NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
458819 |
2knx   |
16482 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2knx
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 918
_Distance_constraint_stats_list.Viol_count 1709
_Distance_constraint_stats_list.Viol_total 4487.774
_Distance_constraint_stats_list.Viol_max 0.972
_Distance_constraint_stats_list.Viol_rms 0.0517
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0122
_Distance_constraint_stats_list.Viol_average_violations_only 0.1313
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 SER 0.215 0.188 7 0 "[ . 1 . 2]"
1 3 GLU 1.928 0.211 12 0 "[ . 1 . 2]"
1 4 GLY 2.512 0.636 5 2 "[ - + 1 . 2]"
1 5 LYS 3.384 0.636 5 2 "[ - + 1 . 2]"
1 6 THR 4.584 0.451 3 0 "[ . 1 . 2]"
1 7 CYS 2.660 0.461 8 0 "[ . 1 . 2]"
1 8 GLY 5.555 0.406 5 0 "[ . 1 . 2]"
1 9 PRO 19.271 0.506 2 4 "[ + * -1* . 2]"
1 10 SER 0.796 0.160 14 0 "[ . 1 . 2]"
1 11 SER 7.171 0.461 8 0 "[ . 1 . 2]"
1 12 PHE 23.125 0.425 3 0 "[ . 1 . 2]"
1 13 SER 0.043 0.022 12 0 "[ . 1 . 2]"
1 14 CYS 15.206 0.972 1 5 "[+ .* 1** . - 2]"
1 15 PRO 20.048 0.420 12 0 "[ . 1 . 2]"
1 16 GLY 0.907 0.535 6 1 "[ .+ 1 . 2]"
1 17 THR 5.512 0.535 6 1 "[ .+ 1 . 2]"
1 18 HIS 1.049 0.412 1 0 "[ . 1 . 2]"
1 19 VAL 13.638 0.726 6 3 "[ .+ 1* . - 2]"
1 20 CYS 3.040 0.178 13 0 "[ . 1 . 2]"
1 21 VAL 24.927 0.425 3 0 "[ . 1 . 2]"
1 22 PRO 15.313 0.506 2 4 "[ + * -1* . 2]"
1 23 GLU 15.732 0.313 18 0 "[ . 1 . 2]"
1 24 ARG 1.053 0.360 4 0 "[ . 1 . 2]"
1 25 TRP 16.893 0.657 3 4 "[ + . *1 * . -2]"
1 26 LEU 22.993 0.262 3 0 "[ . 1 . 2]"
1 27 CYS 4.379 0.240 13 0 "[ . 1 . 2]"
1 28 ASP 8.070 0.657 3 4 "[ + . *1 * . -2]"
1 29 GLY 5.801 0.176 13 0 "[ . 1 . 2]"
1 30 ASP 4.730 0.443 8 0 "[ . 1 . 2]"
1 31 LYS 21.350 0.433 13 0 "[ . 1 . 2]"
1 32 ASP 1.962 0.325 12 0 "[ . 1 . 2]"
1 33 CYS 9.147 0.726 6 1 "[ .+ 1 . 2]"
1 34 ALA 6.215 0.459 17 0 "[ . 1 . 2]"
1 35 ASP 5.599 0.459 17 0 "[ . 1 . 2]"
1 36 GLY 11.689 0.433 13 0 "[ . 1 . 2]"
1 37 ALA 12.055 0.972 1 2 "[+ . 1 - . 2]"
1 38 ASP 0.970 0.121 8 0 "[ . 1 . 2]"
1 39 GLU 11.851 0.443 8 0 "[ . 1 . 2]"
1 40 SER 9.522 0.344 17 0 "[ . 1 . 2]"
1 41 ILE 22.140 0.660 14 3 "[ . 1 * +- 2]"
1 42 ALA 13.703 0.328 4 0 "[ . 1 . 2]"
1 43 ALA 11.482 0.328 4 0 "[ . 1 . 2]"
1 44 GLY 6.399 0.206 5 0 "[ . 1 . 2]"
1 45 CYS 4.310 0.223 7 0 "[ . 1 . 2]"
1 46 LEU 3.381 0.223 7 0 "[ . 1 . 2]"
1 47 TYR 1.656 0.658 12 2 "[ . 1 + - 2]"
1 48 ASN 1.762 0.660 14 1 "[ . 1 +. 2]"
1 49 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 THR 0.000 0.000 . 0 "[ . 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 40 SER QB 1 42 ALA H 3.855 . 5.712 2.185 2.117 2.263 . 0 0 "[ . 1 . 2]" 1
2 1 38 ASP H 1 39 GLU QB 3.511 . 5.052 4.846 4.744 5.014 . 0 0 "[ . 1 . 2]" 1
3 1 38 ASP H 1 38 ASP QB 2.630 . 3.495 2.628 2.268 2.760 . 0 0 "[ . 1 . 2]" 1
4 1 33 CYS QB 1 38 ASP H 2.519 . 3.162 2.147 1.959 2.785 . 0 0 "[ . 1 . 2]" 1
5 1 36 GLY QA 1 38 ASP H 3.141 . 4.374 3.506 3.358 3.659 . 0 0 "[ . 1 . 2]" 1
6 1 12 PHE H 1 12 PHE QB 3.070 . 4.248 2.360 2.209 2.589 . 0 0 "[ . 1 . 2]" 1
7 1 11 SER HA 1 12 PHE H 2.771 . 3.731 2.329 2.139 2.567 . 0 0 "[ . 1 . 2]" 1
8 1 12 PHE H 1 22 PRO HA 4.124 . 6.250 3.646 3.081 4.225 . 0 0 "[ . 1 . 2]" 1
9 1 29 GLY H 1 29 GLY QA 2.315 . 2.985 2.349 2.258 2.363 . 0 0 "[ . 1 . 2]" 1
10 1 28 ASP QB 1 29 GLY H 3.603 . 5.226 3.737 3.392 3.844 . 0 0 "[ . 1 . 2]" 1
11 1 21 VAL MG2 1 26 LEU H 3.181 . 4.446 3.119 2.849 3.751 . 0 0 "[ . 1 . 2]" 1
12 1 25 TRP QB 1 26 LEU H 3.389 . 4.824 3.075 2.821 3.648 . 0 0 "[ . 1 . 2]" 1
13 1 26 LEU H 1 26 LEU QB 2.306 . 3.371 2.161 2.080 2.224 . 0 0 "[ . 1 . 2]" 1
