NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
474462 |
2kkj   |
16363 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kkj
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 415
_Distance_constraint_stats_list.Viol_count 288
_Distance_constraint_stats_list.Viol_total 531.780
_Distance_constraint_stats_list.Viol_max 2.267
_Distance_constraint_stats_list.Viol_rms 0.0926
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0128
_Distance_constraint_stats_list.Viol_average_violations_only 0.1846
_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 4 SER 0.000 0.000 . 0 "[ . 1]"
1 5 ILE 0.000 0.000 . 0 "[ . 1]"
1 6 SER 1.965 1.965 7 1 "[ . + 1]"
1 7 PRO 0.196 0.154 7 0 "[ . 1]"
1 8 SER 0.040 0.040 7 0 "[ . 1]"
1 9 ALA 3.140 1.965 7 1 "[ . + 1]"
1 10 LEU 0.544 0.153 9 0 "[ . 1]"
1 11 GLN 1.454 0.166 10 0 "[ . 1]"
1 12 ASP 1.385 0.448 7 0 "[ . 1]"
1 13 LEU 3.243 0.402 8 0 "[ . 1]"
1 14 LEU 8.645 0.596 7 4 "[ *-* + 1]"
1 15 ARG 3.351 0.596 7 1 "[ . + 1]"
1 16 THR 2.282 0.333 7 0 "[ . 1]"
1 17 LEU 0.827 0.619 7 1 "[ . + 1]"
1 18 LYS 0.749 0.285 9 0 "[ . 1]"
1 19 SER 0.000 0.000 . 0 "[ . 1]"
1 20 PRO 0.613 0.168 10 0 "[ . 1]"
1 21 SER 0.000 0.000 . 0 "[ . 1]"
1 23 PRO 0.000 0.000 . 0 "[ . 1]"
1 24 GLN 0.716 0.168 10 0 "[ . 1]"
1 25 GLN 0.487 0.487 3 0 "[ . 1]"
1 26 GLN 0.491 0.491 10 0 "[ . 1]"
1 27 GLN 0.069 0.065 9 0 "[ . 1]"
1 28 GLN 0.212 0.139 8 0 "[ . 1]"
1 29 VAL 2.018 0.619 7 1 "[ . + 1]"
1 30 LEU 3.586 0.825 3 3 "[ -+ .* 1]"
1 31 ASN 0.680 0.180 3 0 "[ . 1]"
1 32 ILE 2.804 0.448 7 0 "[ . 1]"
1 33 LEU 6.272 0.825 3 3 "[ -+ .* 1]"
1 34 LYS 1.614 0.692 1 1 "[+ . 1]"
1 35 SER 0.579 0.291 3 0 "[ . 1]"
1 36 ASN 10.790 2.267 8 6 "[- **. *+ *]"
1 37 PRO 3.950 1.075 8 3 "[ *. + -]"
1 38 GLN 0.835 0.288 4 0 "[ . 1]"
1 39 LEU 10.088 2.267 8 4 "[ *-. + *]"
1 40 MET 6.189 0.505 4 1 "[ +. 1]"
1 41 ALA 6.789 1.075 8 3 "[ -. + *]"
1 42 ALA 0.646 0.201 4 0 "[ . 1]"
1 43 PHE 1.201 0.399 4 0 "[ . 1]"
1 44 ILE 0.908 0.310 10 0 "[ . 1]"
1 45 LYS 3.075 0.708 4 2 "[ +. - 1]"
1 46 GLN 1.508 0.655 8 1 "[ . + 1]"
1 48 THR 0.501 0.158 5 0 "[ . 1]"
1 49 ALA 0.000 0.000 . 0 "[ . 1]"
1 50 LYS 0.016 0.016 5 0 "[ . 1]"
1 51 TYR 0.392 0.143 2 0 "[ . 1]"
1 52 VAL 0.448 0.143 2 0 "[ . 1]"
1 53 ALA 0.078 0.057 8 0 "[ . 1]"
1 54 ASN 1.912 0.933 3 2 "[ + . - 1]"
1 55 GLN 1.912 0.933 3 2 "[ + . - 1]"
1 56 PRO 0.000 0.000 . 0 "[ . 1]"
1 57 GLY 0.068 0.068 1 0 "[ . 1]"
1 58 MET 0.068 0.068 1 0 "[ . 1]"
1 59 GLN 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 SER HA 1 5 ILE H 2.797 . 3.775 2.400 2.143 3.528 . 0 0 "[ . 1]" 1
2 1 4 SER HB2 1 5 ILE H 3.530 . 5.088 4.075 3.370 4.617 . 0 0 "[ . 1]" 1
3 1 5 ILE H 1 5 ILE HB 3.076 . 4.259 3.054 2.511 3.693 . 0 0 "[ . 1]" 1
4 1 5 ILE H 1 5 ILE HG13 3.471 . 4.977 3.263 2.031 4.440 . 0 0 "[ . 1]" 1
5 1 5 ILE HA 1 5 ILE MD 3.379 . 4.806 3.459 2.056 4.200 . 0 0 "[ . 1]" 1
6 1 5 ILE HA 1 5 ILE MG 2.780 . 3.746 2.593 2.290 3.220 . 0 0 "[ . 1]" 1
7 1 5 ILE HA 1 6 SER H 3.087 . 4.278 2.182 2.106 2.303 . 0 0 "[ . 1]" 1
8 1 5 ILE HB 1 5 ILE MD 2.571 . 3.397 2.498 2.350 3.237 . 0 0 "[ . 1]" 1
9 1 5 ILE HB 1 6 SER H 4.451 . 6.927 3.668 2.707 4.272 . 0 0 "[ . 1]" 1
10 1 5 ILE MD 1 38 GLN QG 3.508 . 5.046 4.527 3.331 4.888 . 0 0 "[ . 1]" 1
11 1 5 ILE HG12 1 6 SER H 4.272 . 6.553 4.546 2.788 5.253 . 0 0 "[ . 1]" 1
12 1 5 ILE HG13 1 5 ILE MG 2.509 . 3.296 2.973 2.316 3.210 . 0 0 "[ . 1]" 1
13 1 5 ILE MG 1 6 SER H 3.913 . 5.826 3.515 2.643 4.022 . 0 0 "[ . 1]" 1
14 1 6 SER H 1 6 SER HB2 3.929 . 5.859 2.706 2.506 3.571 . 0 0 "[ . 1]" 1
15 1 6 SER H 1 9 ALA MB 3.928 . 5.857 4.551 3.919 7.822 1.965 7 1 "[ . + 1]" 1
16 1 7 PRO HA 1 10 LEU H 3.427 . 4.895 3.301 3.126 3.639 . 0 0 "[ . 1]" 1
17 1 7 PRO HA 1 11 GLN H 3.239 . 4.550 4.202 3.674 4.704 0.154 7 0 "[ . 1]" 1
18 1 8 SER H 1 8 SER HB3 4.030 . 6.061 3.078 2.559 3.577 . 0 0 "[ . 1]" 1
19 1 8 SER HA 1 11 GLN H 3.098 . 4.297 3.476 2.732 3.801 . 0 0 "[ . 1]" 1
20 1 8 SER QB 1 9 ALA MB 3.002 . 4.129 3.879 3.649 4.169 0.040 7 0 "[ . 1]" 1
21 1 8 SER HB2 1 9 ALA H 3.823 . 5.650 3.282 2.466 4.067 . 0 0 "[ . 1]" 1
22 1 8 SER HB2 1 11 GLN H 3.550 . 6.000 5.668 5.160 5.949 . 0 0 "[ . 1]" 1
23 1 8 SER HB3 1 9 ALA H 3.669 . 5.351 3.317 2.629 4.163 . 0 0 "[ . 1]" 1
24 1 8 SER HB3 1 10 LEU H 3.193 . 6.000 5.450 5.000 5.988 . 0 0 "[ . 1]" 1
25 1 9 ALA HA 1 9 ALA MB 2.183 . 2.778 2.130 2.122 2.136 . 0 0 "[ . 1]" 1
