_constraint_stats_list.Viol_total 898.155
_Distance_constraint_stats_list.Viol_max 0.869
_Distance_constraint_stats_list.Viol_rms 0.0472
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0078
_Distance_constraint_stats_list.Viol_average_violations_only 0.1046
_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 TRP 1.506 0.171 11 0 "[ . 1 . ]"
1 3 SER 0.580 0.130 14 0 "[ . 1 . ]"
1 4 GLY 0.435 0.170 3 0 "[ . 1 . ]"
1 5 THR 0.522 0.152 8 0 "[ . 1 . ]"
1 6 LYS 0.695 0.109 1 0 "[ . 1 . ]"
1 7 LYS 0.314 0.170 3 0 "[ . 1 . ]"
1 8 ARG 8.104 0.731 15 5 "[ **- * + ]"
1 9 ALA 2.708 0.512 6 1 "[ .+ 1 . ]"
1 10 GLN 3.559 0.442 8 0 "[ . 1 . ]"
1 11 ARG 1.921 0.158 2 0 "[ . 1 . ]"
1 12 ILE 4.860 0.713 10 2 "[ . + .- ]"
1 13 LEU 2.514 0.135 8 0 "[ . 1 . ]"
1 14 ILE 6.817 0.713 10 2 "[ . + .* ]"
1 15 PHE 4.819 0.570 10 1 "[ . + . ]"
1 16 LEU 2.863 0.135 8 0 "[ . 1 . ]"
1 17 LEU 0.940 0.097 3 0 "[ . 1 . ]"
1 18 GLU 1.692 0.378 16 0 "[ . 1 . ]"
1 19 PHE 1.201 0.169 5 0 "[ . 1 . ]"
1 20 LEU 0.456 0.055 6 0 "[ . 1 . ]"
1 21 LEU 5.296 0.869 14 2 "[ -. 1 +. ]"
1 22 ASP 1.277 0.143 14 0 "[ . 1 . ]"
1 23 PHE 0.226 0.058 4 0 "[ . 1 . ]"
1 24 CYS 3.231 0.869 14 2 "[ -. 1 +. ]"
1 25 THR 1.669 0.330 14 0 "[ . 1 . ]"
1 26 GLY 0.740 0.134 10 0 "[ . 1 . ]"
1 27 GLU 8.616 0.613 16 2 "[ - . 1 .+ ]"
1 28 ASP 3.237 0.573 3 1 "[ + . 1 . ]"
1 29 SER 0.424 0.072 2 0 "[ . 1 . ]"
1 30 VAL 0.964 0.154 12 0 "[ . 1 . ]"
1 31 ASP 0.594 0.154 12 0 "[ . 1 . ]"
1 32 GLY 0.093 0.049 4 0 "[ . 1 . ]"
1 33 LYS 0.484 0.112 14 0 "[ . 1 . ]"
1 34 LYS 2.459 0.312 10 0 "[ . 1 . ]"
1 35 ARG 0.495 0.154 15 0 "[ . 1 . ]"
1 36 GLN 0.029 0.029 16 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 TRP HA 1 2 TRP HD1 2.930 . 4.003 3.806 3.170 4.174 0.171 11 0 "[ . 1 . ]" 1
2 1 2 TRP HA 1 2 TRP HE3 3.062 . 4.234 3.574 3.024 4.322 0.088 7 0 "[ . 1 . ]" 1
3 1 2 TRP HA 1 3 SER H 2.568 . 3.392 2.616 2.114 3.522 0.130 14 0 "[ . 1 . ]" 1
4 1 2 TRP QB 1 2 TRP HD1 2.653 . 3.533 2.602 2.546 2.671 . 0 0 "[ . 1 . ]" 1
5 1 2 TRP QB 1 2 TRP HE3 2.861 . 3.884 2.568 2.480 2.690 . 0 0 "[ . 1 . ]" 1
6 1 2 TRP QB 1 3 SER H 3.122 . 4.341 3.193 2.135 3.987 . 0 0 "[ . 1 . ]" 1
7 1 3 SER H 1 3 SER HA 2.777 . 3.741 2.746 2.255 2.943 . 0 0 "[ . 1 . ]" 1
8 1 3 SER H 1 3 SER HB2 3.019 . 4.159 3.096 2.492 4.014 . 0 0 "[ . 1 . ]" 1
9 1 3 SER H 1 3 SER HB3 3.178 . 4.441 3.372 2.510 4.041 . 0 0 "[ . 1 . ]" 1
10 1 3 SER H 1 4 GLY H 3.144 . 4.379 3.462 1.940 4.443 0.064 5 0 "[ . 1 . ]" 1
11 1 3 SER HA 1 3 SER HB2 2.840 . 3.848 2.759 2.465 3.031 . 0 0 "[ . 1 . ]" 1
12 1 3 SER HA 1 3 SER HB3 2.749 . 3.693 2.599 2.351 3.032 . 0 0 "[ . 1 . ]" 1
13 1 3 SER HA 1 4 GLY H 2.658 . 3.541 2.493 2.109 3.560 0.019 14 0 "[ . 1 . ]" 1
14 1 3 SER HB3 1 4 GLY H 3.436 . 4.912 4.077 2.468 4.556 . 0 0 "[ . 1 . ]" 1
15 1 4 GLY H 1 4 GLY HA2 2.479 . 3.247 2.782 2.360 2.952 . 0 0 "[ . 1 . ]" 1
16 1 4 GLY H 1 4 GLY HA3 2.634 . 3.501 2.629 2.317 2.951 . 0 0 "[ . 1 . ]" 1
17 1 4 GLY H 1 5 THR H 2.762 . 3.716 2.818 1.906 3.772 0.056 9 0 "[ . 1 . ]" 1
18 1 4 GLY HA2 1 5 THR H 2.668 . 3.558 2.779 2.141 3.571 0.013 11 0 "[ . 1 . ]" 1
19 1 4 GLY HA2 1 7 LYS QB 3.239 . 4.551 2.970 2.034 4.721 0.170 3 0 "[ . 1 . ]" 1
20 1 4 GLY HA3 1 5 THR H 2.750 . 3.696 3.354 2.554 3.566 . 0 0 "[ . 1 . ]" 1
21 1 4 GLY HA3 1 7 LYS QB 3.425 . 4.891 3.362 2.089 4.941 0.050 15 0 "[ . 1 . ]" 1
22 1 5 THR H 1 5 THR HA 2.379 . 3.087 2.831 2.737 2.935 . 0 0 "[ . 1 . ]" 1
23 1 5 THR H 1 5 THR HB 2.509 . 6.000 3.516 3.028 3.648 . 0 0 "[ . 1 . ]" 1
24 1 5 THR H 1 5 THR MG 2.551 . 3.364 2.663 2.299 3.516 0.152 8 0 "[ . 1 . ]" 1
25 1 5 THR H 1 6 LYS H 2.604 . 3.451 2.754 2.413 3.103 . 0 0 "[ . 1 . ]" 1
26 1 5 THR HA 1 5 THR HB 2.492 . 3.268 2.613 2.510 2.964 . 0 0 "[ . 1 . ]" 1
27 1 5 THR HA 1 5 THR MG 2.420 . 3.152 2.241 2.150 2.303 . 0 0 "[ . 1 . ]" 1
28 1 5 THR HB 1 5 THR MG 2.816 . 3.807 2.135 2.131 2.137 . 0 0 "[ . 1 . ]" 1
29 1 5 THR HB 1 6 LYS H 2.446 . 3.194 3.023 2.358 3.287 0.093 3 0 "[ . 1 . ]" 1
30 1 5 THR MG 1 6 LYS H 2.915 . 3.977 3.890 3.685 4.008 0.031 14 0 "[ . 1 . ]" 1
31 1 6 LYS H 1 6 LYS HB2 2.343 . 3.029 2.501 2.419 2.676 . 0 0 "[ . 1 . ]" 1
32 1 6 LYS H 1 6 LYS HB3 2.565 . 6.000 3.648 3.588 3.774 . 0 0 "[ . 1 . ]" 1
