NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
638830 |
6k50   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6k50
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 512
_Distance_constraint_stats_list.Viol_count 832
_Distance_constraint_stats_list.Viol_total 2143.108
_Distance_constraint_stats_list.Viol_max 0.954
_Distance_constraint_stats_list.Viol_rms 0.0566
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0105
_Distance_constraint_stats_list.Viol_average_violations_only 0.1288
_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 GLY 2.950 0.516 10 2 "[ . + . - 2]"
1 2 PHE 8.716 0.602 11 1 "[ . 1+ . 2]"
1 3 GLY 2.834 0.516 10 2 "[ . + . - 2]"
1 4 CYS 0.189 0.088 10 0 "[ . 1 . 2]"
1 5 ASN 0.488 0.201 11 0 "[ . 1 . 2]"
1 6 GLY 2.195 0.847 12 2 "[ . -1 + . 2]"
1 7 PRO 2.029 0.144 7 0 "[ . 1 . 2]"
1 8 TRP 6.750 0.756 20 3 "[ - . * . +]"
1 9 ASN 2.925 0.756 20 3 "[ - . * . +]"
1 10 GLU 5.855 0.847 12 3 "[ - . *1 + . 2]"
1 11 ASP 2.717 0.702 14 1 "[ . 1 +. 2]"
1 12 ASP 7.785 0.692 10 9 "[ **. * +-* .* **]"
1 13 LEU 11.109 0.466 20 0 "[ . 1 . 2]"
1 14 ARG 14.497 0.954 8 7 "[ *. *+*1 -. * *2]"
1 15 CYS 8.480 0.506 19 2 "[- . 1 . +2]"
1 16 HIS 6.041 0.399 14 0 "[ . 1 . 2]"
1 17 ASN 5.891 0.236 1 0 "[ . 1 . 2]"
1 18 HIS 6.210 0.602 11 1 "[ . 1+ . 2]"
1 19 CYS 1.055 0.202 4 0 "[ . 1 . 2]"
1 20 LYS 3.324 0.641 17 2 "[ - . 1 . + 2]"
1 21 SER 1.352 0.641 17 2 "[ - . 1 . + 2]"
1 22 ILE 2.024 0.145 12 0 "[ . 1 . 2]"
1 23 LYS 14.269 0.548 20 5 "[ *. 1 **- +]"
1 24 GLY 7.011 0.548 20 4 "[ *. 1 *.- +]"
1 25 TYR 0.744 0.145 12 0 "[ . 1 . 2]"
1 26 LYS 2.621 0.824 9 1 "[ . +1 . 2]"
1 27 GLY 0.088 0.044 12 0 "[ . 1 . 2]"
1 28 GLY 1.483 0.264 18 0 "[ . 1 . 2]"
1 29 TYR 1.797 0.166 14 0 "[ . 1 . 2]"
1 30 CYS 3.884 0.436 16 0 "[ . 1 . 2]"
1 31 ALA 0.687 0.098 5 0 "[ . 1 . 2]"
1 32 LYS 3.795 0.182 18 0 "[ . 1 . 2]"
1 33 GLY 0.345 0.182 18 0 "[ . 1 . 2]"
1 34 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 PHE 2.376 0.173 3 0 "[ . 1 . 2]"
1 36 VAL 0.912 0.098 5 0 "[ . 1 . 2]"
1 37 CYS 0.069 0.021 10 0 "[ . 1 . 2]"
1 38 LYS 10.272 0.544 10 3 "[ . - + . * 2]"
1 39 CYS 7.508 0.544 10 3 "[ . - + . * 2]"
1 40 TYR 2.916 0.824 9 1 "[ . +1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLY HA2 1 2 PHE H 2.427 . 3.163 2.696 2.270 3.241 0.078 7 0 "[ . 1 . 2]" 1
2 1 1 GLY HA2 1 3 GLY H 3.274 . 4.614 4.404 3.195 5.130 0.516 10 2 "[ . + . - 2]" 1
3 1 1 GLY HA3 1 2 PHE H 2.414 . 3.142 2.474 2.104 2.915 . 0 0 "[ . 1 . 2]" 1
4 1 1 GLY HA3 1 2 PHE QD 3.393 . 4.832 4.621 3.886 5.206 0.374 6 0 "[ . 1 . 2]" 1
5 1 2 PHE H 1 2 PHE HA 2.164 . 2.749 2.766 2.260 2.923 0.174 18 0 "[ . 1 . 2]" 1
6 1 2 PHE H 1 2 PHE HB2 3.228 . 4.531 2.765 2.433 3.657 . 0 0 "[ . 1 . 2]" 1
7 1 2 PHE H 1 2 PHE HB3 3.207 . 4.492 3.739 3.605 4.072 . 0 0 "[ . 1 . 2]" 1
8 1 2 PHE H 1 2 PHE QD 2.774 . 3.736 2.891 2.342 3.411 . 0 0 "[ . 1 . 2]" 1
9 1 2 PHE H 1 3 GLY H 2.636 . 3.505 3.101 2.356 3.647 0.142 20 0 "[ . 1 . 2]" 1
10 1 2 PHE H 1 4 CYS H 3.368 . 4.786 3.606 2.989 4.532 . 0 0 "[ . 1 . 2]" 1
11 1 2 PHE HA 1 2 PHE HB2 2.525 . 3.322 3.023 3.017 3.027 . 0 0 "[ . 1 . 2]" 1
12 1 2 PHE HA 1 2 PHE HB3 2.881 . 3.918 2.448 2.415 2.502 . 0 0 "[ . 1 . 2]" 1
13 1 2 PHE HA 1 2 PHE QD 2.307 . 2.972 2.600 2.184 2.966 . 0 0 "[ . 1 . 2]" 1
14 1 2 PHE HA 1 3 GLY H 2.434 . 3.174 2.710 2.374 3.295 0.121 14 0 "[ . 1 . 2]" 1
15 1 2 PHE HB2 1 2 PHE QD 2.365 . 3.064 2.299 2.252 2.386 . 0 0 "[ . 1 . 2]" 1
16 1 2 PHE HB2 1 18 HIS HB3 3.065 . 4.239 3.935 3.410 4.841 0.602 11 1 "[ . 1+ . 2]" 1
17 1 2 PHE HB3 1 2 PHE QD 2.285 . 2.938 2.527 2.380 2.707 . 0 0 "[ . 1 . 2]" 1
18 1 2 PHE HB3 1 2 PHE QE 3.405 . 4.854 4.440 4.399 4.487 . 0 0 "[ . 1 . 2]" 1
19 1 2 PHE HB3 1 3 GLY H 3.692 . 5.396 4.340 4.154 4.497 . 0 0 "[ . 1 . 2]" 1
20 1 2 PHE HB3 1 18 HIS HD2 3.220 . 4.516 4.440 3.534 5.013 0.497 8 0 "[ . 1 . 2]" 1
21 1 2 PHE QD 1 3 GLY H 3.446 . 4.931 4.775 4.455 4.919 . 0 0 "[ . 1 . 2]" 1
22 1 2 PHE QD 1 18 HIS HB3 3.472 . 4.979 4.440 3.881 4.962 . 0 0 "[ . 1 . 2]" 1
23 1 2 PHE QD 1 18 HIS HE1 3.801 . 5.607 4.269 3.433 4.991 . 0 0 "[ . 1 . 2]" 1
24 1 2 PHE QD 1 37 CYS H 3.921 . 5.843 3.891 3.072 5.017 . 0 0 "[ . 1 . 2]" 1
25 1 2 PHE QD 1 37 CYS QB 2.674 . 3.568 2.406 2.055 3.121 . 0 0 "[ . 1 . 2]" 1
26 1 2 PHE QE 1 18 HIS HE1 2.850 . 3.865 3.549 3.188 3.895 0.030 16 0 "[ . 1 . 2]" 1
27 1 3 GLY H 1 4 CYS H 2.492 . 3.268 2.699 1.877 3.310 0.042 18 0 "[ . 1 . 2]" 1
28 1 3 GLY H 1 5 ASN HD21 3.322 . 4.701 4.291 3.036 4.769 0.068 9 0 "[ . 1 . 2]" 1
29 1 3 GLY H 1 5 ASN HD22 3.167 . 4.421 3.654 2.400 4.461 0.040 13 0 "[ . 1 . 2]" 1
30 1 3 GLY H 1 14 ARG QB 3.338 . 4.731 3.991 3.609 4.633 . 0 0 "[ . 1 . 2]" 1
31 1 3 GLY HA2 1 4 CYS H 2.944 . 4.027 3.412 2.691 3.550 . 0 0 "[ . 1 . 2]" 1
32 1 3 GLY HA2 1 5 ASN HD22 3.463 . 4.962 3.822 3.264 4.993 0.031 11 0 "[ . 1 . 2]" 1
33 1 3 GLY HA2 1 14 ARG QB 3.129 . 4.353 3.097 2.273 3.468 . 0 0 "[ . 1 . 2]" 1
34 1 4 CYS H 1 4 CYS HB2 2.501 . 3.283 2.661 2.383 3.371 0.088 10 0 "[ . 1 . 2]" 1
35 1 4 CYS HB3 1 6 GLY H 3.629 . 5.275 3.986 2.833 4.844 . 0 0 "[ . 1 . 2]" 1
36 1 5 ASN H 1 5 ASN HB2 2.435 . 3.176 2.626 2.418 3.377 0.201 11 0 "[ . 1 . 2]" 1
37 1 5 ASN H 1 5 ASN HB3 3.053 . 4.218 3.755 3.639 4.042 . 0 0 "[ . 1 . 2]" 1
38 1 5 ASN H 1 6 GLY H 2.459 . 3.215 2.464 2.051 2.920 . 0 0 "[ . 1 . 2]" 1
39 1 5 ASN H 1 9 ASN HB3 3.724 . 5.458 3.405 2.316 5.474 0.016 11 0 "[ . 1 . 2]" 1
40 1 5 ASN HA 1 5 ASN HB3 2.548 . 3.359 2.543 2.461 2.621 . 0 0 "[ . 1 . 2]" 1
41 1 5 ASN HA 1 6 GLY H 3.454 . 4.945 2.957 2.600 3.241 . 0 0 "[ . 1 . 2]" 1