14 1 5 LYS QG 1 25 TRP HE1 3.855 . 6.212 5.056 4.004 6.044 . 0 0 "[ . 1 . 2]" 1
15 1 5 LYS QB 1 25 TRP HE1 3.855 . 6.012 5.482 4.355 6.123 0.111 19 0 "[ . 1 . 2]" 1
16 1 14 CYS H 1 14 CYS QB 3.911 . 5.823 2.421 2.058 2.695 . 0 0 "[ . 1 . 2]" 1
17 1 13 SER HA 1 14 CYS H 3.411 . 4.865 2.153 2.131 2.270 . 0 0 "[ . 1 . 2]" 1
18 1 34 ALA MB 1 35 ASP H 2.473 . 3.238 2.604 2.402 2.892 . 0 0 "[ . 1 . 2]" 1
19 1 33 CYS QB 1 35 ASP H 2.661 . 3.546 2.796 2.348 3.444 . 0 0 "[ . 1 . 2]" 1
20 1 35 ASP H 1 35 ASP QB 2.601 . 3.447 2.506 2.282 3.047 . 0 0 "[ . 1 . 2]" 1
21 1 35 ASP H 1 36 GLY QA 3.291 . 4.645 4.216 4.097 4.375 . 0 0 "[ . 1 . 2]" 1
22 1 35 ASP H 1 35 ASP HA 2.669 . 3.559 2.946 2.937 2.948 . 0 0 "[ . 1 . 2]" 1
23 1 34 ALA HA 1 35 ASP H 3.029 . 4.176 3.534 3.483 3.570 . 0 0 "[ . 1 . 2]" 1
24 1 10 SER QB 1 11 SER H 3.059 . 4.229 3.895 3.619 4.070 . 0 0 "[ . 1 . 2]" 1
25 1 9 PRO HA 1 11 SER H 3.484 . 5.302 4.520 3.527 5.430 0.128 18 0 "[ . 1 . 2]" 1
26 1 11 SER H 1 11 SER QB 2.514 . 3.304 2.743 2.214 3.272 . 0 0 "[ . 1 . 2]" 1
27 1 31 LYS QG 1 32 ASP H 3.093 . 4.288 4.074 3.880 4.179 . 0 0 "[ . 1 . 2]" 1
28 1 31 LYS QB 1 32 ASP H 2.901 . 3.953 3.805 3.609 3.890 . 0 0 "[ . 1 . 2]" 1
29 1 32 ASP H 1 39 GLU QG 2.932 . 4.006 3.559 3.251 3.855 . 0 0 "[ . 1 . 2]" 1
30 1 32 ASP H 1 32 ASP QB 2.522 . 3.317 2.620 2.315 3.003 . 0 0 "[ . 1 . 2]" 1
31 1 32 ASP H 1 36 GLY QA 3.347 . 4.747 3.979 3.681 4.334 . 0 0 "[ . 1 . 2]" 1
32 1 32 ASP H 1 33 CYS QB 3.328 . 4.712 4.103 3.836 4.439 . 0 0 "[ . 1 . 2]" 1
33 1 32 ASP H 1 33 CYS HA 4.217 . 6.440 5.003 4.750 5.227 . 0 0 "[ . 1 . 2]" 1
34 1 31 LYS QD 1 32 ASP H 3.974 . 5.948 5.659 5.062 5.968 0.020 11 0 "[ . 1 . 2]" 1
35 1 21 VAL MG1 1 32 ASP H 3.974 . 6.148 5.362 4.347 6.126 . 0 0 "[ . 1 . 2]" 1
36 1 21 VAL MG2 1 32 ASP H 3.911 . 5.823 4.284 3.898 4.870 . 0 0 "[ . 1 . 2]" 1
37 1 40 SER H 1 43 ALA MB 2.476 . 3.242 3.223 2.981 3.517 0.275 12 0 "[ . 1 . 2]" 1
38 1 39 GLU QB 1 40 SER H 2.916 . 3.979 3.618 3.543 3.701 . 0 0 "[ . 1 . 2]" 1
39 1 40 SER H 1 45 CYS QB 3.210 . 4.449 4.121 3.622 4.491 0.042 20 0 "[ . 1 . 2]" 1
40 1 39 GLU QG 1 40 SER H 3.603 . 5.226 4.353 4.241 4.439 . 0 0 "[ . 1 . 2]" 1
41 1 38 ASP QB 1 40 SER H 4.044 . 6.088 4.662 4.613 4.700 . 0 0 "[ . 1 . 2]" 1
42 1 39 GLU HA 1 40 SER H 2.690 . 3.594 3.131 3.058 3.199 . 0 0 "[ . 1 . 2]" 1
43 1 37 ALA HA 1 40 SER H 2.771 . 3.731 3.711 3.501 3.840 0.109 18 0 "[ . 1 . 2]" 1
44 1 40 SER H 1 40 SER HA 2.416 . 3.146 2.940 2.938 2.945 . 0 0 "[ . 1 . 2]" 1
45 1 40 SER H 1 40 SER QB 2.195 . 2.797 2.504 2.470 2.556 . 0 0 "[ . 1 . 2]" 1
46 1 31 LYS QG 1 39 GLU H 4.044 . 6.088 4.115 3.800 4.504 . 0 0 "[ . 1 . 2]" 1
47 1 33 CYS QB 1 39 GLU H 3.637 . 5.291 3.952 3.680 4.558 . 0 0 "[ . 1 . 2]" 1
48 1 39 GLU H 1 39 GLU QB 2.255 . 2.891 2.514 2.412 2.676 . 0 0 "[ . 1 . 2]" 1
49 1 39 GLU H 1 39 GLU QG 2.572 . 3.399 2.410 1.984 2.561 . 0 0 "[ . 1 . 2]" 1
50 1 38 ASP QB 1 39 GLU H 3.273 . 4.612 3.552 3.434 3.624 . 0 0 "[ . 1 . 2]" 1
51 1 36 GLY QA 1 39 GLU H 3.070 . 4.248 3.226 3.134 3.349 . 0 0 "[ . 1 . 2]" 1
52 1 39 GLU H 1 39 GLU HA 2.681 . 3.579 2.912 2.888 2.926 . 0 0 "[ . 1 . 2]" 1
53 1 37 ALA HA 1 39 GLU H 3.049 . 4.211 3.890 3.744 4.039 . 0 0 "[ . 1 . 2]" 1
54 1 31 LYS HA 1 39 GLU H 3.328 . 4.712 4.528 4.306 4.728 0.016 12 0 "[ . 1 . 2]" 1
55 1 39 GLU H 1 40 SER QB 3.000 . 4.125 3.899 3.786 4.034 . 0 0 "[ . 1 . 2]" 1
56 1 33 CYS H 1 37 ALA MB 3.570 . 5.164 4.987 4.642 5.201 0.037 20 0 "[ . 1 . 2]" 1
57 1 31 LYS QG 1 33 CYS H 3.855 . 5.712 4.298 4.173 4.478 . 0 0 "[ . 1 . 2]" 1
58 1 31 LYS QB 1 33 CYS H 3.167 . 4.421 4.061 3.600 4.285 . 0 0 "[ . 1 . 2]" 1