33 1 6 LYS H 1 6 LYS QD 3.386 . 4.819 4.092 3.706 4.516 . 0 0 "[ . 1 . ]" 1
34 1 6 LYS H 1 6 LYS QG 2.072 . 2.609 2.456 2.222 2.677 0.068 1 0 "[ . 1 . ]" 1
35 1 6 LYS H 1 7 LYS H 2.321 . 2.995 2.500 1.865 3.021 0.026 11 0 "[ . 1 . ]" 1
36 1 6 LYS HA 1 6 LYS HB2 2.530 . 3.330 3.021 3.014 3.025 . 0 0 "[ . 1 . ]" 1
37 1 6 LYS HA 1 6 LYS QD 3.300 . 4.662 3.956 2.063 4.281 . 0 0 "[ . 1 . ]" 1
38 1 6 LYS HA 1 6 LYS QG 2.138 . 2.710 2.460 2.381 2.819 0.109 1 0 "[ . 1 . ]" 1
39 1 6 LYS HA 1 7 LYS H 2.122 . 6.000 3.263 2.803 3.528 . 0 0 "[ . 1 . ]" 1
40 1 6 LYS HA 1 9 ALA H 1.991 . 6.000 3.491 2.773 4.941 . 0 0 "[ . 1 . ]" 1
41 1 7 LYS H 1 7 LYS HA 2.334 . 3.015 2.841 2.782 2.950 . 0 0 "[ . 1 . ]" 1
42 1 7 LYS H 1 7 LYS QB 2.284 . 2.936 2.484 2.309 2.635 . 0 0 "[ . 1 . ]" 1
43 1 7 LYS H 1 7 LYS HG2 2.684 . 3.585 2.879 1.959 3.490 . 0 0 "[ . 1 . ]" 1
44 1 7 LYS HA 1 7 LYS QB 2.568 . 3.392 2.328 2.171 2.421 . 0 0 "[ . 1 . ]" 1
45 1 7 LYS HA 1 7 LYS HG2 3.240 . 4.552 3.060 2.381 4.257 . 0 0 "[ . 1 . ]" 1
46 1 7 LYS HA 1 7 LYS HG3 3.579 . 5.180 3.530 3.074 3.793 . 0 0 "[ . 1 . ]" 1
47 1 7 LYS HA 1 8 ARG H 2.559 . 6.000 3.431 2.930 3.563 . 0 0 "[ . 1 . ]" 1
48 1 7 LYS HA 1 10 GLN H 2.466 . 6.000 3.417 2.875 4.073 . 0 0 "[ . 1 . ]" 1
49 1 7 LYS HA 1 10 GLN QB 2.937 . 4.015 2.998 1.891 4.049 0.034 6 0 "[ . 1 . ]" 1
50 1 8 ARG H 1 8 ARG HA 2.277 . 2.925 2.858 2.813 2.940 0.015 10 0 "[ . 1 . ]" 1
51 1 8 ARG H 1 8 ARG HB2 2.667 . 3.556 2.449 2.353 2.645 . 0 0 "[ . 1 . ]" 1
52 1 8 ARG H 1 8 ARG HB3 2.252 . 2.886 2.891 2.474 3.617 0.731 15 5 "[ *** - + ]" 1
53 1 8 ARG H 1 8 ARG QD 3.268 . 4.603 3.948 2.045 4.637 0.034 16 0 "[ . 1 . ]" 1
54 1 8 ARG H 1 8 ARG QG 3.453 . 4.943 3.732 2.284 4.066 . 0 0 "[ . 1 . ]" 1
55 1 8 ARG H 1 9 ALA H 2.374 . 3.079 2.490 2.010 2.684 . 0 0 "[ . 1 . ]" 1
56 1 8 ARG HA 1 8 ARG HB2 2.754 . 3.702 2.668 2.408 3.024 . 0 0 "[ . 1 . ]" 1
57 1 8 ARG HA 1 8 ARG HB3 2.386 . 3.098 2.881 2.482 3.029 . 0 0 "[ . 1 . ]" 1
58 1 8 ARG HA 1 8 ARG QD 2.710 . 3.628 2.729 1.943 3.826 0.198 13 0 "[ . 1 . ]" 1
59 1 8 ARG HA 1 8 ARG HG3 2.653 . 3.533 3.237 2.371 3.733 0.200 5 0 "[ . 1 . ]" 1
60 1 8 ARG HA 1 11 ARG H 3.062 . 4.234 3.554 3.381 3.790 . 0 0 "[ . 1 . ]" 1
61 1 8 ARG HA 1 11 ARG QB 2.532 . 3.333 3.272 2.771 3.440 0.107 12 0 "[ . 1 . ]" 1
62 1 8 ARG HB2 1 8 ARG HE 3.589 . 5.199 3.770 1.877 4.628 0.102 2 0 "[ . 1 . ]" 1
63 1 8 ARG HB3 1 9 ALA H 2.609 . 3.460 2.947 2.221 3.972 0.512 6 1 "[ .+ 1 . ]" 1
64 1 8 ARG QD 1 9 ALA H 3.306 . 4.672 4.206 3.308 4.731 0.059 5 0 "[ . 1 . ]" 1
65 1 8 ARG HE 1 8 ARG HG2 3.376 . 4.800 2.947 2.415 3.652 . 0 0 "[ . 1 . ]" 1
66 1 8 ARG HE 1 8 ARG HG3 3.290 . 4.643 2.749 2.346 3.629 . 0 0 "[ . 1 . ]" 1
67 1 9 ALA H 1 9 ALA MB 2.009 . 2.513 2.246 2.221 2.275 . 0 0 "[ . 1 . ]" 1
68 1 9 ALA HA 1 9 ALA MB 2.466 . 3.226 2.128 2.125 2.132 . 0 0 "[ . 1 . ]" 1
69 1 9 ALA HA 1 12 ILE H 2.743 . 3.684 3.460 3.149 3.686 0.002 3 0 "[ . 1 . ]" 1
70 1 9 ALA HA 1 12 ILE HB 2.619 . 3.477 3.125 2.340 3.513 0.036 3 0 "[ . 1 . ]" 1
71 1 9 ALA MB 1 10 GLN HA 3.268 . 4.603 3.823 3.746 3.921 . 0 0 "[ . 1 . ]" 1
72 1 9 ALA MB 1 11 ARG H 3.177 . 4.439 4.415 4.311 4.487 0.048 16 0 "[ . 1 . ]" 1
73 1 9 ALA MB 1 12 ILE H 3.260 . 4.588 4.543 4.364 4.643 0.055 13 0 "[ . 1 . ]" 1
74 1 9 ALA MB 1 12 ILE HB 3.207 . 4.493 4.150 3.764 4.467 . 0 0 "[ . 1 . ]" 1
75 1 10 GLN H 1 10 GLN HA 2.367 . 3.067 2.831 2.800 2.866 . 0 0 "[ . 1 . ]" 1
76 1 10 GLN H 1 10 GLN QB 2.236 . 2.861 2.444 2.304 2.615 . 0 0 "[ . 1 . ]" 1
77 1 10 GLN H 1 10 GLN HG2 2.870 . 3.900 2.641 2.126 3.567 . 0 0 "[ . 1 . ]" 1
78 1 10 GLN H 1 10 GLN HG3 2.580 . 3.412 3.214 1.963 3.854 0.442 8 0 "[ . 1 . ]" 1
79 1 10 GLN H 1 11 ARG H 2.382 . 3.091 2.600 2.498 2.725 . 0 0 "[ . 1 . ]" 1
80 1 10 GLN HA 1 10 GLN QB 2.412 . 3.139 2.312 2.167 2.434 . 0 0 "[ . 1 . ]" 1
81 1 10 GLN HA 1 10 GLN HG2 3.140 . 4.372 3.307 2.470 4.237 . 0 0 "[ . 1 . ]" 1
82 1 10 GLN HA 1 10 GLN HG3 3.097 . 4.296 3.624 2.969 3.785 . 0 0 "[ . 1 . ]" 1
83 1 10 GLN HA 1 11 ARG H 2.661 . 3.546 3.486 3.423 3.541 . 0 0 "[ . 1 . ]" 1
84 1 10 GLN HA 1 13 LEU H 3.057 . 4.225 3.288 2.879 4.101 . 0 0 "[ . 1 . ]" 1
85 1 10 GLN HA 1 13 LEU QB 2.593 . 3.434 2.688 2.124 3.444 0.010 9 0 "[ . 1 . ]" 1
86 1 10 GLN QB 1 11 ARG H 2.633 . 3.499 3.125 2.715 3.587 0.088 14 0 "[ . 1 . ]" 1