42 1 5 ASN HA 1 35 PHE HA 3.639 . 5.294 4.167 2.776 5.158 . 0 0 "[ . 1 . 2]" 1
43 1 5 ASN HA 1 35 PHE QD 3.715 . 5.440 3.572 2.667 4.444 . 0 0 "[ . 1 . 2]" 1
44 1 5 ASN HB2 1 5 ASN HD21 2.513 . 3.302 2.375 2.205 2.982 . 0 0 "[ . 1 . 2]" 1
45 1 5 ASN HB2 1 5 ASN HD22 2.837 . 3.843 3.542 3.462 3.800 . 0 0 "[ . 1 . 2]" 1
46 1 5 ASN HB2 1 6 GLY H 3.361 . 4.773 4.043 3.646 4.399 . 0 0 "[ . 1 . 2]" 1
47 1 5 ASN HB2 1 9 ASN HD22 3.585 . 5.191 3.480 2.335 4.367 . 0 0 "[ . 1 . 2]" 1
48 1 5 ASN HB3 1 5 ASN HD22 3.403 . 4.850 4.015 3.788 4.073 . 0 0 "[ . 1 . 2]" 1
49 1 5 ASN HB3 1 9 ASN HB3 3.565 . 5.154 3.737 2.961 4.604 . 0 0 "[ . 1 . 2]" 1
50 1 5 ASN HB3 1 9 ASN HD21 3.408 . 4.860 3.870 2.593 4.899 0.039 15 0 "[ . 1 . 2]" 1
51 1 6 GLY H 1 6 GLY QA 2.552 . 3.162 2.363 2.252 2.480 . 0 0 "[ . 1 . 2]" 1
52 1 6 GLY H 1 7 PRO HD2 3.409 . 4.862 4.769 4.578 5.006 0.144 7 0 "[ . 1 . 2]" 1
53 1 6 GLY H 1 7 PRO HD3 3.271 . 5.000 4.791 4.359 5.045 0.045 6 0 "[ . 1 . 2]" 1
54 1 6 GLY H 1 10 GLU HG2 3.731 . 5.471 4.238 3.273 5.446 . 0 0 "[ . 1 . 2]" 1
55 1 6 GLY H 1 35 PHE HA 2.980 . 4.090 3.061 2.345 3.680 . 0 0 "[ . 1 . 2]" 1
56 1 6 GLY QA 1 7 PRO HD2 2.561 . 3.381 2.179 2.023 2.406 . 0 0 "[ . 1 . 2]" 1
57 1 6 GLY QA 1 7 PRO HD3 2.376 . 3.082 2.463 2.146 2.635 . 0 0 "[ . 1 . 2]" 1
58 1 6 GLY QA 1 7 PRO HG3 3.371 . 4.792 4.276 4.108 4.330 . 0 0 "[ . 1 . 2]" 1
59 1 6 GLY QA 1 8 TRP H 3.125 . 4.346 3.262 3.038 3.472 . 0 0 "[ . 1 . 2]" 1
60 1 6 GLY QA 1 10 GLU HG2 3.267 . 4.601 4.336 3.476 5.448 0.847 12 2 "[ . -1 + . 2]" 1
61 1 6 GLY QA 1 35 PHE QD 3.163 . 4.413 2.938 2.381 3.261 . 0 0 "[ . 1 . 2]" 1
62 1 6 GLY QA 1 35 PHE QE 3.080 . 4.034 2.615 1.967 2.910 . 0 0 "[ . 1 . 2]" 1
63 1 7 PRO HA 1 7 PRO HB2 2.548 . 3.360 2.794 2.682 2.944 . 0 0 "[ . 1 . 2]" 1
64 1 7 PRO HA 1 7 PRO HB3 2.164 . 2.749 2.274 2.256 2.335 . 0 0 "[ . 1 . 2]" 1
65 1 7 PRO HA 1 7 PRO HD2 3.672 . 5.358 4.050 3.912 4.110 . 0 0 "[ . 1 . 2]" 1
66 1 7 PRO HA 1 7 PRO HD3 3.115 . 4.328 3.426 3.056 3.701 . 0 0 "[ . 1 . 2]" 1
67 1 7 PRO HA 1 8 TRP H 2.682 . 3.581 3.486 3.399 3.526 . 0 0 "[ . 1 . 2]" 1
68 1 7 PRO HA 1 9 ASN H 3.478 . 4.990 3.910 3.711 4.148 . 0 0 "[ . 1 . 2]" 1
69 1 7 PRO HA 1 10 GLU HG3 3.118 . 4.333 2.870 1.987 4.343 0.010 4 0 "[ . 1 . 2]" 1
70 1 7 PRO HB2 1 7 PRO HD2 3.157 . 4.403 3.929 3.271 4.059 . 0 0 "[ . 1 . 2]" 1
71 1 7 PRO HB2 1 7 PRO HD3 3.279 . 4.623 3.908 3.855 3.978 . 0 0 "[ . 1 . 2]" 1
72 1 7 PRO HB2 1 8 TRP H 2.975 . 4.081 3.187 2.600 3.624 . 0 0 "[ . 1 . 2]" 1
73 1 7 PRO HB2 1 8 TRP HD1 3.441 . 4.921 4.856 4.384 5.010 0.089 5 0 "[ . 1 . 2]" 1
74 1 7 PRO HB3 1 8 TRP H 3.006 . 4.135 4.145 3.938 4.273 0.138 9 0 "[ . 1 . 2]" 1
75 1 7 PRO HD2 1 7 PRO HG2 2.431 . 3.170 2.297 2.243 2.328 . 0 0 "[ . 1 . 2]" 1
76 1 7 PRO HD2 1 35 PHE QE 2.788 . 3.760 3.182 2.626 3.732 . 0 0 "[ . 1 . 2]" 1
77 1 7 PRO HD3 1 7 PRO HG2 2.665 . 3.553 2.960 2.767 3.000 . 0 0 "[ . 1 . 2]" 1
78 1 7 PRO HD3 1 7 PRO HG3 2.305 . 2.969 2.303 2.253 2.330 . 0 0 "[ . 1 . 2]" 1
79 1 7 PRO HG2 1 8 TRP H 2.664 . 3.551 2.826 2.097 3.637 0.086 7 0 "[ . 1 . 2]" 1
80 1 7 PRO HG2 1 8 TRP HD1 3.529 . 5.086 3.647 2.206 5.119 0.033 7 0 "[ . 1 . 2]" 1
81 1 7 PRO HG2 1 35 PHE QE 3.587 . 5.196 4.641 3.476 5.216 0.020 6 0 "[ . 1 . 2]" 1
82 1 8 TRP H 1 8 TRP HB3 2.445 . 3.192 2.811 2.505 3.609 0.417 3 0 "[ . 1 . 2]" 1
83 1 8 TRP H 1 9 ASN H 2.256 . 2.892 2.428 2.076 2.636 . 0 0 "[ . 1 . 2]" 1
84 1 8 TRP HB2 1 8 TRP HD1 3.205 . 4.489 3.588 2.613 3.903 . 0 0 "[ . 1 . 2]" 1
85 1 8 TRP HB2 1 9 ASN H 3.501 . 5.033 4.035 3.119 4.434 . 0 0 "[ . 1 . 2]" 1
86 1 8 TRP HB3 1 8 TRP HD1 2.715 . 3.637 3.123 2.774 3.890 0.253 15 0 "[ . 1 . 2]" 1
87 1 8 TRP HB3 1 9 ASN H 3.282 . 4.629 4.230 4.042 4.614 . 0 0 "[ . 1 . 2]" 1
88 1 8 TRP HD1 1 9 ASN HB2 3.482 . 4.997 4.587 3.315 5.037 0.040 13 0 "[ . 1 . 2]" 1
89 1 8 TRP HD1 1 9 ASN HB3 3.069 . 4.246 4.362 3.758 5.002 0.756 20 3 "[ - . * . +]" 1
90 1 9 ASN H 1 9 ASN HB2 2.677 . 3.573 3.267 2.790 3.515 . 0 0 "[ . 1 . 2]" 1
91 1 9 ASN H 1 9 ASN HB3 2.833 . 3.836 2.918 2.657 3.163 . 0 0 "[ . 1 . 2]" 1
92 1 9 ASN H 1 10 GLU H 2.727 . 3.656 2.788 1.785 3.430 0.013 11 0 "[ . 1 . 2]" 1
93 1 9 ASN H 1 10 GLU HG2 3.602 . 5.223 3.931 2.959 4.688 . 0 0 "[ . 1 . 2]" 1
94 1 9 ASN HB2 1 9 ASN HD21 2.773 . 3.734 3.036 2.230 3.527 . 0 0 "[ . 1 . 2]" 1
95 1 9 ASN HB2 1 9 ASN HD22 3.428 . 4.897 3.841 3.480 4.075 . 0 0 "[ . 1 . 2]" 1
96 1 9 ASN HB3 1 9 ASN HD21 3.105 . 4.310 2.379 2.228 3.456 . 0 0 "[ . 1 . 2]" 1
97 1 9 ASN HB3 1 9 ASN HD22 3.526 . 5.080 3.550 3.481 4.048 . 0 0 "[ . 1 . 2]" 1
98 1 9 ASN HB3 1 10 GLU H 3.872 . 5.746 4.251 2.927 4.516 . 0 0 "[ . 1 . 2]" 1
99 1 10 GLU H 1 10 GLU HB2 2.467 . 3.228 3.044 2.394 3.745 0.517 2 1 "[ + . 1 . 2]" 1
100 1 10 GLU H 1 10 GLU HB3 2.902 . 3.955 3.420 2.671 3.741 . 0 0 "[ . 1 . 2]" 1
101 1 10 GLU H 1 10 GLU HG2 3.128 . 4.351 3.174 1.987 3.917 . 0 0 "[ . 1 . 2]" 1
102 1 10 GLU H 1 10 GLU HG3 2.731 . 3.663 2.386 1.832 2.889 . 0 0 "[ . 1 . 2]" 1
103 1 10 GLU HB2 1 10 GLU HG3 2.604 . 3.452 2.582 2.399 3.013 . 0 0 "[ . 1 . 2]" 1
104 1 10 GLU HB2 1 11 ASP H 3.548 . 5.121 3.779 1.937 4.480 0.038 14 0 "[ . 1 . 2]" 1
105 1 10 GLU HB2 1 30 CYS HB2 3.315 . 4.689 3.925 2.544 4.803 0.114 17 0 "[ . 1 . 2]" 1
106 1 10 GLU HB3 1 10 GLU HG2 2.575 . 3.404 2.398 2.288 2.484 . 0 0 "[ . 1 . 2]" 1
107 1 10 GLU HB3 1 10 GLU HG3 2.877 . 3.912 2.901 2.429 3.013 . 0 0 "[ . 1 . 2]" 1
108 1 10 GLU HB3 1 11 ASP H 3.330 . 4.716 3.956 2.800 4.553 . 0 0 "[ . 1 . 2]" 1
109 1 10 GLU HB3 1 30 CYS HB2 2.979 . 4.088 3.385 2.663 4.374 0.286 19 0 "[ . 1 . 2]" 1
110 1 11 ASP H 1 11 ASP HB2 2.710 . 3.628 2.736 2.178 3.263 . 0 0 "[ . 1 . 2]" 1