26 1 9 ALA HA 1 10 LEU H 3.218 . 4.512 3.528 3.491 3.573 . 0 0 "[ . 1]" 1
27 1 9 ALA HA 1 11 GLN H 3.330 . 4.716 4.564 4.360 4.689 . 0 0 "[ . 1]" 1
28 1 9 ALA HA 1 12 ASP H 3.088 . 4.280 3.658 3.393 3.926 . 0 0 "[ . 1]" 1
29 1 9 ALA HA 1 13 LEU H 3.883 . 5.768 4.246 3.844 5.237 . 0 0 "[ . 1]" 1
30 1 9 ALA MB 1 10 LEU H 2.749 . 3.694 2.535 2.421 2.686 . 0 0 "[ . 1]" 1
31 1 9 ALA MB 1 11 GLN H 3.297 . 4.655 4.567 4.349 4.716 0.061 4 0 "[ . 1]" 1
32 1 9 ALA MB 1 12 ASP H 2.771 . 6.000 4.727 4.607 4.934 . 0 0 "[ . 1]" 1
33 1 9 ALA MB 1 36 ASN QB 3.356 . 4.764 3.731 2.553 5.788 1.024 7 1 "[ . + 1]" 1
34 1 10 LEU H 1 10 LEU HA 2.863 . 3.888 2.831 2.802 2.845 . 0 0 "[ . 1]" 1
35 1 10 LEU H 1 10 LEU HB2 2.666 . 3.554 2.707 2.424 3.604 0.050 8 0 "[ . 1]" 1
36 1 10 LEU H 1 10 LEU HG 2.516 . 3.308 2.253 2.100 2.453 . 0 0 "[ . 1]" 1
37 1 10 LEU H 1 11 GLN H 2.393 . 3.109 2.348 2.262 2.431 . 0 0 "[ . 1]" 1
38 1 10 LEU H 1 11 GLN QB 3.461 . 4.959 4.634 4.493 4.795 . 0 0 "[ . 1]" 1
39 1 10 LEU H 1 11 GLN HG3 4.232 . 6.471 5.079 4.105 5.981 . 0 0 "[ . 1]" 1
40 1 10 LEU HA 1 11 GLN H 2.979 . 4.088 3.530 3.476 3.556 . 0 0 "[ . 1]" 1
41 1 10 LEU HB2 1 11 GLN H 2.706 . 3.621 2.766 2.423 3.710 0.089 9 0 "[ . 1]" 1
42 1 10 LEU HB3 1 11 GLN H 2.797 . 3.775 3.649 3.490 3.928 0.153 9 0 "[ . 1]" 1
43 1 10 LEU QD 1 11 GLN H 3.039 . 4.193 3.709 2.393 4.156 . 0 0 "[ . 1]" 1
44 1 10 LEU HG 1 11 GLN H 2.745 . 6.000 3.855 2.100 4.453 . 0 0 "[ . 1]" 1
45 1 11 GLN H 1 11 GLN HA 2.664 . 3.551 2.812 2.784 2.852 . 0 0 "[ . 1]" 1
46 1 11 GLN H 1 11 GLN QB 2.266 . 2.908 2.425 2.320 2.513 . 0 0 "[ . 1]" 1
47 1 11 GLN H 1 11 GLN HG3 2.688 . 3.591 2.965 2.080 3.690 0.099 2 0 "[ . 1]" 1
48 1 11 GLN H 1 12 ASP H 2.395 . 3.112 2.670 2.466 2.795 . 0 0 "[ . 1]" 1
49 1 11 GLN H 1 12 ASP HB2 3.843 . 5.689 4.834 4.447 5.185 . 0 0 "[ . 1]" 1
50 1 11 GLN H 1 14 LEU QD 2.985 . 4.099 3.982 3.773 4.193 0.094 9 0 "[ . 1]" 1
51 1 11 GLN H 1 32 ILE MG 2.964 . 6.000 5.589 3.971 6.126 0.126 9 0 "[ . 1]" 1
52 1 11 GLN HA 1 12 ASP H 2.663 . 3.549 3.522 3.455 3.561 0.012 2 0 "[ . 1]" 1
53 1 11 GLN HA 1 14 LEU H 2.850 . 3.865 3.545 3.272 3.905 0.040 9 0 "[ . 1]" 1
54 1 11 GLN QB 1 12 ASP H 2.751 . 3.697 2.813 2.340 3.461 . 0 0 "[ . 1]" 1
55 1 11 GLN QB 1 14 LEU H 4.378 . 6.774 4.960 4.794 5.203 . 0 0 "[ . 1]" 1
56 1 11 GLN HG3 1 12 ASP H 3.532 . 5.092 3.906 1.806 5.039 0.166 10 0 "[ . 1]" 1
57 1 12 ASP H 1 12 ASP HA 2.858 . 3.879 2.834 2.801 2.854 . 0 0 "[ . 1]" 1
58 1 12 ASP H 1 12 ASP HB2 2.700 . 3.611 2.365 2.058 2.547 . 0 0 "[ . 1]" 1
59 1 12 ASP H 1 12 ASP HB3 2.916 . 3.979 2.817 2.560 3.609 . 0 0 "[ . 1]" 1
60 1 12 ASP H 1 15 ARG QB 2.615 . 6.000 5.057 4.095 5.707 . 0 0 "[ . 1]" 1
61 1 12 ASP HA 1 13 LEU H 3.834 . 5.672 3.487 3.399 3.528 . 0 0 "[ . 1]" 1
62 1 12 ASP HA 1 16 THR H 3.701 . 5.413 4.416 3.991 5.746 0.333 7 0 "[ . 1]" 1
63 1 12 ASP HB2 1 13 LEU H 3.526 . 5.080 3.632 2.642 3.949 . 0 0 "[ . 1]" 1
64 1 12 ASP HB2 1 14 LEU H 4.195 . 6.395 5.773 5.221 6.145 . 0 0 "[ . 1]" 1
65 1 12 ASP HB2 1 32 ILE MD 3.441 . 4.921 4.279 2.580 5.369 0.448 7 0 "[ . 1]" 1
66 1 12 ASP HB3 1 13 LEU H 3.655 . 5.325 2.824 2.211 3.553 . 0 0 "[ . 1]" 1
67 1 12 ASP HB3 1 32 ILE MD 3.075 . 4.257 3.089 2.232 4.581 0.324 7 0 "[ . 1]" 1
68 1 13 LEU H 1 13 LEU HB2 3.009 . 4.141 2.515 2.479 2.614 . 0 0 "[ . 1]" 1
69 1 13 LEU H 1 13 LEU HB3 2.981 . 4.092 2.588 2.338 3.616 . 0 0 "[ . 1]" 1
70 1 13 LEU H 1 14 LEU H 2.899 . 3.950 2.698 2.495 2.805 . 0 0 "[ . 1]" 1
71 1 13 LEU H 1 15 ARG H 3.396 . 4.838 4.040 3.752 4.254 . 0 0 "[ . 1]" 1
72 1 13 LEU H 1 15 ARG QG 3.396 . 6.000 5.107 4.143 5.870 . 0 0 "[ . 1]" 1
73 1 13 LEU H 1 32 ILE MG 3.030 . 4.178 3.371 2.857 4.136 . 0 0 "[ . 1]" 1
74 1 13 LEU HA 1 14 LEU H 2.936 . 4.013 3.543 3.516 3.566 . 0 0 "[ . 1]" 1
75 1 13 LEU HA 1 32 ILE MD 2.756 . 3.705 2.346 1.884 3.645 . 0 0 "[ . 1]" 1
76 1 13 LEU HB2 1 14 LEU H 2.615 . 3.470 3.723 2.817 3.872 0.402 8 0 "[ . 1]" 1
77 1 13 LEU MD2 1 16 THR H 3.522 . 5.073 4.380 3.768 4.770 . 0 0 "[ . 1]" 1
78 1 13 LEU HG 1 14 LEU H 3.015 . 4.151 3.803 3.575 4.186 0.035 7 0 "[ . 1]" 1
79 1 14 LEU H 1 14 LEU HA 2.721 . 3.646 2.815 2.789 2.874 . 0 0 "[ . 1]" 1
80 1 14 LEU H 1 14 LEU HB2 2.336 . 3.018 3.089 2.769 3.584 0.566 5 3 "[ *-+ 1]" 1
81 1 14 LEU H 1 14 LEU HB3 2.860 . 3.882 3.060 2.179 3.576 . 0 0 "[ . 1]" 1