59 1 33 CYS H 1 39 GLU QG 3.674 . 5.361 4.305 3.973 4.619 . 0 0 "[ . 1 . 2]" 1
60 1 33 CYS H 1 33 CYS QB 2.106 . 2.660 2.177 2.045 2.374 . 0 0 "[ . 1 . 2]" 1
61 1 33 CYS H 1 38 ASP QB 3.093 . 4.288 3.977 3.589 4.400 0.112 10 0 "[ . 1 . 2]" 1
62 1 32 ASP QB 1 33 CYS H 2.649 . 3.526 2.833 2.756 3.141 . 0 0 "[ . 1 . 2]" 1
63 1 33 CYS H 1 36 GLY QA 2.932 . 4.006 3.147 2.686 3.486 . 0 0 "[ . 1 . 2]" 1
64 1 41 ILE MG 1 45 CYS H 3.714 . 5.438 4.041 3.829 4.299 . 0 0 "[ . 1 . 2]" 1
65 1 45 CYS H 1 45 CYS QB 2.142 . 2.715 2.220 2.058 2.396 . 0 0 "[ . 1 . 2]" 1
66 1 41 ILE HB 1 45 CYS H 3.804 . 5.612 5.536 5.133 5.802 0.190 11 0 "[ . 1 . 2]" 1
67 1 44 GLY QA 1 45 CYS H 2.490 . 3.265 2.837 2.706 2.916 . 0 0 "[ . 1 . 2]" 1
68 1 45 CYS H 1 45 CYS HA 2.545 . 3.354 2.880 2.779 2.940 . 0 0 "[ . 1 . 2]" 1
69 1 41 ILE MD 1 44 GLY H 3.974 . 5.948 4.933 3.854 5.950 0.002 18 0 "[ . 1 . 2]" 1
70 1 44 GLY H 1 45 CYS QB 3.141 . 4.374 3.999 3.767 4.434 0.060 14 0 "[ . 1 . 2]" 1
71 1 44 GLY H 1 44 GLY QA 1.966 . 2.449 2.286 2.203 2.328 . 0 0 "[ . 1 . 2]" 1
72 1 43 ALA HA 1 44 GLY H 2.677 . 3.573 3.361 3.033 3.460 . 0 0 "[ . 1 . 2]" 1
73 1 42 ALA HA 1 44 GLY H 2.964 . 4.063 4.039 3.604 4.236 0.173 12 0 "[ . 1 . 2]" 1
74 1 41 ILE HA 1 44 GLY H 2.645 . 3.519 3.062 2.837 3.642 0.123 5 0 "[ . 1 . 2]" 1
75 1 43 ALA H 1 45 CYS QB 3.484 . 5.002 4.309 3.711 4.658 . 0 0 "[ . 1 . 2]" 1
76 1 41 ILE HB 1 43 ALA H 3.974 . 5.948 5.162 5.036 5.369 . 0 0 "[ . 1 . 2]" 1
77 1 43 ALA H 1 44 GLY QA 3.009 . 4.241 4.326 4.258 4.447 0.206 5 0 "[ . 1 . 2]" 1
78 1 42 ALA HA 1 43 ALA H 2.840 . 3.848 3.485 3.455 3.508 . 0 0 "[ . 1 . 2]" 1
79 1 41 ILE HA 1 43 ALA H 3.009 . 4.141 3.698 3.539 3.824 . 0 0 "[ . 1 . 2]" 1
80 1 40 SER QB 1 43 ALA H 3.328 . 4.712 3.754 3.483 3.941 . 0 0 "[ . 1 . 2]" 1
81 1 30 ASP H 1 39 GLU QG 3.411 . 4.865 4.332 3.528 4.713 . 0 0 "[ . 1 . 2]" 1
82 1 30 ASP H 1 30 ASP QB 2.220 . 2.836 2.438 2.214 2.765 . 0 0 "[ . 1 . 2]" 1
83 1 29 GLY QA 1 30 ASP H 2.389 . 3.102 2.845 2.783 2.908 . 0 0 "[ . 1 . 2]" 1
84 1 47 TYR H 1 47 TYR QB 3.459 . 4.954 2.693 2.278 3.381 . 0 0 "[ . 1 . 2]" 1
85 1 46 LEU HA 1 47 TYR H 3.540 . 5.107 3.095 2.351 3.576 . 0 0 "[ . 1 . 2]" 1
86 1 34 ALA MB 1 36 GLY H 3.240 . 4.553 4.363 4.247 4.444 . 0 0 "[ . 1 . 2]" 1
87 1 36 GLY H 1 37 ALA MB 3.309 . 4.677 4.289 4.186 4.469 . 0 0 "[ . 1 . 2]" 1
88 1 31 LYS QG 1 36 GLY H 2.991 . 4.109 3.646 3.338 3.984 . 0 0 "[ . 1 . 2]" 1
89 1 31 LYS QD 1 36 GLY H 2.847 . 4.260 3.686 2.111 4.359 0.099 15 0 "[ . 1 . 2]" 1
90 1 31 LYS QB 1 36 GLY H 2.847 . 3.860 3.730 3.477 3.915 0.055 6 0 "[ . 1 . 2]" 1
91 1 33 CYS QB 1 36 GLY H 2.457 . 3.212 2.604 2.085 2.982 . 0 0 "[ . 1 . 2]" 1
92 1 35 ASP QB 1 36 GLY H 3.128 . 4.351 3.771 3.336 4.036 . 0 0 "[ . 1 . 2]" 1
93 1 36 GLY H 1 36 GLY QA 1.977 . 2.466 2.197 2.190 2.207 . 0 0 "[ . 1 . 2]" 1
94 1 35 ASP HA 1 36 GLY H 2.750 . 3.695 2.956 2.820 3.322 . 0 0 "[ . 1 . 2]" 1
95 1 31 LYS HA 1 36 GLY H 3.540 . 5.107 4.779 4.423 5.048 . 0 0 "[ . 1 . 2]" 1
96 1 34 ALA HA 1 36 GLY H 3.019 . 4.158 4.179 4.072 4.294 0.136 3 0 "[ . 1 . 2]" 1
97 1 26 LEU MD2 1 27 CYS H 3.603 . 5.226 4.169 4.023 4.342 . 0 0 "[ . 1 . 2]" 1
98 1 26 LEU HG 1 27 CYS H 3.459 . 5.254 5.300 5.196 5.475 0.221 13 0 "[ . 1 . 2]" 1
99 1 27 CYS H 1 39 GLU QB 3.974 . 5.948 4.700 4.370 5.024 . 0 0 "[ . 1 . 2]" 1
100 1 27 CYS H 1 27 CYS QB 2.669 . 3.559 3.074 2.832 3.412 . 0 0 "[ . 1 . 2]" 1
101 1 27 CYS H 1 38 ASP QB 2.630 . 3.495 2.410 1.958 2.806 . 0 0 "[ . 1 . 2]" 1
102 1 49 SER HA 1 50 THR H 2.880 . 3.917 2.844 2.138 3.571 . 0 0 "[ . 1 . 2]" 1