87 1 10 GLN HE21 1 10 GLN HG2 3.425 . 4.892 2.874 2.208 3.500 . 0 0 "[ . 1 . ]" 1
88 1 10 GLN HE21 1 10 GLN HG3 3.350 . 4.752 2.623 2.208 3.477 . 0 0 "[ . 1 . ]" 1
89 1 11 ARG H 1 11 ARG HA 2.337 . 3.020 2.857 2.825 2.910 . 0 0 "[ . 1 . ]" 1
90 1 11 ARG H 1 11 ARG QB 2.076 . 2.615 2.329 2.060 2.482 . 0 0 "[ . 1 . ]" 1
91 1 11 ARG H 1 11 ARG QD 3.238 . 4.549 4.101 3.683 4.587 0.038 11 0 "[ . 1 . ]" 1
92 1 11 ARG H 1 11 ARG HG2 2.811 . 3.799 2.857 2.337 3.957 0.158 2 0 "[ . 1 . ]" 1
93 1 11 ARG HA 1 11 ARG QB 2.391 . 3.105 2.180 2.159 2.213 . 0 0 "[ . 1 . ]" 1
94 1 11 ARG HA 1 11 ARG HG2 2.904 . 3.958 3.769 3.565 3.875 . 0 0 "[ . 1 . ]" 1
95 1 11 ARG HA 1 11 ARG HG3 2.602 . 6.000 3.486 2.854 3.721 . 0 0 "[ . 1 . ]" 1
96 1 11 ARG HA 1 14 ILE H 2.983 . 4.095 3.329 3.065 3.644 . 0 0 "[ . 1 . ]" 1
97 1 11 ARG HA 1 14 ILE HB 2.415 . 6.000 3.489 2.792 3.965 . 0 0 "[ . 1 . ]" 1
98 1 11 ARG QB 1 11 ARG HD2 2.885 . 3.926 2.373 2.152 2.850 . 0 0 "[ . 1 . ]" 1
99 1 11 ARG QB 1 11 ARG HE 3.503 . 5.036 2.587 1.931 3.949 0.039 17 0 "[ . 1 . ]" 1
100 1 11 ARG HE 1 11 ARG HG3 3.253 . 4.575 2.794 2.418 3.693 . 0 0 "[ . 1 . ]" 1
101 1 11 ARG HG3 1 12 ILE HA 2.885 . 3.926 3.490 3.050 4.027 0.101 2 0 "[ . 1 . ]" 1
102 1 12 ILE H 1 12 ILE HA 2.458 . 3.213 2.837 2.806 2.883 . 0 0 "[ . 1 . ]" 1
103 1 12 ILE H 1 12 ILE HB 2.155 . 2.736 2.528 2.453 2.588 . 0 0 "[ . 1 . ]" 1
104 1 12 ILE H 1 12 ILE MD 2.878 . 3.913 3.456 3.145 3.678 . 0 0 "[ . 1 . ]" 1
105 1 12 ILE H 1 12 ILE HG12 2.464 . 3.223 2.973 2.157 3.528 0.305 4 0 "[ . 1 . ]" 1
106 1 12 ILE H 1 12 ILE HG13 2.813 . 3.802 2.668 1.999 3.809 0.007 12 0 "[ . 1 . ]" 1
107 1 12 ILE H 1 12 ILE MG 2.712 . 6.000 3.772 3.762 3.785 . 0 0 "[ . 1 . ]" 1
108 1 12 ILE H 1 13 LEU H 2.568 . 3.392 2.524 2.361 2.629 . 0 0 "[ . 1 . ]" 1
109 1 12 ILE HA 1 12 ILE HB 2.597 . 3.440 3.027 3.022 3.030 . 0 0 "[ . 1 . ]" 1
110 1 12 ILE HA 1 12 ILE MD 2.985 . 4.099 3.194 1.957 3.862 . 0 0 "[ . 1 . ]" 1
111 1 12 ILE HA 1 12 ILE HG12 2.734 . 3.669 2.735 2.501 3.138 . 0 0 "[ . 1 . ]" 1
112 1 12 ILE HA 1 12 ILE HG13 2.788 . 3.760 3.272 2.983 3.745 . 0 0 "[ . 1 . ]" 1
113 1 12 ILE HA 1 12 ILE MG 2.430 . 3.168 2.413 2.371 2.462 . 0 0 "[ . 1 . ]" 1
114 1 12 ILE HA 1 14 ILE HG13 3.019 . 6.000 5.793 5.072 6.713 0.713 10 2 "[ . + .- ]" 1
115 1 12 ILE HA 1 15 PHE H 2.802 . 3.783 3.244 3.052 3.424 . 0 0 "[ . 1 . ]" 1
116 1 12 ILE HA 1 15 PHE HB2 2.800 . 3.780 3.011 2.621 3.637 . 0 0 "[ . 1 . ]" 1
117 1 12 ILE HA 1 15 PHE HB3 2.822 . 6.000 4.599 4.127 5.146 . 0 0 "[ . 1 . ]" 1
118 1 12 ILE HA 1 15 PHE QE 2.836 . 3.841 3.623 2.837 3.886 0.045 6 0 "[ . 1 . ]" 1
119 1 12 ILE HA 1 16 LEU H 3.254 . 4.578 4.174 3.906 4.615 0.037 4 0 "[ . 1 . ]" 1
120 1 12 ILE HB 1 12 ILE MD 2.870 . 3.899 2.709 2.396 3.240 . 0 0 "[ . 1 . ]" 1
121 1 12 ILE HB 1 13 LEU H 2.596 . 3.439 2.738 2.522 2.931 . 0 0 "[ . 1 . ]" 1
122 1 12 ILE HB 1 14 ILE H 3.722 . 5.454 5.069 4.890 5.235 . 0 0 "[ . 1 . ]" 1
123 1 12 ILE MD 1 12 ILE HG12 2.358 . 3.053 2.117 2.115 2.119 . 0 0 "[ . 1 . ]" 1
124 1 12 ILE MD 1 13 LEU H 3.447 . 4.932 4.641 4.546 4.801 . 0 0 "[ . 1 . ]" 1
125 1 12 ILE HG12 1 12 ILE MG 3.080 . 4.266 2.669 2.353 3.205 . 0 0 "[ . 1 . ]" 1
126 1 12 ILE HG13 1 13 LEU H 3.807 . 5.619 4.483 4.083 5.168 . 0 0 "[ . 1 . ]" 1
127 1 12 ILE MG 1 13 LEU H 2.762 . 3.716 3.564 3.387 3.688 . 0 0 "[ . 1 . ]" 1
128 1 13 LEU H 1 13 LEU HA 2.123 . 2.686 2.771 2.750 2.791 0.105 10 0 "[ . 1 . ]" 1
129 1 13 LEU H 1 13 LEU QD 2.975 . 4.081 3.344 2.180 3.733 . 0 0 "[ . 1 . ]" 1
130 1 13 LEU HA 1 13 LEU QB 2.360 . 3.056 2.372 2.326 2.475 . 0 0 "[ . 1 . ]" 1
131 1 13 LEU HA 1 13 LEU QD 2.479 . 3.247 2.244 2.029 2.962 . 0 0 "[ . 1 . ]" 1
132 1 13 LEU HA 1 16 LEU H 3.026 . 4.171 3.369 3.236 3.483 . 0 0 "[ . 1 . ]" 1
133 1 13 LEU HA 1 16 LEU QB 2.428 . 3.165 2.971 2.371 3.300 0.135 8 0 "[ . 1 . ]" 1
134 1 13 LEU QB 1 13 LEU MD1 2.448 . 3.197 2.078 2.045 2.095 . 0 0 "[ . 1 . ]" 1
135 1 13 LEU QB 1 14 ILE H 2.675 . 3.570 2.652 2.497 2.899 . 0 0 "[ . 1 . ]" 1
136 1 14 ILE H 1 14 ILE HA 2.360 . 3.056 2.802 2.780 2.824 . 0 0 "[ . 1 . ]" 1
137 1 14 ILE H 1 14 ILE HB 2.276 . 2.924 2.589 2.532 2.645 . 0 0 "[ . 1 . ]" 1
138 1 14 ILE H 1 14 ILE MD 3.038 . 4.192 3.364 2.893 3.579 . 0 0 "[ . 1 . ]" 1