82 1 14 LEU H 1 14 LEU QD 2.645 . 3.520 2.818 2.619 3.348 . 0 0 "[ . 1]" 1
83 1 14 LEU H 1 14 LEU HG 2.403 . 3.125 2.144 1.661 3.150 0.025 7 0 "[ . 1]" 1
84 1 14 LEU H 1 15 ARG H 2.844 . 3.855 2.592 2.327 2.730 . 0 0 "[ . 1]" 1
85 1 14 LEU H 1 15 ARG QB 2.821 . 6.000 4.458 3.754 5.013 . 0 0 "[ . 1]" 1
86 1 14 LEU HA 1 16 THR H 3.599 . 5.218 4.400 3.409 4.701 . 0 0 "[ . 1]" 1
87 1 14 LEU HA 1 17 LEU H 3.388 . 4.823 3.813 3.342 4.918 0.095 9 0 "[ . 1]" 1
88 1 14 LEU HB2 1 15 ARG H 2.818 . 3.810 2.314 1.979 2.572 . 0 0 "[ . 1]" 1
89 1 14 LEU HB2 1 15 ARG H 2.663 . 3.549 3.092 2.358 4.145 0.596 7 1 "[ . + 1]" 1
90 1 14 LEU HB2 1 16 THR H 3.423 . 6.000 5.328 4.831 6.081 0.081 4 0 "[ . 1]" 1
91 1 14 LEU HB3 1 15 ARG H 2.996 . 4.118 3.766 3.642 3.891 . 0 0 "[ . 1]" 1
92 1 14 LEU QD 1 15 ARG H 3.120 . 4.337 3.414 2.789 3.894 . 0 0 "[ . 1]" 1
93 1 14 LEU QD 1 16 THR H 3.520 . 5.069 4.516 3.865 4.886 . 0 0 "[ . 1]" 1
94 1 14 LEU HG 1 15 ARG H 2.653 . 3.533 3.068 1.985 3.749 0.216 10 0 "[ . 1]" 1
95 1 15 ARG H 1 15 ARG HA 2.533 . 3.335 2.794 2.748 2.854 . 0 0 "[ . 1]" 1
96 1 15 ARG H 1 15 ARG QB 2.325 . 3.001 2.341 2.008 2.600 . 0 0 "[ . 1]" 1
97 1 15 ARG H 1 15 ARG HD2 3.633 . 5.283 4.497 3.942 4.783 . 0 0 "[ . 1]" 1
98 1 15 ARG H 1 15 ARG QG 2.864 . 3.889 2.566 2.087 3.774 . 0 0 "[ . 1]" 1
99 1 15 ARG H 1 16 THR H 2.661 . 3.546 2.755 2.581 2.896 . 0 0 "[ . 1]" 1
100 1 15 ARG H 1 18 LYS H 3.240 . 6.000 5.255 4.666 6.285 0.285 9 0 "[ . 1]" 1
101 1 15 ARG HA 1 18 LYS H 3.663 . 5.340 4.129 3.745 4.792 . 0 0 "[ . 1]" 1
102 1 15 ARG QB 1 16 THR H 3.051 . 4.215 2.598 2.287 3.287 . 0 0 "[ . 1]" 1
103 1 15 ARG QB 1 16 THR MG 3.280 . 4.625 3.947 3.095 4.584 . 0 0 "[ . 1]" 1
104 1 15 ARG HD2 1 16 THR H 4.124 . 6.250 5.129 2.250 6.505 0.255 7 0 "[ . 1]" 1
105 1 15 ARG QG 1 16 THR H 3.413 . 4.869 3.711 2.099 4.225 . 0 0 "[ . 1]" 1
106 1 16 THR H 1 16 THR HA 2.782 . 3.750 2.833 2.758 2.856 . 0 0 "[ . 1]" 1
107 1 16 THR H 1 16 THR HB 2.927 . 3.998 2.749 2.369 3.638 . 0 0 "[ . 1]" 1
108 1 16 THR H 1 16 THR MG 3.262 . 4.592 2.199 1.865 3.658 0.067 6 0 "[ . 1]" 1
109 1 16 THR H 1 17 LEU H 2.686 . 3.588 2.585 2.486 2.808 . 0 0 "[ . 1]" 1
110 1 16 THR H 1 17 LEU QB 3.368 . 4.786 4.374 4.202 4.728 . 0 0 "[ . 1]" 1
111 1 16 THR H 1 18 LYS H 3.881 . 5.764 4.203 3.948 4.731 . 0 0 "[ . 1]" 1
112 1 16 THR H 1 29 VAL QG 4.621 . 7.290 4.272 3.232 4.762 . 0 0 "[ . 1]" 1
113 1 16 THR HA 1 16 THR MG 2.393 . 3.109 3.018 2.179 3.206 0.097 9 0 "[ . 1]" 1
114 1 16 THR HA 1 17 LEU H 3.172 . 4.429 3.514 3.471 3.559 . 0 0 "[ . 1]" 1
115 1 16 THR HA 1 19 SER H 3.746 . 5.500 3.995 3.521 4.960 . 0 0 "[ . 1]" 1
116 1 16 THR HB 1 16 THR MG 2.380 . 3.088 2.123 2.108 2.133 . 0 0 "[ . 1]" 1
117 1 16 THR HB 1 17 LEU H 3.317 . 4.693 3.867 2.736 4.102 . 0 0 "[ . 1]" 1
118 1 16 THR HB 1 29 VAL QG 3.262 . 4.592 3.838 1.777 4.523 0.155 8 0 "[ . 1]" 1
119 1 16 THR HB 1 32 ILE MD 3.273 . 4.612 3.503 2.433 4.847 0.235 7 0 "[ . 1]" 1
120 1 16 THR MG 1 17 LEU H 3.672 . 5.357 2.503 1.975 3.900 0.012 9 0 "[ . 1]" 1
121 1 16 THR MG 1 24 GLN QB 2.908 . 3.965 3.705 2.908 4.069 0.104 9 0 "[ . 1]" 1
122 1 16 THR MG 1 28 GLN QB 2.653 . 3.533 2.516 1.634 3.212 0.139 8 0 "[ . 1]" 1
123 1 16 THR MG 1 29 VAL H 3.256 . 4.581 3.515 2.845 3.776 . 0 0 "[ . 1]" 1
124 1 16 THR MG 1 29 VAL HA 3.686 . 5.384 3.060 2.750 3.847 . 0 0 "[ . 1]" 1
125 1 16 THR MG 1 29 VAL HB 2.644 . 6.000 4.446 3.972 5.103 . 0 0 "[ . 1]" 1
126 1 16 THR MG 1 29 VAL QG 2.355 . 3.049 2.152 1.847 3.053 0.004 8 0 "[ . 1]" 1
127 1 16 THR MG 1 32 ILE QG 3.254 . 4.577 3.598 2.883 4.558 . 0 0 "[ . 1]" 1
128 1 17 LEU H 1 17 LEU HA 2.999 . 4.123 2.823 2.783 2.862 . 0 0 "[ . 1]" 1
129 1 17 LEU H 1 17 LEU QB 2.667 . 3.556 2.251 2.172 2.480 . 0 0 "[ . 1]" 1
130 1 17 LEU H 1 17 LEU QD 3.050 . 4.213 3.522 3.038 3.723 . 0 0 "[ . 1]" 1
131 1 17 LEU H 1 18 LYS H 3.259 . 4.587 2.631 2.539 2.803 . 0 0 "[ . 1]" 1
132 1 17 LEU H 1 19 SER H 4.251 . 6.510 4.229 3.935 4.474 . 0 0 "[ . 1]" 1
133 1 17 LEU HA 1 18 LYS H 3.170 . 4.426 3.465 3.325 3.560 . 0 0 "[ . 1]" 1
134 1 17 LEU HA 1 29 VAL QG 3.014 . 4.150 2.743 2.148 4.252 0.102 9 0 "[ . 1]" 1
135 1 17 LEU QB 1 29 VAL QG 3.068 . 4.244 2.473 1.304 3.782 0.619 7 1 "[ . + 1]" 1
136 1 17 LEU MD2 1 18 LYS H 3.794 . 5.593 4.094 3.393 4.784 . 0 0 "[ . 1]" 1
137 1 17 LEU HG 1 29 VAL QG 2.872 . 3.903 3.173 2.479 3.743 . 0 0 "[ . 1]" 1