103 1 49 SER QB 1 50 THR H 3.714 . 5.438 3.270 2.178 3.934 . 0 0 "[ . 1 . 2]" 1
104 1 48 ASN QB 1 50 THR H 4.124 . 6.250 4.680 2.495 6.075 . 0 0 "[ . 1 . 2]" 1
105 1 41 ILE H 1 41 ILE HB 3.328 . 4.712 2.394 2.186 2.500 . 0 0 "[ . 1 . 2]" 1
106 1 40 SER HA 1 41 ILE H 3.484 . 5.002 2.589 2.419 2.779 . 0 0 "[ . 1 . 2]" 1
107 1 40 SER QB 1 41 ILE H 3.225 . 4.525 2.322 1.984 2.612 . 0 0 "[ . 1 . 2]" 1
108 1 41 ILE H 1 41 ILE MG 3.757 . 5.521 3.732 3.597 3.769 . 0 0 "[ . 1 . 2]" 1
109 1 41 ILE H 1 41 ILE QG 3.911 . 5.823 2.875 2.131 3.432 . 0 0 "[ . 1 . 2]" 1
110 1 27 CYS QB 1 28 ASP H 2.956 . 4.048 3.961 3.881 4.026 . 0 0 "[ . 1 . 2]" 1
111 1 28 ASP H 1 28 ASP QB 2.681 . 3.579 2.865 2.779 3.164 . 0 0 "[ . 1 . 2]" 1
112 1 28 ASP H 1 38 ASP QB 3.804 . 5.612 4.785 4.478 5.250 . 0 0 "[ . 1 . 2]" 1
113 1 28 ASP H 1 29 GLY QA 2.901 . 4.083 4.154 4.035 4.200 0.117 16 0 "[ . 1 . 2]" 1
114 1 28 ASP H 1 28 ASP HA 2.771 . 3.731 2.937 2.930 2.947 . 0 0 "[ . 1 . 2]" 1
115 1 23 GLU H 1 23 GLU QB 2.414 . 3.142 2.059 2.045 2.081 . 0 0 "[ . 1 . 2]" 1
116 1 22 PRO QB 1 23 GLU H 3.540 . 5.107 2.982 2.773 3.064 . 0 0 "[ . 1 . 2]" 1
117 1 11 SER QB 1 23 GLU H 3.347 . 4.897 4.687 3.913 5.018 0.121 2 0 "[ . 1 . 2]" 1
118 1 12 PHE QB 1 13 SER H 3.714 . 4.889 3.482 3.412 3.679 . 0 0 "[ . 1 . 2]" 1
119 1 12 PHE HA 1 13 SER H 2.246 . 2.876 2.274 2.170 2.314 . 0 0 "[ . 1 . 2]" 1
120 1 13 SER H 1 13 SER QB 2.178 . 2.971 2.431 2.262 2.993 0.022 12 0 "[ . 1 . 2]" 1
121 1 46 LEU H 1 46 LEU HG 3.210 . 4.498 2.562 1.907 3.361 0.015 14 0 "[ . 1 . 2]" 1
122 1 45 CYS QB 1 46 LEU H 2.810 . 3.797 3.153 1.915 4.020 0.223 7 0 "[ . 1 . 2]" 1
123 1 46 LEU H 1 46 LEU QB 2.630 . 3.495 3.089 2.626 3.469 . 0 0 "[ . 1 . 2]" 1
124 1 45 CYS HA 1 46 LEU H 2.545 . 3.354 2.900 2.142 3.567 0.213 12 0 "[ . 1 . 2]" 1
125 1 16 GLY QA 1 17 THR H 2.932 . 4.006 2.747 2.679 2.860 . 0 0 "[ . 1 . 2]" 1
126 1 17 THR H 1 17 THR HA 3.000 . 4.125 2.851 2.779 2.948 . 0 0 "[ . 1 . 2]" 1
127 1 15 PRO HA 1 17 THR H 3.540 . 5.107 3.755 3.282 3.996 . 0 0 "[ . 1 . 2]" 1
128 1 17 THR H 1 17 THR HB 3.855 . 5.712 3.501 3.104 3.822 . 0 0 "[ . 1 . 2]" 1
129 1 33 CYS QB 1 37 ALA H 2.230 . 2.852 1.966 1.829 2.132 . 0 0 "[ . 1 . 2]" 1
130 1 35 ASP QB 1 37 ALA H 3.210 . 4.498 3.638 3.169 4.407 . 0 0 "[ . 1 . 2]" 1
131 1 36 GLY QA 1 37 ALA H 2.626 . 3.488 2.817 2.786 2.865 . 0 0 "[ . 1 . 2]" 1
132 1 15 PRO QD 1 37 ALA H 3.240 . 4.553 4.239 3.951 4.578 0.025 6 0 "[ . 1 . 2]" 1
133 1 37 ALA H 1 40 SER QB 3.637 . 5.291 4.849 4.508 5.240 . 0 0 "[ . 1 . 2]" 1
134 1 17 THR HB 1 19 VAL H 3.426 . 4.893 4.191 2.305 5.023 0.130 1 0 "[ . 1 . 2]" 1
135 1 6 THR HB 1 7 CYS HB2 4.348 . 6.711 4.315 3.648 5.836 . 0 0 "[ . 1 . 2]" 1
136 1 6 THR HB 1 11 SER QB 4.091 . 6.183 5.786 5.337 6.353 0.170 3 0 "[ . 1 . 2]" 1
137 1 40 SER HB3 1 41 ILE MD 4.392 . 6.803 4.429 3.427 5.667 . 0 0 "[ . 1 . 2]" 1
138 1 40 SER HA 1 40 SER HB3 2.384 . 3.094 2.834 2.730 2.927 . 0 0 "[ . 1 . 2]" 1
139 1 39 GLU H 1 40 SER HB3 4.641 . 7.333 5.444 5.183 5.684 . 0 0 "[ . 1 . 2]" 1
140 1 40 SER HB3 1 41 ILE H 4.287 . 6.584 2.346 1.995 2.648 . 0 0 "[ . 1 . 2]" 1
141 1 37 ALA H 1 40 SER HB2 3.893 . 5.787 5.028 4.703 5.427 . 0 0 "[ . 1 . 2]" 1
142 1 40 SER H 1 40 SER HB2 2.372 . 3.075 2.584 2.528 2.677 . 0 0 "[ . 1 . 2]" 1
143 1 12 PHE HZ 1 40 SER HB2 4.465 . 6.957 6.938 6.673 7.060 0.103 10 0 "[ . 1 . 2]" 1
144 1 40 SER HA 1 40 SER HB2 2.065 . 2.598 2.860 2.760 2.942 0.344 17 0 "[ . 1 . 2]" 1
145 1 37 ALA MB 1 40 SER HB2 2.980 . 4.090 4.188 4.056 4.248 0.158 4 0 "[ . 1 . 2]" 1
146 1 40 SER HB2 1 42 ALA MB 3.318 . 4.695 3.672 3.331 4.095 . 0 0 "[ . 1 . 2]" 1