111 1 11 ASP H 1 11 ASP HB3 2.624 . 3.485 3.051 2.510 3.714 0.229 6 0 "[ . 1 . 2]" 1
112 1 11 ASP HB2 1 14 ARG QB 3.115 . 4.328 3.803 2.080 5.030 0.702 14 1 "[ . 1 +. 2]" 1
113 1 12 ASP H 1 12 ASP HA 2.743 . 3.684 2.797 2.262 2.875 . 0 0 "[ . 1 . 2]" 1
114 1 12 ASP H 1 12 ASP HB2 2.738 . 3.675 2.652 2.395 3.575 . 0 0 "[ . 1 . 2]" 1
115 1 12 ASP H 1 12 ASP HB3 2.338 . 3.021 3.026 2.340 3.713 0.692 10 9 "[ **. * +-* .* **]" 1
116 1 12 ASP H 1 13 LEU H 2.299 . 2.960 2.589 2.001 3.156 0.196 10 0 "[ . 1 . 2]" 1
117 1 12 ASP HA 1 12 ASP HB2 2.615 . 3.470 2.686 2.347 3.029 . 0 0 "[ . 1 . 2]" 1
118 1 12 ASP HA 1 13 LEU H 3.619 . 5.256 3.474 3.370 3.531 . 0 0 "[ . 1 . 2]" 1
119 1 12 ASP HA 1 15 CYS H 2.986 . 4.101 3.765 3.335 4.107 0.006 15 0 "[ . 1 . 2]" 1
120 1 12 ASP HA 1 15 CYS HB2 3.500 . 5.031 3.400 2.591 4.517 . 0 0 "[ . 1 . 2]" 1
121 1 12 ASP HA 1 16 HIS H 3.289 . 4.642 3.976 3.769 4.291 . 0 0 "[ . 1 . 2]" 1
122 1 12 ASP HB2 1 13 LEU H 3.189 . 4.460 3.601 2.670 4.077 . 0 0 "[ . 1 . 2]" 1
123 1 12 ASP HB3 1 13 LEU H 2.755 . 3.703 3.315 2.478 4.169 0.466 20 0 "[ . 1 . 2]" 1
124 1 13 LEU H 1 13 LEU HA 2.541 . 3.348 2.828 2.787 2.863 . 0 0 "[ . 1 . 2]" 1
125 1 13 LEU H 1 13 LEU HB2 2.262 . 2.902 2.146 2.042 2.445 . 0 0 "[ . 1 . 2]" 1
126 1 13 LEU H 1 13 LEU HB3 2.204 . 2.811 2.895 2.575 2.985 0.174 19 0 "[ . 1 . 2]" 1
127 1 13 LEU H 1 13 LEU QD 2.996 . 4.118 3.390 3.257 3.658 . 0 0 "[ . 1 . 2]" 1
128 1 13 LEU H 1 13 LEU MD2 3.325 . 4.707 3.585 3.397 4.028 . 0 0 "[ . 1 . 2]" 1
129 1 13 LEU H 1 14 ARG H 2.404 . 3.126 2.663 2.501 2.873 . 0 0 "[ . 1 . 2]" 1
130 1 13 LEU H 1 15 CYS H 3.507 . 5.044 4.222 3.853 4.557 . 0 0 "[ . 1 . 2]" 1
131 1 13 LEU HA 1 13 LEU HB2 2.883 . 3.922 2.682 2.495 2.747 . 0 0 "[ . 1 . 2]" 1
132 1 13 LEU HA 1 13 LEU HB3 2.361 . 3.058 2.952 2.917 3.018 . 0 0 "[ . 1 . 2]" 1
133 1 13 LEU HA 1 13 LEU MD1 2.302 . 2.964 2.315 2.021 3.280 0.316 3 0 "[ . 1 . 2]" 1
134 1 13 LEU HA 1 14 ARG H 3.301 . 4.663 3.562 3.508 3.592 . 0 0 "[ . 1 . 2]" 1
135 1 13 LEU HA 1 16 HIS H 3.021 . 4.162 3.466 3.272 3.655 . 0 0 "[ . 1 . 2]" 1
136 1 13 LEU HA 1 16 HIS HB2 2.958 . 4.052 3.342 2.745 3.729 . 0 0 "[ . 1 . 2]" 1
137 1 13 LEU HA 1 16 HIS HB3 2.600 . 3.445 2.299 2.133 2.423 . 0 0 "[ . 1 . 2]" 1
138 1 13 LEU HA 1 17 ASN H 3.458 . 4.953 3.897 3.664 4.042 . 0 0 "[ . 1 . 2]" 1
139 1 13 LEU HB2 1 13 LEU MD2 2.276 . 2.923 2.328 2.241 2.615 . 0 0 "[ . 1 . 2]" 1
140 1 13 LEU HB2 1 14 ARG H 2.470 . 3.232 3.355 3.253 3.649 0.417 3 0 "[ . 1 . 2]" 1
141 1 13 LEU HB2 1 17 ASN HD22 4.059 . 6.118 5.352 5.084 5.548 . 0 0 "[ . 1 . 2]" 1
142 1 13 LEU HB3 1 14 ARG H 2.628 . 3.491 2.445 2.224 2.645 . 0 0 "[ . 1 . 2]" 1
143 1 13 LEU QD 1 14 ARG H 3.479 . 4.992 3.611 2.950 3.820 . 0 0 "[ . 1 . 2]" 1
144 1 13 LEU QD 1 16 HIS H 3.723 . 5.456 4.129 3.958 4.273 . 0 0 "[ . 1 . 2]" 1
145 1 13 LEU QD 1 16 HIS HB2 3.667 . 5.348 3.765 3.330 4.036 . 0 0 "[ . 1 . 2]" 1
146 1 13 LEU MD1 1 16 HIS HB3 3.085 . 4.275 2.929 2.398 4.171 . 0 0 "[ . 1 . 2]" 1
147 1 13 LEU MD1 1 16 HIS HD2 3.168 . 4.423 2.650 1.982 3.848 . 0 0 "[ . 1 . 2]" 1
148 1 13 LEU MD1 1 17 ASN H 3.046 . 4.206 3.380 3.143 3.729 . 0 0 "[ . 1 . 2]" 1
149 1 13 LEU MD1 1 17 ASN HD21 2.871 . 3.901 2.696 2.047 2.985 . 0 0 "[ . 1 . 2]" 1
150 1 13 LEU MD1 1 17 ASN HD22 2.632 . 3.498 1.758 1.679 1.913 0.087 18 0 "[ . 1 . 2]" 1
151 1 13 LEU MD2 1 13 LEU HG 1.971 . 2.457 2.125 2.123 2.128 . 0 0 "[ . 1 . 2]" 1
152 1 13 LEU MD2 1 16 HIS HD2 2.771 . 3.731 3.524 2.224 3.819 0.088 18 0 "[ . 1 . 2]" 1
153 1 13 LEU HG 1 17 ASN HD22 2.814 . 3.804 3.909 3.849 4.040 0.236 1 0 "[ . 1 . 2]" 1
154 1 14 ARG H 1 14 ARG HA 2.546 . 3.356 2.788 2.737 2.817 . 0 0 "[ . 1 . 2]" 1
155 1 14 ARG H 1 14 ARG QB 2.085 . 2.628 2.262 1.946 2.510 . 0 0 "[ . 1 . 2]" 1
156 1 14 ARG H 1 14 ARG HD3 2.820 . 3.814 3.873 2.218 4.768 0.954 8 7 "[ *. *+*1 -. * *2]" 1
157 1 14 ARG H 1 14 ARG HG3 2.795 . 3.771 3.629 2.278 4.258 0.487 20 0 "[ . 1 . 2]" 1
158 1 14 ARG H 1 16 HIS H 3.788 . 5.582 4.142 4.042 4.290 . 0 0 "[ . 1 . 2]" 1
159 1 14 ARG HA 1 14 ARG QB 2.221 . 2.838 2.460 2.380 2.528 . 0 0 "[ . 1 . 2]" 1
160 1 14 ARG HA 1 14 ARG HD3 3.137 . 5.000 3.606 1.901 4.590 0.006 20 0 "[ . 1 . 2]" 1
161 1 14 ARG HA 1 14 ARG HG2 2.916 . 3.979 3.211 2.490 3.627 . 0 0 "[ . 1 . 2]" 1
162 1 14 ARG HA 1 14 ARG HG3 2.695 . 3.603 2.824 2.050 3.778 0.175 14 0 "[ . 1 . 2]" 1
163 1 14 ARG HA 1 15 CYS H 3.181 . 4.446 3.559 3.535 3.582 . 0 0 "[ . 1 . 2]" 1
164 1 14 ARG HA 1 17 ASN H 2.966 . 4.066 3.421 3.265 3.661 . 0 0 "[ . 1 . 2]" 1
165 1 14 ARG HA 1 17 ASN HB2 2.722 . 3.648 2.589 2.434 2.739 . 0 0 "[ . 1 . 2]" 1
166 1 14 ARG HA 1 17 ASN HB3 3.017 . 4.155 4.192 4.018 4.287 0.132 17 0 "[ . 1 . 2]" 1
167 1 14 ARG HA 1 17 ASN HD21 2.761 . 3.714 2.685 2.276 3.135 . 0 0 "[ . 1 . 2]" 1
168 1 14 ARG HA 1 17 ASN HD22 3.343 . 4.740 4.027 3.562 4.610 . 0 0 "[ . 1 . 2]" 1
169 1 14 ARG QB 1 14 ARG HE 2.859 . 3.881 2.483 1.925 3.707 . 0 0 "[ . 1 . 2]" 1
170 1 14 ARG QB 1 15 CYS H 2.604 . 3.138 2.481 2.142 2.748 . 0 0 "[ . 1 . 2]" 1
171 1 14 ARG QD 1 14 ARG HG2 2.428 . 3.165 2.255 2.131 2.468 . 0 0 "[ . 1 . 2]" 1
172 1 14 ARG HD2 1 14 ARG HE 2.398 . 3.117 2.772 2.381 2.941 . 0 0 "[ . 1 . 2]" 1
173 1 14 ARG HE 1 14 ARG HG2 2.925 . 3.995 3.202 2.127 3.851 . 0 0 "[ . 1 . 2]" 1
174 1 14 ARG HE 1 14 ARG HG3 2.862 . 3.886 3.070 2.094 3.864 . 0 0 "[ . 1 . 2]" 1
175 1 15 CYS H 1 15 CYS HB2 2.499 . 3.279 2.453 2.286 2.593 . 0 0 "[ . 1 . 2]" 1
176 1 15 CYS H 1 15 CYS HB3 2.352 . 3.044 3.103 2.532 3.550 0.506 19 2 "[- . 1 . +2]" 1