139 1 14 ILE H 1 14 ILE HG12 2.566 . 3.389 2.808 1.913 3.350 . 0 0 "[ . 1 . ]" 1
140 1 14 ILE H 1 14 ILE HG13 2.516 . 3.307 2.525 1.947 3.505 0.198 10 0 "[ . 1 . ]" 1
141 1 14 ILE H 1 14 ILE MG 2.637 . 6.000 3.764 3.748 3.777 . 0 0 "[ . 1 . ]" 1
142 1 14 ILE H 1 15 PHE H 2.584 . 3.419 2.712 2.611 2.794 . 0 0 "[ . 1 . ]" 1
143 1 14 ILE H 1 16 LEU H 3.285 . 4.634 4.119 4.025 4.255 . 0 0 "[ . 1 . ]" 1
144 1 14 ILE HA 1 14 ILE HB 2.605 . 3.453 3.026 3.022 3.030 . 0 0 "[ . 1 . ]" 1
145 1 14 ILE HA 1 14 ILE MD 2.863 . 3.888 3.217 2.046 3.879 . 0 0 "[ . 1 . ]" 1
146 1 14 ILE HA 1 14 ILE HG12 2.741 . 3.680 2.750 2.515 3.161 . 0 0 "[ . 1 . ]" 1
147 1 14 ILE HA 1 14 ILE HG13 2.839 . 3.847 3.293 3.006 3.746 . 0 0 "[ . 1 . ]" 1
148 1 14 ILE HA 1 14 ILE MG 2.351 . 3.042 2.379 2.352 2.431 . 0 0 "[ . 1 . ]" 1
149 1 14 ILE HA 1 15 PHE H 2.954 . 4.045 3.539 3.518 3.551 . 0 0 "[ . 1 . ]" 1
150 1 14 ILE HA 1 16 LEU H 3.761 . 5.530 4.572 4.468 4.718 . 0 0 "[ . 1 . ]" 1
151 1 14 ILE HA 1 17 LEU H 2.842 . 3.852 3.587 3.241 3.786 . 0 0 "[ . 1 . ]" 1
152 1 14 ILE HA 1 17 LEU HB2 2.809 . 3.795 3.340 2.488 3.755 . 0 0 "[ . 1 . ]" 1
153 1 14 ILE HA 1 17 LEU HB3 2.737 . 3.673 2.817 2.446 3.198 . 0 0 "[ . 1 . ]" 1
154 1 14 ILE HA 1 18 GLU H 3.123 . 4.342 4.081 3.889 4.345 0.003 11 0 "[ . 1 . ]" 1
155 1 14 ILE HB 1 14 ILE MG 2.339 . 3.023 2.129 2.126 2.132 . 0 0 "[ . 1 . ]" 1
156 1 14 ILE HB 1 15 PHE H 2.517 . 3.309 2.462 2.382 2.639 . 0 0 "[ . 1 . ]" 1
157 1 14 ILE HB 1 15 PHE QE 2.840 . 3.848 3.887 3.863 3.922 0.074 9 0 "[ . 1 . ]" 1
158 1 14 ILE MD 1 14 ILE HG12 2.393 . 3.109 2.117 2.115 2.119 . 0 0 "[ . 1 . ]" 1
159 1 14 ILE MD 1 14 ILE HG13 2.842 . 3.851 2.119 2.117 2.121 . 0 0 "[ . 1 . ]" 1
160 1 14 ILE HG12 1 14 ILE MG 2.692 . 3.598 2.671 2.359 3.207 . 0 0 "[ . 1 . ]" 1
161 1 14 ILE HG13 1 14 ILE MG 2.671 . 3.563 2.910 2.342 3.207 . 0 0 "[ . 1 . ]" 1
162 1 14 ILE HG13 1 15 PHE H 3.117 . 4.331 4.325 4.000 4.901 0.570 10 1 "[ . + . ]" 1
163 1 14 ILE HG13 1 15 PHE QE 3.237 . 6.000 5.512 5.151 5.912 . 0 0 "[ . 1 . ]" 1
164 1 14 ILE MG 1 15 PHE H 2.770 . 3.729 3.404 3.280 3.534 . 0 0 "[ . 1 . ]" 1
165 1 15 PHE H 1 15 PHE HA 2.367 . 3.067 2.829 2.806 2.859 . 0 0 "[ . 1 . ]" 1
166 1 15 PHE H 1 15 PHE HB2 2.349 . 3.039 2.500 2.395 2.662 . 0 0 "[ . 1 . ]" 1
167 1 15 PHE H 1 15 PHE HB3 2.403 . 6.000 3.588 3.568 3.605 . 0 0 "[ . 1 . ]" 1
168 1 15 PHE H 1 15 PHE QE 3.255 . 4.580 4.248 4.055 4.452 . 0 0 "[ . 1 . ]" 1
169 1 15 PHE H 1 16 LEU H 2.469 . 3.231 2.622 2.513 2.735 . 0 0 "[ . 1 . ]" 1
170 1 15 PHE HA 1 15 PHE HB2 2.546 . 3.356 3.024 3.019 3.032 . 0 0 "[ . 1 . ]" 1
171 1 15 PHE HA 1 15 PHE HB3 2.567 . 3.391 2.471 2.399 2.524 . 0 0 "[ . 1 . ]" 1
172 1 15 PHE HA 1 15 PHE QE 2.405 . 6.000 4.524 4.359 4.703 . 0 0 "[ . 1 . ]" 1
173 1 15 PHE HA 1 16 LEU H 3.013 . 4.148 3.535 3.518 3.553 . 0 0 "[ . 1 . ]" 1
174 1 15 PHE HA 1 17 LEU H 3.697 . 5.406 4.355 4.136 4.671 . 0 0 "[ . 1 . ]" 1
175 1 15 PHE HA 1 18 GLU H 2.938 . 4.017 3.474 3.144 3.765 . 0 0 "[ . 1 . ]" 1
176 1 15 PHE HA 1 18 GLU HB2 3.189 . 4.460 3.004 2.504 4.683 0.223 16 0 "[ . 1 . ]" 1
177 1 15 PHE HA 1 18 GLU HB3 3.249 . 4.568 4.303 3.624 4.642 0.074 8 0 "[ . 1 . ]" 1
178 1 15 PHE HA 1 19 PHE H 3.266 . 4.600 4.173 3.983 4.609 0.009 9 0 "[ . 1 . ]" 1
179 1 15 PHE HB2 1 16 LEU H 2.765 . 3.721 2.591 2.432 2.711 . 0 0 "[ . 1 . ]" 1
180 1 15 PHE HB3 1 16 LEU H 2.697 . 3.606 3.651 3.565 3.707 0.101 5 0 "[ . 1 . ]" 1
181 1 16 LEU H 1 16 LEU HA 2.444 . 3.191 2.826 2.794 2.846 . 0 0 "[ . 1 . ]" 1
182 1 16 LEU H 1 16 LEU QB 2.273 . 2.919 2.388 2.228 2.600 . 0 0 "[ . 1 . ]" 1
183 1 16 LEU H 1 16 LEU QD 2.895 . 3.943 3.069 2.736 3.279 . 0 0 "[ . 1 . ]" 1
184 1 16 LEU H 1 16 LEU HG 2.638 . 3.508 2.517 2.012 2.891 . 0 0 "[ . 1 . ]" 1
185 1 16 LEU H 1 17 LEU H 3.569 . 5.162 2.604 2.513 2.799 . 0 0 "[ . 1 . ]" 1
186 1 16 LEU HA 1 16 LEU QB 2.345 . 3.032 2.221 2.145 2.335 . 0 0 "[ . 1 . ]" 1
187 1 16 LEU HA 1 16 LEU QD 2.531 . 3.147 2.745 2.079 3.210 0.063 7 0 "[ . 1 . ]" 1
188 1 16 LEU HA 1 16 LEU HG 2.555 . 6.000 3.565 3.225 3.785 . 0 0 "[ . 1 . ]" 1
189 1 16 LEU HA 1 19 PHE H 2.723 . 3.650 3.368 3.089 3.675 0.025 16 0 "[ . 1 . ]" 1
190 1 16 LEU HA 1 19 PHE HB2 2.799 . 3.779 3.210 2.635 3.774 . 0 0 "[ . 1 . ]" 1
