Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
433238 | 2juc RC | 15439 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2juc
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 655
_Distance_constraint_stats_list.Viol_count 1689
_Distance_constraint_stats_list.Viol_total 1448.967
_Distance_constraint_stats_list.Viol_max 1.976
_Distance_constraint_stats_list.Viol_rms 0.0760
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0098
_Distance_constraint_stats_list.Viol_average_violations_only 0.0572
_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 5 ASP 0.250 0.029 12 0 "[ . 1 .]"
1 6 ILE 0.862 0.148 10 0 "[ . 1 .]"
1 7 ASP 5.121 0.284 8 0 "[ . 1 .]"
1 8 GLU 4.776 0.284 8 0 "[ . 1 .]"
1 9 ARG 1.053 0.048 2 0 "[ . 1 .]"
1 10 ASN 0.721 0.048 2 0 "[ . 1 .]"
1 11 ILE 0.032 0.009 12 0 "[ . 1 .]"
1 12 PHE 1.233 0.035 9 0 "[ . 1 .]"
1 13 PHE 13.067 0.407 1 0 "[ . 1 .]"
1 14 GLU 0.409 0.050 9 0 "[ . 1 .]"
1 15 LEU 0.817 0.050 9 0 "[ . 1 .]"
1 16 PHE 9.482 0.146 10 0 "[ . 1 .]"
1 17 ASP 0.528 0.024 11 0 "[ . 1 .]"
1 18 ARG 0.304 0.023 14 0 "[ . 1 .]"
1 19 TYR 0.621 0.026 13 0 "[ . 1 .]"
1 20 LYS 0.384 0.054 5 0 "[ . 1 .]"
1 21 LEU 5.094 0.432 10 0 "[ . 1 .]"
1 22 ASP 1.424 0.061 11 0 "[ . 1 .]"
1 23 LYS 8.329 0.593 9 2 "[ - . +1 .]"
1 24 PHE 0.022 0.020 10 0 "[ . 1 .]"
1 25 SER 0.147 0.029 10 0 "[ . 1 .]"
1 26 THR 2.341 0.098 3 0 "[ . 1 .]"
1 27 TRP 38.277 1.976 14 15 [-************+*]
1 28 SER 5.587 0.100 11 0 "[ . 1 .]"
1 29 LEU 0.182 0.031 4 0 "[ . 1 .]"
1 30 GLN 5.871 0.593 9 2 "[ - . +1 .]"
1 31 SER 3.121 0.096 9 0 "[ . 1 .]"
1 32 LYS 0.126 0.031 4 0 "[ . 1 .]"
1 33 LYS 1.463 0.100 11 0 "[ . 1 .]"
1 34 ILE 2.441 0.076 11 0 "[ . 1 .]"
1 35 GLU 1.086 0.084 14 0 "[ . 1 .]"
1 36 ASN 0.549 0.084 14 0 "[ . 1 .]"
1 37 ASP 0.397 0.028 6 0 "[ . 1 .]"
1 38 PRO 0.062 0.008 14 0 "[ . 1 .]"
1 39 ASP 0.052 0.016 9 0 "[ . 1 .]"
1 40 PHE 2.449 0.064 7 0 "[ . 1 .]"
1 41 TYR 0.111 0.015 5 0 "[ . 1 .]"
1 42 LYS 0.127 0.016 9 0 "[ . 1 .]"
1 43 ILE 0.075 0.017 5 0 "[ . 1 .]"
1 44 ARG 0.038 0.023 6 0 "[ . 1 .]"
1 45 ASP 0.121 0.024 7 0 "[ . 1 .]"
1 46 ASP 0.493 0.044 14 0 "[ . 1 .]"
1 47 THR 0.000 0.000 . 0 "[ . 1 .]"
1 48 VAL 0.054 0.024 7 0 "[ . 1 .]"
1 49 ARG 28.718 1.976 14 15 [-************+*]
1 50 GLU 8.030 0.150 10 0 "[ . 1 .]"
1 51 SER 1.018 0.071 11 0 "[ . 1 .]"
1 52 LEU 6.357 0.230 11 0 "[ . 1 .]"
1 53 PHE 6.041 0.230 11 0 "[ . 1 .]"
1 54 GLU 1.527 0.080 15 0 "[ . 1 .]"
1 55 GLU 0.452 0.030 1 0 "[ . 1 .]"
1 56 TRP 18.645 0.407 1 0 "[ . 1 .]"
1 57 CYS 1.643 0.077 15 0 "[ . 1 .]"
1 58 GLY 0.170 0.030 1 0 "[ . 1 .]"
1 59 GLU 0.898 0.077 15 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 47 THR H 1 48 VAL H 2.282 . 2.884 2.511 1.742 2.674 . 0 0 "[ . 1 .]" 1
2 1 47 THR HB 1 48 VAL H 3.125 . 4.375 3.814 3.078 4.332 . 0 0 "[ . 1 .]" 1
3 1 46 ASP H 1 47 THR H 2.765 . 3.738 2.440 2.219 2.651 . 0 0 "[ . 1 .]" 1
4 1 46 ASP HA 1 47 THR H 3.551 . 5.129 3.388 2.871 3.497 . 0 0 "[ . 1 .]" 1
5 1 46 ASP HB2 1 47 THR H 3.405 . 4.870 4.076 3.937 4.540 . 0 0 "[ . 1 .]" 1
6 1 46 ASP HB3 1 47 THR H 3.211 . 4.527 3.090 2.838 4.121 . 0 0 "[ . 1 .]" 1
7 1 45 ASP HA 1 46 ASP H 1.673 . 2.173 2.139 2.075 2.192 0.019 4 0 "[ . 1 .]" 1
8 1 45 ASP HB3 1 46 ASP H 3.563 . 5.150 3.600 2.768 3.998 . 0 0 "[ . 1 .]" 1
9 1 45 ASP H 1 46 ASP H 3.627 . 5.263 4.413 4.179 4.559 . 0 0 "[ . 1 .]" 1
10 1 44 ARG HA 1 45 ASP H 3.250 . 4.597 3.504 3.313 3.567 . 0 0 "[ . 1 .]" 1
11 1 44 ARG H 1 45 ASP H 2.357 . 3.016 2.690 2.347 2.852 . 0 0 "[ . 1 .]" 1
12 1 44 ARG HB2 1 45 ASP H 3.507 . 5.050 3.506 2.050 4.375 . 0 0 "[ . 1 .]" 1
13 1 44 ARG HG2 1 45 ASP H 3.193 . 4.494 3.584 2.770 4.517 0.023 6 0 "[ . 1 .]" 1
14 1 43 ILE HA 1 44 ARG H 1.766 . 2.266 2.157 2.112 2.211 . 0 0 "[ . 1 .]" 1
15 1 43 ILE H 1 44 ARG H 3.630 . 5.268 4.385 4.270 4.504 . 0 0 "[ . 1 .]" 1
16 1 18 ARG HG3 1 19 TYR QD 3.692 2.006 4.866 4.075 2.261 4.867 0.001 1 0 "[ . 1 .]" 1
17 1 42 LYS HA 1 43 ILE H 3.256 2.015 4.606 3.489 3.430 3.554 . 0 0 "[ . 1 .]" 1
18 1 42 LYS HB2 1 43 ILE H 3.260 2.005 4.614 2.839 2.342 3.100 . 0 0 "[ . 1 .]" 1
19 1 18 ARG HG2 1 19 TYR QD 3.715 2.067 4.905 3.167 2.582 3.885 . 0 0 "[ . 1 .]" 1
20 1 41 TYR HA 1 42 LYS H 3.121 . 4.368 3.204 2.992 3.309 . 0 0 "[ . 1 .]" 1
21 1 39 ASP HA 1 40 PHE H 3.142 . 4.405 3.547 3.497 3.600 . 0 0 "[ . 1 .]" 1
22 1 39 ASP HB2 1 40 PHE H 3.449 . 4.949 3.108 2.459 3.810 . 0 0 "[ . 1 .]" 1
23 1 39 ASP HB3 1 40 PHE H 3.545 . 5.117 3.550 2.212 4.268 . 0 0 "[ . 1 .]" 1
24 1 42 LYS H 1 43 ILE H 2.458 . 3.195 2.555 2.346 2.883 . 0 0 "[ . 1 .]" 1
25 1 39 ASP H 1 40 PHE H 2.341 . 2.987 2.574 2.463 2.755 . 0 0 "[ . 1 .]" 1
26 1 41 TYR H 1 42 LYS H 2.300 . 2.915 2.601 2.454 2.812 . 0 0 "[ . 1 .]" 1
27 1 40 PHE H 1 41 TYR H 2.376 . 3.050 2.581 2.425 2.841 . 0 0 "[ . 1 .]" 1
28 1 50 GLU H 1 51 SER H 2.634 . 3.507 2.453 2.407 2.489 . 0 0 "[ . 1 .]" 1
29 1 53 PHE H 1 54 GLU H 2.478 . 3.230 2.399 2.168 2.928 . 0 0 "[ . 1 .]" 1
30 1 52 LEU H 1 53 PHE H 2.414 . 3.117 2.213 2.168 2.280 . 0 0 "[ . 1 .]" 1
31 1 51 SER H 1 52 LEU H 2.506 . 3.281 2.645 2.544 2.752 . 0 0 "[ . 1 .]" 1
32 1 53 PHE HB3 1 54 GLU H 2.699 . 3.621 2.667 2.308 2.857 . 0 0 "[ . 1 .]" 1
33 1 53 PHE HB2 1 54 GLU H 2.783 . 3.770 3.828 3.777 3.850 0.080 15 0 "[ . 1 .]" 1
34 1 53 PHE HA 1 54 GLU H 3.452 . 4.954 3.492 3.442 3.579 . 0 0 "[ . 1 .]" 1
35 1 54 GLU H 1 55 GLU H 2.265 . 2.853 2.729 2.588 2.813 . 0 0 "[ . 1 .]" 1
36 1 52 LEU HB2 1 53 PHE H 2.432 . 3.149 2.289 2.172 2.543 . 0 0 "[ . 1 .]" 1
37 1 52 LEU HA 1 53 PHE H 3.408 . 4.718 3.081 3.056 3.106 . 0 0 "[ . 1 .]" 1
38 1 51 SER HA 1 52 LEU H 2.955 . 4.074 3.321 3.280 3.408 . 0 0 "[ . 1 .]" 1
39 1 51 SER HB2 1 52 LEU H 2.636 . 3.510 3.402 3.317 3.443 . 0 0 "[ . 1 .]" 1
40 1 52 LEU HB3 1 53 PHE H 3.217 . 4.538 3.065 2.382 3.401 . 0 0 "[ . 1 .]" 1
41 1 52 LEU HG 1 53 PHE H 3.631 . 5.155 4.121 3.917 4.500 . 0 0 "[ . 1 .]" 1
42 1 54 GLU HA 1 55 GLU H 3.127 . 4.379 3.532 3.513 3.552 . 0 0 "[ . 1 .]" 1
43 1 54 GLU HB3 1 55 GLU H 2.989 . 4.135 3.922 3.767 4.128 . 0 0 "[ . 1 .]" 1
44 1 54 GLU HG3 1 55 GLU H 2.496 . 3.261 3.198 2.111 3.282 0.020 3 0 "[ . 1 .]" 1
45 1 55 GLU H 1 56 TRP H 2.291 . 2.900 2.700 2.574 2.781 . 0 0 "[ . 1 .]" 1
46 1 56 TRP H 1 57 CYS H 2.526 . 3.315 2.505 2.439 2.569 . 0 0 "[ . 1 .]" 1
47 1 55 GLU HA 1 56 TRP H 3.202 . 4.423 3.566 3.533 3.584 . 0 0 "[ . 1 .]" 1
48 1 56 TRP HA 1 57 CYS H 3.408 . 4.876 3.317 3.254 3.392 . 0 0 "[ . 1 .]" 1
49 1 56 TRP HB2 1 57 CYS H 3.036 . 4.218 4.119 3.858 4.220 0.002 10 0 "[ . 1 .]" 1
50 1 57 CYS H 1 58 GLY H 2.592 . 3.433 2.660 2.588 2.724 . 0 0 "[ . 1 .]" 1
51 1 57 CYS HB2 1 58 GLY H 3.253 . 4.602 3.735 3.653 3.966 . 0 0 "[ . 1 .]" 1
52 1 57 CYS HA 1 58 GLY H 3.356 . 4.784 3.559 3.545 3.572 . 0 0 "[ . 1 .]" 1
53 1 48 VAL HB 1 49 ARG H 2.626 . 3.492 3.005 2.821 3.211 . 0 0 "[ . 1 .]" 1
54 1 48 VAL HA 1 49 ARG H 3.322 . 4.724 3.445 3.397 3.479 . 0 0 "[ . 1 .]" 1
55 1 34 ILE H 1 35 GLU H 2.216 . 2.766 2.492 1.783 2.774 0.008 13 0 "[ . 1 .]" 1
56 1 34 ILE HG13 1 35 GLU H 3.157 . 4.432 3.215 2.769 4.441 0.009 11 0 "[ . 1 .]" 1
57 1 34 ILE HG12 1 35 GLU H 2.764 . 3.737 3.706 2.943 3.797 0.060 14 0 "[ . 1 .]" 1