177 1 15 CYS H 1 16 HIS H 2.498 . 3.278 2.706 2.589 2.846 . 0 0 "[ . 1 . 2]" 1
178 1 15 CYS H 1 17 ASN H 3.677 . 5.367 4.201 4.028 4.363 . 0 0 "[ . 1 . 2]" 1
179 1 15 CYS HB2 1 37 CYS QB 2.982 . 4.093 3.350 2.844 3.887 . 0 0 "[ . 1 . 2]" 1
180 1 15 CYS HB3 1 16 HIS H 2.529 . 3.328 3.095 2.388 3.727 0.399 14 0 "[ . 1 . 2]" 1
181 1 15 CYS HB3 1 30 CYS H 3.800 . 5.605 4.880 3.958 6.041 0.436 16 0 "[ . 1 . 2]" 1
182 1 16 HIS H 1 16 HIS HA 2.467 . 3.228 2.786 2.756 2.808 . 0 0 "[ . 1 . 2]" 1
183 1 16 HIS H 1 16 HIS HB2 2.392 . 3.107 2.646 2.356 2.769 . 0 0 "[ . 1 . 2]" 1
184 1 16 HIS H 1 16 HIS HB3 2.396 . 3.114 2.376 2.249 2.626 . 0 0 "[ . 1 . 2]" 1
185 1 16 HIS H 1 17 ASN H 2.574 . 3.402 2.803 2.732 2.909 . 0 0 "[ . 1 . 2]" 1
186 1 16 HIS HA 1 16 HIS HB2 2.308 . 2.974 2.389 2.327 2.520 . 0 0 "[ . 1 . 2]" 1
187 1 16 HIS HA 1 17 ASN H 2.880 . 3.917 3.550 3.536 3.566 . 0 0 "[ . 1 . 2]" 1
188 1 16 HIS HA 1 18 HIS H 3.679 . 5.371 4.526 4.315 4.728 . 0 0 "[ . 1 . 2]" 1
189 1 16 HIS HA 1 19 CYS H 3.203 . 4.486 3.656 3.497 3.876 . 0 0 "[ . 1 . 2]" 1
190 1 16 HIS HA 1 19 CYS HB2 2.851 . 3.867 3.114 2.810 3.307 . 0 0 "[ . 1 . 2]" 1
191 1 16 HIS HA 1 19 CYS HB3 3.401 . 4.847 4.787 4.449 4.901 0.054 13 0 "[ . 1 . 2]" 1
192 1 16 HIS HA 1 27 GLY HA2 2.940 . 4.020 2.741 2.021 3.477 . 0 0 "[ . 1 . 2]" 1
193 1 16 HIS HA 1 28 GLY H 2.538 . 3.343 2.161 1.727 2.518 0.006 20 0 "[ . 1 . 2]" 1
194 1 16 HIS HA 1 28 GLY HA2 3.164 . 4.416 4.306 3.952 4.680 0.264 18 0 "[ . 1 . 2]" 1
195 1 16 HIS HB2 1 16 HIS HD2 3.117 . 4.331 3.805 3.762 3.868 . 0 0 "[ . 1 . 2]" 1
196 1 16 HIS HB2 1 17 ASN H 2.843 . 3.854 3.870 3.709 3.917 0.063 3 0 "[ . 1 . 2]" 1
197 1 16 HIS HB2 1 28 GLY H 3.005 . 4.134 3.008 2.718 3.248 . 0 0 "[ . 1 . 2]" 1
198 1 16 HIS HB3 1 16 HIS HD2 2.847 . 3.860 2.724 2.703 2.778 . 0 0 "[ . 1 . 2]" 1
199 1 16 HIS HB3 1 17 ASN H 2.481 . 3.250 2.509 2.413 2.586 . 0 0 "[ . 1 . 2]" 1
200 1 16 HIS HB3 1 28 GLY H 3.193 . 4.467 4.440 4.162 4.542 0.075 18 0 "[ . 1 . 2]" 1
201 1 16 HIS HD2 1 20 LYS QG 3.610 . 5.239 4.148 3.290 4.724 . 0 0 "[ . 1 . 2]" 1
202 1 16 HIS HE1 1 20 LYS QD 3.099 . 4.300 3.535 3.063 4.219 . 0 0 "[ . 1 . 2]" 1
203 1 16 HIS HE1 1 20 LYS QG 3.376 . 4.801 4.536 2.361 4.887 0.086 12 0 "[ . 1 . 2]" 1
204 1 16 HIS HE1 1 27 GLY HA2 3.572 . 5.167 3.865 3.193 4.395 . 0 0 "[ . 1 . 2]" 1
205 1 16 HIS HE1 1 27 GLY HA3 3.664 . 5.342 4.035 2.853 5.109 . 0 0 "[ . 1 . 2]" 1
206 1 17 ASN H 1 17 ASN HA 2.742 . 3.682 2.801 2.771 2.825 . 0 0 "[ . 1 . 2]" 1
207 1 17 ASN H 1 17 ASN HB2 2.354 . 3.047 2.349 2.222 2.432 . 0 0 "[ . 1 . 2]" 1
208 1 17 ASN H 1 17 ASN HB3 2.614 . 3.468 3.555 3.513 3.580 0.112 18 0 "[ . 1 . 2]" 1
209 1 17 ASN H 1 17 ASN HD21 3.384 . 4.815 3.798 3.705 3.899 . 0 0 "[ . 1 . 2]" 1
210 1 17 ASN H 1 17 ASN HD22 3.910 . 5.821 4.296 4.140 4.477 . 0 0 "[ . 1 . 2]" 1
211 1 17 ASN H 1 18 HIS H 2.482 . 3.252 2.705 2.597 2.863 . 0 0 "[ . 1 . 2]" 1
212 1 17 ASN HA 1 17 ASN HB2 2.759 . 3.711 3.010 2.983 3.023 . 0 0 "[ . 1 . 2]" 1
213 1 17 ASN HA 1 20 LYS H 2.932 . 4.007 3.566 3.019 3.830 . 0 0 "[ . 1 . 2]" 1
214 1 17 ASN HB2 1 17 ASN HD21 2.464 . 3.223 2.258 2.231 2.302 . 0 0 "[ . 1 . 2]" 1
215 1 17 ASN HB2 1 17 ASN HD22 2.804 . 3.787 3.489 3.476 3.506 . 0 0 "[ . 1 . 2]" 1
216 1 17 ASN HB2 1 18 HIS H 2.788 . 3.760 2.649 2.462 2.913 . 0 0 "[ . 1 . 2]" 1
217 1 17 ASN HB3 1 17 ASN HD21 2.518 . 3.310 2.869 2.802 2.912 . 0 0 "[ . 1 . 2]" 1
218 1 17 ASN HB3 1 17 ASN HD22 2.839 . 3.846 3.761 3.731 3.784 . 0 0 "[ . 1 . 2]" 1
219 1 17 ASN HB3 1 18 HIS H 2.895 . 3.943 3.473 3.258 3.669 . 0 0 "[ . 1 . 2]" 1
220 1 18 HIS H 1 18 HIS HA 2.784 . 3.753 2.800 2.762 2.848 . 0 0 "[ . 1 . 2]" 1
221 1 18 HIS H 1 18 HIS HB2 2.478 . 3.245 2.642 2.494 2.731 . 0 0 "[ . 1 . 2]" 1
222 1 18 HIS H 1 18 HIS HB3 2.344 . 3.031 2.426 2.287 2.542 . 0 0 "[ . 1 . 2]" 1
223 1 18 HIS H 1 19 CYS H 2.423 . 3.157 2.762 2.589 3.008 . 0 0 "[ . 1 . 2]" 1
224 1 18 HIS HA 1 18 HIS HB2 2.561 . 3.381 2.407 2.348 2.462 . 0 0 "[ . 1 . 2]" 1
225 1 18 HIS HA 1 19 CYS H 3.212 . 4.501 3.543 3.509 3.562 . 0 0 "[ . 1 . 2]" 1
226 1 18 HIS HB2 1 18 HIS HD2 2.741 . 3.680 3.693 3.167 3.807 0.127 16 0 "[ . 1 . 2]" 1
227 1 18 HIS HB2 1 19 CYS H 2.975 . 4.081 3.888 3.632 4.025 . 0 0 "[ . 1 . 2]" 1
228 1 18 HIS HB3 1 18 HIS HD2 2.748 . 3.692 2.809 2.680 3.894 0.202 4 0 "[ . 1 . 2]" 1
229 1 18 HIS HB3 1 19 CYS H 2.483 . 3.254 2.535 2.147 2.751 . 0 0 "[ . 1 . 2]" 1
230 1 18 HIS HD2 1 19 CYS H 3.072 . 4.251 3.931 3.596 4.453 0.202 4 0 "[ . 1 . 2]" 1
231 1 18 HIS HD2 1 19 CYS HA 3.059 . 4.229 3.843 3.453 4.284 0.055 4 0 "[ . 1 . 2]" 1
232 1 18 HIS HE1 1 22 ILE MD 2.619 . 3.476 3.359 2.858 3.529 0.053 16 0 "[ . 1 . 2]" 1
233 1 19 CYS H 1 19 CYS HA 2.571 . 3.397 2.845 2.764 2.888 . 0 0 "[ . 1 . 2]" 1
234 1 19 CYS H 1 19 CYS HB2 2.320 . 2.993 2.431 2.288 2.529 . 0 0 "[ . 1 . 2]" 1
235 1 19 CYS H 1 19 CYS HB3 2.739 . 3.677 3.585 3.561 3.612 . 0 0 "[ . 1 . 2]" 1
236 1 19 CYS H 1 20 LYS H 2.366 . 3.066 2.600 2.404 2.865 . 0 0 "[ . 1 . 2]" 1
237 1 19 CYS H 1 21 SER H 3.513 . 5.056 3.977 3.876 4.213 . 0 0 "[ . 1 . 2]" 1
238 1 19 CYS H 1 22 ILE MD 3.783 . 5.572 4.599 4.432 4.949 . 0 0 "[ . 1 . 2]" 1
239 1 19 CYS HA 1 19 CYS HB2 2.681 . 3.580 3.014 2.995 3.021 . 0 0 "[ . 1 . 2]" 1
240 1 19 CYS HA 1 19 CYS HB3 2.570 . 3.396 2.492 2.442 2.593 . 0 0 "[ . 1 . 2]" 1
241 1 19 CYS HA 1 20 LYS H 3.018 . 4.156 3.518 3.400 3.588 . 0 0 "[ . 1 . 2]" 1
242 1 19 CYS HA 1 21 SER H 3.370 . 4.789 3.832 3.569 4.203 . 0 0 "[ . 1 . 2]" 1
243 1 19 CYS HA 1 22 ILE HB 3.322 . 4.701 3.090 2.699 3.487 . 0 0 "[ . 1 . 2]" 1
244 1 19 CYS HA 1 22 ILE MD 2.530 . 3.330 2.407 2.174 2.654 . 0 0 "[ . 1 . 2]" 1