191 1 16 LEU HA 1 19 PHE HB3 2.522 . 3.317 2.644 2.178 2.939 . 0 0 "[ . 1 . ]" 1
192 1 16 LEU QB 1 16 LEU HG 2.162 . 2.746 2.401 2.332 2.453 . 0 0 "[ . 1 . ]" 1
193 1 16 LEU HG 1 17 LEU H 2.884 . 3.924 3.017 2.199 4.021 0.097 3 0 "[ . 1 . ]" 1
194 1 17 LEU H 1 17 LEU HA 2.353 . 3.045 2.807 2.768 2.846 . 0 0 "[ . 1 . ]" 1
195 1 17 LEU H 1 17 LEU HB2 2.442 . 3.188 2.424 2.194 2.601 . 0 0 "[ . 1 . ]" 1
196 1 17 LEU H 1 17 LEU HB3 2.444 . 3.191 2.568 2.383 2.848 . 0 0 "[ . 1 . ]" 1
197 1 17 LEU H 1 17 LEU QD 2.742 . 4.148 3.719 3.680 3.759 . 0 0 "[ . 1 . ]" 1
198 1 17 LEU H 1 17 LEU HG 2.618 . 6.000 4.369 4.216 4.477 . 0 0 "[ . 1 . ]" 1
199 1 17 LEU H 1 18 GLU H 2.551 . 3.365 2.749 2.558 2.934 . 0 0 "[ . 1 . ]" 1
200 1 17 LEU HA 1 17 LEU QD 2.686 . 2.831 2.369 2.053 2.811 . 0 0 "[ . 1 . ]" 1
201 1 17 LEU HA 1 17 LEU HG 2.447 . 3.195 2.896 2.416 3.238 0.043 12 0 "[ . 1 . ]" 1
202 1 17 LEU HA 1 18 GLU H 2.867 . 3.895 3.554 3.537 3.573 . 0 0 "[ . 1 . ]" 1
203 1 17 LEU HA 1 20 LEU H 2.701 . 3.613 3.405 3.049 3.668 0.055 6 0 "[ . 1 . ]" 1
204 1 17 LEU HA 1 20 LEU QB 2.410 . 3.136 2.694 2.169 3.173 0.037 11 0 "[ . 1 . ]" 1
205 1 17 LEU QB 1 17 LEU HG 2.390 . 3.104 2.381 2.343 2.421 . 0 0 "[ . 1 . ]" 1
206 1 17 LEU HB2 1 18 GLU H 2.773 . 3.734 3.677 3.546 3.791 0.057 12 0 "[ . 1 . ]" 1
207 1 17 LEU HB3 1 18 GLU H 2.863 . 3.888 2.386 2.273 2.602 . 0 0 "[ . 1 . ]" 1
208 1 17 LEU QD 1 18 GLU H 3.034 . 4.184 3.552 3.261 3.706 . 0 0 "[ . 1 . ]" 1
209 1 17 LEU QD 1 18 GLU HG2 3.673 . 5.359 4.131 3.614 5.132 . 0 0 "[ . 1 . ]" 1
210 1 18 GLU H 1 18 GLU HA 2.374 . 3.079 2.792 2.758 2.814 . 0 0 "[ . 1 . ]" 1
211 1 18 GLU H 1 18 GLU HB2 2.461 . 3.218 2.622 2.373 3.596 0.378 16 0 "[ . 1 . ]" 1
212 1 18 GLU H 1 18 GLU HB3 2.599 . 6.000 3.456 2.433 3.612 . 0 0 "[ . 1 . ]" 1
213 1 18 GLU H 1 18 GLU HG2 2.941 . 4.022 2.667 2.065 3.475 . 0 0 "[ . 1 . ]" 1
214 1 18 GLU H 1 18 GLU HG3 2.716 . 3.638 3.030 2.109 3.666 0.028 1 0 "[ . 1 . ]" 1
215 1 18 GLU HA 1 18 GLU HB2 2.780 . 3.746 2.946 2.387 3.026 . 0 0 "[ . 1 . ]" 1
216 1 18 GLU HA 1 18 GLU HB3 2.855 . 3.874 2.496 2.450 2.559 . 0 0 "[ . 1 . ]" 1
217 1 18 GLU HA 1 18 GLU HG2 3.083 . 4.271 2.873 2.385 3.817 . 0 0 "[ . 1 . ]" 1
218 1 18 GLU HA 1 19 PHE H 3.015 . 4.151 3.508 3.449 3.544 . 0 0 "[ . 1 . ]" 1
219 1 18 GLU HA 1 21 LEU H 2.989 . 4.106 3.557 3.138 3.848 . 0 0 "[ . 1 . ]" 1
220 1 18 GLU HA 1 21 LEU QB 3.157 . 4.403 3.408 2.639 4.332 . 0 0 "[ . 1 . ]" 1
221 1 18 GLU HB2 1 18 GLU HG2 2.542 . 3.350 2.748 2.429 3.010 . 0 0 "[ . 1 . ]" 1
222 1 18 GLU HB2 1 18 GLU HG3 2.352 . 3.044 2.399 2.341 2.480 . 0 0 "[ . 1 . ]" 1
223 1 18 GLU HB2 1 19 PHE H 2.831 . 3.833 2.866 2.526 4.002 0.169 5 0 "[ . 1 . ]" 1
224 1 18 GLU HB3 1 18 GLU HG2 2.789 . 3.761 2.726 2.384 3.009 . 0 0 "[ . 1 . ]" 1
225 1 18 GLU HB3 1 18 GLU HG3 2.945 . 4.029 2.745 2.423 3.008 . 0 0 "[ . 1 . ]" 1
226 1 18 GLU HB3 1 19 PHE H 2.923 . 3.991 3.718 3.462 3.944 . 0 0 "[ . 1 . ]" 1
227 1 18 GLU HG3 1 19 PHE H 3.542 . 5.110 4.423 2.419 5.088 . 0 0 "[ . 1 . ]" 1
228 1 19 PHE H 1 19 PHE HA 2.401 . 3.121 2.824 2.774 2.896 . 0 0 "[ . 1 . ]" 1
229 1 19 PHE H 1 19 PHE HB2 2.343 . 3.029 2.561 2.414 2.786 . 0 0 "[ . 1 . ]" 1
230 1 19 PHE H 1 19 PHE HB3 2.375 . 3.080 2.522 2.421 2.624 . 0 0 "[ . 1 . ]" 1
231 1 19 PHE H 1 19 PHE QD 3.061 . 4.232 4.186 4.162 4.200 . 0 0 "[ . 1 . ]" 1
232 1 19 PHE H 1 20 LEU H 2.476 . 3.242 2.672 2.374 2.821 . 0 0 "[ . 1 . ]" 1
233 1 19 PHE HA 1 19 PHE HB2 2.617 . 3.473 2.460 2.423 2.499 . 0 0 "[ . 1 . ]" 1
234 1 19 PHE HA 1 19 PHE HB3 2.783 . 3.751 3.027 3.024 3.030 . 0 0 "[ . 1 . ]" 1
235 1 19 PHE HA 1 19 PHE QD 2.360 . 3.056 2.768 2.520 3.021 . 0 0 "[ . 1 . ]" 1
236 1 19 PHE HA 1 19 PHE QE 3.657 . 5.328 4.610 4.517 4.690 . 0 0 "[ . 1 . ]" 1
237 1 19 PHE HA 1 19 PHE HZ 3.551 . 6.000 6.021 5.977 6.055 0.055 9 0 "[ . 1 . ]" 1
238 1 19 PHE HA 1 20 LEU H 3.053 . 4.218 3.552 3.527 3.575 . 0 0 "[ . 1 . ]" 1
239 1 19 PHE HA 1 22 ASP H 2.976 . 4.083 3.596 3.427 3.880 . 0 0 "[ . 1 . ]" 1
240 1 19 PHE HA 1 22 ASP HB2 3.063 . 4.236 3.884 3.208 4.379 0.143 14 0 "[ . 1 . ]" 1
241 1 19 PHE HA 1 22 ASP HB3 3.430 . 4.901 2.844 2.561 3.282 . 0 0 "[ . 1 . ]" 1
242 1 19 PHE HB2 1 19 PHE QD 2.311 . 2.979 2.450 2.347 2.550 . 0 0 "[ . 1 . ]" 1