147 1 39 GLU H 1 40 SER HB2 3.455 . 4.947 3.995 3.888 4.130 . 0 0 "[ . 1 . 2]" 1
148 1 7 CYS HB3 1 11 SER QB 2.403 . 3.125 2.644 2.032 3.285 0.160 8 0 "[ . 1 . 2]" 1
149 1 11 SER QB 1 22 PRO HA 2.841 . 4.350 3.239 2.524 3.750 . 0 0 "[ . 1 . 2]" 1
150 1 11 SER HA 1 11 SER QB 2.129 . 2.695 2.287 2.156 2.532 . 0 0 "[ . 1 . 2]" 1
151 1 11 SER QB 1 20 CYS HA 3.509 . 5.048 4.489 3.482 5.112 0.064 8 0 "[ . 1 . 2]" 1
152 1 8 GLY H 1 11 SER QB 3.355 . 4.762 3.343 1.998 4.344 . 0 0 "[ . 1 . 2]" 1
153 1 11 SER QB 1 12 PHE H 2.531 . 3.332 2.731 2.181 3.438 0.106 3 0 "[ . 1 . 2]" 1
154 1 11 SER QB 1 14 CYS H 4.518 . 7.070 6.941 6.570 7.272 0.202 6 0 "[ . 1 . 2]" 1
155 1 11 SER QB 1 20 CYS QB 2.540 . 3.946 2.857 2.275 3.988 0.042 6 0 "[ . 1 . 2]" 1
156 1 2 SER QB 1 5 LYS HB2 4.077 . 6.155 4.983 2.226 6.343 0.188 7 0 "[ . 1 . 2]" 1
157 1 41 ILE HA 1 41 ILE HG13 2.583 . 3.417 2.880 2.203 3.708 0.291 11 0 "[ . 1 . 2]" 1
158 1 41 ILE HA 1 41 ILE HG12 2.642 . 3.515 3.309 2.549 3.653 0.138 5 0 "[ . 1 . 2]" 1
159 1 41 ILE HA 1 41 ILE HB 2.153 . 2.732 3.007 2.957 3.016 0.284 10 0 "[ . 1 . 2]" 1
160 1 10 SER QB 1 23 GLU HB2 2.614 . 3.968 3.101 2.201 4.018 0.050 10 0 "[ . 1 . 2]" 1
161 1 10 SER HA 1 10 SER QB 1.859 . 2.291 2.257 2.163 2.451 0.160 14 0 "[ . 1 . 2]" 1
162 1 10 SER QB 1 23 GLU H 3.903 . 5.807 3.905 2.985 5.119 . 0 0 "[ . 1 . 2]" 1
163 1 11 SER HA 1 22 PRO HA 2.975 . 4.082 2.380 1.952 2.808 . 0 0 "[ . 1 . 2]" 1
164 1 23 GLU HA 1 26 LEU MD1 2.874 . 3.906 4.070 4.016 4.103 0.197 7 0 "[ . 1 . 2]" 1
165 1 23 GLU HA 1 26 LEU HB2 2.848 . 3.862 2.307 2.121 2.547 . 0 0 "[ . 1 . 2]" 1
166 1 23 GLU HA 1 23 GLU QG 2.404 . 3.126 2.119 2.001 2.227 . 0 0 "[ . 1 . 2]" 1
167 1 23 GLU HA 1 23 GLU HB2 2.162 . 2.747 2.802 2.707 2.898 0.151 19 0 "[ . 1 . 2]" 1
168 1 23 GLU HA 1 26 LEU HG 2.010 . 2.515 2.643 2.572 2.742 0.227 20 0 "[ . 1 . 2]" 1
169 1 12 PHE HD2 1 23 GLU HA 4.013 . 6.246 6.401 6.230 6.559 0.313 18 0 "[ . 1 . 2]" 1
170 1 23 GLU H 1 23 GLU HA 2.277 . 2.925 2.755 2.737 2.773 . 0 0 "[ . 1 . 2]" 1
171 1 23 GLU HA 1 26 LEU H 2.754 . 3.702 3.082 2.930 3.552 . 0 0 "[ . 1 . 2]" 1
172 1 11 SER HA 1 23 GLU HA 3.581 . 5.184 4.732 3.822 5.133 . 0 0 "[ . 1 . 2]" 1
173 1 13 SER QB 1 20 CYS QB 3.846 . 5.502 3.803 3.010 4.918 . 0 0 "[ . 1 . 2]" 1
174 1 13 SER QB 1 20 CYS HA 4.197 . 5.932 3.958 3.378 4.543 . 0 0 "[ . 1 . 2]" 1
175 1 13 SER QB 1 14 CYS H 3.837 . 5.677 3.622 2.876 3.845 . 0 0 "[ . 1 . 2]" 1
176 1 12 PHE HD2 1 13 SER QB 4.415 . 6.852 5.914 5.780 6.168 . 0 0 "[ . 1 . 2]" 1
177 1 12 PHE HE2 1 13 SER QB 4.547 . 7.131 6.264 6.100 6.508 . 0 0 "[ . 1 . 2]" 1
178 1 24 ARG HA 1 24 ARG QB 2.992 . 4.111 2.321 2.152 2.506 . 0 0 "[ . 1 . 2]" 1
179 1 31 LYS HA 1 39 GLU HG2 2.828 . 3.828 3.148 2.530 3.446 . 0 0 "[ . 1 . 2]" 1
180 1 31 LYS HA 1 31 LYS HG3 2.697 . 3.606 2.879 2.700 3.127 . 0 0 "[ . 1 . 2]" 1
181 1 31 LYS HA 1 39 GLU HG3 2.603 . 3.450 2.377 2.021 2.917 . 0 0 "[ . 1 . 2]" 1
182 1 31 LYS HA 1 32 ASP HB2 3.554 . 5.333 4.891 4.506 5.471 0.138 13 0 "[ . 1 . 2]" 1
183 1 31 LYS HA 1 39 GLU HB3 3.955 . 5.910 5.059 4.754 5.485 . 0 0 "[ . 1 . 2]" 1
184 1 31 LYS HA 1 36 GLY HA2 3.683 . 5.379 2.993 2.697 3.258 . 0 0 "[ . 1 . 2]" 1
185 1 31 LYS HA 1 36 GLY HA3 4.025 . 6.050 4.017 3.665 4.306 . 0 0 "[ . 1 . 2]" 1
186 1 3 GLU HA 1 3 GLU QG 3.225 . 4.525 2.886 2.196 3.502 . 0 0 "[ . 1 . 2]" 1
187 1 15 PRO HG3 1 37 ALA HA 3.786 . 5.578 4.747 4.462 5.197 . 0 0 "[ . 1 . 2]" 1
188 1 12 PHE HZ 1 37 ALA HA 4.327 . 6.667 5.323 4.958 5.497 . 0 0 "[ . 1 . 2]" 1
189 1 37 ALA HA 1 38 ASP H 3.090 . 4.283 3.539 3.516 3.558 . 0 0 "[ . 1 . 2]" 1