58 1 34 ILE HB 1 35 GLU H 3.454 . 4.956 4.025 3.290 4.349 . 0 0 "[ . 1 .]" 1
59 1 34 ILE HA 1 35 GLU H 3.049 . 4.240 3.346 3.188 3.482 . 0 0 "[ . 1 .]" 1
60 1 33 LYS H 1 34 ILE H 2.420 . 3.128 2.391 1.923 2.816 . 0 0 "[ . 1 .]" 1
61 1 33 LYS HA 1 34 ILE H 3.248 . 4.593 3.553 3.296 3.613 . 0 0 "[ . 1 .]" 1
62 1 32 LYS HB2 1 33 LYS H 3.167 . 4.450 4.142 3.256 4.443 . 0 0 "[ . 1 .]" 1
63 1 31 SER H 1 32 LYS H 2.451 . 3.182 2.815 2.685 2.926 . 0 0 "[ . 1 .]" 1
64 1 32 LYS H 1 33 LYS H 2.487 . 3.246 2.380 2.133 2.609 . 0 0 "[ . 1 .]" 1
65 1 32 LYS HA 1 33 LYS H 3.350 . 4.773 3.252 3.211 3.286 . 0 0 "[ . 1 .]" 1
66 1 31 SER HA 1 32 LYS H 3.671 2.001 5.342 3.490 3.367 3.541 . 0 0 "[ . 1 .]" 1
67 1 31 SER HB2 1 32 LYS H 3.585 . 5.189 3.711 3.180 4.086 . 0 0 "[ . 1 .]" 1
68 1 30 GLN H 1 31 SER H 2.477 . 3.229 2.385 2.311 2.462 . 0 0 "[ . 1 .]" 1
69 1 29 LEU H 1 30 GLN H 2.243 . 2.815 2.473 2.411 2.529 . 0 0 "[ . 1 .]" 1
70 1 28 SER H 1 29 LEU H 2.593 . 3.434 2.740 2.654 2.846 . 0 0 "[ . 1 .]" 1
71 1 27 TRP H 1 28 SER H 2.632 . 3.503 2.607 2.526 2.747 . 0 0 "[ . 1 .]" 1
72 1 28 SER HB3 1 29 LEU H 3.305 . 4.693 4.428 4.356 4.562 . 0 0 "[ . 1 .]" 1
73 1 28 SER HB2 1 29 LEU H 2.777 . 3.759 3.613 3.540 3.739 . 0 0 "[ . 1 .]" 1
74 1 27 TRP HB3 1 28 SER H 2.628 . 3.496 2.442 2.348 2.523 . 0 0 "[ . 1 .]" 1
75 1 27 TRP HB2 1 28 SER H 3.019 . 4.187 3.847 3.771 3.895 . 0 0 "[ . 1 .]" 1
76 1 24 PHE H 1 25 SER H 2.340 . 2.986 2.333 1.774 2.766 . 0 0 "[ . 1 .]" 1
77 1 24 PHE HB3 1 25 SER H 3.448 . 4.946 4.153 2.874 4.649 . 0 0 "[ . 1 .]" 1
78 1 24 PHE HB2 1 25 SER H 3.680 2.003 5.358 3.751 2.455 4.438 . 0 0 "[ . 1 .]" 1
79 1 24 PHE HA 1 25 SER H 3.153 . 4.425 3.313 2.955 3.547 . 0 0 "[ . 1 .]" 1
80 1 23 LYS H 1 24 PHE H 2.867 . 3.919 2.617 2.318 2.862 . 0 0 "[ . 1 .]" 1
81 1 23 LYS HA 1 24 PHE H 3.341 . 4.757 3.449 3.290 3.518 . 0 0 "[ . 1 .]" 1
82 1 22 ASP H 1 23 LYS H 3.492 . 5.025 3.914 3.753 4.069 . 0 0 "[ . 1 .]" 1
83 1 22 ASP HA 1 23 LYS H 1.500 . 2.000 2.039 2.025 2.059 0.059 14 0 "[ . 1 .]" 1
84 1 22 ASP HB2 1 23 LYS H 3.144 . 4.409 4.391 4.299 4.427 0.018 2 0 "[ . 1 .]" 1
85 1 20 LYS H 1 21 LEU H 2.824 . 3.843 3.302 3.076 3.577 . 0 0 "[ . 1 .]" 1
86 1 21 LEU HA 1 22 ASP H 2.014 . 2.514 2.291 2.011 2.531 0.017 3 0 "[ . 1 .]" 1
87 1 21 LEU HG 1 22 ASP H 3.322 . 4.724 4.749 4.723 4.784 0.061 11 0 "[ . 1 .]" 1
88 1 21 LEU HB2 1 22 ASP H 3.119 . 4.364 3.588 3.148 3.909 . 0 0 "[ . 1 .]" 1
89 1 21 LEU HB3 1 22 ASP H 2.789 . 3.780 2.380 2.054 2.783 . 0 0 "[ . 1 .]" 1
90 1 29 LEU HA 1 30 GLN H 3.321 . 4.722 3.368 3.331 3.391 . 0 0 "[ . 1 .]" 1
91 1 29 LEU HB2 1 30 GLN H 2.809 . 3.816 3.603 2.955 3.822 0.006 4 0 "[ . 1 .]" 1
92 1 29 LEU HB3 1 30 GLN H 3.106 . 4.342 2.881 2.740 3.624 . 0 0 "[ . 1 .]" 1
93 1 29 LEU HG 1 30 GLN H 3.678 2.003 5.354 4.749 4.114 5.270 . 0 0 "[ . 1 .]" 1
94 1 19 TYR H 1 20 LYS H 2.278 . 2.877 2.126 1.995 2.234 . 0 0 "[ . 1 .]" 1
95 1 18 ARG H 1 19 TYR H 2.435 . 3.155 2.721 2.601 2.822 . 0 0 "[ . 1 .]" 1
96 1 17 ASP H 1 18 ARG H 2.402 . 3.097 2.394 2.340 2.437 . 0 0 "[ . 1 .]" 1
97 1 18 ARG HA 1 19 TYR H 3.187 . 4.449 3.479 3.441 3.508 . 0 0 "[ . 1 .]" 1
98 1 19 TYR HA 1 20 LYS H 3.103 . 4.336 3.156 3.033 3.270 . 0 0 "[ . 1 .]" 1
99 1 20 LYS HA 1 21 LEU H 2.272 . 2.865 2.345 2.177 2.581 . 0 0 "[ . 1 .]" 1
100 1 19 TYR HB2 1 20 LYS H 3.645 . 5.295 3.662 3.490 3.862 . 0 0 "[ . 1 .]" 1
101 1 19 TYR HB3 1 20 LYS H 3.594 . 5.205 4.246 4.042 4.403 . 0 0 "[ . 1 .]" 1
102 1 16 PHE H 1 17 ASP H 2.775 2.035 3.464 2.252 2.170 2.350 . 0 0 "[ . 1 .]" 1
103 1 16 PHE HA 1 17 ASP H 3.512 2.072 5.060 3.458 3.431 3.480 . 0 0 "[ . 1 .]" 1
104 1 16 PHE HB2 1 17 ASP H 2.847 . 3.884 2.764 2.668 2.842 . 0 0 "[ . 1 .]" 1
105 1 16 PHE HB3 1 17 ASP H 3.188 . 4.487 3.473 3.356 3.537 . 0 0 "[ . 1 .]" 1
106 1 15 LEU H 1 16 PHE H 2.267 . 2.856 2.558 2.429 2.641 . 0 0 "[ . 1 .]" 1
107 1 15 LEU HA 1 16 PHE H 3.428 . 4.267 3.524 3.501 3.545 . 0 0 "[ . 1 .]" 1
108 1 15 LEU HB3 1 16 PHE H 2.991 . 4.138 4.143 4.139 4.147 0.009 13 0 "[ . 1 .]" 1
109 1 15 LEU HG 1 16 PHE H 3.412 . 4.882 3.811 3.694 3.893 . 0 0 "[ . 1 .]" 1
110 1 15 LEU HB2 1 16 PHE H 2.526 . 3.316 2.937 2.920 2.969 . 0 0 "[ . 1 .]" 1
111 1 14 GLU H 1 15 LEU H 2.348 . 3.000 2.639 2.551 2.705 . 0 0 "[ . 1 .]" 1
112 1 14 GLU HA 1 15 LEU H 3.144 . 4.408 3.532 3.479 3.553 . 0 0 "[ . 1 .]" 1
113 1 14 GLU HB2 1 15 LEU H 2.622 . 3.486 3.225 2.548 3.536 0.050 9 0 "[ . 1 .]" 1
114 1 13 PHE H 1 14 GLU H 2.333 . 2.974 2.985 2.979 2.992 0.018 7 0 "[ . 1 .]" 1
115 1 13 PHE HA 1 14 GLU H 3.369 . 4.807 3.663 3.646 3.685 . 0 0 "[ . 1 .]" 1
116 1 13 PHE HB3 1 14 GLU H 3.030 . 4.207 3.494 3.362 3.634 . 0 0 "[ . 1 .]" 1
117 1 13 PHE HB2 1 14 GLU H 2.998 . 4.150 2.030 1.907 2.201 . 0 0 "[ . 1 .]" 1
118 1 12 PHE H 1 13 PHE H 2.597 . 3.440 2.860 2.824 2.926 . 0 0 "[ . 1 .]" 1
119 1 12 PHE HB2 1 13 PHE H 3.098 . 4.328 2.749 2.669 2.858 . 0 0 "[ . 1 .]" 1
120 1 12 PHE HB3 1 13 PHE H 3.252 . 4.599 2.990 2.872 3.100 . 0 0 "[ . 1 .]" 1
121 1 11 ILE H 1 12 PHE H 2.724 . 3.666 2.714 2.601 2.830 . 0 0 "[ . 1 .]" 1
122 1 11 ILE HA 1 12 PHE H 3.275 . 4.641 3.591 3.564 3.611 . 0 0 "[ . 1 .]" 1
123 1 11 ILE HB 1 12 PHE H 2.606 . 3.457 2.677 2.527 2.903 . 0 0 "[ . 1 .]" 1
124 1 11 ILE HG12 1 12 PHE H 3.715 2.011 5.419 4.914 4.252 5.271 . 0 0 "[ . 1 .]" 1
125 1 9 ARG HA 1 10 ASN H 3.174 . 4.461 3.535 3.508 3.559 . 0 0 "[ . 1 .]" 1
126 1 9 ARG HB3 1 10 ASN H 2.745 . 3.702 3.722 3.703 3.730 0.028 3 0 "[ . 1 .]" 1
127 1 9 ARG H 1 10 ASN H 2.545 . 3.349 2.796 2.567 2.858 . 0 0 "[ . 1 .]" 1
128 1 10 ASN HA 1 11 ILE H 3.203 . 4.512 3.423 3.373 3.485 . 0 0 "[ . 1 .]" 1
129 1 8 GLU H 1 9 ARG H 2.437 . 3.158 2.384 1.960 2.645 . 0 0 "[ . 1 .]" 1
130 1 8 GLU HA 1 9 ARG H 3.074 . 4.285 3.447 3.392 3.521 . 0 0 "[ . 1 .]" 1
131 1 8 GLU HG2 1 9 ARG H 3.417 . 4.892 2.813 2.297 4.924 0.032 5 0 "[ . 1 .]" 1
132 1 7 ASP H 1 8 GLU H 2.877 . 3.937 1.801 1.730 1.968 0.088 10 0 "[ . 1 .]" 1
133 1 7 ASP HB2 1 8 GLU H 3.290 . 4.668 3.375 2.987 4.199 . 0 0 "[ . 1 .]" 1
134 1 7 ASP HB3 1 8 GLU H 2.912 . 3.999 2.459 1.822 4.031 0.032 10 0 "[ . 1 .]" 1
135 1 7 ASP HA 1 8 GLU H 2.089 . 2.589 2.856 2.758 2.873 0.284 8 0 "[ . 1 .]" 1
136 1 6 ILE H 1 7 ASP H 2.747 . 3.705 3.470 2.146 3.741 0.035 5 0 "[ . 1 .]" 1
137 1 6 ILE HB 1 7 ASP H 2.766 . 3.740 3.772 3.750 3.801 0.061 5 0 "[ . 1 .]" 1
138 1 6 ILE HA 1 7 ASP H 1.764 . 2.264 2.095 2.025 2.411 0.148 10 0 "[ . 1 .]" 1
139 1 5 ASP H 1 6 ILE H 3.161 . 4.439 3.270 2.869 4.452 0.014 5 0 "[ . 1 .]" 1
140 1 5 ASP HA 1 6 ILE H 1.830 . 2.330 2.257 2.032 2.359 0.029 12 0 "[ . 1 .]" 1
141 1 5 ASP HB3 1 6 ILE H 3.305 . 4.694 4.300 3.418 4.571 . 0 0 "[ . 1 .]" 1
142 1 47 THR HA 1 48 VAL H 3.336 . 4.749 3.336 3.107 3.450 . 0 0 "[ . 1 .]" 1
143 1 58 GLY HA2 1 59 GLU H 3.206 . 4.518 2.760 2.667 2.922 . 0 0 "[ . 1 .]" 1
144 1 58 GLY HA3 1 59 GLU H 3.290 . 4.666 3.483 3.421 3.523 . 0 0 "[ . 1 .]" 1
145 1 30 GLN HB3 1 31 SER H 3.118 . 4.362 3.651 3.499 3.872 . 0 0 "[ . 1 .]" 1
146 1 26 THR HA 1 27 TRP H 1.542 . 2.042 2.117 2.097 2.140 0.098 3 0 "[ . 1 .]" 1
147 1 26 THR HA 1 29 LEU H 3.396 . 4.855 4.630 4.502 4.794 . 0 0 "[ . 1 .]" 1
148 1 25 SER HB3 1 26 THR H 3.337 . 4.750 2.012 1.914 2.593 0.010 11 0 "[ . 1 .]" 1