138 1 18 LYS H 1 18 LYS HB2 2.830 . 3.831 2.505 2.406 2.805 . 0 0 "[ . 1]" 1
139 1 18 LYS H 1 18 LYS HB3 3.205 . 4.489 3.321 2.536 3.834 . 0 0 "[ . 1]" 1
140 1 18 LYS H 1 18 LYS HD2 3.760 . 5.527 4.517 3.463 5.781 0.254 10 0 "[ . 1]" 1
141 1 18 LYS H 1 18 LYS HG2 3.181 . 4.446 3.427 2.228 4.607 0.161 10 0 "[ . 1]" 1
142 1 18 LYS H 1 18 LYS HG3 3.454 . 4.945 3.718 2.451 4.478 . 0 0 "[ . 1]" 1
143 1 18 LYS HA 1 19 SER H 3.473 . 4.980 3.315 2.837 3.514 . 0 0 "[ . 1]" 1
144 1 20 PRO HA 1 21 SER H 3.103 . 4.306 2.821 2.214 3.384 . 0 0 "[ . 1]" 1
145 1 20 PRO HA 1 24 GLN H 4.180 . 6.364 6.265 5.543 6.532 0.168 10 0 "[ . 1]" 1
146 1 20 PRO HB2 1 21 SER H 3.968 . 5.936 3.995 2.572 4.376 . 0 0 "[ . 1]" 1
147 1 20 PRO HB3 1 21 SER H 4.067 . 6.134 4.301 3.239 4.582 . 0 0 "[ . 1]" 1
148 1 23 PRO HA 1 24 GLN H 4.181 . 6.366 3.458 3.365 3.619 . 0 0 "[ . 1]" 1
149 1 23 PRO HB3 1 24 GLN H 3.991 . 5.982 4.282 3.926 4.538 . 0 0 "[ . 1]" 1
150 1 23 PRO HB3 1 25 GLN H 3.362 . 6.000 5.672 5.113 5.889 . 0 0 "[ . 1]" 1
151 1 24 GLN H 1 24 GLN QB 3.642 . 5.300 2.489 2.275 2.751 . 0 0 "[ . 1]" 1
152 1 24 GLN H 1 25 GLN H 4.121 . 6.243 2.671 2.453 3.014 . 0 0 "[ . 1]" 1
153 1 24 GLN HA 1 25 GLN H 2.975 . 4.082 3.477 3.444 3.524 . 0 0 "[ . 1]" 1
154 1 24 GLN QB 1 25 GLN H 3.048 . 4.209 3.018 2.639 3.729 . 0 0 "[ . 1]" 1
155 1 25 GLN H 1 25 GLN HA 2.854 . 3.872 2.792 2.761 2.850 . 0 0 "[ . 1]" 1
156 1 25 GLN H 1 26 GLN H 2.756 . 3.706 2.899 2.713 3.026 . 0 0 "[ . 1]" 1
157 1 25 GLN HA 1 26 GLN H 3.350 . 4.753 3.589 3.564 3.603 . 0 0 "[ . 1]" 1
158 1 25 GLN HG3 1 29 VAL QG 3.203 . 4.485 3.897 3.368 4.972 0.487 3 0 "[ . 1]" 1
159 1 26 GLN H 1 26 GLN HB2 2.836 . 3.842 2.913 2.280 3.627 . 0 0 "[ . 1]" 1
160 1 26 GLN H 1 26 GLN HG3 2.956 . 4.048 3.341 2.402 4.539 0.491 10 0 "[ . 1]" 1
161 1 26 GLN H 1 27 GLN H 2.861 . 3.884 2.645 2.555 2.821 . 0 0 "[ . 1]" 1
162 1 26 GLN H 1 29 VAL H 2.827 . 6.000 4.985 4.724 5.215 . 0 0 "[ . 1]" 1
163 1 26 GLN HA 1 27 GLN H 3.312 . 4.683 3.573 3.547 3.642 . 0 0 "[ . 1]" 1
164 1 27 GLN H 1 27 GLN HA 2.557 . 3.374 2.846 2.827 2.857 . 0 0 "[ . 1]" 1
165 1 27 GLN H 1 28 GLN HA 2.870 . 6.000 5.316 5.263 5.495 . 0 0 "[ . 1]" 1
166 1 27 GLN H 1 29 VAL HB 2.576 . 6.000 5.318 4.340 6.004 0.004 8 0 "[ . 1]" 1
167 1 27 GLN HA 1 28 GLN H 2.780 . 3.746 3.575 3.560 3.619 . 0 0 "[ . 1]" 1
168 1 27 GLN HA 1 31 ASN H 3.620 . 5.258 4.652 4.240 5.323 0.065 9 0 "[ . 1]" 1
169 1 28 GLN HA 1 31 ASN H 3.313 . 4.685 3.554 3.320 3.813 . 0 0 "[ . 1]" 1
170 1 28 GLN HA 1 32 ILE H 3.238 . 4.548 4.266 3.985 4.592 0.044 4 0 "[ . 1]" 1
171 1 28 GLN QB 1 29 VAL QG 2.893 . 3.939 3.187 3.020 3.407 . 0 0 "[ . 1]" 1
172 1 29 VAL H 1 29 VAL HA 2.817 . 3.809 2.806 2.794 2.841 . 0 0 "[ . 1]" 1
173 1 29 VAL H 1 29 VAL HB 2.121 . 2.683 2.514 2.437 2.677 . 0 0 "[ . 1]" 1
174 1 29 VAL H 1 29 VAL QG 2.613 . 3.466 2.091 1.938 2.198 . 0 0 "[ . 1]" 1
175 1 29 VAL HA 1 29 VAL QG 2.444 . 3.191 2.119 2.107 2.134 . 0 0 "[ . 1]" 1
176 1 29 VAL HA 1 32 ILE H 3.459 . 4.955 3.390 3.207 3.542 . 0 0 "[ . 1]" 1
177 1 29 VAL HA 1 32 ILE MD 2.801 . 3.782 2.931 2.378 3.592 . 0 0 "[ . 1]" 1
178 1 29 VAL HA 1 32 ILE MG 3.767 . 5.541 4.185 3.817 4.351 . 0 0 "[ . 1]" 1
179 1 29 VAL HA 1 33 LEU H 3.824 . 5.651 3.859 3.590 4.120 . 0 0 "[ . 1]" 1
180 1 29 VAL HB 1 29 VAL QG 2.215 . 2.828 1.898 1.891 1.900 . 0 0 "[ . 1]" 1
181 1 29 VAL MG1 1 29 VAL MG2 2.164 . 2.749 2.073 2.034 2.089 . 0 0 "[ . 1]" 1
182 1 29 VAL QG 1 30 LEU HA 2.903 . 4.348 3.364 3.165 3.534 . 0 0 "[ . 1]" 1
183 1 29 VAL QG 1 32 ILE HB 3.234 . 3.860 3.565 3.269 3.701 . 0 0 "[ . 1]" 1
184 1 29 VAL QG 1 33 LEU H 3.830 . 3.855 3.688 3.483 3.804 . 0 0 "[ . 1]" 1
185 1 29 VAL QG 1 33 LEU HB2 2.814 . 3.804 3.402 2.390 3.886 0.082 4 0 "[ . 1]" 1
186 1 29 VAL QG 1 33 LEU QD 2.796 . 3.348 2.194 1.740 2.631 0.211 4 0 "[ . 1]" 1
187 1 29 VAL QG 1 33 LEU HG 2.718 . 6.000 3.704 2.373 5.112 . 0 0 "[ . 1]" 1
188 1 29 VAL QG 1 43 PHE QR 3.357 . 4.766 4.599 4.042 4.816 0.050 10 0 "[ . 1]" 1
189 1 30 LEU H 1 30 LEU HA 2.667 . 3.556 2.796 2.771 2.816 . 0 0 "[ . 1]" 1
190 1 30 LEU H 1 30 LEU HB2 2.755 . 3.704 2.439 2.341 2.566 . 0 0 "[ . 1]" 1
191 1 30 LEU H 1 30 LEU HB3 2.501 . 3.283 2.575 2.457 2.682 . 0 0 "[ . 1]" 1
192 1 30 LEU H 1 31 ASN H 2.686 . 3.588 2.717 2.648 2.843 . 0 0 "[ . 1]" 1
193 1 30 LEU H 1 31 ASN HB2 3.724 . 5.458 5.115 4.756 5.341 . 0 0 "[ . 1]" 1