190 1 37 ALA HA 1 42 ALA MB 3.195 . 4.471 3.196 2.610 3.660 . 0 0 "[ . 1 . 2]" 1
191 1 33 CYS HA 1 34 ALA HA 4.181 . 6.366 4.311 4.302 4.325 . 0 0 "[ . 1 . 2]" 1
192 1 46 LEU HA 1 46 LEU MD2 2.457 . 3.212 2.872 2.284 3.255 0.043 1 0 "[ . 1 . 2]" 1
193 1 26 LEU HA 1 43 ALA MB 5.426 . 9.106 4.073 3.745 4.338 . 0 0 "[ . 1 . 2]" 1
194 1 26 LEU HA 1 26 LEU MD1 4.370 . 6.757 2.158 1.972 2.328 0.011 13 0 "[ . 1 . 2]" 1
195 1 25 TRP HA 1 25 TRP HD1 2.630 . 3.495 2.527 2.179 2.870 . 0 0 "[ . 1 . 2]" 1
196 1 25 TRP HA 1 25 TRP HE3 3.570 . 5.163 4.912 4.667 5.101 . 0 0 "[ . 1 . 2]" 1
197 1 25 TRP H 1 25 TRP HA 2.884 . 3.924 2.915 2.903 2.937 . 0 0 "[ . 1 . 2]" 1
198 1 25 TRP HA 1 28 ASP HA 3.966 . 5.932 5.260 4.986 5.865 . 0 0 "[ . 1 . 2]" 1
199 1 24 ARG HG3 1 25 TRP HA 4.013 . 6.026 4.784 3.389 6.192 0.166 18 0 "[ . 1 . 2]" 1
200 1 24 ARG QB 1 25 TRP HA 4.091 . 6.183 4.305 4.043 4.777 . 0 0 "[ . 1 . 2]" 1
201 1 26 LEU MD1 1 38 ASP HA 2.352 . 3.043 2.330 2.137 2.520 . 0 0 "[ . 1 . 2]" 1
202 1 26 LEU MD2 1 38 ASP HA 3.223 . 4.521 4.239 3.867 4.614 0.093 6 0 "[ . 1 . 2]" 1
203 1 37 ALA MB 1 38 ASP HA 2.845 . 3.857 3.729 3.664 3.831 . 0 0 "[ . 1 . 2]" 1
204 1 38 ASP HA 1 38 ASP HB2 2.159 . 2.742 2.542 2.336 2.625 . 0 0 "[ . 1 . 2]" 1
205 1 38 ASP HA 1 38 ASP HB3 2.137 . 2.708 2.376 2.312 2.593 . 0 0 "[ . 1 . 2]" 1
206 1 38 ASP HA 1 39 GLU H 2.948 . 4.034 3.464 3.442 3.492 . 0 0 "[ . 1 . 2]" 1
207 1 12 PHE HE2 1 38 ASP HA 2.582 . 3.415 2.906 2.556 3.246 . 0 0 "[ . 1 . 2]" 1
208 1 27 CYS H 1 38 ASP HA 4.064 . 6.128 3.921 3.659 4.408 . 0 0 "[ . 1 . 2]" 1
209 1 38 ASP H 1 38 ASP HA 2.600 . 3.445 2.795 2.774 2.813 . 0 0 "[ . 1 . 2]" 1
210 1 12 PHE HD2 1 38 ASP HA 3.037 . 4.190 3.312 2.984 3.523 . 0 0 "[ . 1 . 2]" 1
211 1 14 CYS H 1 20 CYS HA 3.677 . 5.367 3.179 2.595 4.690 . 0 0 "[ . 1 . 2]" 1
212 1 20 CYS HA 1 21 VAL H 2.571 . 3.397 2.363 2.129 2.420 . 0 0 "[ . 1 . 2]" 1
213 1 15 PRO HD2 1 15 PRO HG3 2.086 . 2.630 2.698 2.666 2.733 0.103 3 0 "[ . 1 . 2]" 1
214 1 14 CYS HB3 1 15 PRO HD3 3.504 . 5.039 4.168 3.614 5.215 0.176 1 0 "[ . 1 . 2]" 1
215 1 14 CYS HB3 1 15 PRO HD2 3.086 . 4.276 2.948 2.325 4.301 0.025 12 0 "[ . 1 . 2]" 1
216 1 12 PHE HE2 1 15 PRO HD2 2.788 . 3.760 3.814 3.532 3.964 0.204 11 0 "[ . 1 . 2]" 1
217 1 12 PHE HZ 1 15 PRO HD2 3.124 . 4.344 3.548 3.119 3.832 . 0 0 "[ . 1 . 2]" 1
218 1 12 PHE HZ 1 43 ALA HA 3.124 . 4.344 2.869 2.516 3.141 . 0 0 "[ . 1 . 2]" 1
219 1 15 PRO HD2 1 37 ALA H 3.690 . 5.392 4.367 4.049 4.724 . 0 0 "[ . 1 . 2]" 1
220 1 15 PRO HD2 1 38 ASP H 3.944 . 5.889 4.975 4.404 5.146 . 0 0 "[ . 1 . 2]" 1
221 1 9 PRO QD 1 9 PRO QG 1.786 . 2.185 1.973 1.970 1.974 . 0 0 "[ . 1 . 2]" 1
222 1 8 GLY HA3 1 9 PRO QD 1.836 . 2.257 2.057 1.942 2.223 . 0 0 "[ . 1 . 2]" 1
223 1 9 PRO HA 1 9 PRO QD 2.755 . 3.704 3.198 3.125 3.280 . 0 0 "[ . 1 . 2]" 1
224 1 31 LYS HG2 1 36 GLY HA3 2.511 . 3.299 2.063 1.953 2.185 . 0 0 "[ . 1 . 2]" 1
225 1 31 LYS HG2 1 36 GLY HA2 2.519 . 3.512 2.052 1.949 2.457 . 0 0 "[ . 1 . 2]" 1
226 1 36 GLY HA3 1 39 GLU HG2 4.091 . 6.183 4.623 3.339 5.150 . 0 0 "[ . 1 . 2]" 1
227 1 31 LYS QE 1 36 GLY HA2 2.989 . 4.106 2.703 2.213 3.315 . 0 0 "[ . 1 . 2]" 1
228 1 36 GLY HA3 1 39 GLU H 3.934 . 5.868 3.910 3.771 4.071 . 0 0 "[ . 1 . 2]" 1
229 1 36 GLY HA3 1 37 ALA H 3.026 . 4.171 3.492 3.459 3.513 . 0 0 "[ . 1 . 2]" 1
230 1 36 GLY HA2 1 39 GLU H 3.778 . 5.562 3.438 3.307 3.571 . 0 0 "[ . 1 . 2]" 1
231 1 36 GLY HA2 1 37 ALA H 2.968 . 4.069 2.974 2.925 3.054 . 0 0 "[ . 1 . 2]" 1
232 1 36 GLY HA2 1 38 ASP H 3.306 . 4.672 3.613 3.455 3.775 . 0 0 "[ . 1 . 2]" 1
233 1 32 ASP H 1 36 GLY HA3 4.149 . 6.301 5.607 5.263 5.999 . 0 0 "[ . 1 . 2]" 1