245 1 19 CYS HA 1 22 ILE HG12 3.330 . 4.716 4.464 4.091 4.748 0.032 19 0 "[ . 1 . 2]" 1
246 1 19 CYS HA 1 22 ILE HG13 3.121 . 4.339 2.943 2.536 3.265 . 0 0 "[ . 1 . 2]" 1
247 1 19 CYS HA 1 25 TYR QD 3.165 . 4.417 3.978 3.225 4.436 0.019 20 0 "[ . 1 . 2]" 1
248 1 19 CYS HB2 1 20 LYS H 2.555 . 3.371 2.947 2.609 3.235 . 0 0 "[ . 1 . 2]" 1
249 1 19 CYS HB2 1 25 TYR HB2 3.420 . 4.882 4.417 3.932 4.753 . 0 0 "[ . 1 . 2]" 1
250 1 19 CYS HB2 1 25 TYR HB3 3.284 . 4.632 4.074 3.708 4.345 . 0 0 "[ . 1 . 2]" 1
251 1 19 CYS HB2 1 27 GLY H 3.611 . 5.241 3.783 2.651 4.483 . 0 0 "[ . 1 . 2]" 1
252 1 19 CYS HB2 1 27 GLY HA2 3.291 . 4.645 3.130 2.230 4.443 . 0 0 "[ . 1 . 2]" 1
253 1 19 CYS HB2 1 28 GLY H 3.565 . 5.154 3.711 3.266 4.262 . 0 0 "[ . 1 . 2]" 1
254 1 19 CYS HB2 1 28 GLY HA2 3.237 . 4.547 4.018 3.588 4.520 . 0 0 "[ . 1 . 2]" 1
255 1 19 CYS HB3 1 20 LYS H 2.929 . 4.001 3.855 3.557 4.046 0.045 17 0 "[ . 1 . 2]" 1
256 1 19 CYS HB3 1 25 TYR HB2 2.938 . 4.017 2.963 2.377 3.354 . 0 0 "[ . 1 . 2]" 1
257 1 19 CYS HB3 1 25 TYR HB3 2.730 . 3.662 2.621 2.199 2.995 . 0 0 "[ . 1 . 2]" 1
258 1 19 CYS HB3 1 25 TYR QD 3.414 . 4.871 3.935 3.331 4.172 . 0 0 "[ . 1 . 2]" 1
259 1 19 CYS HB3 1 27 GLY H 3.273 . 4.612 3.510 2.460 3.972 . 0 0 "[ . 1 . 2]" 1
260 1 19 CYS HB3 1 27 GLY HA2 3.488 . 5.009 4.167 3.492 5.013 0.004 10 0 "[ . 1 . 2]" 1
261 1 19 CYS HB3 1 28 GLY H 3.614 . 5.246 4.918 4.605 5.297 0.051 16 0 "[ . 1 . 2]" 1
262 1 19 CYS HB3 1 39 CYS HA 3.301 . 4.663 3.270 2.875 4.378 . 0 0 "[ . 1 . 2]" 1
263 1 19 CYS HB3 1 39 CYS HB2 3.191 . 4.464 3.811 3.648 4.362 . 0 0 "[ . 1 . 2]" 1
264 1 19 CYS HB3 1 39 CYS HB3 2.587 . 3.423 2.225 2.001 2.926 . 0 0 "[ . 1 . 2]" 1
265 1 19 CYS HB3 1 40 TYR H 3.161 . 4.410 3.712 3.377 4.427 0.017 16 0 "[ . 1 . 2]" 1
266 1 20 LYS H 1 20 LYS HA 2.411 . 3.138 2.864 2.833 2.894 . 0 0 "[ . 1 . 2]" 1
267 1 20 LYS H 1 20 LYS QB 2.195 . 2.797 2.472 2.287 2.743 . 0 0 "[ . 1 . 2]" 1
268 1 20 LYS H 1 20 LYS QG 2.547 . 3.358 2.369 1.958 2.659 . 0 0 "[ . 1 . 2]" 1
269 1 20 LYS H 1 21 SER H 2.396 . 3.114 2.491 2.372 2.607 . 0 0 "[ . 1 . 2]" 1
270 1 20 LYS HA 1 20 LYS QB 2.304 . 2.967 2.246 2.160 2.433 . 0 0 "[ . 1 . 2]" 1
271 1 20 LYS HA 1 20 LYS QG 2.766 . 3.722 3.096 2.334 3.468 . 0 0 "[ . 1 . 2]" 1
272 1 20 LYS HA 1 21 SER H 3.093 . 4.289 3.403 3.301 3.498 . 0 0 "[ . 1 . 2]" 1
273 1 20 LYS HA 1 22 ILE H 3.026 . 4.171 3.579 3.262 3.896 . 0 0 "[ . 1 . 2]" 1
274 1 20 LYS HE3 1 20 LYS HG2 2.707 . 3.623 3.037 2.416 3.845 0.222 10 0 "[ . 1 . 2]" 1
275 1 20 LYS HE3 1 20 LYS HG3 2.670 . 3.561 3.013 2.358 3.682 0.121 19 0 "[ . 1 . 2]" 1
276 1 20 LYS HG3 1 21 SER H 3.241 . 4.554 3.573 2.750 5.195 0.641 17 2 "[ - . 1 . + 2]" 1
277 1 21 SER H 1 21 SER HA 2.602 . 3.448 2.878 2.813 2.913 . 0 0 "[ . 1 . 2]" 1
278 1 21 SER H 1 21 SER HB2 2.664 . 3.551 2.646 2.455 3.610 0.059 2 0 "[ . 1 . 2]" 1
279 1 21 SER H 1 21 SER HB3 2.877 . 3.912 3.069 2.448 3.645 . 0 0 "[ . 1 . 2]" 1
280 1 21 SER H 1 22 ILE H 2.242 . 2.871 2.396 2.250 2.612 . 0 0 "[ . 1 . 2]" 1
281 1 21 SER H 1 22 ILE HG13 3.429 . 4.899 3.708 3.437 4.124 . 0 0 "[ . 1 . 2]" 1
282 1 21 SER HA 1 21 SER HB2 2.845 . 3.857 2.745 2.458 3.034 . 0 0 "[ . 1 . 2]" 1
283 1 21 SER HA 1 21 SER HB3 2.815 . 3.805 2.703 2.305 3.034 . 0 0 "[ . 1 . 2]" 1
284 1 21 SER HA 1 22 ILE H 2.666 . 3.554 3.355 3.189 3.471 . 0 0 "[ . 1 . 2]" 1
285 1 21 SER HB2 1 22 ILE H 3.516 . 5.061 3.751 3.109 4.302 . 0 0 "[ . 1 . 2]" 1
286 1 22 ILE H 1 22 ILE HA 2.576 . 3.405 2.924 2.881 2.943 . 0 0 "[ . 1 . 2]" 1
287 1 22 ILE H 1 22 ILE HB 2.240 . 2.867 2.590 2.506 2.716 . 0 0 "[ . 1 . 2]" 1
288 1 22 ILE H 1 22 ILE MD 3.028 . 4.174 3.758 3.602 3.941 . 0 0 "[ . 1 . 2]" 1
289 1 22 ILE H 1 22 ILE HG12 2.874 . 3.906 3.637 3.433 3.849 . 0 0 "[ . 1 . 2]" 1
290 1 22 ILE H 1 22 ILE HG13 2.501 . 3.283 2.417 2.205 2.699 . 0 0 "[ . 1 . 2]" 1
291 1 22 ILE H 1 22 ILE MG 2.804 . 3.787 3.813 3.776 3.870 0.083 18 0 "[ . 1 . 2]" 1
292 1 22 ILE H 1 23 LYS H 3.154 . 4.397 4.384 4.181 4.491 0.094 6 0 "[ . 1 . 2]" 1
293 1 22 ILE HA 1 22 ILE MD 2.978 . 4.086 3.875 3.836 3.917 . 0 0 "[ . 1 . 2]" 1
294 1 22 ILE HA 1 22 ILE HG12 2.491 . 3.267 2.622 2.535 2.705 . 0 0 "[ . 1 . 2]" 1
295 1 22 ILE HA 1 22 ILE HG13 2.591 . 3.430 3.097 3.025 3.152 . 0 0 "[ . 1 . 2]" 1
296 1 22 ILE HA 1 22 ILE MG 2.271 . 2.915 2.350 2.299 2.418 . 0 0 "[ . 1 . 2]" 1
297 1 22 ILE HA 1 23 LYS H 1.921 . 2.382 2.168 2.140 2.225 . 0 0 "[ . 1 . 2]" 1
298 1 22 ILE HB 1 22 ILE MD 2.338 . 3.021 2.413 2.382 2.431 . 0 0 "[ . 1 . 2]" 1
299 1 22 ILE HB 1 22 ILE HG12 2.728 . 3.659 3.027 3.024 3.030 . 0 0 "[ . 1 . 2]" 1
300 1 22 ILE HB 1 22 ILE HG13 2.453 . 3.205 2.485 2.462 2.506 . 0 0 "[ . 1 . 2]" 1
301 1 22 ILE HB 1 22 ILE MG 2.102 . 2.654 2.129 2.127 2.131 . 0 0 "[ . 1 . 2]" 1
302 1 22 ILE HB 1 23 LYS H 3.152 . 4.394 4.171 3.964 4.286 . 0 0 "[ . 1 . 2]" 1
303 1 22 ILE HB 1 25 TYR H 3.376 . 4.801 4.048 3.607 4.819 0.018 3 0 "[ . 1 . 2]" 1
304 1 22 ILE HB 1 25 TYR HB2 3.000 . 4.125 2.978 2.532 3.389 . 0 0 "[ . 1 . 2]" 1
305 1 22 ILE HB 1 25 TYR QD 2.228 . 2.848 2.035 1.907 2.258 . 0 0 "[ . 1 . 2]" 1
306 1 22 ILE HB 1 25 TYR QE 3.128 . 4.351 3.853 3.494 4.160 . 0 0 "[ . 1 . 2]" 1
307 1 22 ILE MD 1 22 ILE HG12 2.133 . 2.702 2.119 2.117 2.121 . 0 0 "[ . 1 . 2]" 1
308 1 22 ILE MD 1 22 ILE HG13 2.193 . 2.794 2.121 2.119 2.123 . 0 0 "[ . 1 . 2]" 1
309 1 22 ILE MD 1 22 ILE MG 2.018 . 2.527 1.937 1.899 1.974 . 0 0 "[ . 1 . 2]" 1
310 1 22 ILE MD 1 23 LYS H 3.660 . 5.334 5.218 5.080 5.362 0.028 18 0 "[ . 1 . 2]" 1
311 1 22 ILE MD 1 25 TYR QD 2.761 . 3.714 3.120 2.758 3.457 . 0 0 "[ . 1 . 2]" 1