149 1 25 SER HB2 1 26 THR H 3.381 . 4.828 3.285 2.057 3.504 . 0 0 "[ . 1 .]" 1
150 1 26 THR HB 1 27 TRP H 2.135 . 2.635 2.627 2.540 2.657 0.023 5 0 "[ . 1 .]" 1
151 1 26 THR HB 1 29 LEU H 3.397 . 4.856 2.087 1.930 2.215 0.008 11 0 "[ . 1 .]" 1
152 1 27 TRP HA 1 28 SER H 3.495 . 5.030 3.558 3.536 3.571 . 0 0 "[ . 1 .]" 1
153 1 26 THR HA 1 27 TRP HA 3.750 2.019 5.481 4.195 4.135 4.244 . 0 0 "[ . 1 .]" 1
154 1 26 THR HA 1 27 TRP HB2 3.605 . 5.223 4.757 4.690 4.863 . 0 0 "[ . 1 .]" 1
155 1 26 THR HA 1 27 TRP HB3 3.473 . 4.991 4.404 4.316 4.474 . 0 0 "[ . 1 .]" 1
156 1 17 ASP HA 1 18 ARG H 3.621 . 5.253 3.490 3.460 3.524 . 0 0 "[ . 1 .]" 1
157 1 17 ASP HB2 1 18 ARG H 2.698 . 3.620 3.636 3.625 3.643 0.023 14 0 "[ . 1 .]" 1
158 1 17 ASP HB3 1 18 ARG H 2.884 . 3.948 2.410 2.282 2.610 . 0 0 "[ . 1 .]" 1
159 1 14 GLU HA 1 17 ASP HB2 2.662 . 3.555 3.475 3.225 3.571 0.016 3 0 "[ . 1 .]" 1
160 1 14 GLU HA 1 17 ASP HB3 3.063 . 4.264 3.048 2.685 3.323 . 0 0 "[ . 1 .]" 1
161 1 14 GLU HA 1 17 ASP H 2.943 . 4.054 3.268 3.101 3.399 . 0 0 "[ . 1 .]" 1
162 1 35 GLU H 1 36 ASN H 3.010 . 4.171 3.411 2.676 4.256 0.084 14 0 "[ . 1 .]" 1
163 1 34 ILE HA 1 37 ASP HB3 3.424 . 4.692 4.264 3.619 4.695 0.003 14 0 "[ . 1 .]" 1
164 1 34 ILE HA 1 37 ASP HB2 3.329 . 4.735 2.847 2.271 3.310 . 0 0 "[ . 1 .]" 1
165 1 35 GLU HG2 1 36 ASN H 2.568 . 3.390 3.297 2.982 3.433 0.044 10 0 "[ . 1 .]" 1
166 1 35 GLU HG3 1 36 ASN H 2.947 . 4.061 3.613 2.361 4.098 0.037 15 0 "[ . 1 .]" 1
167 1 37 ASP HA 1 38 PRO HD2 2.870 . 3.924 2.607 2.103 3.090 . 0 0 "[ . 1 .]" 1
168 1 37 ASP HA 1 38 PRO HD3 2.888 . 3.955 2.105 1.923 2.484 0.008 14 0 "[ . 1 .]" 1
169 1 38 PRO HD2 1 39 ASP H 3.482 . 5.007 2.893 2.669 3.099 . 0 0 "[ . 1 .]" 1
170 1 38 PRO HD3 1 39 ASP H 3.060 . 4.261 3.932 3.758 4.077 . 0 0 "[ . 1 .]" 1
171 1 38 PRO HA 1 39 ASP H 3.303 . 4.690 3.390 3.249 3.497 . 0 0 "[ . 1 .]" 1
172 1 38 PRO HG2 1 39 ASP H 3.361 . 4.792 3.964 2.687 4.522 . 0 0 "[ . 1 .]" 1
173 1 38 PRO HG3 1 39 ASP H 3.680 2.003 5.357 4.602 4.166 4.751 . 0 0 "[ . 1 .]" 1
174 1 38 PRO HB3 1 39 ASP H 3.179 . 4.471 4.340 4.132 4.474 0.004 6 0 "[ . 1 .]" 1
175 1 38 PRO HB2 1 39 ASP H 3.664 . 5.329 3.395 2.881 3.963 . 0 0 "[ . 1 .]" 1
176 1 31 SER HB3 1 32 LYS H 3.400 . 4.861 4.278 4.078 4.546 . 0 0 "[ . 1 .]" 1
177 1 49 ARG HA 1 50 GLU H 3.406 . 4.873 3.568 3.536 3.593 . 0 0 "[ . 1 .]" 1
178 1 50 GLU HA 1 51 SER H 3.800 2.031 5.569 3.417 3.351 3.496 . 0 0 "[ . 1 .]" 1
179 1 18 ARG HB2 1 19 TYR H 3.387 . 4.838 4.009 3.914 4.102 . 0 0 "[ . 1 .]" 1
180 1 18 ARG HB3 1 19 TYR H 3.266 . 4.437 2.914 2.760 3.056 . 0 0 "[ . 1 .]" 1
181 1 18 ARG HG2 1 19 TYR H 3.647 2.118 5.298 4.340 3.639 4.962 . 0 0 "[ . 1 .]" 1
182 1 18 ARG HG3 1 19 TYR H 3.477 . 4.997 4.722 3.851 5.006 0.008 15 0 "[ . 1 .]" 1
183 1 9 ARG HG3 1 10 ASN H 3.430 . 4.914 2.104 1.945 2.538 . 6 0 "[ . 1 .]" 1
184 1 9 ARG HG2 1 10 ASN H 3.795 2.030 5.561 2.202 2.018 2.304 0.012 2 0 "[ . 1 .]" 1
185 1 8 GLU HB2 1 9 ARG H 3.109 . 4.346 3.888 2.755 4.137 . 0 0 "[ . 1 .]" 1
186 1 9 ARG HB2 1 10 ASN H 2.936 . 4.041 3.622 3.539 3.766 . 0 0 "[ . 1 .]" 1
187 1 49 ARG HB3 1 50 GLU H 3.290 . 4.667 3.464 3.321 3.575 . 0 0 "[ . 1 .]" 1
188 1 49 ARG HG2 1 50 GLU H 3.682 2.004 5.361 4.942 4.855 5.013 . 0 0 "[ . 1 .]" 1
189 1 49 ARG HG3 1 50 GLU H 3.687 2.005 5.368 4.253 4.171 4.341 . 0 0 "[ . 1 .]" 1
190 1 49 ARG HB2 1 50 GLU H 2.834 . 3.861 2.460 2.311 2.593 . 0 0 "[ . 1 .]" 1
191 1 31 SER HA 1 34 ILE H 3.237 . 4.573 2.795 2.513 3.127 . 0 0 "[ . 1 .]" 1
192 1 8 GLU HA 1 11 ILE H 2.972 . 4.104 3.544 3.197 4.110 0.006 10 0 "[ . 1 .]" 1
193 1 54 GLU HG2 1 55 GLU H 3.450 . 4.950 4.283 3.278 4.423 . 0 0 "[ . 1 .]" 1
194 1 10 ASN HA 1 13 PHE H 2.908 . 3.992 3.608 3.544 3.704 . 0 0 "[ . 1 .]" 1
195 1 51 SER HA 1 54 GLU H 2.786 . 3.774 3.767 3.598 3.814 0.040 15 0 "[ . 1 .]" 1
196 1 50 GLU HB2 1 51 SER H 2.852 . 3.892 3.510 3.287 3.650 . 0 0 "[ . 1 .]" 1
197 1 50 GLU HB3 1 51 SER H 3.188 . 4.487 4.375 4.298 4.427 . 0 0 "[ . 1 .]" 1
198 1 57 CYS HB3 1 58 GLY H 3.602 . 5.220 2.407 2.266 3.519 . 0 0 "[ . 1 .]" 1
199 1 55 GLU HA 1 58 GLY H 2.760 . 3.730 3.736 3.644 3.760 0.030 1 0 "[ . 1 .]" 1
200 1 54 GLU HA 1 57 CYS H 3.087 . 4.308 3.836 3.591 4.184 . 0 0 "[ . 1 .]" 1
201 1 53 PHE HA 1 56 TRP H 3.202 . 4.512 3.519 3.250 4.005 . 0 0 "[ . 1 .]" 1
202 1 48 VAL HA 1 51 SER H 2.788 . 3.779 3.391 3.186 3.539 . 0 0 "[ . 1 .]" 1
203 1 46 ASP HA 1 49 ARG H 3.032 . 4.211 2.987 2.890 3.090 . 0 0 "[ . 1 .]" 1
204 1 45 ASP HA 1 47 THR H 3.355 . 4.782 3.644 3.374 3.994 . 0 0 "[ . 1 .]" 1
205 1 22 ASP HA 1 24 PHE H 3.372 . 4.813 3.522 3.367 3.656 . 0 0 "[ . 1 .]" 1
206 1 26 THR HB 1 28 SER H 2.407 . 3.104 2.533 2.409 2.633 . 0 0 "[ . 1 .]" 1
207 1 7 ASP HA 1 10 ASN H 3.376 . 4.820 3.959 3.249 4.398 . 0 0 "[ . 1 .]" 1
208 1 7 ASP HA 1 9 ARG H 3.363 . 4.797 3.876 3.372 4.249 . 0 0 "[ . 1 .]" 1
209 1 7 ASP HA 1 10 ASN HD21 3.438 . 4.928 3.048 2.494 3.706 . 0 0 "[ . 1 .]" 1
210 1 7 ASP HA 1 10 ASN HD22 3.710 2.010 5.411 4.236 3.517 5.021 . 0 0 "[ . 1 .]" 1
211 1 38 PRO HA 1 41 TYR QD 2.953 2.049 4.070 2.535 2.045 3.634 0.004 10 0 "[ . 1 .]" 1
212 1 38 PRO HA 1 41 TYR H 3.552 . 5.130 3.499 3.179 3.874 . 0 0 "[ . 1 .]" 1
213 1 41 TYR HA 1 43 ILE H 3.102 . 4.333 3.592 3.135 4.171 . 0 0 "[ . 1 .]" 1
214 1 39 ASP HA 1 42 LYS H 3.228 . 4.557 3.619 3.151 4.221 . 0 0 "[ . 1 .]" 1
215 1 39 ASP HA 1 41 TYR H 3.311 . 4.705 3.904 3.608 4.295 . 0 0 "[ . 1 .]" 1
216 1 32 LYS HA 1 35 GLU H 3.056 . 4.253 3.848 3.319 4.257 0.004 14 0 "[ . 1 .]" 1
217 1 29 LEU HA 1 32 LYS H 3.396 . 4.855 4.098 3.847 4.351 . 0 0 "[ . 1 .]" 1
218 1 28 SER HB3 1 31 SER H 3.418 . 4.894 3.974 3.859 4.063 . 0 0 "[ . 1 .]" 1
219 1 28 SER HB2 1 31 SER H 3.020 . 4.189 3.892 3.832 4.014 . 0 0 "[ . 1 .]" 1
220 1 27 TRP HA 1 30 GLN H 3.360 2.138 4.791 4.335 4.125 4.512 . 0 0 "[ . 1 .]" 1
221 1 15 LEU HA 1 18 ARG H 3.223 . 4.548 3.363 3.213 3.499 . 0 0 "[ . 1 .]" 1
222 1 13 PHE HA 1 16 PHE H 2.479 . 3.232 3.367 3.361 3.377 0.146 10 0 "[ . 1 .]" 1
223 1 12 PHE HA 1 15 LEU H 2.619 . 3.480 3.065 2.968 3.156 . 0 0 "[ . 1 .]" 1
224 1 12 PHE HA 1 16 PHE H 3.191 . 4.493 3.911 3.866 3.952 . 0 0 "[ . 1 .]" 1
225 1 11 ILE HA 1 14 GLU H 2.815 . 3.827 3.738 3.593 3.836 0.009 12 0 "[ . 1 .]" 1
226 1 9 ARG HA 1 12 PHE H 3.425 . 4.906 3.537 3.410 3.615 . 0 0 "[ . 1 .]" 1
227 1 6 ILE HA 1 9 ARG H 3.484 . 5.010 3.408 3.192 3.600 . 0 0 "[ . 1 .]" 1
228 1 25 SER HA 1 26 THR H 3.101 . 4.332 3.533 3.364 3.573 . 0 0 "[ . 1 .]" 1
229 1 52 LEU HA 1 55 GLU HB2 2.894 . 3.966 3.674 3.216 3.967 0.001 10 0 "[ . 1 .]" 1
230 1 53 PHE HA 1 56 TRP HB3 3.335 . 4.747 2.829 2.683 3.071 . 0 0 "[ . 1 .]" 1
231 1 53 PHE HA 1 56 TRP HB2 3.049 . 4.240 4.264 4.246 4.287 0.047 2 0 "[ . 1 .]" 1
232 1 56 TRP HB3 1 57 CYS H 3.261 . 4.615 3.029 2.664 3.212 . 0 0 "[ . 1 .]" 1
233 1 56 TRP HA 1 59 GLU H 3.588 . 5.194 3.556 3.209 4.128 . 0 0 "[ . 1 .]" 1
234 1 26 THR HA 1 28 SER H 3.291 . 4.668 4.220 4.111 4.395 . 0 0 "[ . 1 .]" 1
235 1 32 LYS HB3 1 33 LYS H 3.252 . 4.599 4.139 3.759 4.262 . 0 0 "[ . 1 .]" 1
236 1 23 LYS HA 1 25 SER H 3.551 . 5.128 4.289 3.669 4.909 . 0 0 "[ . 1 .]" 1