234 1 36 GLY HA3 1 38 ASP H 3.670 . 5.354 4.734 4.566 4.910 . 0 0 "[ . 1 . 2]" 1
235 1 16 GLY HA2 1 17 THR MG 3.345 . 4.944 4.548 4.100 5.479 0.535 6 1 "[ .+ 1 . 2]" 1
236 1 16 GLY HA3 1 17 THR MG 3.570 . 5.463 3.835 3.509 5.098 . 0 0 "[ . 1 . 2]" 1
237 1 16 GLY HA2 1 17 THR H 3.802 . 5.609 3.096 2.844 3.552 . 0 0 "[ . 1 . 2]" 1
238 1 29 GLY H 1 29 GLY HA2 2.164 . 2.749 2.466 2.351 2.486 . 0 0 "[ . 1 . 2]" 1
239 1 3 GLU QG 1 4 GLY QA 3.786 . 5.578 4.031 2.966 5.499 . 0 0 "[ . 1 . 2]" 1
240 1 44 GLY H 1 44 GLY HA3 2.353 . 3.045 2.927 2.837 2.951 . 0 0 "[ . 1 . 2]" 1
241 1 8 GLY HA2 1 9 PRO QD 2.065 . 2.598 2.547 2.365 2.716 0.118 1 0 "[ . 1 . 2]" 1
242 1 21 VAL MG2 1 32 ASP HB2 2.527 . 3.325 2.658 2.066 3.226 . 0 0 "[ . 1 . 2]" 1
243 1 21 VAL HB 1 32 ASP HB2 3.903 . 5.807 3.011 2.420 3.680 . 0 0 "[ . 1 . 2]" 1
244 1 25 TRP HE3 1 32 ASP HB2 3.239 . 4.550 3.552 2.974 4.231 . 0 0 "[ . 1 . 2]" 1
245 1 25 TRP HZ3 1 32 ASP HB2 3.481 . 5.596 4.989 4.287 5.680 0.084 12 0 "[ . 1 . 2]" 1
246 1 12 PHE HB3 1 26 LEU MD1 2.985 . 4.098 2.575 2.094 2.875 . 0 0 "[ . 1 . 2]" 1
247 1 12 PHE HB2 1 26 LEU MD1 3.016 . 4.153 2.915 2.517 3.351 . 0 0 "[ . 1 . 2]" 1
248 1 12 PHE HB2 1 26 LEU MD2 3.033 . 4.183 2.978 2.547 3.187 . 0 0 "[ . 1 . 2]" 1
249 1 12 PHE HB3 1 21 VAL HB 3.380 . 4.808 4.939 4.768 5.058 0.250 8 0 "[ . 1 . 2]" 1
250 1 21 VAL HB 1 32 ASP HB3 3.592 . 5.204 3.778 2.387 5.025 . 0 0 "[ . 1 . 2]" 1
251 1 12 PHE HB2 1 12 PHE HD2 2.593 . 3.433 3.482 3.445 3.535 0.102 13 0 "[ . 1 . 2]" 1
252 1 12 PHE H 1 12 PHE HB2 3.031 . 4.180 3.188 2.950 3.423 . 0 0 "[ . 1 . 2]" 1
253 1 7 CYS HB3 1 20 CYS QB 3.544 . 5.114 3.130 1.866 4.465 0.130 11 0 "[ . 1 . 2]" 1
254 1 20 CYS H 1 20 CYS QB 4.181 . 6.366 2.737 2.168 3.179 . 0 0 "[ . 1 . 2]" 1
255 1 20 CYS QB 1 21 VAL H 4.232 . 6.470 2.678 2.390 3.781 . 0 0 "[ . 1 . 2]" 1
256 1 20 CYS QB 1 21 VAL MG1 4.181 . 6.366 4.339 4.111 5.025 . 0 0 "[ . 1 . 2]" 1
257 1 46 LEU QB 1 46 LEU MD1 2.265 . 2.906 2.008 1.922 2.090 . 0 0 "[ . 1 . 2]" 1
258 1 46 LEU HA 1 46 LEU QB 2.389 . 3.102 2.274 2.141 2.355 . 0 0 "[ . 1 . 2]" 1
259 1 30 ASP HA 1 30 ASP HB3 2.747 . 3.690 2.782 2.439 2.987 . 0 0 "[ . 1 . 2]" 1
260 1 30 ASP HA 1 30 ASP HB2 2.648 . 3.525 2.874 2.649 3.026 . 0 0 "[ . 1 . 2]" 1
261 1 25 TRP HA 1 28 ASP HB3 2.671 . 3.563 3.013 2.538 4.220 0.657 3 4 "[ + . *1 * . -2]" 1
262 1 28 ASP H 1 28 ASP HB2 2.974 . 4.080 3.608 3.226 3.706 . 0 0 "[ . 1 . 2]" 1
263 1 25 TRP HA 1 28 ASP HB2 2.944 . 4.027 3.779 3.599 4.046 0.019 3 0 "[ . 1 . 2]" 1
264 1 28 ASP HA 1 28 ASP HB3 2.113 . 2.671 2.404 2.235 2.462 . 0 0 "[ . 1 . 2]" 1
265 1 28 ASP HA 1 28 ASP HB2 2.124 . 2.688 2.545 2.445 2.895 0.207 3 0 "[ . 1 . 2]" 1
266 1 30 ASP H 1 30 ASP HB3 2.701 . 3.613 3.382 2.875 3.671 0.058 6 0 "[ . 1 . 2]" 1
267 1 31 LYS QD 1 31 LYS QE 1.874 . 2.313 2.032 1.947 2.087 . 0 0 "[ . 1 . 2]" 1
268 1 31 LYS HB3 1 31 LYS QE 3.028 . 4.374 2.726 1.932 3.995 . 0 0 "[ . 1 . 2]" 1
269 1 31 LYS QE 1 35 ASP HA 2.468 . 3.229 3.217 2.825 3.545 0.316 1 0 "[ . 1 . 2]" 1
270 1 31 LYS HA 1 31 LYS QE 3.519 . 5.067 4.029 3.644 4.654 . 0 0 "[ . 1 . 2]" 1
271 1 31 LYS QE 1 36 GLY HA3 2.847 . 3.860 2.076 1.826 2.362 0.008 4 0 "[ . 1 . 2]" 1
272 1 31 LYS QE 1 33 CYS QB 3.373 . 4.795 4.405 3.847 4.953 0.158 10 0 "[ . 1 . 2]" 1
273 1 35 ASP HB2 1 37 ALA H 4.370 . 6.757 4.008 3.253 4.773 . 0 0 "[ . 1 . 2]" 1
274 1 34 ALA MB 1 35 ASP HB2 3.923 . 5.847 3.835 3.249 4.847 . 0 0 "[ . 1 . 2]" 1
275 1 26 LEU MD1 1 38 ASP HB3 2.588 . 3.425 2.646 2.186 3.155 . 0 0 "[ . 1 . 2]" 1
276 1 26 LEU MD2 1 38 ASP HB2 3.739 . 5.487 3.331 2.714 3.650 . 0 0 "[ . 1 . 2]" 1