194 1 30 LEU H 1 40 MET ME 3.323 . 6.000 5.314 4.210 5.865 . 0 0 "[ . 1]" 1
195 1 30 LEU HA 1 31 ASN H 3.417 . 4.877 3.529 3.510 3.551 . 0 0 "[ . 1]" 1
196 1 30 LEU HA 1 33 LEU QD 3.175 . 4.435 2.910 1.901 3.873 0.014 4 0 "[ . 1]" 1
197 1 30 LEU HA 1 40 MET ME 3.238 . 4.548 2.975 1.818 3.631 0.110 3 0 "[ . 1]" 1
198 1 30 LEU HB2 1 31 ASN H 3.247 . 4.565 3.833 3.708 3.933 . 0 0 "[ . 1]" 1
199 1 30 LEU HB2 1 40 MET ME 3.224 . 4.523 4.338 3.518 4.650 0.127 9 0 "[ . 1]" 1
200 1 30 LEU HB3 1 31 ASN H 3.011 . 4.145 2.595 2.458 2.805 . 0 0 "[ . 1]" 1
201 1 30 LEU MD2 1 31 ASN H 3.383 . 4.813 3.989 3.318 4.579 . 0 0 "[ . 1]" 1
202 1 30 LEU MD2 1 33 LEU H 2.596 . 6.000 5.996 4.831 6.825 0.825 3 3 "[ -+ .* 1]" 1
203 1 30 LEU HG 1 40 MET ME 2.799 . 3.778 3.006 1.963 3.801 0.023 3 0 "[ . 1]" 1
204 1 31 ASN H 1 31 ASN HB2 2.718 . 3.641 2.566 2.360 2.751 . 0 0 "[ . 1]" 1
205 1 31 ASN H 1 31 ASN HB3 2.829 . 3.829 2.704 2.326 3.603 . 0 0 "[ . 1]" 1
206 1 31 ASN H 1 32 ILE H 2.789 . 3.761 2.667 2.609 2.751 . 0 0 "[ . 1]" 1
207 1 31 ASN H 1 32 ILE HB 3.540 . 5.106 4.882 4.628 5.030 . 0 0 "[ . 1]" 1
208 1 31 ASN H 1 32 ILE MG 3.406 . 6.000 5.903 5.719 5.987 . 0 0 "[ . 1]" 1
209 1 31 ASN HA 1 32 ILE H 3.425 . 4.892 3.553 3.522 3.591 . 0 0 "[ . 1]" 1
210 1 31 ASN HA 1 33 LEU H 2.864 . 6.000 4.475 4.220 4.772 . 0 0 "[ . 1]" 1
211 1 31 ASN HA 1 34 LYS H 3.596 . 5.213 3.594 3.286 3.940 . 0 0 "[ . 1]" 1
212 1 31 ASN HA 1 40 MET ME 3.443 . 4.925 4.966 4.811 5.105 0.180 3 0 "[ . 1]" 1
213 1 31 ASN HB2 1 32 ILE H 3.029 . 4.176 3.648 2.535 4.038 . 0 0 "[ . 1]" 1
214 1 31 ASN HB3 1 32 ILE H 3.066 . 4.241 2.798 2.485 3.561 . 0 0 "[ . 1]" 1
215 1 32 ILE H 1 32 ILE HA 2.927 . 3.998 2.834 2.806 2.867 . 0 0 "[ . 1]" 1
216 1 32 ILE H 1 32 ILE HB 2.530 . 3.330 2.514 2.372 2.615 . 0 0 "[ . 1]" 1
217 1 32 ILE H 1 32 ILE MG 2.755 . 3.704 3.766 3.722 3.794 0.090 10 0 "[ . 1]" 1
218 1 32 ILE H 1 33 LEU H 2.659 . 3.543 2.590 2.473 2.713 . 0 0 "[ . 1]" 1
219 1 32 ILE H 1 33 LEU HB2 2.604 . 6.000 4.534 4.268 4.689 . 0 0 "[ . 1]" 1
220 1 32 ILE H 1 33 LEU QD 3.971 . 5.942 4.739 3.712 5.365 . 0 0 "[ . 1]" 1
221 1 32 ILE H 1 35 SER H 3.799 . 5.603 5.044 4.796 5.369 . 0 0 "[ . 1]" 1
222 1 32 ILE HA 1 32 ILE MD 3.175 . 4.435 3.795 3.564 3.872 . 0 0 "[ . 1]" 1
223 1 32 ILE HA 1 32 ILE MG 2.561 . 3.381 2.421 2.356 2.566 . 0 0 "[ . 1]" 1
224 1 32 ILE HA 1 33 LEU H 3.236 . 4.545 3.523 3.478 3.566 . 0 0 "[ . 1]" 1
225 1 32 ILE HA 1 35 SER H 3.426 . 4.893 3.415 3.035 3.691 . 0 0 "[ . 1]" 1
226 1 32 ILE HB 1 32 ILE MG 2.184 . 2.780 2.131 2.113 2.139 . 0 0 "[ . 1]" 1
227 1 32 ILE HB 1 33 LEU H 2.629 . 3.493 2.637 2.465 2.829 . 0 0 "[ . 1]" 1
228 1 32 ILE HB 1 35 SER H 2.885 . 6.000 5.416 5.163 5.588 . 0 0 "[ . 1]" 1
229 1 32 ILE MD 1 32 ILE QG 2.224 . 2.842 1.887 1.881 1.896 . 0 0 "[ . 1]" 1
230 1 32 ILE QG 1 32 ILE MG 2.250 . 2.883 2.344 2.283 2.539 . 0 0 "[ . 1]" 1
231 1 32 ILE QG 1 33 LEU H 3.724 . 5.458 4.007 3.869 4.151 . 0 0 "[ . 1]" 1
232 1 32 ILE MG 1 33 LEU H 2.639 . 3.510 3.404 3.023 3.558 0.048 4 0 "[ . 1]" 1
233 1 32 ILE MG 1 33 LEU HA 2.959 . 4.053 3.409 2.851 3.661 . 0 0 "[ . 1]" 1
234 1 32 ILE MG 1 35 SER H 3.603 . 5.226 4.201 3.840 4.418 . 0 0 "[ . 1]" 1
235 1 32 ILE MG 1 36 ASN H 3.592 . 5.205 4.502 3.900 4.868 . 0 0 "[ . 1]" 1
236 1 32 ILE MG 1 36 ASN QB 3.098 . 4.297 4.190 3.611 4.488 0.191 3 0 "[ . 1]" 1
237 1 33 LEU H 1 33 LEU HA 2.618 . 3.475 2.785 2.759 2.822 . 0 0 "[ . 1]" 1
238 1 33 LEU H 1 33 LEU HB2 2.293 . 2.950 2.248 2.075 2.365 . 0 0 "[ . 1]" 1
239 1 33 LEU H 1 33 LEU HB3 2.821 . 3.816 3.223 2.597 3.564 . 0 0 "[ . 1]" 1
240 1 33 LEU H 1 33 LEU QD 3.038 . 4.069 3.058 2.168 3.605 . 0 0 "[ . 1]" 1
241 1 33 LEU H 1 34 LYS H 3.128 . 4.351 2.722 2.600 2.806 . 0 0 "[ . 1]" 1
242 1 33 LEU H 1 40 MET QG 4.212 . 6.430 5.406 4.615 6.022 . 0 0 "[ . 1]" 1
243 1 33 LEU HA 1 33 LEU QD . . 3.117 1.887 1.670 2.039 0.279 7 0 "[ . 1]" 1
244 1 33 LEU HA 1 35 SER H 2.601 . 6.000 4.009 3.872 4.221 . 0 0 "[ . 1]" 1
245 1 33 LEU HB2 1 33 LEU QD 2.532 . 3.333 2.197 2.052 2.406 . 0 0 "[ . 1]" 1
246 1 33 LEU HB2 1 34 LYS H 3.075 . 4.257 3.257 2.859 3.806 . 0 0 "[ . 1]" 1
247 1 33 LEU HB2 1 40 MET ME 2.761 . 3.714 3.063 1.887 4.064 0.350 5 0 "[ . 1]" 1
248 1 33 LEU HB3 1 33 LEU QD 2.806 . 3.506 2.309 2.102 2.481 . 0 0 "[ . 1]" 1
249 1 33 LEU HB3 1 34 LYS H 3.381 . 4.810 3.032 1.938 3.515 0.014 7 0 "[ . 1]" 1