237 1 27 TRP HE1 1 50 GLU HB3 3.295 . 4.675 3.509 3.443 3.555 . 0 0 "[ . 1 .]" 1
238 1 27 TRP HE1 1 50 GLU HB2 3.853 2.043 5.664 4.636 4.591 4.674 . 0 0 "[ . 1 .]" 1
239 1 27 TRP HE1 1 49 ARG HB3 3.784 2.027 5.542 5.559 5.541 5.572 0.030 15 0 "[ . 1 .]" 1
240 1 27 TRP HE1 1 49 ARG HB2 3.808 2.033 5.583 4.826 4.673 4.953 . 0 0 "[ . 1 .]" 1
241 1 12 PHE QD 1 43 ILE HB 3.540 2.090 5.109 4.760 4.495 5.108 . 0 0 "[ . 1 .]" 1
242 1 12 PHE HZ 1 43 ILE HB 2.897 . 3.971 2.885 2.575 3.365 . 0 0 "[ . 1 .]" 1
243 1 16 PHE HB3 1 56 TRP HE1 3.553 . 5.132 5.143 5.134 5.149 0.017 11 0 "[ . 1 .]" 1
244 1 16 PHE HB2 1 56 TRP HE1 3.405 . 4.871 4.850 4.783 4.882 0.011 8 0 "[ . 1 .]" 1
245 1 17 ASP HB3 1 56 TRP HE1 3.788 2.028 5.549 4.211 3.940 4.358 . 0 0 "[ . 1 .]" 1
246 1 17 ASP HB2 1 56 TRP HE1 3.510 . 5.057 2.574 2.381 2.713 . 0 0 "[ . 1 .]" 1
247 1 16 PHE HA 1 56 TRP HE1 4.521 2.197 6.845 6.909 6.882 6.938 0.093 11 0 "[ . 1 .]" 1
248 1 13 PHE HB2 1 56 TRP HE1 3.797 2.030 5.564 4.386 4.239 4.527 . 0 0 "[ . 1 .]" 1
249 1 13 PHE HB3 1 56 TRP HE1 3.420 . 4.896 3.482 3.404 3.556 . 0 0 "[ . 1 .]" 1
250 1 14 GLU HA 1 56 TRP HE1 3.806 2.032 5.579 4.597 4.354 4.838 . 0 0 "[ . 1 .]" 1
251 1 37 ASP HB3 1 39 ASP H 3.694 2.006 5.381 2.492 2.004 2.790 0.003 15 0 "[ . 1 .]" 1
252 1 37 ASP HB2 1 39 ASP H 3.223 . 4.548 3.151 2.390 3.640 . 0 0 "[ . 1 .]" 1
253 1 26 THR H 1 29 LEU HB2 3.189 . 4.488 4.250 3.763 4.502 0.014 3 0 "[ . 1 .]" 1
254 1 26 THR H 1 29 LEU HB3 3.741 2.017 5.464 3.819 3.329 5.400 . 0 0 "[ . 1 .]" 1
255 1 26 THR H 1 30 GLN HG3 3.411 . 4.882 4.907 4.894 4.935 0.053 1 0 "[ . 1 .]" 1
256 1 26 THR H 1 30 GLN HG2 3.484 . 5.010 3.845 3.531 4.248 . 0 0 "[ . 1 .]" 1
257 1 55 GLU HB2 1 56 TRP H 2.331 . 2.970 2.446 2.360 2.567 . 0 0 "[ . 1 .]" 1
258 1 55 GLU HG3 1 56 TRP H 3.707 2.009 5.194 4.450 4.024 4.899 . 0 0 "[ . 1 .]" 1
259 1 55 GLU HG2 1 56 TRP H 3.811 2.033 5.361 4.542 3.723 4.869 . 0 0 "[ . 1 .]" 1
260 1 47 THR H 1 48 VAL HB 3.633 . 5.273 4.745 3.773 5.031 . 0 0 "[ . 1 .]" 1
261 1 30 GLN HB2 1 31 SER H 3.435 . 4.923 2.550 2.386 2.878 . 0 0 "[ . 1 .]" 1
262 1 37 ASP HB3 1 40 PHE H 3.503 . 5.044 3.846 3.384 4.262 . 0 0 "[ . 1 .]" 1
263 1 37 ASP HB2 1 40 PHE H 2.429 . 3.143 3.158 3.145 3.171 0.028 6 0 "[ . 1 .]" 1
264 1 12 PHE HA 1 15 LEU HB3 2.980 . 4.015 4.023 4.018 4.029 0.014 3 0 "[ . 1 .]" 1
265 1 12 PHE HA 1 15 LEU HB2 2.529 . 3.320 2.672 2.613 2.734 . 0 0 "[ . 1 .]" 1
266 1 12 PHE HA 1 15 LEU HG 3.372 . 4.813 2.083 1.928 2.172 0.004 2 0 "[ . 1 .]" 1
267 1 31 SER HA 1 34 ILE HG13 2.661 . 3.422 2.696 2.158 3.144 . 0 0 "[ . 1 .]" 1
268 1 23 LYS HA 1 57 CYS HA 3.336 . 4.749 4.754 4.661 4.774 0.025 13 0 "[ . 1 .]" 1
269 1 11 ILE HB 1 12 PHE QD 3.160 . 3.968 2.637 2.412 3.051 . 0 0 "[ . 1 .]" 1
270 1 40 PHE QD 1 41 TYR HA 3.608 2.060 5.229 4.957 4.420 5.236 0.007 5 0 "[ . 1 .]" 1
271 1 51 SER HA 1 53 PHE H 3.711 2.010 5.412 4.326 4.069 4.784 . 0 0 "[ . 1 .]" 1
272 1 29 LEU HA 1 31 SER H 3.709 2.010 5.408 4.770 4.673 4.897 . 0 0 "[ . 1 .]" 1
273 1 38 PRO HA 1 40 PHE H 3.514 . 5.064 4.400 4.131 4.675 . 0 0 "[ . 1 .]" 1
274 1 55 GLU HA 1 57 CYS H 3.490 . 5.020 3.949 3.825 4.102 . 0 0 "[ . 1 .]" 1
275 1 23 LYS HG3 1 57 CYS HA 3.041 . 4.113 2.579 1.885 4.145 0.032 3 0 "[ . 1 .]" 1
276 1 42 LYS HB3 1 43 ILE H 3.310 . 4.702 3.590 3.169 3.898 . 0 0 "[ . 1 .]" 1
277 1 23 LYS HB2 1 57 CYS HA 3.145 . 3.961 2.958 1.996 3.594 . 0 0 "[ . 1 .]" 1
278 1 23 LYS HB3 1 57 CYS HA 3.489 . 4.535 2.382 2.218 2.619 . 0 0 "[ . 1 .]" 1
279 1 23 LYS HD2 1 57 CYS HA 3.489 . 5.019 3.785 2.536 4.265 . 0 0 "[ . 1 .]" 1
280 1 23 LYS HG2 1 57 CYS HA 3.608 . 5.044 3.324 3.133 3.600 . 0 0 "[ . 1 .]" 1
281 1 14 GLU HA 1 18 ARG H 3.511 2.184 5.058 3.887 3.782 4.130 . 0 0 "[ . 1 .]" 1
282 1 52 LEU HA 1 56 TRP H 3.550 . 5.126 4.468 4.115 4.844 . 0 0 "[ . 1 .]" 1
283 1 9 ARG HA 1 13 PHE H 3.483 . 5.009 4.761 4.665 4.851 . 0 0 "[ . 1 .]" 1
284 1 17 ASP H 1 56 TRP HE1 3.183 . 4.477 4.278 4.152 4.345 . 0 0 "[ . 1 .]" 1
285 1 13 PHE QD 1 56 TRP HE1 3.864 2.046 5.683 5.221 5.147 5.277 . 0 0 "[ . 1 .]" 1
286 1 16 PHE H 1 56 TRP HE1 3.838 2.040 5.637 5.657 5.625 5.675 0.038 2 0 "[ . 1 .]" 1
287 1 16 PHE H 1 18 ARG H 3.486 . 5.014 3.755 3.634 3.873 . 0 0 "[ . 1 .]" 1
288 1 18 ARG H 1 19 TYR QD 3.630 2.045 5.268 4.559 3.792 5.272 0.004 4 0 "[ . 1 .]" 1
289 1 27 TRP HE1 1 50 GLU H 3.789 2.028 5.550 4.821 4.671 4.933 . 0 0 "[ . 1 .]" 1
290 1 27 TRP H 1 29 LEU H 3.399 . 4.859 4.181 4.030 4.377 . 0 0 "[ . 1 .]" 1
291 1 39 ASP H 1 41 TYR H 3.641 . 5.287 3.811 3.657 4.092 . 0 0 "[ . 1 .]" 1
292 1 46 ASP H 1 48 VAL H 3.613 . 5.239 4.076 3.850 4.317 . 0 0 "[ . 1 .]" 1
293 1 13 PHE QD 1 56 TRP H 3.372 . 4.813 3.807 3.613 3.915 . 0 0 "[ . 1 .]" 1
294 1 13 PHE HZ 1 56 TRP H 3.213 . 4.530 3.930 3.808 4.033 . 0 0 "[ . 1 .]" 1
295 1 27 TRP HD1 1 28 SER H 3.273 . 4.636 3.668 3.446 3.883 . 0 0 "[ . 1 .]" 1
296 1 28 SER H 1 30 GLN H 3.805 2.032 5.578 3.918 3.840 4.062 . 0 0 "[ . 1 .]" 1
297 1 11 ILE H 1 13 PHE H 3.499 . 5.036 4.758 4.666 4.830 . 0 0 "[ . 1 .]" 1
298 1 12 PHE QD 1 13 PHE H 3.857 2.044 5.669 4.512 4.461 4.563 . 0 0 "[ . 1 .]" 1
299 1 13 PHE H 1 15 LEU H 3.577 . 5.174 4.465 4.329 4.573 . 0 0 "[ . 1 .]" 1
300 1 13 PHE H 1 16 PHE QD 3.998 2.076 5.919 3.077 2.924 3.163 . 0 0 "[ . 1 .]" 1
301 1 25 SER H 1 26 THR H 3.821 2.036 5.606 3.069 2.723 3.543 . 0 0 "[ . 1 .]" 1
302 1 26 THR H 1 29 LEU H 3.484 . 5.010 4.544 4.313 4.912 . 0 0 "[ . 1 .]" 1
303 1 23 LYS H 1 24 PHE QD 3.822 2.036 5.608 3.648 3.099 5.628 0.020 10 0 "[ . 1 .]" 1
304 1 23 LYS H 1 25 SER H 3.680 2.003 5.358 4.194 3.681 4.474 . 0 0 "[ . 1 .]" 1
305 1 5 ASP H 1 8 GLU H 2.912 . 3.998 3.989 3.808 4.022 0.024 12 0 "[ . 1 .]" 1
306 1 29 LEU H 1 31 SER H 3.346 . 4.767 4.004 3.896 4.088 . 0 0 "[ . 1 .]" 1
307 1 31 SER H 1 33 LYS H 3.730 2.015 5.445 3.660 3.474 3.853 . 0 0 "[ . 1 .]" 1
308 1 47 THR H 1 49 ARG H 3.377 . 4.820 3.875 3.010 4.096 . 0 0 "[ . 1 .]" 1
309 1 30 GLN H 1 32 LYS H 3.836 2.039 5.633 3.986 3.747 4.219 . 0 0 "[ . 1 .]" 1
310 1 40 PHE H 1 41 TYR QD 3.941 2.063 5.818 4.272 3.776 5.008 . 0 0 "[ . 1 .]" 1
311 1 40 PHE H 1 42 LYS H 3.582 . 5.184 4.159 3.931 4.455 . 0 0 "[ . 1 .]" 1
312 1 27 TRP HE3 1 30 GLN H 3.800 2.031 5.569 5.499 5.303 5.602 0.034 8 0 "[ . 1 .]" 1
313 1 23 LYS H 1 56 TRP HZ3 3.771 2.024 5.518 5.441 5.093 5.532 0.014 5 0 "[ . 1 .]" 1
314 1 51 SER H 1 53 PHE H 3.683 2.004 5.362 4.545 4.421 4.733 . 0 0 "[ . 1 .]" 1
315 1 56 TRP HE3 1 57 CYS H 3.010 . 4.171 3.807 3.748 3.856 . 0 0 "[ . 1 .]" 1
316 1 56 TRP HZ3 1 57 CYS H 3.709 2.010 5.409 5.433 5.427 5.451 0.042 15 0 "[ . 1 .]" 1
317 1 14 GLU H 1 16 PHE H 3.802 2.031 5.573 3.374 3.324 3.412 . 0 0 "[ . 1 .]" 1
318 1 19 TYR QD 1 20 LYS H 3.959 2.067 5.850 4.454 4.200 4.914 . 0 0 "[ . 1 .]" 1
319 1 13 PHE HZ 1 55 GLU H 3.899 2.054 5.745 4.816 4.544 5.079 . 0 0 "[ . 1 .]" 1
320 1 17 ASP H 1 19 TYR H 3.241 . 4.581 3.777 3.659 4.005 . 0 0 "[ . 1 .]" 1
321 1 15 LEU H 1 17 ASP H 3.583 . 5.185 4.075 3.876 4.194 . 0 0 "[ . 1 .]" 1
322 1 16 PHE QD 1 17 ASP H 3.769 2.025 5.515 4.621 4.565 4.684 . 0 0 "[ . 1 .]" 1
323 1 12 PHE HZ 1 42 LYS H 3.468 . 4.982 2.825 2.417 3.046 . 0 0 "[ . 1 .]" 1
324 1 49 ARG H 1 50 GLU H 2.698 . 3.619 2.816 2.669 2.913 . 0 0 "[ . 1 .]" 1