312 1 22 ILE MD 1 25 TYR QE 2.565 . 3.387 3.393 3.206 3.532 0.145 12 0 "[ . 1 . 2]" 1
313 1 22 ILE HG12 1 23 LYS H 3.346 . 4.745 4.581 4.422 4.735 . 0 0 "[ . 1 . 2]" 1
314 1 22 ILE MG 1 23 LYS H 2.345 . 3.032 2.769 2.492 3.030 . 0 0 "[ . 1 . 2]" 1
315 1 22 ILE MG 1 24 GLY H 3.594 . 5.209 4.836 4.621 4.995 . 0 0 "[ . 1 . 2]" 1
316 1 22 ILE MG 1 25 TYR H 3.238 . 4.548 3.836 3.485 4.479 . 0 0 "[ . 1 . 2]" 1
317 1 22 ILE MG 1 25 TYR QD 2.397 . 3.115 2.272 2.076 2.632 . 0 0 "[ . 1 . 2]" 1
318 1 22 ILE MG 1 25 TYR QE 2.446 . 3.194 2.384 1.989 2.919 . 0 0 "[ . 1 . 2]" 1
319 1 23 LYS H 1 23 LYS HA 2.391 . 3.106 2.806 2.768 2.883 . 0 0 "[ . 1 . 2]" 1
320 1 23 LYS H 1 23 LYS HB2 2.310 . 2.977 2.454 2.231 2.900 . 0 0 "[ . 1 . 2]" 1
321 1 23 LYS H 1 23 LYS HB3 2.157 . 2.738 2.605 2.306 2.850 0.112 20 0 "[ . 1 . 2]" 1
322 1 23 LYS H 1 23 LYS HG2 3.018 . 4.156 4.442 4.253 4.555 0.399 20 0 "[ . 1 . 2]" 1
323 1 23 LYS H 1 23 LYS HG3 3.120 . 5.000 4.343 4.180 4.550 . 0 0 "[ . 1 . 2]" 1
324 1 23 LYS HA 1 23 LYS HB2 2.503 . 3.286 2.499 2.341 2.643 . 0 0 "[ . 1 . 2]" 1
325 1 23 LYS HA 1 23 LYS HB3 2.444 . 3.191 3.002 2.978 3.013 . 0 0 "[ . 1 . 2]" 1
326 1 23 LYS HA 1 23 LYS HG2 2.706 . 3.621 3.069 2.823 3.391 . 0 0 "[ . 1 . 2]" 1
327 1 23 LYS HA 1 23 LYS HG3 3.272 . 4.610 2.509 2.380 2.750 . 0 0 "[ . 1 . 2]" 1
328 1 23 LYS HA 1 24 GLY H 1.943 . 2.415 2.144 2.108 2.178 . 0 0 "[ . 1 . 2]" 1
329 1 23 LYS HA 1 25 TYR H 2.914 . 3.975 3.400 3.126 3.751 . 0 0 "[ . 1 . 2]" 1
330 1 23 LYS HB2 1 23 LYS QE 2.632 . 3.498 2.521 1.950 4.021 0.523 15 1 "[ . 1 + 2]" 1
331 1 23 LYS HB2 1 24 GLY H 2.826 . 3.824 4.173 3.938 4.372 0.548 20 4 "[ *. 1 *.- +]" 1
332 1 23 LYS HB3 1 24 GLY H 3.151 . 4.392 4.017 3.887 4.224 . 0 0 "[ . 1 . 2]" 1
333 1 23 LYS QE 1 23 LYS HG3 3.237 . 4.547 2.909 2.188 3.501 . 0 0 "[ . 1 . 2]" 1
334 1 23 LYS HG2 1 24 GLY H 3.006 . 4.135 2.960 2.678 3.258 . 0 0 "[ . 1 . 2]" 1
335 1 23 LYS HG3 1 24 GLY H 3.089 . 4.282 3.061 2.529 3.515 . 0 0 "[ . 1 . 2]" 1
336 1 24 GLY H 1 24 GLY HA2 2.317 . 2.988 2.419 2.384 2.462 . 0 0 "[ . 1 . 2]" 1
337 1 24 GLY H 1 24 GLY HA3 2.574 . 3.402 2.946 2.935 2.954 . 0 0 "[ . 1 . 2]" 1
338 1 24 GLY H 1 25 TYR H 2.251 . 2.884 2.556 2.217 2.916 0.032 8 0 "[ . 1 . 2]" 1
339 1 25 TYR H 1 25 TYR HB2 2.276 . 2.923 2.636 2.442 2.750 . 0 0 "[ . 1 . 2]" 1
340 1 25 TYR H 1 25 TYR HB3 2.589 . 5.000 3.759 3.635 3.842 . 0 0 "[ . 1 . 2]" 1
341 1 25 TYR H 1 25 TYR QD 2.761 . 3.714 3.236 2.847 3.526 . 0 0 "[ . 1 . 2]" 1
342 1 25 TYR HB2 1 25 TYR QD 2.454 . 3.207 2.291 2.272 2.325 . 0 0 "[ . 1 . 2]" 1
343 1 25 TYR HB2 1 26 LYS H 3.270 . 4.607 3.710 3.401 3.981 . 0 0 "[ . 1 . 2]" 1
344 1 25 TYR HB2 1 39 CYS HB3 3.115 . 4.328 3.306 3.037 3.958 . 0 0 "[ . 1 . 2]" 1
345 1 25 TYR HB2 1 40 TYR H 3.780 . 5.566 4.862 4.400 5.355 . 0 0 "[ . 1 . 2]" 1
346 1 25 TYR HB3 1 25 TYR QD 2.546 . 3.356 2.574 2.506 2.650 . 0 0 "[ . 1 . 2]" 1
347 1 25 TYR HB3 1 26 LYS H 2.672 . 3.564 2.620 2.276 2.948 . 0 0 "[ . 1 . 2]" 1
348 1 25 TYR HB3 1 27 GLY H 2.573 . 3.400 2.867 2.540 3.212 . 0 0 "[ . 1 . 2]" 1
349 1 25 TYR HB3 1 39 CYS HB2 3.403 . 4.851 3.923 3.362 4.350 . 0 0 "[ . 1 . 2]" 1
350 1 25 TYR HB3 1 39 CYS HB3 2.748 . 3.692 2.449 2.071 2.886 . 0 0 "[ . 1 . 2]" 1
351 1 25 TYR HB3 1 40 TYR H 2.920 . 3.986 3.172 2.716 3.610 . 0 0 "[ . 1 . 2]" 1
352 1 25 TYR QD 1 26 LYS H 3.360 . 4.771 3.806 3.608 4.091 . 0 0 "[ . 1 . 2]" 1
353 1 25 TYR QD 1 39 CYS HB2 3.220 . 4.516 3.468 3.131 3.847 . 0 0 "[ . 1 . 2]" 1
354 1 25 TYR QD 1 39 CYS HB3 2.902 . 3.955 3.094 2.930 3.350 . 0 0 "[ . 1 . 2]" 1
355 1 25 TYR QE 1 39 CYS HB2 3.240 . 4.553 3.522 3.289 3.837 . 0 0 "[ . 1 . 2]" 1
356 1 25 TYR QE 1 39 CYS HB3 3.244 . 4.559 4.096 3.799 4.406 . 0 0 "[ . 1 . 2]" 1
357 1 26 LYS H 1 26 LYS HB2 3.060 . 4.230 3.673 2.443 3.893 . 0 0 "[ . 1 . 2]" 1
358 1 26 LYS H 1 26 LYS QD 2.790 . 3.763 2.629 1.800 3.683 0.017 12 0 "[ . 1 . 2]" 1
359 1 26 LYS H 1 26 LYS QG 2.620 . 3.478 2.339 1.842 2.984 . 0 0 "[ . 1 . 2]" 1
360 1 26 LYS H 1 27 GLY H 2.065 . 2.598 1.964 1.787 2.322 . 0 0 "[ . 1 . 2]" 1
361 1 26 LYS H 1 40 TYR H 3.487 . 5.007 3.777 3.402 4.171 . 0 0 "[ . 1 . 2]" 1
362 1 26 LYS HA 1 26 LYS HB2 2.716 . 3.638 2.560 2.379 2.993 . 0 0 "[ . 1 . 2]" 1
363 1 26 LYS HA 1 26 LYS QD 3.000 . 4.125 3.679 2.451 4.168 0.043 5 0 "[ . 1 . 2]" 1
364 1 26 LYS HA 1 26 LYS QG 2.972 . 4.076 3.382 2.433 3.535 . 0 0 "[ . 1 . 2]" 1
365 1 26 LYS HA 1 27 GLY H 3.159 . 4.407 3.326 2.894 3.504 . 0 0 "[ . 1 . 2]" 1
366 1 26 LYS HB2 1 27 GLY H 3.170 . 4.426 4.021 2.980 4.429 0.003 18 0 "[ . 1 . 2]" 1
367 1 26 LYS HB2 1 40 TYR QD 3.419 . 4.880 4.706 2.926 5.704 0.824 9 1 "[ . +1 . 2]" 1
368 1 26 LYS HB2 1 40 TYR QE 3.049 . 4.211 4.013 1.992 4.363 0.152 12 0 "[ . 1 . 2]" 1
369 1 26 LYS QD 1 40 TYR QD 3.285 . 4.634 2.997 2.044 4.373 . 0 0 "[ . 1 . 2]" 1
370 1 26 LYS QE 1 40 TYR QE 3.036 . 4.188 3.660 1.920 4.253 0.065 20 0 "[ . 1 . 2]" 1
371 1 26 LYS QG 1 40 TYR QD 2.917 . 3.981 2.472 1.840 3.736 0.013 18 0 "[ . 1 . 2]" 1
372 1 26 LYS QG 1 40 TYR QE 2.794 . 3.770 2.710 1.762 3.637 0.056 9 0 "[ . 1 . 2]" 1
373 1 27 GLY H 1 27 GLY HA2 2.692 . 3.598 2.834 2.574 2.946 . 0 0 "[ . 1 . 2]" 1
374 1 27 GLY H 1 27 GLY HA3 2.639 . 3.509 2.754 2.581 2.940 . 0 0 "[ . 1 . 2]" 1
375 1 27 GLY H 1 40 TYR H 2.687 . 3.589 3.102 2.857 3.633 0.044 12 0 "[ . 1 . 2]" 1
376 1 27 GLY HA2 1 28 GLY H 2.438 . 3.181 2.530 2.377 2.835 . 0 0 "[ . 1 . 2]" 1
377 1 27 GLY HA3 1 28 GLY H 2.190 . 2.789 2.589 2.323 2.723 . 0 0 "[ . 1 . 2]" 1
378 1 27 GLY HA3 1 40 TYR QE 3.178 . 4.440 2.849 2.141 3.452 . 0 0 "[ . 1 . 2]" 1