250 1 33 LEU HB3 1 40 MET ME 2.914 . 3.975 2.491 1.904 3.662 . 0 0 "[ . 1]" 1
251 1 33 LEU QD 1 36 ASN QB 4.256 . 6.520 4.330 2.590 5.863 . 0 0 "[ . 1]" 1
252 1 33 LEU QD 1 39 LEU H 3.885 . 5.771 4.328 4.122 4.727 . 0 0 "[ . 1]" 1
253 1 33 LEU QD 1 39 LEU HB3 2.768 . 3.726 2.967 1.973 3.991 0.265 10 0 "[ . 1]" 1
254 1 33 LEU QD 1 40 MET H 3.571 . 5.165 2.962 2.385 3.323 . 0 0 "[ . 1]" 1
255 1 33 LEU QD 1 40 MET HA 2.854 . 3.872 2.900 2.127 3.691 . 0 0 "[ . 1]" 1
256 1 33 LEU QD 1 40 MET HB2 3.607 . 4.275 2.702 1.565 3.693 0.416 8 0 "[ . 1]" 1
257 1 33 LEU QD 1 40 MET ME 2.717 . 3.639 2.962 2.036 3.513 . 0 0 "[ . 1]" 1
258 1 33 LEU QD 1 40 MET QG 3.606 . 4.543 3.106 2.161 3.936 . 0 0 "[ . 1]" 1
259 1 33 LEU QD 1 43 PHE HB2 3.663 . 5.340 3.813 2.439 5.282 . 0 0 "[ . 1]" 1
260 1 33 LEU QD 1 43 PHE HB3 3.440 . 4.919 3.593 2.632 4.759 . 0 0 "[ . 1]" 1
261 1 33 LEU QD 1 43 PHE QD 3.147 . 4.385 2.933 1.963 4.226 . 0 0 "[ . 1]" 1
262 1 33 LEU QD 1 43 PHE QR 3.401 . 4.847 2.816 1.923 4.030 0.032 9 0 "[ . 1]" 1
263 1 34 LYS H 1 34 LYS HB2 2.809 . 3.795 2.604 2.403 3.622 . 0 0 "[ . 1]" 1
264 1 34 LYS H 1 34 LYS HG3 3.596 . 5.212 4.127 2.273 4.589 . 0 0 "[ . 1]" 1
265 1 34 LYS H 1 35 SER H 2.888 . 3.930 2.617 2.518 2.726 . 0 0 "[ . 1]" 1
266 1 34 LYS HA 1 35 SER H 2.452 . 6.000 3.480 3.461 3.514 . 0 0 "[ . 1]" 1
267 1 34 LYS HA 1 36 ASN H 3.067 . 4.243 4.032 3.580 4.358 0.115 10 0 "[ . 1]" 1
268 1 34 LYS HA 1 40 MET ME 3.049 . 4.211 3.489 2.694 4.216 0.005 3 0 "[ . 1]" 1
269 1 34 LYS HB2 1 40 MET ME 1.898 . 6.000 3.503 2.646 4.679 . 0 0 "[ . 1]" 1
270 1 34 LYS HD2 1 35 SER H 3.890 . 5.781 5.408 4.614 6.072 0.291 3 0 "[ . 1]" 1
271 1 34 LYS HG2 1 36 ASN H 4.114 . 6.229 5.698 5.083 6.921 0.692 1 1 "[+ . 1]" 1
272 1 34 LYS HG3 1 35 SER H 3.813 . 5.630 4.743 2.709 5.439 . 0 0 "[ . 1]" 1
273 1 35 SER H 1 35 SER HA 2.787 . 3.758 2.880 2.851 2.909 . 0 0 "[ . 1]" 1
274 1 35 SER H 1 35 SER QB 2.467 . 3.228 2.522 2.265 2.899 . 0 0 "[ . 1]" 1
275 1 35 SER H 1 37 PRO HD3 3.906 . 5.813 4.961 4.615 5.270 . 0 0 "[ . 1]" 1
276 1 35 SER HA 1 36 ASN H 3.403 . 4.851 3.411 3.253 3.521 . 0 0 "[ . 1]" 1
277 1 36 ASN H 1 36 ASN QB 2.844 . 3.855 2.825 2.478 3.118 . 0 0 "[ . 1]" 1
278 1 36 ASN H 1 37 PRO HA 3.472 . 4.979 4.441 4.279 4.736 . 0 0 "[ . 1]" 1
279 1 36 ASN H 1 37 PRO HD2 3.645 . 5.306 3.388 1.887 4.862 0.097 4 0 "[ . 1]" 1
280 1 36 ASN H 1 37 PRO HD3 3.622 . 5.262 3.422 3.150 3.687 . 0 0 "[ . 1]" 1
281 1 36 ASN H 1 37 PRO HG3 3.895 . 5.792 5.185 4.578 5.853 0.061 5 0 "[ . 1]" 1
282 1 36 ASN H 1 40 MET H 3.610 . 5.239 4.087 3.891 4.418 . 0 0 "[ . 1]" 1
283 1 36 ASN HA 1 39 LEU H 4.127 . 6.256 4.979 4.473 5.851 . 0 0 "[ . 1]" 1
284 1 36 ASN QB 1 39 LEU H 3.135 . 4.364 4.508 3.006 6.631 2.267 8 4 "[ *-. + *]" 1
285 1 37 PRO HA 1 38 GLN H 4.586 . 7.214 3.413 3.179 3.555 . 0 0 "[ . 1]" 1
286 1 37 PRO HA 1 39 LEU H 3.789 . 5.584 4.128 3.379 4.724 . 0 0 "[ . 1]" 1
287 1 37 PRO HA 1 40 MET H 3.286 . 4.636 3.864 3.177 4.679 0.043 8 0 "[ . 1]" 1
288 1 37 PRO HA 1 41 ALA H 3.806 . 5.616 4.789 3.475 6.691 1.075 8 3 "[ *. + -]" 1
289 1 37 PRO HB2 1 38 GLN H 3.854 . 5.711 2.564 1.941 3.239 0.056 8 0 "[ . 1]" 1
290 1 38 GLN H 1 38 GLN HB2 3.069 . 4.246 2.727 2.415 3.574 . 0 0 "[ . 1]" 1
291 1 38 GLN H 1 38 GLN QG 4.185 . 6.375 3.080 1.947 4.067 0.048 8 0 "[ . 1]" 1
292 1 38 GLN H 1 39 LEU H 3.155 . 4.399 2.820 2.575 2.997 . 0 0 "[ . 1]" 1
293 1 38 GLN HA 1 39 LEU H 2.747 . 3.690 3.508 3.429 3.576 . 0 0 "[ . 1]" 1
294 1 38 GLN HA 1 41 ALA MB 2.419 . 3.151 2.969 2.390 3.439 0.288 4 0 "[ . 1]" 1
295 1 38 GLN HB2 1 39 LEU H 2.862 . 3.886 3.602 2.572 4.006 0.120 10 0 "[ . 1]" 1
296 1 38 GLN QG 1 39 LEU H 3.611 . 5.144 3.582 2.649 4.418 . 0 0 "[ . 1]" 1
297 1 38 GLN QG 1 41 ALA MB 3.627 . 5.271 4.218 3.881 4.658 . 0 0 "[ . 1]" 1
298 1 39 LEU H 1 39 LEU HA 2.754 . 3.702 2.816 2.739 2.872 . 0 0 "[ . 1]" 1
299 1 39 LEU H 1 39 LEU HB2 2.614 . 3.468 2.273 2.149 2.483 . 0 0 "[ . 1]" 1
300 1 39 LEU H 1 39 LEU HB3 2.558 . 3.376 2.849 2.641 3.432 0.056 1 0 "[ . 1]" 1
301 1 39 LEU H 1 39 LEU QD 2.922 . 3.989 3.486 2.626 3.751 . 0 0 "[ . 1]" 1
302 1 39 LEU H 1 40 MET HB2 2.862 . 6.000 5.099 4.247 6.331 0.331 4 0 "[ . 1]" 1
303 1 39 LEU HA 1 40 MET H 2.803 . 3.785 3.531 3.506 3.599 . 0 0 "[ . 1]" 1
304 1 39 LEU HA 1 42 ALA H 2.919 . 3.984 3.419 3.188 3.607 . 0 0 "[ . 1]" 1