325 1 48 VAL H 1 50 GLU H 3.266 . 4.624 4.188 3.938 4.393 . 0 0 "[ . 1 .]" 1
326 1 27 TRP HZ2 1 49 ARG HE 3.141 . 4.403 6.189 5.976 6.379 1.976 14 15 [-************+*] 1
327 1 27 TRP HZ2 1 40 PHE QD 3.279 . 4.532 4.555 4.497 4.576 0.044 10 0 "[ . 1 .]" 1
328 1 27 TRP HZ2 1 40 PHE HZ 2.954 . 4.072 2.705 2.190 3.689 . 0 0 "[ . 1 .]" 1
329 1 13 PHE QD 1 14 GLU H 4.035 2.085 5.738 3.816 3.784 3.869 . 0 0 "[ . 1 .]" 1
330 1 21 LEU H 1 56 TRP HH2 3.196 . 4.501 2.712 2.613 2.902 . 0 0 "[ . 1 .]" 1
331 1 21 LEU H 1 56 TRP HZ3 3.419 . 4.895 4.954 4.919 4.978 0.083 3 0 "[ . 1 .]" 1
332 1 13 PHE QD 1 56 TRP HD1 3.789 2.028 4.373 3.129 3.037 3.187 . 0 0 "[ . 1 .]" 1
333 1 10 ASN HD22 1 13 PHE QD 3.763 2.022 5.503 4.963 4.600 5.514 0.010 2 0 "[ . 1 .]" 1
334 1 10 ASN HD22 1 13 PHE HZ 3.183 . 4.477 4.486 4.481 4.496 0.019 2 0 "[ . 1 .]" 1
335 1 25 SER HB3 1 30 GLN HE22 3.323 . 4.726 3.042 2.395 3.470 . 0 0 "[ . 1 .]" 1
336 1 25 SER HB2 1 30 GLN HE22 3.245 . 4.587 4.125 2.996 4.591 0.004 15 0 "[ . 1 .]" 1
337 1 56 TRP H 1 58 GLY H 3.542 . 5.113 4.529 4.430 4.650 . 0 0 "[ . 1 .]" 1
338 1 27 TRP HH2 1 40 PHE QD 2.941 . 4.050 4.011 3.784 4.099 0.049 15 0 "[ . 1 .]" 1
339 1 27 TRP HH2 1 40 PHE HZ 3.599 . 5.213 4.316 3.785 5.196 . 0 0 "[ . 1 .]" 1
340 1 40 PHE QD 1 41 TYR QD 3.966 2.069 5.621 4.407 3.633 5.032 . 0 0 "[ . 1 .]" 1
341 1 13 PHE QD 1 52 LEU HA 3.444 . 4.939 4.219 3.885 4.570 . 0 0 "[ . 1 .]" 1
342 1 13 PHE QD 1 56 TRP HA 3.755 2.107 4.918 3.697 3.412 3.802 . 0 0 "[ . 1 .]" 1
343 1 13 PHE QD 1 56 TRP HB2 3.862 2.074 5.679 2.506 2.391 2.546 . 0 0 "[ . 1 .]" 1
344 1 13 PHE QD 1 52 LEU HB2 3.548 2.033 5.124 4.133 4.053 4.195 . 0 0 "[ . 1 .]" 1
345 1 13 PHE QD 1 56 TRP HB3 3.595 . 4.922 2.968 2.826 3.230 . 0 0 "[ . 1 .]" 1
346 1 13 PHE QD 1 55 GLU HB2 3.884 2.092 4.726 4.617 4.347 4.733 0.007 11 0 "[ . 1 .]" 1
347 1 13 PHE QD 1 52 LEU HB3 3.352 2.048 4.778 2.686 2.369 2.881 . 0 0 "[ . 1 .]" 1
348 1 9 ARG HG3 1 13 PHE QD 3.626 . 5.262 4.240 4.197 4.392 . 0 0 "[ . 1 .]" 1
349 1 9 ARG HG2 1 13 PHE QD 3.853 2.104 5.664 5.643 5.418 5.680 0.017 15 0 "[ . 1 .]" 1
350 1 25 SER HB3 1 30 GLN HE21 3.424 . 4.903 3.168 2.210 4.549 . 0 0 "[ . 1 .]" 1
351 1 25 SER HB2 1 30 GLN HE21 3.600 . 5.216 4.289 3.137 5.226 0.010 12 0 "[ . 1 .]" 1
352 1 27 TRP HZ2 1 49 ARG HA 3.746 2.018 5.212 5.035 4.957 5.132 . 0 0 "[ . 1 .]" 1
353 1 27 TRP HZ2 1 49 ARG HB3 2.962 . 4.086 2.903 2.853 2.950 . 0 0 "[ . 1 .]" 1
354 1 27 TRP HZ2 1 49 ARG HB2 2.905 . 3.985 2.591 2.434 2.748 . 0 0 "[ . 1 .]" 1
355 1 27 TRP HZ2 1 49 ARG HG3 3.684 2.004 5.120 4.832 4.686 4.992 . 0 0 "[ . 1 .]" 1
356 1 27 TRP HZ2 1 49 ARG HD2 2.954 . 4.073 3.511 3.303 3.753 . 0 0 "[ . 1 .]" 1
357 1 27 TRP HZ2 1 49 ARG HD3 3.169 . 4.422 3.957 3.694 4.206 . 0 0 "[ . 1 .]" 1
358 1 19 TYR QD 1 34 ILE HA 3.818 2.042 5.361 3.931 3.021 5.220 . 0 0 "[ . 1 .]" 1
359 1 15 LEU HA 1 19 TYR QD 3.398 . 4.858 3.916 3.000 4.865 0.007 4 0 "[ . 1 .]" 1
360 1 18 ARG HB3 1 19 TYR QD 3.345 . 4.765 2.855 1.968 3.673 . 0 0 "[ . 1 .]" 1
361 1 18 ARG HB2 1 19 TYR QD 3.466 2.068 4.977 4.400 3.691 4.992 0.015 9 0 "[ . 1 .]" 1
362 1 19 TYR QD 1 34 ILE HB 3.581 2.066 4.945 4.351 2.339 4.949 0.004 12 0 "[ . 1 .]" 1
363 1 18 ARG HD2 1 19 TYR QD 3.582 2.039 5.183 4.557 3.510 5.191 0.008 3 0 "[ . 1 .]" 1
364 1 19 TYR QD 1 37 ASP HB3 3.471 . 4.987 4.933 4.420 5.005 0.018 1 0 "[ . 1 .]" 1
365 1 19 TYR QD 1 37 ASP HB2 3.626 2.034 5.261 4.826 4.433 5.184 . 0 0 "[ . 1 .]" 1
366 1 23 LYS HA 1 56 TRP HZ3 2.912 . 3.998 4.070 4.049 4.101 0.103 7 0 "[ . 1 .]" 1
367 1 21 LEU HB3 1 56 TRP HZ3 3.186 . 4.484 4.406 4.215 4.519 0.035 7 0 "[ . 1 .]" 1
368 1 21 LEU HB2 1 56 TRP HZ3 2.863 . 3.911 3.320 3.140 3.458 . 0 0 "[ . 1 .]" 1
369 1 16 PHE QD 1 56 TRP HB2 3.289 2.002 4.666 3.845 3.558 4.041 . 0 0 "[ . 1 .]" 1
370 1 13 PHE HA 1 56 TRP HZ3 2.171 . 2.687 2.931 2.924 2.943 0.256 7 0 "[ . 1 .]" 1
371 1 13 PHE HB3 1 56 TRP HZ3 3.618 . 5.246 4.756 4.687 4.882 . 0 0 "[ . 1 .]" 1
372 1 16 PHE QD 1 56 TRP HB3 3.104 . 4.339 2.960 2.901 3.155 . 0 0 "[ . 1 .]" 1
373 1 21 LEU HG 1 56 TRP HZ3 3.256 . 4.607 3.983 3.419 4.610 0.003 1 0 "[ . 1 .]" 1
374 1 15 LEU HB2 1 16 PHE QD 3.924 2.059 5.789 3.131 3.045 3.205 . 0 0 "[ . 1 .]" 1
375 1 15 LEU HB3 1 16 PHE QD 3.953 2.066 5.840 4.352 4.237 4.484 . 0 0 "[ . 1 .]" 1
376 1 18 ARG HA 1 19 TYR QD 4.090 2.098 5.651 4.490 4.057 5.424 . 0 0 "[ . 1 .]" 1
377 1 13 PHE HZ 1 56 TRP HA 3.372 . 4.813 4.823 4.751 4.842 0.029 13 0 "[ . 1 .]" 1
378 1 9 ARG HD2 1 13 PHE HZ 3.679 2.003 5.355 2.487 1.994 3.759 0.009 12 0 "[ . 1 .]" 1
379 1 13 PHE HZ 1 55 GLU HG2 3.585 . 5.188 4.752 4.074 5.199 0.011 1 0 "[ . 1 .]" 1
380 1 13 PHE HZ 1 55 GLU HB2 2.606 . 3.457 2.532 2.136 2.821 . 0 0 "[ . 1 .]" 1
381 1 13 PHE HZ 1 55 GLU HG3 3.122 . 4.198 3.817 3.086 4.204 0.006 4 0 "[ . 1 .]" 1
382 1 9 ARG HG2 1 13 PHE HZ 3.719 2.012 5.426 3.861 3.630 4.163 . 0 0 "[ . 1 .]" 1
383 1 10 ASN HA 1 14 GLU H 3.339 . 4.754 3.805 3.699 4.027 . 0 0 "[ . 1 .]" 1
384 1 17 ASP HB2 1 56 TRP HZ2 3.538 2.006 5.105 2.660 2.301 2.916 . 0 0 "[ . 1 .]" 1
385 1 17 ASP HB3 1 56 TRP HZ2 3.455 2.015 4.958 4.129 3.814 4.315 . 0 0 "[ . 1 .]" 1
386 1 13 PHE HB3 1 56 TRP HD1 2.512 . 3.291 1.888 1.883 1.895 . 0 0 "[ . 1 .]" 1
387 1 13 PHE HA 1 56 TRP HD1 2.474 . 3.223 3.620 3.609 3.630 0.407 1 0 "[ . 1 .]" 1
388 1 13 PHE HB2 1 56 TRP HD1 3.056 . 4.253 3.105 2.984 3.268 . 0 0 "[ . 1 .]" 1
389 1 12 PHE HB3 1 56 TRP HZ3 3.743 2.018 5.468 5.487 5.475 5.496 0.028 5 0 "[ . 1 .]" 1
390 1 15 LEU HG 1 16 PHE QD 3.523 . 5.079 5.107 5.099 5.118 0.039 5 0 "[ . 1 .]" 1
391 1 16 PHE HB3 1 56 TRP HZ2 3.599 . 5.213 3.488 3.435 3.557 . 0 0 "[ . 1 .]" 1
392 1 16 PHE HB2 1 56 TRP HZ2 3.621 . 5.036 4.036 3.989 4.099 . 0 0 "[ . 1 .]" 1
393 1 21 LEU HB3 1 56 TRP HH2 3.303 . 4.690 3.692 3.518 4.023 . 0 0 "[ . 1 .]" 1
394 1 21 LEU HB2 1 56 TRP HH2 2.929 . 4.028 1.998 1.842 2.325 0.010 5 0 "[ . 1 .]" 1
395 1 21 LEU HG 1 56 TRP HH2 3.685 2.004 5.220 3.269 3.148 3.465 . 0 0 "[ . 1 .]" 1
396 1 23 LYS HE2 1 56 TRP HZ2 3.497 . 4.784 4.800 4.793 4.812 0.029 4 0 "[ . 1 .]" 1
397 1 12 PHE QD 1 15 LEU HB3 4.055 2.090 6.020 5.587 5.445 5.789 . 0 0 "[ . 1 .]" 1
398 1 12 PHE QD 1 15 LEU HB2 4.061 2.091 6.031 4.558 4.417 4.723 . 0 0 "[ . 1 .]" 1
399 1 12 PHE QD 1 42 LYS HB2 4.056 2.090 4.756 3.515 3.230 4.022 . 0 0 "[ . 1 .]" 1
400 1 12 PHE HZ 1 42 LYS HB2 3.596 . 5.208 2.962 2.702 3.150 . 0 0 "[ . 1 .]" 1
401 1 12 PHE HZ 1 42 LYS HB3 3.793 2.029 5.558 4.368 3.642 4.618 . 0 0 "[ . 1 .]" 1
402 1 12 PHE QD 1 43 ILE HG12 3.408 2.042 4.875 4.059 2.906 4.891 0.017 5 0 "[ . 1 .]" 1
403 1 12 PHE HZ 1 43 ILE HG12 3.614 2.085 5.239 4.014 3.012 4.912 . 0 0 "[ . 1 .]" 1
404 1 12 PHE QD 1 43 ILE HG13 3.293 2.106 4.556 3.685 3.411 4.053 . 0 0 "[ . 1 .]" 1
405 1 12 PHE HZ 1 43 ILE HG13 3.349 . 4.449 3.731 2.849 4.455 0.005 1 0 "[ . 1 .]" 1
406 1 5 ASP HB2 1 6 ILE H 3.398 . 4.858 4.335 3.773 4.597 . 0 0 "[ . 1 .]" 1
407 1 27 TRP HZ3 1 53 PHE HB2 3.313 . 4.707 2.437 1.990 2.701 . 0 0 "[ . 1 .]" 1
408 1 27 TRP HZ3 1 53 PHE HB3 2.944 . 4.054 2.744 2.388 3.176 . 0 0 "[ . 1 .]" 1
409 1 27 TRP HE3 1 53 PHE HB2 3.286 . 4.431 3.476 2.982 3.835 . 0 0 "[ . 1 .]" 1