379 1 28 GLY H 1 40 TYR QE 2.837 . 3.843 3.522 3.106 3.891 0.048 18 0 "[ . 1 . 2]" 1
380 1 28 GLY HA2 1 29 TYR H 3.002 . 4.128 2.314 2.136 2.503 . 0 0 "[ . 1 . 2]" 1
381 1 28 GLY HA2 1 39 CYS HA 3.477 . 4.988 2.281 1.963 2.619 0.003 16 0 "[ . 1 . 2]" 1
382 1 29 TYR H 1 29 TYR HB3 3.237 . 4.546 3.391 2.960 3.547 . 0 0 "[ . 1 . 2]" 1
383 1 29 TYR H 1 29 TYR QD 2.845 . 3.857 2.839 2.030 3.474 . 0 0 "[ . 1 . 2]" 1
384 1 29 TYR H 1 29 TYR QE 3.839 . 5.681 4.273 3.905 4.631 . 0 0 "[ . 1 . 2]" 1
385 1 29 TYR H 1 38 LYS H 2.700 . 3.611 2.973 2.475 3.390 . 0 0 "[ . 1 . 2]" 1
386 1 29 TYR H 1 38 LYS HB2 3.338 . 4.731 4.760 4.515 4.897 0.166 14 0 "[ . 1 . 2]" 1
387 1 29 TYR H 1 38 LYS HB3 2.964 . 4.062 3.657 3.233 4.109 0.047 5 0 "[ . 1 . 2]" 1
388 1 29 TYR H 1 39 CYS HA 4.145 . 6.293 3.870 3.515 4.290 . 0 0 "[ . 1 . 2]" 1
389 1 29 TYR HB2 1 29 TYR QD 2.399 . 3.119 2.412 2.270 2.575 . 0 0 "[ . 1 . 2]" 1
390 1 29 TYR HB2 1 30 CYS H 2.481 . 3.250 2.652 2.305 2.991 . 0 0 "[ . 1 . 2]" 1
391 1 29 TYR HB3 1 29 TYR QD 2.358 . 3.053 2.441 2.287 2.684 . 0 0 "[ . 1 . 2]" 1
392 1 29 TYR HB3 1 30 CYS H 2.922 . 3.989 3.849 3.633 4.053 0.064 5 0 "[ . 1 . 2]" 1
393 1 29 TYR QD 1 30 CYS H 3.220 . 4.516 3.730 3.196 4.328 . 0 0 "[ . 1 . 2]" 1
394 1 29 TYR QD 1 31 ALA MB 2.920 . 3.986 2.876 2.110 3.799 . 0 0 "[ . 1 . 2]" 1
395 1 29 TYR QD 1 38 LYS HB2 3.635 . 5.287 4.744 4.283 5.016 . 0 0 "[ . 1 . 2]" 1
396 1 29 TYR QD 1 38 LYS HB3 3.311 . 4.681 3.669 3.308 4.085 . 0 0 "[ . 1 . 2]" 1
397 1 29 TYR QE 1 31 ALA MB 2.532 . 3.333 2.416 1.884 3.118 . 0 0 "[ . 1 . 2]" 1
398 1 29 TYR QE 1 38 LYS HB2 3.059 . 4.229 4.225 3.982 4.302 0.073 20 0 "[ . 1 . 2]" 1
399 1 29 TYR QE 1 38 LYS HB3 2.858 . 3.879 3.061 2.721 3.422 . 0 0 "[ . 1 . 2]" 1
400 1 29 TYR QE 1 38 LYS QE 3.630 . 5.277 2.947 1.963 4.444 0.020 17 0 "[ . 1 . 2]" 1
401 1 30 CYS H 1 30 CYS HA 2.988 . 4.104 2.870 2.830 2.892 . 0 0 "[ . 1 . 2]" 1
402 1 30 CYS H 1 30 CYS HB2 2.322 . 2.996 2.676 2.340 3.126 0.130 14 0 "[ . 1 . 2]" 1
403 1 30 CYS H 1 30 CYS HB3 2.814 . 3.804 3.511 2.791 3.639 . 0 0 "[ . 1 . 2]" 1
404 1 30 CYS H 1 31 ALA H 3.786 . 5.578 4.289 4.163 4.469 . 0 0 "[ . 1 . 2]" 1
405 1 30 CYS HA 1 30 CYS HB2 2.714 . 3.635 2.966 2.604 3.029 . 0 0 "[ . 1 . 2]" 1
406 1 30 CYS HA 1 30 CYS HB3 2.430 . 3.168 2.435 2.238 2.998 . 0 0 "[ . 1 . 2]" 1
407 1 30 CYS HA 1 31 ALA H 2.141 . 2.714 2.156 2.101 2.197 . 0 0 "[ . 1 . 2]" 1
408 1 30 CYS HA 1 31 ALA MB 3.418 . 4.878 4.054 3.893 4.115 . 0 0 "[ . 1 . 2]" 1
409 1 30 CYS HA 1 37 CYS HA 3.898 . 5.797 2.519 2.034 3.038 . 0 0 "[ . 1 . 2]" 1
410 1 30 CYS HA 1 38 LYS H 3.118 . 4.334 3.432 2.788 3.884 . 0 0 "[ . 1 . 2]" 1
411 1 30 CYS HB2 1 31 ALA H 3.210 . 4.498 4.310 4.024 4.453 . 0 0 "[ . 1 . 2]" 1
412 1 30 CYS HB2 1 35 PHE HA 3.586 . 5.194 5.295 5.216 5.367 0.173 3 0 "[ . 1 . 2]" 1
413 1 30 CYS HB3 1 31 ALA H 2.879 . 3.915 3.844 3.513 4.004 0.089 14 0 "[ . 1 . 2]" 1
414 1 30 CYS HB3 1 34 GLY HA2 2.948 . 4.034 2.704 2.363 3.318 . 0 0 "[ . 1 . 2]" 1
415 1 30 CYS HB3 1 35 PHE HA 3.409 . 4.862 3.866 3.521 4.995 0.133 9 0 "[ . 1 . 2]" 1
416 1 31 ALA H 1 31 ALA MB 2.205 . 2.813 2.385 2.276 2.575 . 0 0 "[ . 1 . 2]" 1
417 1 31 ALA H 1 34 GLY H 3.690 . 5.392 4.444 3.937 5.274 . 0 0 "[ . 1 . 2]" 1
418 1 31 ALA H 1 36 VAL H 2.864 . 3.889 3.583 2.930 3.987 0.098 5 0 "[ . 1 . 2]" 1
419 1 31 ALA H 1 36 VAL HB 3.136 . 4.365 3.546 2.982 3.992 . 0 0 "[ . 1 . 2]" 1
420 1 31 ALA H 1 36 VAL MG1 3.254 . 4.577 4.049 3.643 4.280 . 0 0 "[ . 1 . 2]" 1
421 1 31 ALA H 1 36 VAL MG2 3.644 . 5.304 4.808 4.369 5.088 . 0 0 "[ . 1 . 2]" 1
422 1 31 ALA H 1 37 CYS HA 4.581 . 7.204 3.426 2.749 3.950 . 0 0 "[ . 1 . 2]" 1
423 1 31 ALA H 1 38 LYS H 3.138 . 4.369 3.072 2.762 3.497 . 0 0 "[ . 1 . 2]" 1
424 1 31 ALA H 1 38 LYS HB2 3.359 . 4.769 3.803 3.068 4.770 0.001 14 0 "[ . 1 . 2]" 1
425 1 31 ALA H 1 38 LYS HB3 3.513 . 5.056 4.423 3.860 5.146 0.090 5 0 "[ . 1 . 2]" 1
426 1 31 ALA MB 1 32 LYS H 2.060 . 2.591 1.912 1.810 2.043 . 0 0 "[ . 1 . 2]" 1
427 1 31 ALA MB 1 38 LYS H 3.073 . 4.253 3.430 2.763 3.979 . 0 0 "[ . 1 . 2]" 1
428 1 32 LYS H 1 32 LYS HA 2.083 . 2.625 2.474 2.260 2.806 0.181 4 0 "[ . 1 . 2]" 1
429 1 32 LYS H 1 32 LYS HB2 2.524 . 3.320 3.035 2.429 3.471 0.151 15 0 "[ . 1 . 2]" 1
430 1 32 LYS H 1 32 LYS HB3 2.737 . 5.000 3.815 3.565 4.075 . 0 0 "[ . 1 . 2]" 1
431 1 32 LYS H 1 32 LYS HD3 3.396 . 4.837 3.703 2.890 4.632 . 0 0 "[ . 1 . 2]" 1
432 1 32 LYS H 1 34 GLY H 3.398 . 4.842 3.885 3.579 4.769 . 0 0 "[ . 1 . 2]" 1
433 1 32 LYS H 1 36 VAL HB 3.547 . 5.119 3.769 2.312 4.785 . 0 0 "[ . 1 . 2]" 1
434 1 32 LYS HA 1 32 LYS QG 2.686 . 3.588 2.845 2.393 3.092 . 0 0 "[ . 1 . 2]" 1
435 1 32 LYS HA 1 33 GLY H 2.165 . 2.751 2.429 2.111 2.933 0.182 18 0 "[ . 1 . 2]" 1
436 1 32 LYS HB2 1 33 GLY H 3.370 . 4.789 4.324 2.813 4.621 . 0 0 "[ . 1 . 2]" 1
437 1 32 LYS HB2 1 35 PHE H 3.673 . 5.359 4.240 3.312 5.424 0.065 20 0 "[ . 1 . 2]" 1
438 1 32 LYS HB3 1 33 GLY H 3.297 . 4.656 3.957 1.776 4.421 0.162 18 0 "[ . 1 . 2]" 1
439 1 32 LYS HB3 1 36 VAL MG2 2.794 . 3.769 2.991 2.057 3.573 . 0 0 "[ . 1 . 2]" 1
440 1 32 LYS HE2 1 32 LYS HG3 2.727 . 3.657 3.167 2.430 3.795 0.138 12 0 "[ . 1 . 2]" 1
441 1 32 LYS HE3 1 32 LYS HG3 2.697 . 3.606 3.037 2.280 3.730 0.124 19 0 "[ . 1 . 2]" 1
442 1 32 LYS QG 1 36 VAL MG1 2.567 . 3.391 3.242 2.798 3.465 0.074 8 0 "[ . 1 . 2]" 1
443 1 32 LYS QG 1 36 VAL MG2 2.898 . 3.948 2.885 2.148 3.970 0.022 6 0 "[ . 1 . 2]" 1
444 1 33 GLY H 1 33 GLY HA2 2.220 . 2.836 2.351 2.289 2.747 . 0 0 "[ . 1 . 2]" 1
445 1 33 GLY H 1 33 GLY HA3 2.620 . 3.478 2.860 2.297 2.944 . 0 0 "[ . 1 . 2]" 1