305 1 39 LEU HB2 1 40 MET H 3.038 . 4.192 3.624 3.023 3.955 . 0 0 "[ . 1]" 1
306 1 39 LEU HB3 1 40 MET H 2.934 . 4.010 2.750 2.568 3.325 . 0 0 "[ . 1]" 1
307 1 39 LEU HB3 1 42 ALA H 3.774 . 5.554 5.413 5.097 5.580 0.026 3 0 "[ . 1]" 1
308 1 39 LEU QD 1 40 MET H 3.164 . 4.415 3.625 3.363 3.975 . 0 0 "[ . 1]" 1
309 1 39 LEU MD1 1 42 ALA H 3.301 . 4.663 4.358 4.122 4.747 0.084 4 0 "[ . 1]" 1
310 1 39 LEU MD1 1 43 PHE H 3.098 . 4.298 3.658 3.254 4.697 0.399 4 0 "[ . 1]" 1
311 1 39 LEU MD2 1 42 ALA H 3.311 . 4.681 4.476 3.873 4.882 0.201 4 0 "[ . 1]" 1
312 1 40 MET H 1 40 MET HA 2.746 . 3.688 2.808 2.768 2.867 . 0 0 "[ . 1]" 1
313 1 40 MET H 1 40 MET HB2 2.377 . 3.083 2.638 2.065 3.588 0.505 4 1 "[ +. 1]" 1
314 1 40 MET H 1 41 ALA MB 3.393 . 4.832 4.323 4.231 4.413 . 0 0 "[ . 1]" 1
315 1 40 MET HA 1 40 MET ME 3.249 . 4.568 4.260 3.701 4.586 0.018 3 0 "[ . 1]" 1
316 1 40 MET HA 1 41 ALA H 2.929 . 4.002 3.512 3.456 3.543 . 0 0 "[ . 1]" 1
317 1 40 MET HA 1 43 PHE H 3.041 . 4.197 3.152 2.624 3.443 . 0 0 "[ . 1]" 1
318 1 40 MET HB2 1 40 MET ME 2.397 . 6.000 3.535 2.169 4.284 . 0 0 "[ . 1]" 1
319 1 40 MET HB2 1 41 ALA H 2.706 . 3.621 3.755 3.100 4.070 0.449 3 0 "[ . 1]" 1
320 1 40 MET HB2 1 41 ALA MB 3.011 . 6.000 5.218 4.637 5.592 . 0 0 "[ . 1]" 1
321 1 40 MET ME 1 40 MET QG 2.567 . 3.390 2.256 2.216 2.372 . 0 0 "[ . 1]" 1
322 1 40 MET ME 1 43 PHE QR 3.058 . 4.227 3.712 2.889 4.283 0.056 4 0 "[ . 1]" 1
323 1 40 MET ME 1 44 ILE HG12 3.362 . 4.775 3.622 2.898 4.155 . 0 0 "[ . 1]" 1
324 1 40 MET ME 1 44 ILE HG13 2.783 . 3.751 3.545 2.772 3.902 0.151 10 0 "[ . 1]" 1
325 1 40 MET QG 1 41 ALA H 3.446 . 4.931 3.529 1.967 4.429 . 0 0 "[ . 1]" 1
326 1 40 MET QG 1 44 ILE MD 2.881 . 3.918 2.735 2.043 3.718 . 0 0 "[ . 1]" 1
327 1 41 ALA H 1 41 ALA HA 2.803 . 3.785 2.790 2.771 2.810 . 0 0 "[ . 1]" 1
328 1 41 ALA H 1 41 ALA MB 2.377 . 3.083 2.233 2.158 2.295 . 0 0 "[ . 1]" 1
329 1 41 ALA H 1 42 ALA H 2.689 . 3.593 2.767 2.687 2.831 . 0 0 "[ . 1]" 1
330 1 41 ALA H 1 44 ILE MD 3.375 . 4.799 4.455 4.096 4.831 0.032 8 0 "[ . 1]" 1
331 1 41 ALA HA 1 41 ALA MB 2.133 . 2.702 2.129 2.119 2.134 . 0 0 "[ . 1]" 1
332 1 41 ALA HA 1 44 ILE MD 3.059 . 4.229 3.032 2.598 3.589 . 0 0 "[ . 1]" 1
333 1 41 ALA MB 1 42 ALA H 2.286 . 2.939 2.516 2.370 2.664 . 0 0 "[ . 1]" 1
334 1 41 ALA MB 1 45 LYS HE3 3.899 . 5.799 4.744 3.382 6.507 0.708 4 1 "[ +. 1]" 1
335 1 42 ALA H 1 42 ALA HA 2.620 . 3.478 2.840 2.822 2.873 . 0 0 "[ . 1]" 1
336 1 42 ALA H 1 42 ALA MB 2.240 . 2.867 2.243 2.234 2.261 . 0 0 "[ . 1]" 1
337 1 42 ALA H 1 43 PHE H 2.706 . 3.621 2.576 2.445 2.678 . 0 0 "[ . 1]" 1
338 1 42 ALA H 1 43 PHE HB2 4.214 . 6.434 5.026 4.910 5.224 . 0 0 "[ . 1]" 1
339 1 42 ALA HA 1 42 ALA MB 2.179 . 2.772 2.130 2.127 2.133 . 0 0 "[ . 1]" 1
340 1 42 ALA HA 1 43 PHE H 3.221 . 4.518 3.525 3.503 3.548 . 0 0 "[ . 1]" 1
341 1 42 ALA HA 1 44 ILE H 3.221 . 4.518 4.498 4.356 4.586 0.068 4 0 "[ . 1]" 1
342 1 42 ALA HA 1 45 LYS H 2.831 . 3.833 3.503 3.366 3.739 . 0 0 "[ . 1]" 1
343 1 42 ALA MB 1 43 PHE H 3.037 . 4.190 2.507 2.421 2.596 . 0 0 "[ . 1]" 1
344 1 42 ALA MB 1 46 GLN H 3.769 . 5.545 4.496 4.211 5.012 . 0 0 "[ . 1]" 1
345 1 43 PHE H 1 43 PHE HA 2.969 . 4.071 2.801 2.751 2.830 . 0 0 "[ . 1]" 1
346 1 43 PHE H 1 43 PHE HB2 2.893 . 3.939 2.603 2.517 2.691 . 0 0 "[ . 1]" 1
347 1 43 PHE H 1 43 PHE HB3 2.852 . 3.869 2.413 2.256 2.506 . 0 0 "[ . 1]" 1
348 1 43 PHE H 1 43 PHE QD 3.592 . 5.205 4.173 4.130 4.196 . 0 0 "[ . 1]" 1
349 1 43 PHE H 1 45 LYS QB 3.698 . 5.407 4.902 4.566 5.234 . 0 0 "[ . 1]" 1
350 1 43 PHE HA 1 46 GLN H 3.788 . 5.581 3.600 3.371 3.882 . 0 0 "[ . 1]" 1
351 1 43 PHE QR 1 48 THR H 2.436 . 3.178 3.189 2.786 3.336 0.158 5 0 "[ . 1]" 1
352 1 44 ILE H 1 44 ILE HB 2.908 . 3.965 2.471 2.230 2.542 . 0 0 "[ . 1]" 1
353 1 44 ILE H 1 44 ILE HG12 3.217 . 4.510 3.516 3.352 3.875 . 0 0 "[ . 1]" 1
354 1 44 ILE H 1 44 ILE MG 3.072 . 4.252 3.758 3.650 3.780 . 0 0 "[ . 1]" 1
355 1 44 ILE H 1 45 LYS H 2.929 . 4.001 2.621 2.496 2.707 . 0 0 "[ . 1]" 1
356 1 44 ILE HA 1 44 ILE MD 3.147 . 4.385 3.673 2.328 3.847 . 0 0 "[ . 1]" 1
357 1 44 ILE HA 1 44 ILE MG 2.613 . 3.466 2.465 2.402 2.692 . 0 0 "[ . 1]" 1
358 1 44 ILE HA 1 45 LYS H 3.090 . 4.284 3.525 3.498 3.553 . 0 0 "[ . 1]" 1
359 1 44 ILE HB 1 44 ILE MG 2.221 . 2.838 2.129 2.126 2.133 . 0 0 "[ . 1]" 1
360 1 44 ILE HB 1 45 LYS H 2.793 . 3.768 2.685 2.530 2.824 . 0 0 "[ . 1]" 1