410 1 27 TRP HE3 1 53 PHE HB3 2.810 . 3.817 3.759 3.592 3.840 0.023 10 0 "[ . 1 .]" 1
411 1 27 TRP HH2 1 49 ARG HD2 3.573 . 5.167 4.377 4.255 4.501 . 0 0 "[ . 1 .]" 1
412 1 27 TRP HH2 1 49 ARG HD3 3.220 . 4.544 4.052 3.916 4.188 . 0 0 "[ . 1 .]" 1
413 1 27 TRP HH2 1 49 ARG HB2 3.579 . 5.178 2.842 2.771 2.941 . 0 0 "[ . 1 .]" 1
414 1 27 TRP HH2 1 49 ARG HB3 3.144 . 4.409 1.949 1.914 2.013 0.015 15 0 "[ . 1 .]" 1
415 1 27 TRP HH2 1 49 ARG HG3 3.345 2.325 4.765 4.798 4.778 4.825 0.060 12 0 "[ . 1 .]" 1
416 1 27 TRP HH2 1 49 ARG HG2 3.713 2.011 4.831 4.348 4.292 4.415 . 0 0 "[ . 1 .]" 1
417 1 27 TRP HD1 1 50 GLU HB2 3.173 . 4.460 4.500 4.478 4.525 0.065 7 0 "[ . 1 .]" 1
418 1 27 TRP HD1 1 50 GLU HB3 2.719 . 3.656 3.710 3.696 3.721 0.064 14 0 "[ . 1 .]" 1
419 1 34 ILE HB 1 40 PHE QD 3.351 . 4.775 3.901 2.085 4.546 . 0 0 "[ . 1 .]" 1
420 1 34 ILE HG13 1 40 PHE QD 3.632 2.040 4.981 3.010 2.312 3.852 . 0 0 "[ . 1 .]" 1
421 1 34 ILE HG12 1 40 PHE QD 3.235 2.003 4.294 3.117 1.997 3.871 0.006 10 0 "[ . 1 .]" 1
422 1 28 SER HB3 1 30 GLN H 3.716 2.011 5.421 5.059 5.005 5.152 . 0 0 "[ . 1 .]" 1
423 1 10 ASN HA 1 13 PHE QD 3.628 2.006 5.265 2.154 2.042 2.261 . 0 0 "[ . 1 .]" 1
424 1 11 ILE HA 1 15 LEU H 3.601 . 5.217 4.081 3.929 4.269 . 0 0 "[ . 1 .]" 1
425 1 53 PHE HA 1 56 TRP HE3 3.371 . 4.810 2.385 2.129 2.541 . 0 0 "[ . 1 .]" 1
426 1 9 ARG HD3 1 10 ASN HD22 3.106 . 4.342 3.967 2.499 4.353 0.011 13 0 "[ . 1 .]" 1
427 1 9 ARG HD2 1 10 ASN HD22 2.924 . 4.019 3.837 2.578 4.043 0.024 14 0 "[ . 1 .]" 1
428 1 9 ARG HB3 1 10 ASN HD22 3.725 2.014 5.437 5.184 4.366 5.439 0.002 10 0 "[ . 1 .]" 1
429 1 9 ARG HG3 1 10 ASN HD22 3.065 . 4.270 2.719 2.479 2.891 . 0 0 "[ . 1 .]" 1
430 1 43 ILE HB 1 49 ARG HE 3.639 . 5.285 2.931 2.622 3.374 . 0 0 "[ . 1 .]" 1
431 1 29 LEU HB3 1 30 GLN HE21 3.641 . 5.287 3.037 2.477 4.060 . 0 0 "[ . 1 .]" 1
432 1 29 LEU HB2 1 30 GLN HE21 3.563 . 5.150 4.478 3.964 5.061 . 0 0 "[ . 1 .]" 1
433 1 29 LEU HB2 1 30 GLN HE22 3.334 . 4.745 3.742 2.730 4.688 . 0 0 "[ . 1 .]" 1
434 1 29 LEU HB3 1 30 GLN HE22 3.307 . 4.696 2.423 1.919 3.073 . 0 0 "[ . 1 .]" 1
435 1 31 SER HB2 1 40 PHE HZ 3.173 . 4.460 2.171 1.888 2.931 0.032 5 0 "[ . 1 .]" 1
436 1 31 SER HB2 1 40 PHE QD 3.415 2.061 4.889 4.445 3.710 4.873 . 0 0 "[ . 1 .]" 1
437 1 34 ILE HG12 1 40 PHE HZ 3.390 . 4.623 4.675 4.650 4.687 0.064 7 0 "[ . 1 .]" 1
438 1 31 SER HB3 1 40 PHE QD 3.469 . 4.528 4.555 4.542 4.567 0.039 10 0 "[ . 1 .]" 1
439 1 16 PHE QD 1 52 LEU HB3 3.286 2.064 4.661 3.837 3.248 4.121 . 0 0 "[ . 1 .]" 1
440 1 16 PHE QD 1 52 LEU HB2 3.617 2.077 4.421 4.490 4.473 4.517 0.096 2 0 "[ . 1 .]" 1
441 1 16 PHE HZ 1 53 PHE HB2 3.398 . 4.307 3.232 3.037 3.409 . 0 0 "[ . 1 .]" 1
442 1 16 PHE HZ 1 53 PHE HB3 3.051 . 4.144 3.663 3.394 4.150 0.006 8 0 "[ . 1 .]" 1
443 1 9 ARG HA 1 12 PHE QD 3.890 2.051 5.728 4.456 3.941 4.744 . 0 0 "[ . 1 .]" 1
444 1 8 GLU HA 1 12 PHE QD 3.782 2.027 5.538 5.333 4.564 5.548 0.010 3 0 "[ . 1 .]" 1
445 1 50 GLU HG2 1 51 SER H 3.232 . 4.564 4.602 4.572 4.627 0.063 15 0 "[ . 1 .]" 1
446 1 27 TRP HD1 1 50 GLU HG2 3.193 . 4.495 3.210 3.101 3.426 . 0 0 "[ . 1 .]" 1
447 1 27 TRP HE3 1 50 GLU HG2 3.470 . 4.985 5.011 4.995 5.038 0.053 4 0 "[ . 1 .]" 1
448 1 35 GLU HG2 1 40 PHE QD 3.584 . 4.207 3.439 2.276 4.216 0.009 5 0 "[ . 1 .]" 1
449 1 16 PHE HB3 1 56 TRP HH2 3.695 2.007 5.384 1.968 1.958 1.978 0.049 4 0 "[ . 1 .]" 1
450 1 27 TRP HZ2 1 31 SER HB2 3.470 . 4.985 3.287 3.115 3.567 . 0 0 "[ . 1 .]" 1
451 1 27 TRP HZ2 1 31 SER HB3 3.583 . 5.147 3.050 2.765 3.611 . 0 0 "[ . 1 .]" 1
452 1 15 LEU HB2 1 16 PHE HA 3.257 . 4.608 3.704 3.626 3.801 . 0 0 "[ . 1 .]" 1
453 1 9 ARG HA 1 12 PHE HB3 3.583 . 5.169 5.181 5.166 5.192 0.023 4 0 "[ . 1 .]" 1
454 1 9 ARG HA 1 12 PHE HB2 3.314 . 4.710 3.496 3.447 3.541 . 0 0 "[ . 1 .]" 1
455 1 30 GLN HA 1 33 LYS HG2 3.426 . 4.499 3.873 2.320 4.511 0.012 3 0 "[ . 1 .]" 1
456 1 30 GLN HA 1 33 LYS HB2 3.615 . 5.173 3.829 3.106 5.184 0.011 7 0 "[ . 1 .]" 1
457 1 18 ARG HD3 1 19 TYR QD 3.592 . 5.202 4.705 3.381 5.212 0.010 5 0 "[ . 1 .]" 1
458 1 8 GLU HB2 1 12 PHE QD 3.972 2.070 5.874 5.189 4.782 5.583 . 0 0 "[ . 1 .]" 1
459 1 51 SER HA 1 54 GLU HG3 3.008 . 4.168 2.280 2.135 3.032 . 0 0 "[ . 1 .]" 1
460 1 10 ASN HA 1 13 PHE HB2 2.867 . 3.918 3.104 3.028 3.149 . 0 0 "[ . 1 .]" 1
461 1 10 ASN HA 1 13 PHE HB3 3.098 . 4.327 3.970 3.956 3.990 . 0 0 "[ . 1 .]" 1
462 1 54 GLU HA 1 57 CYS HB3 3.411 . 4.880 2.859 2.505 3.244 . 0 0 "[ . 1 .]" 1
463 1 54 GLU HA 1 57 CYS HB2 3.031 . 4.208 3.132 2.404 3.921 . 0 0 "[ . 1 .]" 1
464 1 39 ASP HA 1 42 LYS HG3 3.152 . 4.211 3.280 2.801 4.211 0.000 4 0 "[ . 1 .]" 1
465 1 39 ASP HA 1 42 LYS HG2 2.756 . 3.274 2.343 1.783 3.290 0.016 9 0 "[ . 1 .]" 1
466 1 39 ASP HA 1 42 LYS HB2 3.567 . 5.157 3.940 3.067 4.505 . 0 0 "[ . 1 .]" 1
467 1 29 LEU HA 1 32 LYS HG3 2.536 . 3.333 3.164 2.687 3.364 0.031 4 0 "[ . 1 .]" 1
468 1 56 TRP HA 1 59 GLU HG2 3.310 . 4.702 2.823 2.242 4.263 . 0 0 "[ . 1 .]" 1
469 1 39 ASP HA 1 42 LYS HE2 3.233 . 4.376 3.539 1.896 4.381 0.005 11 0 "[ . 1 .]" 1
470 1 28 SER HB2 1 31 SER HA 3.655 . 5.313 5.400 5.390 5.409 0.096 9 0 "[ . 1 .]" 1
471 1 21 LEU HB3 1 30 GLN HG3 3.515 . 5.066 2.146 1.948 2.571 0.017 12 0 "[ . 1 .]" 1
472 1 7 ASP HA 1 10 ASN HB2 3.315 . 4.598 4.264 3.597 4.604 0.006 13 0 "[ . 1 .]" 1
473 1 26 THR HB 1 28 SER HB2 3.477 . 4.999 5.031 5.007 5.043 0.044 5 0 "[ . 1 .]" 1
474 1 45 ASP HA 1 46 ASP HB3 3.526 . 5.085 4.598 4.503 4.738 . 0 0 "[ . 1 .]" 1
475 1 45 ASP HA 1 46 ASP HB2 3.535 . 5.100 4.411 4.152 4.664 . 0 0 "[ . 1 .]" 1
476 1 30 GLN HA 1 33 LYS HE2 3.669 2.000 5.337 4.154 2.130 5.358 0.021 6 0 "[ . 1 .]" 1
477 1 30 GLN HA 1 33 LYS HD2 3.673 2.002 5.203 3.580 1.998 5.222 0.019 15 0 "[ . 1 .]" 1
478 1 26 THR HB 1 27 TRP HB3 3.691 2.006 5.376 4.194 4.064 4.261 . 0 0 "[ . 1 .]" 1
479 1 38 PRO HA 1 41 TYR HB3 3.865 2.046 5.684 4.431 4.076 5.404 . 0 0 "[ . 1 .]" 1
480 1 8 GLU HG2 1 43 ILE HG12 3.485 . 5.012 4.214 3.144 5.001 . 0 0 "[ . 1 .]" 1
481 1 23 LYS HD3 1 57 CYS HA 3.146 . 4.299 3.958 3.035 4.307 0.009 6 0 "[ . 1 .]" 1
482 1 35 GLU HB2 1 36 ASN H 3.300 . 4.684 3.530 3.160 4.383 . 0 0 "[ . 1 .]" 1
483 1 6 ILE HG12 1 7 ASP H 3.601 . 5.216 5.104 4.242 5.200 . 0 0 "[ . 1 .]" 1
484 1 6 ILE HG13 1 7 ASP H 3.698 2.007 5.389 4.716 4.482 5.398 0.009 10 0 "[ . 1 .]" 1
485 1 23 LYS HE2 1 56 TRP HH2 3.592 . 5.104 3.039 2.646 4.162 . 0 0 "[ . 1 .]" 1
486 1 35 GLU HG2 1 40 PHE HZ 3.641 . 5.289 5.279 4.917 5.313 0.024 9 0 "[ . 1 .]" 1
487 1 14 GLU HG2 1 15 LEU H 3.763 2.022 5.504 4.545 3.776 4.972 . 0 0 "[ . 1 .]" 1
488 1 14 GLU HG3 1 15 LEU H 3.805 2.032 5.578 4.448 3.064 5.003 . 0 0 "[ . 1 .]" 1
489 1 6 ILE HA 1 9 ARG HB3 3.514 . 4.904 3.340 2.931 3.872 . 0 0 "[ . 1 .]" 1
490 1 6 ILE HA 1 9 ARG HB2 3.571 . 5.023 4.757 4.364 5.063 0.040 2 0 "[ . 1 .]" 1
491 1 48 VAL HA 1 51 SER HB2 2.516 . 3.298 2.551 2.107 2.922 . 0 0 "[ . 1 .]" 1
492 1 13 PHE HA 1 56 TRP HE1 3.434 . 4.921 4.073 4.017 4.125 . 0 0 "[ . 1 .]" 1
493 1 12 PHE HZ 1 40 PHE HA 2.575 . 3.403 2.891 2.491 3.296 . 0 0 "[ . 1 .]" 1
494 1 43 ILE HG13 1 44 ARG H 3.637 . 5.281 5.143 4.982 5.294 0.013 1 0 "[ . 1 .]" 1