243 1 19 PHE HB2 1 19 PHE QE 3.266 . 4.600 4.421 4.391 4.452 . 0 0 "[ . 1 . ]" 1
244 1 19 PHE HB2 1 20 LEU H 2.804 . 3.787 3.803 3.753 3.839 0.052 9 0 "[ . 1 . ]" 1
245 1 19 PHE HB3 1 19 PHE QD 2.326 . 3.002 2.338 2.283 2.429 . 0 0 "[ . 1 . ]" 1
246 1 19 PHE HB3 1 20 LEU H 2.563 . 3.384 2.460 2.364 2.530 . 0 0 "[ . 1 . ]" 1
247 1 19 PHE QD 1 20 LEU H 3.021 . 4.162 3.356 3.125 3.507 . 0 0 "[ . 1 . ]" 1
248 1 19 PHE QD 1 20 LEU QD 2.254 . 2.889 2.194 1.881 2.609 . 0 0 "[ . 1 . ]" 1
249 1 19 PHE QE 1 20 LEU QD 2.720 . 3.645 3.479 3.271 3.643 . 0 0 "[ . 1 . ]" 1
250 1 20 LEU H 1 20 LEU HA 2.492 . 3.268 2.798 2.778 2.853 . 0 0 "[ . 1 . ]" 1
251 1 20 LEU H 1 20 LEU QB 2.243 . 2.872 2.266 2.121 2.458 . 0 0 "[ . 1 . ]" 1
252 1 20 LEU H 1 20 LEU QD . . 3.496 2.543 2.158 3.078 . 0 0 "[ . 1 . ]" 1
253 1 20 LEU H 1 20 LEU HG 2.647 . 6.000 3.443 2.181 4.158 . 0 0 "[ . 1 . ]" 1
254 1 20 LEU HA 1 20 LEU QB 2.494 . 3.271 2.445 2.351 2.495 . 0 0 "[ . 1 . ]" 1
255 1 20 LEU HA 1 20 LEU QD 2.245 . 2.875 2.028 1.852 2.121 . 0 0 "[ . 1 . ]" 1
256 1 20 LEU HA 1 20 LEU HG 2.655 . 6.000 2.980 2.641 3.672 . 0 0 "[ . 1 . ]" 1
257 1 20 LEU HA 1 21 LEU H 3.233 . 4.539 3.543 3.479 3.585 . 0 0 "[ . 1 . ]" 1
258 1 20 LEU HA 1 23 PHE H 2.940 . 4.021 3.446 3.118 3.889 . 0 0 "[ . 1 . ]" 1
259 1 20 LEU HA 1 23 PHE HB2 3.145 . 4.382 3.431 2.454 4.147 . 0 0 "[ . 1 . ]" 1
260 1 20 LEU HA 1 23 PHE HB3 2.735 . 3.670 2.595 2.193 2.925 . 0 0 "[ . 1 . ]" 1
261 1 20 LEU QB 1 20 LEU QD 2.010 . 2.515 1.971 1.937 2.059 . 0 0 "[ . 1 . ]" 1
262 1 20 LEU QB 1 20 LEU HG 2.281 . 2.931 2.297 2.165 2.381 . 0 0 "[ . 1 . ]" 1
263 1 20 LEU QB 1 21 LEU H 2.697 . 3.606 2.664 2.533 2.916 . 0 0 "[ . 1 . ]" 1
264 1 20 LEU HG 1 21 LEU H 2.902 . 6.000 4.888 4.377 5.305 . 0 0 "[ . 1 . ]" 1
265 1 21 LEU H 1 21 LEU HA 2.354 . 3.047 2.837 2.817 2.875 . 0 0 "[ . 1 . ]" 1
266 1 21 LEU H 1 21 LEU QB 2.388 . 3.101 2.585 2.518 2.730 . 0 0 "[ . 1 . ]" 1
267 1 21 LEU H 1 21 LEU MD1 3.199 . 4.479 3.517 3.324 3.604 . 0 0 "[ . 1 . ]" 1
268 1 21 LEU H 1 21 LEU MD2 2.661 . 3.546 3.142 2.983 3.293 . 0 0 "[ . 1 . ]" 1
269 1 21 LEU H 1 21 LEU HG 2.642 . 3.514 2.049 1.890 2.168 . 0 0 "[ . 1 . ]" 1
270 1 21 LEU H 1 22 ASP H 2.459 . 3.215 2.589 2.440 2.692 . 0 0 "[ . 1 . ]" 1
271 1 21 LEU H 1 23 PHE H 3.550 . 5.125 4.019 3.792 4.290 . 0 0 "[ . 1 . ]" 1
272 1 21 LEU HA 1 21 LEU QB 2.562 . 3.383 2.257 2.154 2.334 . 0 0 "[ . 1 . ]" 1
273 1 21 LEU HA 1 21 LEU MD1 2.746 . 3.688 3.792 3.617 3.898 0.210 11 0 "[ . 1 . ]" 1
274 1 21 LEU HA 1 21 LEU MD2 2.173 . 6.000 2.911 2.088 4.079 . 0 0 "[ . 1 . ]" 1
275 1 21 LEU HA 1 21 LEU HG 2.683 . 3.583 3.400 3.173 3.690 0.107 16 0 "[ . 1 . ]" 1
276 1 21 LEU HA 1 22 ASP H 2.366 . 6.000 3.493 3.341 3.550 . 0 0 "[ . 1 . ]" 1
277 1 21 LEU HA 1 23 PHE H 3.694 . 5.399 4.464 4.135 4.780 . 0 0 "[ . 1 . ]" 1
278 1 21 LEU HA 1 24 CYS HB2 2.904 . 3.958 3.399 2.657 4.827 0.869 14 2 "[ -. 1 +. ]" 1
279 1 21 LEU HA 1 24 CYS HB3 3.390 . 4.827 3.584 2.451 4.879 0.052 7 0 "[ . 1 . ]" 1
280 1 21 LEU QB 1 21 LEU MD1 3.544 . 5.114 2.135 2.084 2.222 . 0 0 "[ . 1 . ]" 1
281 1 21 LEU QB 1 21 LEU MD2 2.136 . 2.706 2.214 2.068 2.321 . 0 0 "[ . 1 . ]" 1
282 1 21 LEU QB 1 21 LEU HG 2.376 . 3.082 2.395 2.345 2.464 . 0 0 "[ . 1 . ]" 1
283 1 21 LEU QB 1 22 ASP H 2.763 . 3.718 2.899 2.228 3.777 0.059 4 0 "[ . 1 . ]" 1
284 1 21 LEU HG 1 22 ASP H 2.882 . 3.920 3.474 2.405 4.059 0.139 15 0 "[ . 1 . ]" 1
285 1 22 ASP H 1 22 ASP HA 2.333 . 3.013 2.854 2.810 2.944 . 0 0 "[ . 1 . ]" 1
286 1 22 ASP H 1 22 ASP HB2 2.580 . 3.412 2.641 2.457 2.913 . 0 0 "[ . 1 . ]" 1
287 1 22 ASP H 1 22 ASP HB3 2.451 . 3.202 2.489 2.388 2.627 . 0 0 "[ . 1 . ]" 1
288 1 22 ASP H 1 23 PHE H 2.529 . 3.329 2.507 2.045 2.723 . 0 0 "[ . 1 . ]" 1
289 1 22 ASP HA 1 22 ASP HB2 2.579 . 3.411 2.448 2.402 2.514 . 0 0 "[ . 1 . ]" 1
290 1 22 ASP HA 1 22 ASP HB3 2.995 . 4.116 3.025 3.020 3.029 . 0 0 "[ . 1 . ]" 1
291 1 22 ASP HA 1 23 PHE H 2.888 . 3.931 3.514 3.476 3.545 . 0 0 "[ . 1 . ]" 1
292 1 22 ASP HA 1 25 THR H 3.345 . 4.743 3.900 3.104 4.600 . 0 0 "[ . 1 . ]" 1
293 1 22 ASP HB2 1 23 PHE H 2.896 . 3.944 3.890 3.719 3.971 0.027 13 0 "[ . 1 . ]" 1
294 1 22 ASP HB3 1 23 PHE H 2.810 . 3.797 2.621 2.414 2.797 . 0 0 "[ . 1 . ]" 1