361 1 44 ILE MD 1 44 ILE HG12 2.342 . 3.027 2.117 2.110 2.119 . 0 0 "[ . 1]" 1
362 1 44 ILE HG12 1 44 ILE MG 2.542 . 3.350 2.374 2.330 2.413 . 0 0 "[ . 1]" 1
363 1 44 ILE HG12 1 45 LYS H 3.659 . 5.332 5.005 4.900 5.088 . 0 0 "[ . 1]" 1
364 1 44 ILE HG13 1 44 ILE MG 2.574 . 3.402 3.118 2.344 3.208 . 0 0 "[ . 1]" 1
365 1 44 ILE HG13 1 45 LYS H 3.293 . 4.649 4.359 4.230 4.959 0.310 10 0 "[ . 1]" 1
366 1 44 ILE MG 1 45 LYS H 3.126 . 4.347 3.357 2.673 3.624 . 0 0 "[ . 1]" 1
367 1 44 ILE MG 1 45 LYS HA 3.023 . 4.166 3.345 2.933 3.590 . 0 0 "[ . 1]" 1
368 1 45 LYS H 1 45 LYS HA 2.729 . 3.660 2.826 2.799 2.851 . 0 0 "[ . 1]" 1
369 1 45 LYS H 1 45 LYS QB 2.467 . 3.228 2.295 2.205 2.446 . 0 0 "[ . 1]" 1
370 1 45 LYS H 1 45 LYS HG2 3.223 . 4.521 4.006 2.269 4.589 0.068 5 0 "[ . 1]" 1
371 1 45 LYS H 1 45 LYS HG3 3.163 . 4.414 3.703 2.190 4.482 0.068 9 0 "[ . 1]" 1
372 1 45 LYS H 1 46 GLN HA 3.203 . 6.000 5.269 5.154 5.370 . 0 0 "[ . 1]" 1
373 1 45 LYS HA 1 46 GLN H 2.963 . 4.061 3.535 3.484 3.574 . 0 0 "[ . 1]" 1
374 1 45 LYS QB 1 46 GLN H 3.150 . 4.390 2.572 2.313 2.816 . 0 0 "[ . 1]" 1
375 1 45 LYS HD2 1 46 GLN H 3.813 . 5.630 5.472 4.253 6.285 0.655 8 1 "[ . + 1]" 1
376 1 46 GLN H 1 46 GLN HB2 2.843 . 3.853 2.684 2.459 3.633 . 0 0 "[ . 1]" 1
377 1 46 GLN H 1 46 GLN HG2 3.388 . 4.822 4.118 2.422 4.646 . 0 0 "[ . 1]" 1
378 1 48 THR H 1 48 THR MG 4.296 . 6.602 3.823 2.648 4.070 . 0 0 "[ . 1]" 1
379 1 48 THR HA 1 48 THR MG 2.155 . 2.736 2.326 2.252 2.397 . 0 0 "[ . 1]" 1
380 1 48 THR HA 1 49 ALA H 3.080 . 4.266 2.727 2.111 3.575 . 0 0 "[ . 1]" 1
381 1 49 ALA H 1 49 ALA MB 3.353 . 4.758 2.551 2.231 2.923 . 0 0 "[ . 1]" 1
382 1 49 ALA HA 1 49 ALA MB 2.122 . 2.685 2.127 2.122 2.135 . 0 0 "[ . 1]" 1
383 1 49 ALA HA 1 50 LYS H 2.965 . 4.064 2.760 2.250 3.568 . 0 0 "[ . 1]" 1
384 1 49 ALA MB 1 50 LYS H 3.489 . 5.011 3.495 2.445 3.722 . 0 0 "[ . 1]" 1
385 1 50 LYS H 1 50 LYS QB 3.174 . 4.433 2.528 2.218 2.991 . 0 0 "[ . 1]" 1
386 1 50 LYS H 1 50 LYS HG2 3.917 . 5.835 4.085 2.492 4.893 . 0 0 "[ . 1]" 1
387 1 50 LYS H 1 52 VAL QG 4.300 . 6.611 4.775 2.631 6.474 . 0 0 "[ . 1]" 1
388 1 50 LYS HA 1 51 TYR H 2.881 . 3.918 2.885 2.121 3.579 . 0 0 "[ . 1]" 1
389 1 50 LYS QB 1 51 TYR H 3.274 . 4.614 3.010 1.918 4.020 0.016 5 0 "[ . 1]" 1
390 1 50 LYS HG2 1 51 TYR H 3.827 . 5.658 4.449 3.024 5.113 . 0 0 "[ . 1]" 1
391 1 51 TYR H 1 51 TYR HB2 2.837 . 3.843 2.991 2.449 3.849 0.006 3 0 "[ . 1]" 1
392 1 51 TYR HA 1 52 VAL H 2.536 . 3.340 2.848 2.203 3.483 0.143 2 0 "[ . 1]" 1
393 1 51 TYR HA 1 53 ALA H 4.184 . 6.372 4.291 3.112 6.332 . 0 0 "[ . 1]" 1
394 1 51 TYR QB 1 52 VAL H 3.063 . 4.236 3.268 2.403 3.962 . 0 0 "[ . 1]" 1
395 1 52 VAL H 1 52 VAL QG 2.728 . 3.659 2.244 1.831 2.707 . 0 0 "[ . 1]" 1
396 1 52 VAL H 1 53 ALA H 3.566 . 5.156 2.980 1.919 4.161 0.057 8 0 "[ . 1]" 1
397 1 52 VAL HB 1 53 ALA H 3.515 . 5.060 4.060 1.949 4.434 0.021 3 0 "[ . 1]" 1
398 1 53 ALA H 1 53 ALA MB 2.849 . 3.863 2.457 2.245 2.904 . 0 0 "[ . 1]" 1
399 1 53 ALA HA 1 53 ALA MB 2.057 . 2.586 2.130 2.126 2.135 . 0 0 "[ . 1]" 1
400 1 53 ALA HA 1 54 ASN H 3.636 . 5.289 2.761 2.285 3.572 . 0 0 "[ . 1]" 1
401 1 54 ASN H 1 55 GLN HB2 3.640 . 5.296 5.073 3.882 6.229 0.933 3 2 "[ + . - 1]" 1
402 1 54 ASN HA 1 55 GLN H 3.322 . 4.702 2.540 2.081 2.794 . 0 0 "[ . 1]" 1
403 1 54 ASN QB 1 54 ASN HD22 3.581 . 5.184 3.285 3.211 3.455 . 0 0 "[ . 1]" 1
404 1 54 ASN HB2 1 55 GLN H 3.946 . 5.893 4.047 2.790 4.653 . 0 0 "[ . 1]" 1
405 1 55 GLN H 1 55 GLN HB2 3.266 . 4.599 2.863 2.455 3.636 . 0 0 "[ . 1]" 1
406 1 55 GLN H 1 55 GLN HB3 3.846 . 5.695 2.924 2.471 3.697 . 0 0 "[ . 1]" 1
407 1 55 GLN H 1 55 GLN HG3 3.696 . 5.403 3.895 2.339 4.676 . 0 0 "[ . 1]" 1
408 1 56 PRO HA 1 57 GLY H 3.399 . 4.843 2.682 2.168 3.315 . 0 0 "[ . 1]" 1
409 1 57 GLY H 1 57 GLY QA 3.424 . 4.889 2.345 2.229 2.492 . 0 0 "[ . 1]" 1
410 1 57 GLY H 1 58 MET H 4.474 . 6.976 3.703 1.904 4.558 0.068 1 0 "[ . 1]" 1
411 1 57 GLY QA 1 58 MET H 3.111 . 4.321 2.414 2.158 2.909 . 0 0 "[ . 1]" 1
412 1 58 MET H 1 58 MET HB3 3.319 . 4.696 2.993 2.449 3.646 . 0 0 "[ . 1]" 1
413 1 58 MET HA 1 59 GLN H 2.975 . 4.082 2.155 2.083 2.200 . 0 0 "[ . 1]" 1
414 1 58 MET HB2 1 59 GLN H 3.751 . 5.509 3.958 3.018 4.320 . 0 0 "[ . 1]" 1
415 1 59 GLN H 1 59 GLN HB3 3.689 . 5.390 3.275 2.544 4.068 . 0 0 "[ . 1]" 1
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