495 1 41 TYR HB2 1 42 LYS H 3.747 2.018 5.475 3.780 3.599 4.456 . 0 0 "[ . 1 .]" 1
496 1 16 PHE HA 1 21 LEU H 3.549 . 5.126 3.952 3.857 4.095 . 0 0 "[ . 1 .]" 1
497 1 50 GLU HG3 1 51 SER H 3.600 . 5.215 4.293 4.206 4.456 . 0 0 "[ . 1 .]" 1
498 1 27 TRP HD1 1 50 GLU HG3 2.827 . 3.848 3.965 3.946 3.976 0.128 12 0 "[ . 1 .]" 1
499 1 46 ASP HA 1 49 ARG HE 2.810 . 3.817 3.296 3.102 3.518 . 0 0 "[ . 1 .]" 1
500 1 49 ARG HA 1 52 LEU H 3.428 . 4.911 3.757 3.591 3.876 . 0 0 "[ . 1 .]" 1
501 1 12 PHE HZ 1 43 ILE H 3.181 . 4.474 2.054 1.882 2.361 0.006 10 0 "[ . 1 .]" 1
502 1 18 ARG HA 1 20 LYS H 3.304 . 4.692 3.828 3.607 4.066 . 0 0 "[ . 1 .]" 1
503 1 21 LEU HG 1 30 GLN HG2 3.562 . 5.149 5.105 4.475 5.211 0.062 15 0 "[ . 1 .]" 1
504 1 21 LEU HG 1 30 GLN HG3 3.328 . 4.734 4.035 3.553 4.741 0.008 3 0 "[ . 1 .]" 1
505 1 21 LEU HG 1 30 GLN HB3 2.589 . 3.426 3.384 3.107 3.492 0.065 12 0 "[ . 1 .]" 1
506 1 22 ASP HB2 1 24 PHE H 3.437 . 4.926 4.679 4.252 4.927 0.001 4 0 "[ . 1 .]" 1
507 1 23 LYS HG3 1 56 TRP HZ3 3.171 . 4.456 3.348 2.853 3.630 . 0 0 "[ . 1 .]" 1
508 1 21 LEU HB3 1 23 LYS QZ 3.493 . 5.026 2.277 1.936 2.573 0.042 12 0 "[ . 1 .]" 1
509 1 21 LEU HB2 1 23 LYS QZ 3.628 2.011 5.264 2.672 1.579 3.225 0.432 10 0 "[ . 1 .]" 1
510 1 29 LEU HA 1 32 LYS HG2 3.276 . 4.643 3.141 2.360 4.498 . 0 0 "[ . 1 .]" 1
511 1 13 PHE QD 1 16 PHE QD 3.568 . 5.158 2.532 2.369 2.628 . 0 0 "[ . 1 .]" 1
512 1 9 ARG HE 1 10 ASN HD22 2.545 . 3.348 2.442 1.813 3.396 0.048 2 0 "[ . 1 .]" 1
513 1 11 ILE HA 1 14 GLU HB2 2.886 . 3.952 2.981 2.555 3.379 . 0 0 "[ . 1 .]" 1
514 1 13 PHE HA 1 16 PHE HB2 3.424 . 4.904 1.908 1.903 1.914 0.041 2 0 "[ . 1 .]" 1
515 1 15 LEU HA 1 18 ARG HB3 3.631 . 5.269 2.298 2.044 2.572 . 0 0 "[ . 1 .]" 1
516 1 15 LEU HA 1 18 ARG HB2 3.207 . 4.519 3.092 2.673 3.526 . 0 0 "[ . 1 .]" 1
517 1 31 SER HA 1 34 ILE HG12 2.712 . 3.349 2.145 1.759 3.284 0.021 2 0 "[ . 1 .]" 1
518 1 52 LEU HA 1 55 GLU H 2.816 . 3.829 3.771 3.547 3.849 0.020 15 0 "[ . 1 .]" 1
519 1 46 ASP HA 1 49 ARG HD2 3.229 . 4.560 1.940 1.910 2.031 0.012 14 0 "[ . 1 .]" 1
520 1 46 ASP HA 1 49 ARG HD3 3.544 . 5.094 3.466 3.416 3.613 . 0 0 "[ . 1 .]" 1
521 1 46 ASP HA 1 49 ARG HB2 2.878 . 3.937 2.743 2.672 2.794 . 0 0 "[ . 1 .]" 1
522 1 46 ASP HA 1 49 ARG HG2 3.157 . 4.431 3.539 3.476 3.728 . 0 0 "[ . 1 .]" 1
523 1 46 ASP HA 1 49 ARG HG3 3.631 . 5.269 2.036 1.984 2.201 0.008 8 0 "[ . 1 .]" 1
524 1 46 ASP HA 1 49 ARG HB3 2.887 . 3.954 3.979 3.970 3.998 0.044 14 0 "[ . 1 .]" 1
525 1 49 ARG HA 1 52 LEU HB3 3.061 . 4.262 4.284 4.269 4.306 0.044 2 0 "[ . 1 .]" 1
526 1 49 ARG HA 1 52 LEU HB2 3.289 . 4.666 3.230 2.858 3.452 . 0 0 "[ . 1 .]" 1
527 1 51 SER HA 1 54 GLU HB3 3.349 . 4.772 4.709 3.793 4.786 0.014 13 0 "[ . 1 .]" 1
528 1 51 SER HA 1 54 GLU HG2 3.395 . 4.853 3.339 1.917 3.685 0.020 11 0 "[ . 1 .]" 1
529 1 8 GLU HG2 1 43 ILE HG13 3.591 . 4.938 4.093 3.178 4.941 0.002 6 0 "[ . 1 .]" 1
530 1 20 LYS HG2 1 21 LEU H 4.561 2.206 6.915 5.164 4.152 5.804 . 0 0 "[ . 1 .]" 1
531 1 23 LYS H 1 56 TRP HH2 3.661 . 5.323 4.684 4.479 5.072 . 0 0 "[ . 1 .]" 1
532 1 23 LYS HG2 1 56 TRP HZ3 . . 2.108 2.163 2.154 2.172 0.064 11 0 "[ . 1 .]" 1
533 1 45 ASP HB2 1 48 VAL HB 3.265 . 4.623 3.565 2.333 4.647 0.024 7 0 "[ . 1 .]" 1
534 1 43 ILE HG12 1 44 ARG H 3.932 2.061 5.802 4.689 4.189 5.110 . 0 0 "[ . 1 .]" 1
535 1 43 ILE HB 1 44 ARG H 3.361 . 4.792 4.128 4.028 4.223 . 0 0 "[ . 1 .]" 1
536 1 16 PHE HZ 1 53 PHE H 2.997 . 4.148 4.062 3.610 4.160 0.013 9 0 "[ . 1 .]" 1
537 1 56 TRP HE3 1 57 CYS HA 3.210 . 4.524 4.495 4.370 4.538 0.013 12 0 "[ . 1 .]" 1
538 1 31 SER HA 1 40 PHE QD 3.540 . 5.109 4.384 4.129 4.636 . 0 0 "[ . 1 .]" 1
539 1 8 GLU HB2 1 43 ILE HG12 3.319 . 4.718 3.574 2.463 4.721 0.003 8 0 "[ . 1 .]" 1
540 1 8 GLU HB2 1 43 ILE HG13 3.402 . 4.866 3.889 3.123 4.867 0.001 5 0 "[ . 1 .]" 1
541 1 16 PHE HZ 1 52 LEU HB3 2.720 . 3.658 3.707 3.674 3.731 0.073 4 0 "[ . 1 .]" 1
542 1 9 ARG HG3 1 13 PHE HZ 3.107 . 4.343 2.403 1.930 2.822 . 0 0 "[ . 1 .]" 1
543 1 17 ASP HA 1 19 TYR H 2.852 . 3.891 3.909 3.901 3.915 0.024 11 0 "[ . 1 .]" 1
544 1 12 PHE HZ 1 49 ARG HD2 3.715 2.011 5.419 5.105 4.867 5.243 . 0 0 "[ . 1 .]" 1
545 1 12 PHE HZ 1 49 ARG HD3 3.334 . 4.744 3.736 3.474 3.968 . 0 0 "[ . 1 .]" 1
546 1 23 LYS HB2 1 56 TRP HZ3 3.544 . 5.117 4.425 3.989 4.946 . 0 0 "[ . 1 .]" 1
547 1 12 PHE QD 1 40 PHE HA 3.969 2.070 4.198 4.067 3.753 4.202 0.005 2 0 "[ . 1 .]" 1
548 1 12 PHE QD 1 49 ARG HA 3.852 2.076 5.661 3.550 3.288 3.784 . 0 0 "[ . 1 .]" 1
549 1 46 ASP HA 1 48 VAL H 3.516 . 5.066 3.543 3.336 3.798 . 0 0 "[ . 1 .]" 1
550 1 27 TRP HD1 1 28 SER HB2 3.704 2.009 5.010 5.063 5.053 5.082 0.072 11 0 "[ . 1 .]" 1
551 1 27 TRP HD1 1 28 SER HB3 3.117 . 4.362 3.472 3.388 3.663 . 0 0 "[ . 1 .]" 1
552 1 27 TRP HH2 1 31 SER HB2 3.422 . 4.901 4.433 3.772 4.904 0.004 9 0 "[ . 1 .]" 1
553 1 27 TRP HH2 1 31 SER HB3 3.192 . 4.494 3.386 3.202 3.547 . 0 0 "[ . 1 .]" 1
554 1 27 TRP HH2 1 31 SER HA 3.512 . 5.060 5.068 4.963 5.131 0.070 12 0 "[ . 1 .]" 1
555 1 27 TRP HZ2 1 46 ASP HA 3.560 . 5.062 4.567 4.386 4.851 . 0 0 "[ . 1 .]" 1
556 1 46 ASP HA 1 50 GLU H 3.440 . 4.933 4.548 4.374 4.722 . 0 0 "[ . 1 .]" 1
557 1 20 LYS HB3 1 21 LEU H 3.758 2.021 5.495 4.334 4.080 4.698 . 0 0 "[ . 1 .]" 1
558 1 20 LYS HB2 1 21 LEU H 3.154 . 4.426 4.422 4.084 4.480 0.054 5 0 "[ . 1 .]" 1
559 1 18 ARG H 1 20 LYS H 3.485 . 5.012 3.782 3.667 3.889 . 0 0 "[ . 1 .]" 1
560 1 36 ASN HA 1 41 TYR QD 3.626 2.055 5.261 4.899 4.089 5.277 0.015 5 0 "[ . 1 .]" 1
561 1 16 PHE HZ 1 52 LEU HB2 2.777 . 3.760 2.908 2.605 3.339 . 0 0 "[ . 1 .]" 1
562 1 16 PHE HZ 1 53 PHE HA 3.641 . 4.469 4.494 4.482 4.501 0.032 6 0 "[ . 1 .]" 1
563 1 27 TRP HZ3 1 53 PHE HA 3.281 . 4.650 4.483 4.158 4.659 0.009 14 0 "[ . 1 .]" 1
564 1 28 SER HA 1 29 LEU H 3.255 . 4.605 3.507 3.475 3.543 . 0 0 "[ . 1 .]" 1
565 1 12 PHE QD 1 49 ARG HD2 3.881 2.049 5.713 5.694 5.590 5.730 0.017 8 0 "[ . 1 .]" 1
566 1 12 PHE QD 1 49 ARG HD3 3.260 . 4.614 4.436 4.273 4.588 . 0 0 "[ . 1 .]" 1
567 1 12 PHE QD 1 49 ARG HB2 3.707 2.009 4.944 4.963 4.925 4.979 0.035 9 0 "[ . 1 .]" 1
568 1 12 PHE QD 1 49 ARG HG2 4.301 2.146 5.458 3.806 3.576 3.998 . 0 0 "[ . 1 .]" 1
569 1 12 PHE QD 1 49 ARG HB3 3.699 2.079 5.391 3.322 3.263 3.368 . 0 0 "[ . 1 .]" 1
570 1 12 PHE QD 1 49 ARG HG3 3.832 2.200 5.626 5.243 5.076 5.402 . 0 0 "[ . 1 .]" 1
571 1 27 TRP HZ2 1 49 ARG HG2 3.758 2.021 5.327 5.024 4.896 5.115 . 0 0 "[ . 1 .]" 1
572 1 40 PHE HB3 1 41 TYR H 3.029 . 4.205 2.923 2.663 3.289 . 0 0 "[ . 1 .]" 1
573 1 40 PHE HB2 1 41 TYR H 3.031 . 4.208 3.668 2.956 4.211 0.003 10 0 "[ . 1 .]" 1
574 1 28 SER HB2 1 33 LYS H 3.561 . 5.147 4.646 4.428 5.147 0.000 11 0 "[ . 1 .]" 1
575 1 28 SER HB3 1 33 LYS H 3.724 2.013 5.435 5.499 5.471 5.535 0.100 11 0 "[ . 1 .]" 1
576 1 28 SER HB2 1 32 LYS H 3.417 . 4.892 2.358 2.054 2.743 . 0 0 "[ . 1 .]" 1
577 1 28 SER HB3 1 32 LYS H 2.664 . 3.560 3.189 2.869 3.527 . 0 0 "[ . 1 .]" 1
578 1 33 LYS HA 1 35 GLU H 3.632 . 5.272 4.074 3.553 4.622 . 0 0 "[ . 1 .]" 1
579 1 40 PHE QD 1 41 TYR H 3.379 . 4.824 4.551 4.322 4.690 . 0 0 "[ . 1 .]" 1
580 1 36 ASN HA 1 37 ASP H 3.098 . 4.327 3.267 2.988 3.488 . 0 0 "[ . 1 .]" 1
581 1 48 VAL HA 1 52 LEU H 3.737 2.016 5.059 4.895 4.677 5.061 0.002 9 0 "[ . 1 .]" 1