446 1 33 GLY H 1 34 GLY H 2.430 . 3.168 2.578 2.337 2.833 . 0 0 "[ . 1 . 2]" 1
447 1 33 GLY HA3 1 34 GLY H 3.149 . 4.389 3.238 2.999 3.395 . 0 0 "[ . 1 . 2]" 1
448 1 33 GLY HA3 1 35 PHE QD 3.325 . 4.707 2.667 2.104 3.913 . 0 0 "[ . 1 . 2]" 1
449 1 34 GLY H 1 34 GLY HA2 2.523 . 3.318 2.343 2.304 2.522 . 0 0 "[ . 1 . 2]" 1
450 1 34 GLY H 1 34 GLY HA3 2.366 . 3.066 2.899 2.853 2.951 . 0 0 "[ . 1 . 2]" 1
451 1 35 PHE H 1 35 PHE HB2 2.374 . 3.078 2.575 2.419 2.785 . 0 0 "[ . 1 . 2]" 1
452 1 35 PHE H 1 35 PHE HB3 2.893 . 3.939 3.730 3.642 3.865 . 0 0 "[ . 1 . 2]" 1
453 1 35 PHE H 1 36 VAL MG2 3.058 . 4.227 3.569 3.019 3.990 . 0 0 "[ . 1 . 2]" 1
454 1 35 PHE HA 1 35 PHE HB3 2.683 . 3.583 2.505 2.401 2.584 . 0 0 "[ . 1 . 2]" 1
455 1 35 PHE HA 1 35 PHE QD 2.607 . 3.457 2.965 2.525 3.126 . 0 0 "[ . 1 . 2]" 1
456 1 35 PHE HA 1 36 VAL H 3.056 . 4.223 3.467 3.136 3.559 . 0 0 "[ . 1 . 2]" 1
457 1 35 PHE HB2 1 35 PHE QD 2.222 . 2.839 2.398 2.249 2.559 . 0 0 "[ . 1 . 2]" 1
458 1 35 PHE HB2 1 36 VAL H 2.894 . 3.941 2.901 2.328 3.825 . 0 0 "[ . 1 . 2]" 1
459 1 35 PHE HB2 1 36 VAL MG2 2.739 . 3.677 2.867 2.705 3.302 . 0 0 "[ . 1 . 2]" 1
460 1 35 PHE HB3 1 35 PHE QD 2.282 . 2.933 2.382 2.275 2.605 . 0 0 "[ . 1 . 2]" 1
461 1 35 PHE HB3 1 36 VAL H 3.270 . 4.606 3.808 3.325 4.349 . 0 0 "[ . 1 . 2]" 1
462 1 35 PHE HB3 1 36 VAL MG2 2.918 . 3.982 3.690 3.378 4.031 0.049 18 0 "[ . 1 . 2]" 1
463 1 35 PHE QD 1 36 VAL MG2 3.510 . 5.050 4.321 3.824 4.849 . 0 0 "[ . 1 . 2]" 1
464 1 36 VAL H 1 36 VAL HA 2.629 . 3.493 2.912 2.872 2.948 . 0 0 "[ . 1 . 2]" 1
465 1 36 VAL H 1 36 VAL HB 2.218 . 2.833 2.538 2.442 2.641 . 0 0 "[ . 1 . 2]" 1
466 1 36 VAL H 1 36 VAL MG1 2.860 . 3.883 3.802 3.764 3.855 . 0 0 "[ . 1 . 2]" 1
467 1 36 VAL H 1 36 VAL MG2 2.460 . 3.216 2.376 2.177 2.680 . 0 0 "[ . 1 . 2]" 1
468 1 36 VAL HA 1 36 VAL HB 2.711 . 3.630 3.022 3.019 3.025 . 0 0 "[ . 1 . 2]" 1
469 1 36 VAL HA 1 36 VAL MG1 2.577 . 3.407 2.396 2.364 2.455 . 0 0 "[ . 1 . 2]" 1
470 1 36 VAL HA 1 36 VAL MG2 2.472 . 3.236 2.391 2.329 2.435 . 0 0 "[ . 1 . 2]" 1
471 1 36 VAL HA 1 37 CYS H 2.142 . 2.716 2.144 2.110 2.173 . 0 0 "[ . 1 . 2]" 1
472 1 36 VAL HA 1 37 CYS QB 3.363 . 4.777 4.214 4.037 4.439 . 0 0 "[ . 1 . 2]" 1
473 1 36 VAL HB 1 36 VAL MG1 2.050 . 2.575 2.128 2.121 2.132 . 0 0 "[ . 1 . 2]" 1
474 1 36 VAL HB 1 36 VAL MG2 2.113 . 2.671 2.129 2.125 2.132 . 0 0 "[ . 1 . 2]" 1
475 1 36 VAL HB 1 37 CYS H 3.383 . 4.814 4.322 4.169 4.399 . 0 0 "[ . 1 . 2]" 1
476 1 36 VAL MG1 1 36 VAL MG2 1.823 . 2.239 2.088 2.080 2.095 . 0 0 "[ . 1 . 2]" 1
477 1 36 VAL MG1 1 37 CYS H 2.444 . 3.191 3.003 2.664 3.212 0.021 10 0 "[ . 1 . 2]" 1
478 1 36 VAL MG1 1 38 LYS H 3.133 . 4.360 3.685 3.106 4.323 . 0 0 "[ . 1 . 2]" 1
479 1 36 VAL MG1 1 38 LYS HB2 2.648 . 3.525 3.288 2.587 3.573 0.048 4 0 "[ . 1 . 2]" 1
480 1 36 VAL MG2 1 37 CYS H 3.034 . 4.185 4.128 3.971 4.201 0.016 11 0 "[ . 1 . 2]" 1
481 1 37 CYS H 1 37 CYS QB 2.542 . 2.916 2.302 2.200 2.499 . 0 0 "[ . 1 . 2]" 1
482 1 37 CYS HA 1 37 CYS QB 3.013 . 4.148 2.366 2.314 2.440 . 0 0 "[ . 1 . 2]" 1
483 1 37 CYS HA 1 38 LYS H 2.481 . 3.250 2.220 2.120 2.384 . 0 0 "[ . 1 . 2]" 1
484 1 37 CYS QB 1 38 LYS H 3.612 . 5.243 3.806 3.377 4.027 . 0 0 "[ . 1 . 2]" 1
485 1 38 LYS H 1 38 LYS HA 2.960 . 4.055 2.908 2.855 2.948 . 0 0 "[ . 1 . 2]" 1
486 1 38 LYS H 1 38 LYS HB2 2.434 . 3.175 2.588 2.283 2.907 . 0 0 "[ . 1 . 2]" 1
487 1 38 LYS H 1 38 LYS HB3 2.279 . 2.928 2.717 2.509 2.994 0.066 13 0 "[ . 1 . 2]" 1
488 1 38 LYS H 1 38 LYS HG2 3.231 . 4.536 4.454 4.174 4.570 0.034 3 0 "[ . 1 . 2]" 1
489 1 38 LYS H 1 39 CYS H 3.643 . 5.302 4.491 4.372 4.589 . 0 0 "[ . 1 . 2]" 1
490 1 38 LYS HA 1 38 LYS HB2 2.479 . 3.247 2.558 2.453 2.690 . 0 0 "[ . 1 . 2]" 1
491 1 38 LYS HA 1 38 LYS HG2 2.599 . 3.444 2.670 2.303 3.354 . 0 0 "[ . 1 . 2]" 1
492 1 38 LYS HA 1 39 CYS H 2.048 . 2.572 2.163 2.027 2.239 . 0 0 "[ . 1 . 2]" 1
493 1 38 LYS HA 1 39 CYS HA 4.299 . 6.609 4.324 4.276 4.377 . 0 0 "[ . 1 . 2]" 1
494 1 38 LYS HA 1 39 CYS HB2 3.565 . 5.154 4.552 4.365 4.658 . 0 0 "[ . 1 . 2]" 1
495 1 38 LYS HB2 1 39 CYS H 2.909 . 3.967 4.137 4.022 4.350 0.383 13 0 "[ . 1 . 2]" 1
496 1 38 LYS HB3 1 38 LYS QE 2.557 . 3.375 2.458 1.963 3.783 0.408 12 0 "[ . 1 . 2]" 1
497 1 38 LYS HB3 1 39 CYS H 3.093 . 4.289 3.796 3.602 3.961 . 0 0 "[ . 1 . 2]" 1
498 1 38 LYS HD3 1 39 CYS H 3.216 . 4.508 4.167 2.204 5.052 0.544 10 3 "[ . - + . * 2]" 1
499 1 38 LYS HE3 1 38 LYS QZ 3.258 . 4.585 2.102 2.098 2.108 . 0 0 "[ . 1 . 2]" 1
500 1 38 LYS HG2 1 38 LYS QZ 3.189 . 4.460 3.408 1.910 4.111 0.008 15 0 "[ . 1 . 2]" 1
501 1 38 LYS HG2 1 39 CYS H 2.977 . 4.085 2.685 2.131 3.805 . 0 0 "[ . 1 . 2]" 1
502 1 38 LYS QZ 1 40 TYR QB 3.295 . 4.653 3.925 2.786 4.606 . 0 0 "[ . 1 . 2]" 1
503 1 39 CYS H 1 39 CYS HB2 2.268 . 2.911 2.558 2.457 2.676 . 0 0 "[ . 1 . 2]" 1
504 1 39 CYS HA 1 39 CYS HB2 2.960 . 4.055 3.024 3.019 3.029 . 0 0 "[ . 1 . 2]" 1
505 1 39 CYS HA 1 39 CYS HB3 2.586 . 3.422 2.448 2.404 2.493 . 0 0 "[ . 1 . 2]" 1
506 1 39 CYS HA 1 40 TYR H 2.341 . 3.026 2.249 2.139 2.469 . 0 0 "[ . 1 . 2]" 1
507 1 39 CYS HB3 1 40 TYR H 2.392 . 3.107 2.904 2.411 3.151 0.044 1 0 "[ . 1 . 2]" 1
508 1 40 TYR H 1 40 TYR QB 3.359 . 4.769 3.010 2.418 3.181 . 0 0 "[ . 1 . 2]" 1
509 1 40 TYR H 1 40 TYR QD 2.716 . 3.638 3.028 2.434 3.260 . 0 0 "[ . 1 . 2]" 1
510 1 40 TYR H 1 40 TYR QE 3.645 . 5.306 4.304 4.062 4.502 . 0 0 "[ . 1 . 2]" 1
511 1 40 TYR QB 1 40 TYR QD 2.347 . 3.002 2.145 2.118 2.319 . 0 0 "[ . 1 . 2]" 1
512 1 40 TYR QB 1 40 TYR QE 3.131 . 4.357 3.933 3.921 3.973 . 0 0 "[ . 1 . 2]" 1
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