295 1 23 PHE H 1 23 PHE HA 2.362 . 3.060 2.826 2.756 2.882 . 0 0 "[ . 1 . ]" 1
296 1 23 PHE H 1 23 PHE HB2 2.354 . 3.047 2.465 2.273 2.582 . 0 0 "[ . 1 . ]" 1
297 1 23 PHE H 1 23 PHE HB3 2.429 . 3.166 2.558 2.453 2.681 . 0 0 "[ . 1 . ]" 1
298 1 23 PHE H 1 23 PHE QD 3.035 . 4.186 4.162 4.070 4.195 0.009 2 0 "[ . 1 . ]" 1
299 1 23 PHE H 1 24 CYS H 2.682 . 3.581 2.589 2.426 2.766 . 0 0 "[ . 1 . ]" 1
300 1 23 PHE H 1 25 THR H 3.386 . 4.820 4.347 3.981 4.681 . 0 0 "[ . 1 . ]" 1
301 1 23 PHE HA 1 23 PHE HB2 2.658 . 3.541 2.496 2.431 2.540 . 0 0 "[ . 1 . ]" 1
302 1 23 PHE HA 1 23 PHE HB3 2.652 . 3.531 3.026 3.017 3.031 . 0 0 "[ . 1 . ]" 1
303 1 23 PHE HA 1 23 PHE QD 2.596 . 3.438 2.768 2.452 2.982 . 0 0 "[ . 1 . ]" 1
304 1 23 PHE HA 1 24 CYS H 2.991 . 4.109 3.498 3.408 3.549 . 0 0 "[ . 1 . ]" 1
305 1 23 PHE HB2 1 23 PHE QD 2.589 . 3.427 2.452 2.361 2.580 . 0 0 "[ . 1 . ]" 1
306 1 23 PHE HB2 1 23 PHE QE 3.250 . 4.570 4.417 4.392 4.450 . 0 0 "[ . 1 . ]" 1
307 1 23 PHE HB2 1 24 CYS H 2.906 . 3.961 3.895 3.661 4.019 0.058 4 0 "[ . 1 . ]" 1
308 1 23 PHE HB3 1 23 PHE QD 2.569 . 3.394 2.335 2.269 2.407 . 0 0 "[ . 1 . ]" 1
309 1 23 PHE HB3 1 23 PHE QE 3.435 . 4.910 4.389 4.368 4.408 . 0 0 "[ . 1 . ]" 1
310 1 23 PHE HB3 1 24 CYS H 2.614 . 3.468 2.734 2.404 3.115 . 0 0 "[ . 1 . ]" 1
311 1 24 CYS H 1 24 CYS HA 2.423 . 3.157 2.856 2.760 2.939 . 0 0 "[ . 1 . ]" 1
312 1 24 CYS H 1 24 CYS HB2 2.610 . 3.461 2.578 2.417 3.580 0.119 4 0 "[ . 1 . ]" 1
313 1 24 CYS H 1 24 CYS HB3 2.934 . 4.010 2.930 2.484 3.692 . 0 0 "[ . 1 . ]" 1
314 1 24 CYS H 1 25 THR H 2.494 . 3.272 2.809 2.388 3.174 . 0 0 "[ . 1 . ]" 1
315 1 24 CYS HA 1 24 CYS HB2 2.595 . 3.436 2.664 2.435 3.025 . 0 0 "[ . 1 . ]" 1
316 1 24 CYS HA 1 24 CYS HB3 2.783 . 3.751 2.788 2.430 3.028 . 0 0 "[ . 1 . ]" 1
317 1 24 CYS HB2 1 25 THR H 2.989 . 4.106 3.965 2.133 4.436 0.330 14 0 "[ . 1 . ]" 1
318 1 24 CYS HB3 1 25 THR H 3.154 . 4.398 3.437 2.095 4.457 0.059 7 0 "[ . 1 . ]" 1
319 1 25 THR H 1 25 THR HA 2.365 . 3.064 2.863 2.740 2.942 . 0 0 "[ . 1 . ]" 1
320 1 25 THR H 1 25 THR HB 2.760 . 3.712 3.370 2.442 3.690 . 0 0 "[ . 1 . ]" 1
321 1 25 THR H 1 25 THR MG 2.546 . 3.357 2.534 1.894 3.098 . 0 0 "[ . 1 . ]" 1
322 1 25 THR H 1 26 GLY H 2.500 . 3.281 2.544 2.031 3.162 . 0 0 "[ . 1 . ]" 1
323 1 25 THR HA 1 25 THR MG 2.641 . 3.513 2.657 2.194 3.226 . 0 0 "[ . 1 . ]" 1
324 1 25 THR HA 1 26 GLY H 2.595 . 6.000 3.502 3.413 3.585 . 0 0 "[ . 1 . ]" 1
325 1 25 THR HB 1 25 THR MG 2.773 . 3.734 2.132 2.123 2.135 . 0 0 "[ . 1 . ]" 1
326 1 25 THR HB 1 26 GLY H 2.933 . 4.009 3.575 2.300 4.105 0.096 1 0 "[ . 1 . ]" 1
327 1 25 THR MG 1 26 GLY H 3.125 . 4.346 3.250 1.770 4.188 0.134 10 0 "[ . 1 . ]" 1
328 1 26 GLY H 1 26 GLY QA 2.026 . 2.539 2.293 2.197 2.497 . 0 0 "[ . 1 . ]" 1
329 1 26 GLY QA 1 27 GLU H 2.365 . 3.064 2.361 2.093 2.861 . 0 0 "[ . 1 . ]" 1
330 1 26 GLY QA 1 28 ASP H 3.020 . 4.160 3.443 2.897 4.166 0.006 2 0 "[ . 1 . ]" 1
331 1 26 GLY QA 1 29 SER H 2.691 . 3.596 3.373 2.767 3.668 0.072 2 0 "[ . 1 . ]" 1
332 1 27 GLU H 1 27 GLU HA 2.348 . 3.037 2.865 2.780 2.952 . 0 0 "[ . 1 . ]" 1
333 1 27 GLU H 1 27 GLU HB2 2.827 . 3.826 2.868 2.254 3.652 . 0 0 "[ . 1 . ]" 1
334 1 27 GLU H 1 27 GLU HB3 2.410 . 3.136 3.326 2.623 3.749 0.613 16 1 "[ . 1 .+ ]" 1
335 1 27 GLU H 1 27 GLU HG2 2.617 . 3.473 2.774 1.884 3.772 0.299 3 0 "[ . 1 . ]" 1
336 1 27 GLU H 1 28 ASP H 2.777 . 3.741 2.476 2.082 2.860 . 0 0 "[ . 1 . ]" 1
337 1 27 GLU HA 1 27 GLU HB2 2.825 . 3.823 2.846 2.479 3.029 . 0 0 "[ . 1 . ]" 1
338 1 27 GLU HA 1 27 GLU HB3 2.790 . 3.763 2.446 2.257 2.612 . 0 0 "[ . 1 . ]" 1
339 1 27 GLU HA 1 27 GLU QG 2.800 . 3.780 2.850 2.389 3.343 . 0 0 "[ . 1 . ]" 1
340 1 27 GLU HA 1 28 ASP H 2.416 . 6.000 3.470 3.326 3.563 . 0 0 "[ . 1 . ]" 1
341 1 27 GLU HB2 1 27 GLU HG3 2.332 . 3.012 2.460 2.294 3.010 . 0 0 "[ . 1 . ]" 1
342 1 27 GLU HB2 1 28 ASP H 3.014 . 4.150 3.037 2.061 4.132 . 0 0 "[ . 1 . ]" 1
343 1 27 GLU HB3 1 27 GLU QG 2.672 . 3.564 2.336 2.161 2.434 . 0 0 "[ . 1 . ]" 1
344 1 27 GLU HB3 1 28 ASP H 3.010 . 4.143 3.793 2.917 4.263 0.120 14 0 "[ . 1 . ]" 1
345 1 27 GLU HG2 1 28 ASP H 3.285 . 4.634 4.165 2.810 5.207 0.573 3 1 "[ + . 1 . ]" 1
346 1 28 ASP H 1 28 ASP HA 2.488 . 3.262 2.903 2.821 2.948 . 0 0 "[ . 1 . ]" 1