582 1 16 PHE QD 1 52 LEU HA 3.946 2.064 5.828 5.647 5.329 5.834 0.006 12 0 "[ . 1 .]" 1
583 1 8 GLU HG2 1 12 PHE QD 3.790 2.028 5.551 5.481 5.143 5.574 0.023 5 0 "[ . 1 .]" 1
584 1 12 PHE QD 1 42 LYS HG2 4.615 2.219 6.407 5.152 4.366 5.565 . 0 0 "[ . 1 .]" 1
585 1 12 PHE QD 1 42 LYS HB3 2.961 . 4.085 4.046 3.699 4.100 0.015 10 0 "[ . 1 .]" 1
586 1 23 LYS QZ 1 30 GLN HG3 2.739 . 3.693 2.357 1.262 3.476 0.593 9 2 "[ - . +1 .]" 1
587 1 23 LYS QZ 1 30 GLN HG2 3.150 . 4.419 2.445 1.704 3.440 0.182 12 0 "[ . 1 .]" 1
588 1 21 LEU HG 1 23 LYS QZ 4.031 2.084 4.324 3.246 2.800 4.099 . 0 0 "[ . 1 .]" 1
589 1 33 LYS H 1 34 ILE HG13 3.332 . 4.742 4.625 3.926 4.819 0.076 11 0 "[ . 1 .]" 1
590 1 12 PHE HZ 1 40 PHE QD 3.518 . 5.070 4.104 3.554 4.482 . 0 0 "[ . 1 .]" 1
591 1 12 PHE QD 1 40 PHE QD 4.218 2.127 6.261 3.506 2.879 4.011 . 0 0 "[ . 1 .]" 1
592 1 27 TRP HA 1 31 SER H 3.434 . 4.922 4.326 4.165 4.469 . 0 0 "[ . 1 .]" 1
593 1 28 SER HB2 1 30 GLN H 3.118 . 4.362 4.439 4.428 4.456 0.093 11 0 "[ . 1 .]" 1
594 1 28 SER HA 1 30 GLN H 4.299 2.146 6.453 3.229 3.150 3.346 . 0 0 "[ . 1 .]" 1
595 1 27 TRP HA 1 29 LEU H 3.966 2.069 5.863 4.899 4.695 5.158 . 0 0 "[ . 1 .]" 1
596 1 27 TRP HH2 1 49 ARG HA 3.544 . 5.116 3.669 3.618 3.770 . 0 0 "[ . 1 .]" 1
597 1 28 SER HA 1 31 SER H 3.604 . 5.222 1.936 1.914 1.965 0.072 14 0 "[ . 1 .]" 1
598 1 40 PHE QD 1 49 ARG HD2 3.965 2.069 5.707 4.001 3.598 4.265 . 0 0 "[ . 1 .]" 1
599 1 40 PHE QD 1 49 ARG HD3 3.770 2.024 5.037 2.615 2.116 3.103 . 0 0 "[ . 1 .]" 1
600 1 40 PHE HZ 1 49 ARG HD2 3.406 . 4.872 3.670 3.103 4.422 . 0 0 "[ . 1 .]" 1
601 1 40 PHE HZ 1 49 ARG HD3 3.210 . 4.525 3.852 3.342 4.529 0.004 15 0 "[ . 1 .]" 1
602 1 33 LYS HB2 1 34 ILE H 3.369 . 4.807 3.604 2.044 4.101 . 0 0 "[ . 1 .]" 1
603 1 33 LYS HB3 1 34 ILE H 3.259 . 4.612 2.894 2.175 4.137 . 0 0 "[ . 1 .]" 1
604 1 33 LYS HG2 1 34 ILE H 3.761 2.022 5.501 3.527 2.606 5.153 . 0 0 "[ . 1 .]" 1
605 1 37 ASP H 1 39 ASP H 3.705 2.009 5.402 4.679 4.097 5.128 . 0 0 "[ . 1 .]" 1
606 1 28 SER HB3 1 31 SER HA 3.717 2.012 5.422 5.286 4.999 5.441 0.019 1 0 "[ . 1 .]" 1
607 1 26 THR HB 1 28 SER HB3 3.695 2.007 5.384 5.342 5.207 5.423 0.039 11 0 "[ . 1 .]" 1
608 1 26 THR HB 1 27 TRP HA 3.806 2.032 5.581 4.386 4.272 4.487 . 0 0 "[ . 1 .]" 1
609 1 16 PHE HZ 1 52 LEU H 3.721 2.013 5.430 4.666 4.415 4.811 . 0 0 "[ . 1 .]" 1
610 1 15 LEU HA 1 17 ASP H 3.470 . 4.986 4.251 4.111 4.382 . 0 0 "[ . 1 .]" 1
611 1 30 GLN HA 1 31 SER H 3.598 . 5.211 3.553 3.517 3.584 . 0 0 "[ . 1 .]" 1
612 1 23 LYS QZ 1 30 GLN HB3 3.459 . 4.966 2.800 1.925 3.911 0.028 11 0 "[ . 1 .]" 1
613 1 23 LYS QZ 1 30 GLN HB2 3.559 . 4.793 3.169 2.126 4.530 . 0 0 "[ . 1 .]" 1
614 1 6 ILE H 1 8 GLU H 3.788 2.028 5.547 4.497 3.163 5.010 . 0 0 "[ . 1 .]" 1
615 1 10 ASN HB2 1 11 ILE H 2.748 . 3.707 3.150 2.920 3.352 . 0 0 "[ . 1 .]" 1
616 1 21 LEU HA 1 22 ASP HB2 3.228 . 4.557 4.575 4.560 4.604 0.047 10 0 "[ . 1 .]" 1
617 1 22 ASP HB2 1 25 SER HB2 2.612 . 3.467 3.084 2.094 3.476 0.009 7 0 "[ . 1 .]" 1
618 1 22 ASP HB2 1 25 SER HB3 2.553 . 3.364 2.778 2.075 3.392 0.029 10 0 "[ . 1 .]" 1
619 1 22 ASP HB2 1 25 SER H 3.167 . 4.449 3.830 3.331 4.250 . 0 0 "[ . 1 .]" 1
620 1 23 LYS HG2 1 56 TRP HH2 . 2.018 2.903 2.925 2.908 2.952 0.050 10 0 "[ . 1 .]" 1
621 1 23 LYS HG3 1 56 TRP HH2 3.746 2.018 5.379 4.207 2.813 4.702 . 0 0 "[ . 1 .]" 1
622 1 26 THR H 1 30 GLN HE22 3.554 . 5.135 3.382 2.035 4.164 . 0 0 "[ . 1 .]" 1
623 1 57 CYS H 1 59 GLU HB2 2.657 . 3.548 3.608 3.596 3.625 0.077 15 0 "[ . 1 .]" 1
624 1 19 TYR H 1 21 LEU HG 3.726 2.014 5.438 4.904 4.054 5.463 0.026 13 0 "[ . 1 .]" 1
625 1 38 PRO HA 1 41 TYR HA 6.000 2.538 9.462 5.543 5.257 6.324 . 0 0 "[ . 1 .]" 1
626 1 38 PRO HA 1 41 TYR HB2 6.000 2.538 9.462 2.936 2.530 5.652 0.008 13 0 "[ . 1 .]" 1
627 1 41 TYR HB3 1 42 LYS H 6.000 2.538 9.462 4.320 4.130 4.625 . 0 0 "[ . 1 .]" 1
628 1 13 PHE HZ 1 56 TRP HB2 3.510 . 5.057 4.136 4.003 4.344 . 0 0 "[ . 1 .]" 1
629 1 16 PHE QD 1 56 TRP HA 3.836 2.092 5.634 5.724 5.716 5.732 0.098 10 0 "[ . 1 .]" 1
630 1 54 GLU H 1 56 TRP H 3.586 . 5.190 4.367 4.186 4.563 . 0 0 "[ . 1 .]" 1
631 1 52 LEU H 1 53 PHE QD 3.973 2.071 5.875 3.664 3.166 4.207 . 0 0 "[ . 1 .]" 1
632 1 13 PHE QD 1 56 TRP HZ3 3.993 2.075 4.583 4.582 4.470 4.610 0.027 2 0 "[ . 1 .]" 1
633 1 27 TRP HZ2 1 31 SER HA 3.758 2.021 5.495 4.976 4.697 5.385 . 0 0 "[ . 1 .]" 1
634 1 19 TYR H 1 20 LYS HA 3.455 . 4.958 4.177 3.999 4.321 . 0 0 "[ . 1 .]" 1
635 1 27 TRP HD1 1 28 SER HA 3.151 . 4.420 4.131 3.975 4.367 . 0 0 "[ . 1 .]" 1
636 1 52 LEU HA 1 53 PHE QD 3.801 2.031 5.571 5.158 4.820 5.569 . 0 0 "[ . 1 .]" 1
637 1 27 TRP HH2 1 50 GLU HB2 3.338 . 4.752 4.888 4.874 4.902 0.150 10 0 "[ . 1 .]" 1
638 1 27 TRP HH2 1 50 GLU HB3 2.906 . 3.988 3.644 3.588 3.705 . 0 0 "[ . 1 .]" 1
639 1 27 TRP HH2 1 50 GLU HG3 2.781 . 3.767 3.726 3.644 3.771 0.004 15 0 "[ . 1 .]" 1
640 1 27 TRP HH2 1 50 GLU HG2 3.445 . 4.941 5.065 5.054 5.080 0.139 11 0 "[ . 1 .]" 1
641 1 52 LEU HB3 1 53 PHE QD 3.661 . 5.323 5.388 5.367 5.412 0.090 8 0 "[ . 1 .]" 1
642 1 12 PHE HA 1 16 PHE QD 3.901 2.054 5.748 4.244 4.171 4.345 . 0 0 "[ . 1 .]" 1
643 1 53 PHE H 1 54 GLU HG3 2.956 . 4.077 3.529 3.156 4.086 0.009 11 0 "[ . 1 .]" 1
644 1 53 PHE H 1 54 GLU HG2 4.300 2.146 6.454 4.269 3.295 4.932 . 0 0 "[ . 1 .]" 1
645 1 12 PHE QD 1 52 LEU HB3 3.790 2.028 5.551 4.021 3.816 4.301 . 0 0 "[ . 1 .]" 1
646 1 31 SER HB3 1 40 PHE HZ 4.598 2.215 6.982 3.243 2.361 4.306 . 0 0 "[ . 1 .]" 1
647 1 16 PHE HZ 1 34 ILE HG12 3.432 . 4.919 4.968 4.937 4.987 0.068 6 0 "[ . 1 .]" 1
648 1 21 LEU HG 1 56 TRP HZ2 3.657 . 5.316 5.360 5.323 5.394 0.077 2 0 "[ . 1 .]" 1
649 1 23 LYS HE2 1 56 TRP HZ3 3.733 2.015 5.451 2.941 2.009 5.345 0.007 2 0 "[ . 1 .]" 1
650 1 16 PHE QD 1 34 ILE HB 3.947 2.065 5.829 4.753 4.265 5.632 . 0 0 "[ . 1 .]" 1
651 1 16 PHE QD 1 34 ILE HG12 3.500 . 5.039 4.673 4.057 5.052 0.014 15 0 "[ . 1 .]" 1
652 1 12 PHE QD 1 42 LYS HG3 3.741 2.017 5.465 4.532 3.955 5.466 0.001 4 0 "[ . 1 .]" 1
653 1 31 SER HB2 1 34 ILE HG12 3.291 . 4.668 3.931 2.736 4.683 0.014 13 0 "[ . 1 .]" 1
654 1 52 LEU HA 1 53 PHE HB3 2.845 . 3.880 4.096 4.084 4.110 0.230 11 0 "[ . 1 .]" 1
655 1 51 SER HA 1 54 GLU HB2 3.066 . 4.271 4.033 3.831 4.341 0.071 11 0 "[ . 1 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 3
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 20.269
_Distance_constraint_stats_list.Viol_max 0.600
_Distance_constraint_stats_list.Viol_rms 0.1220
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0300
_Distance_constraint_stats_list.Viol_average_violations_only 0.2703
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 16 PHE 0.000 0.000 . 0 "[ . 1 .]"
1 21 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 22 ASP 1.351 0.600 8 2 "[ .- + 1 .]"
1 25 SER 0.054 0.054 11 0 "[ . 1 .]"
1 30 GLN 1.297 0.600 8 2 "[ .- + 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 16 PHE O 1 21 LEU H 1.800 . 2.800 1.804 1.686 1.944 . 0 0 "[ . 1 .]" 2
2 1 22 ASP O 1 25 SER H 3.000 . 4.000 2.433 1.946 3.120 0.054 11 0 "[ . 1 .]" 2
3 1 22 ASP H 1 30 GLN OE1 3.000 . 4.000 3.386 2.328 4.600 0.600 8 2 "[ .- + 1 .]" 2
stop_
save_