347 1 28 ASP H 1 28 ASP HB2 2.700 . 3.611 3.164 2.403 3.644 0.033 8 0 "[ . 1 . ]" 1
348 1 28 ASP H 1 28 ASP HB3 2.549 . 3.361 2.834 2.458 3.610 0.249 5 0 "[ . 1 . ]" 1
349 1 28 ASP H 1 29 SER H 2.559 . 3.377 2.297 1.708 2.966 0.033 2 0 "[ . 1 . ]" 1
350 1 28 ASP HA 1 28 ASP HB3 2.654 . 3.534 2.838 2.440 3.031 . 0 0 "[ . 1 . ]" 1
351 1 28 ASP HA 1 29 SER H 2.519 . 6.000 3.283 2.508 3.564 . 0 0 "[ . 1 . ]" 1
352 1 28 ASP HB3 1 29 SER H 3.133 . 4.360 3.430 2.087 4.402 0.042 13 0 "[ . 1 . ]" 1
353 1 29 SER H 1 29 SER HA 2.492 . 3.268 2.697 2.248 2.946 . 0 0 "[ . 1 . ]" 1
354 1 29 SER H 1 29 SER QB 2.879 . 3.679 2.854 2.449 3.389 . 0 0 "[ . 1 . ]" 1
355 1 29 SER HA 1 29 SER QB 2.631 . 3.496 2.338 2.180 2.448 . 0 0 "[ . 1 . ]" 1
356 1 29 SER HA 1 30 VAL H 2.422 . 3.155 2.529 2.225 2.857 . 0 0 "[ . 1 . ]" 1
357 1 29 SER QB 1 30 VAL H 2.114 . 2.673 2.473 1.864 2.680 0.007 17 0 "[ . 1 . ]" 1
358 1 30 VAL H 1 30 VAL HA 2.715 . 3.636 2.737 2.253 2.954 . 0 0 "[ . 1 . ]" 1
359 1 30 VAL H 1 30 VAL HB 2.629 . 3.493 3.036 2.599 3.632 0.139 15 0 "[ . 1 . ]" 1
360 1 30 VAL H 1 30 VAL QG 2.444 . 3.191 2.508 1.837 3.123 . 0 0 "[ . 1 . ]" 1
361 1 30 VAL H 1 31 ASP H 2.554 . 3.369 3.127 2.227 3.523 0.154 12 0 "[ . 1 . ]" 1
362 1 30 VAL HA 1 30 VAL HB 2.858 . 3.879 2.750 2.396 3.032 . 0 0 "[ . 1 . ]" 1
363 1 30 VAL HA 1 30 VAL QG 2.539 . 3.345 2.217 2.128 2.351 . 0 0 "[ . 1 . ]" 1
364 1 30 VAL HA 1 31 ASP H 2.375 . 3.080 2.506 2.173 3.191 0.111 15 0 "[ . 1 . ]" 1
365 1 30 VAL HB 1 31 ASP H 2.933 . 6.000 4.431 3.814 4.617 . 0 0 "[ . 1 . ]" 1
366 1 30 VAL QG 1 31 ASP H 2.852 . 3.869 3.508 2.985 3.740 . 0 0 "[ . 1 . ]" 1
367 1 31 ASP H 1 31 ASP HA 2.286 . 2.939 2.812 2.268 2.947 0.008 9 0 "[ . 1 . ]" 1
368 1 31 ASP H 1 31 ASP QB 2.673 . 3.566 2.476 2.251 3.124 . 0 0 "[ . 1 . ]" 1
369 1 31 ASP HA 1 32 GLY H 2.937 . 4.015 2.682 2.116 3.554 . 0 0 "[ . 1 . ]" 1
370 1 31 ASP QB 1 32 GLY H 3.134 . 4.362 3.239 1.924 4.046 . 0 0 "[ . 1 . ]" 1
371 1 32 GLY H 1 32 GLY QA 2.315 . 2.985 2.286 2.201 2.498 . 0 0 "[ . 1 . ]" 1
372 1 32 GLY H 1 33 LYS H 2.741 . 3.680 2.910 1.994 3.729 0.049 4 0 "[ . 1 . ]" 1
373 1 32 GLY QA 1 33 LYS H 2.709 . 3.626 2.626 2.148 2.932 . 0 0 "[ . 1 . ]" 1
374 1 33 LYS H 1 33 LYS HA 2.670 . 3.561 2.599 2.244 2.945 . 0 0 "[ . 1 . ]" 1
375 1 33 LYS H 1 33 LYS QB 2.526 . 3.323 2.955 2.244 3.393 0.070 1 0 "[ . 1 . ]" 1
376 1 33 LYS H 1 33 LYS QG 2.722 . 3.648 2.724 2.142 3.709 0.061 13 0 "[ . 1 . ]" 1
377 1 33 LYS H 1 34 LYS H 2.420 . 3.152 2.631 1.943 3.264 0.112 14 0 "[ . 1 . ]" 1
378 1 33 LYS HA 1 33 LYS QB 3.158 . 4.405 2.356 2.176 2.468 . 0 0 "[ . 1 . ]" 1
379 1 33 LYS HA 1 33 LYS QD 3.265 . 4.597 3.339 1.917 4.467 0.016 11 0 "[ . 1 . ]" 1
380 1 33 LYS HA 1 33 LYS QG 3.415 . 4.873 2.714 2.345 3.361 . 0 0 "[ . 1 . ]" 1
381 1 33 LYS QD 1 33 LYS HE3 2.259 . 2.897 2.128 2.118 2.132 . 0 0 "[ . 1 . ]" 1
382 1 33 LYS QD 1 33 LYS HG3 2.039 . 2.559 2.128 2.119 2.134 . 0 0 "[ . 1 . ]" 1
383 1 34 LYS H 1 34 LYS HA 2.228 . 2.849 2.873 2.747 2.927 0.078 12 0 "[ . 1 . ]" 1
384 1 34 LYS H 1 34 LYS HB2 2.691 . 3.596 2.961 2.425 3.617 0.021 1 0 "[ . 1 . ]" 1
385 1 34 LYS H 1 34 LYS HB3 2.619 . 3.476 3.256 2.557 3.788 0.312 10 0 "[ . 1 . ]" 1
386 1 34 LYS H 1 34 LYS QG 2.397 . 3.115 2.299 1.794 3.141 0.026 10 0 "[ . 1 . ]" 1
387 1 34 LYS HB2 1 34 LYS QE 2.717 . 3.640 2.495 1.986 3.443 . 0 0 "[ . 1 . ]" 1
388 1 34 LYS HB3 1 34 LYS QE 2.482 . 3.252 2.453 1.964 3.100 . 0 0 "[ . 1 . ]" 1
389 1 35 ARG H 1 35 ARG HA 2.261 . 2.900 2.751 2.259 2.939 0.039 4 0 "[ . 1 . ]" 1
390 1 35 ARG H 1 35 ARG HB2 3.259 . 4.587 3.060 2.506 3.974 . 0 0 "[ . 1 . ]" 1
391 1 35 ARG H 1 35 ARG HB3 2.890 . 3.934 3.166 2.508 4.088 0.154 15 0 "[ . 1 . ]" 1
392 1 35 ARG H 1 35 ARG QG 3.343 . 4.740 3.624 2.371 4.497 . 0 0 "[ . 1 . ]" 1
393 1 35 ARG HA 1 36 GLN H 2.589 . 3.427 2.537 2.119 3.456 0.029 16 0 "[ . 1 . ]" 1
394 1 35 ARG HB2 1 35 ARG QG 2.321 . 2.994 2.347 2.166 2.466 . 0 0 "[ . 1 . ]" 1
395 1 35 ARG QD 1 35 ARG HG3 2.761 . 3.714 2.128 2.121 2.132 . 0 0 "[ . 1 . ]" 1
396 1 36 GLN H 1 36 GLN HB3 3.653 . 5.321 3.247 2.451 4.078 . 0 0 "[ . 1 . ]" 1
397 1 36 GLN HB2 1 36 GLN QG 2.066 . 2.600 2.300 2.144 2.376 . 0 0 "[ . 1 . ]" 1
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