277 1 26 LEU MD2 1 38 ASP HB3 3.677 . 5.367 3.516 3.173 3.911 . 0 0 "[ . 1 . 2]" 1
278 1 21 VAL HB 1 38 ASP HB3 3.966 . 5.932 3.757 3.405 4.250 . 0 0 "[ . 1 . 2]" 1
279 1 26 LEU HA 1 38 ASP HB2 2.686 . 3.588 2.175 1.966 2.437 . 0 0 "[ . 1 . 2]" 1
280 1 26 LEU HA 1 38 ASP HB3 2.736 . 3.671 3.566 3.176 3.734 0.063 10 0 "[ . 1 . 2]" 1
281 1 12 PHE HD2 1 38 ASP HB2 3.275 . 4.616 3.968 3.529 4.205 . 0 0 "[ . 1 . 2]" 1
282 1 12 PHE HD2 1 38 ASP HB3 3.108 . 4.315 2.800 2.403 3.195 . 0 0 "[ . 1 . 2]" 1
283 1 38 ASP HB3 1 39 GLU H 3.966 . 5.932 4.191 3.860 4.302 . 0 0 "[ . 1 . 2]" 1
284 1 27 CYS H 1 38 ASP HB3 3.581 . 5.184 4.133 3.697 4.569 . 0 0 "[ . 1 . 2]" 1
285 1 38 ASP H 1 38 ASP HB2 2.869 . 3.898 3.576 3.551 3.597 . 0 0 "[ . 1 . 2]" 1
286 1 38 ASP H 1 38 ASP HB3 2.784 . 3.753 2.708 2.295 2.876 . 0 0 "[ . 1 . 2]" 1
287 1 12 PHE HE2 1 38 ASP HB3 3.296 . 4.654 3.354 2.861 3.748 . 0 0 "[ . 1 . 2]" 1
288 1 38 ASP HB2 1 39 GLU H 4.064 . 6.128 3.847 3.637 4.131 . 0 0 "[ . 1 . 2]" 1
289 1 33 CYS H 1 38 ASP HB2 4.051 . 6.102 4.893 4.578 5.350 . 0 0 "[ . 1 . 2]" 1
290 1 26 LEU HB3 1 26 LEU MD1 2.719 . 3.643 2.269 2.180 2.371 . 0 0 "[ . 1 . 2]" 1
291 1 26 LEU HB2 1 26 LEU MD1 2.526 . 3.323 3.178 3.170 3.190 . 0 0 "[ . 1 . 2]" 1
292 1 26 LEU HB3 1 26 LEU MD2 2.242 . 3.270 3.188 3.183 3.191 . 0 0 "[ . 1 . 2]" 1
293 1 26 LEU HB3 1 43 ALA MB 3.007 . 4.137 3.731 3.200 4.158 0.021 12 0 "[ . 1 . 2]" 1
294 1 23 GLU QG 1 26 LEU HB3 3.747 . 5.502 4.185 3.854 4.835 . 0 0 "[ . 1 . 2]" 1
295 1 26 LEU HB3 1 27 CYS QB 3.846 . 5.695 4.174 3.487 4.444 . 0 0 "[ . 1 . 2]" 1
296 1 26 LEU HB3 1 38 ASP HB2 3.874 . 6.150 4.401 4.056 4.735 . 0 0 "[ . 1 . 2]" 1
297 1 26 LEU HB2 1 38 ASP HB2 3.837 . 6.077 5.011 4.642 5.252 . 0 0 "[ . 1 . 2]" 1
298 1 23 GLU HA 1 26 LEU HB3 2.795 . 3.771 3.794 3.621 4.020 0.249 7 0 "[ . 1 . 2]" 1
299 1 26 LEU HA 1 26 LEU HB2 2.357 . 3.052 2.958 2.931 2.971 . 0 0 "[ . 1 . 2]" 1
300 1 26 LEU HA 1 26 LEU HB3 2.516 . 3.307 2.691 2.666 2.734 . 0 0 "[ . 1 . 2]" 1
301 1 24 ARG HA 1 26 LEU HB2 4.105 . 6.211 4.842 4.657 4.968 . 0 0 "[ . 1 . 2]" 1
302 1 26 LEU H 1 26 LEU HB3 2.321 . 3.494 3.478 3.387 3.526 0.032 7 0 "[ . 1 . 2]" 1
303 1 26 LEU H 1 26 LEU HB2 2.499 . 3.379 2.182 2.099 2.248 . 0 0 "[ . 1 . 2]" 1
304 1 26 LEU HB3 1 27 CYS H 3.377 . 4.802 3.567 3.431 3.815 . 0 0 "[ . 1 . 2]" 1
305 1 23 GLU QG 1 26 LEU HB2 4.214 . 6.434 3.311 3.020 3.895 . 0 0 "[ . 1 . 2]" 1
306 1 7 CYS HB2 1 11 SER QB 2.555 . 3.771 3.657 1.838 4.232 0.461 8 0 "[ . 1 . 2]" 1
307 1 7 CYS HB2 1 8 GLY HA2 4.013 . 6.026 4.491 3.834 5.299 . 0 0 "[ . 1 . 2]" 1
308 1 7 CYS HB3 1 11 SER H 4.149 . 6.301 5.207 4.313 6.353 0.052 13 0 "[ . 1 . 2]" 1
309 1 47 TYR HB3 1 47 TYR QD 2.408 . 3.533 2.563 2.279 2.771 . 0 0 "[ . 1 . 2]" 1
310 1 47 TYR HB2 1 47 TYR QD 2.390 . 3.504 2.390 2.274 2.750 . 0 0 "[ . 1 . 2]" 1
311 1 47 TYR HB2 1 47 TYR QE 3.559 . 5.142 4.411 4.379 4.503 . 0 0 "[ . 1 . 2]" 1
312 1 47 TYR HA 1 47 TYR HB2 2.419 . 3.151 2.536 2.318 3.023 . 0 0 "[ . 1 . 2]" 1
313 1 47 TYR HA 1 47 TYR HB3 2.448 . 3.197 2.526 2.320 2.717 . 0 0 "[ . 1 . 2]" 1
314 1 7 CYS HB3 1 20 CYS HA 3.794 . 6.093 5.415 3.806 6.244 0.151 14 0 "[ . 1 . 2]" 1
315 1 6 THR H 1 7 CYS HB3 4.392 . 7.303 6.881 5.333 7.452 0.149 16 0 "[ . 1 . 2]" 1
316 1 41 ILE HB 1 41 ILE HG13 2.601 . 3.447 2.779 2.396 3.022 . 0 0 "[ . 1 . 2]" 1
317 1 41 ILE HB 1 41 ILE HG12 2.202 . 2.808 2.503 2.397 2.695 . 0 0 "[ . 1 . 2]" 1
318 1 41 ILE HB 1 42 ALA H 4.232 . 6.470 3.072 2.898 3.314 . 0 0 "[ . 1 . 2]" 1
319 1 33 CYS QB 1 34 ALA MB 4.077 . 5.517 3.983 3.506 4.687 . 0 0 "[ . 1 . 2]" 1
320 1 33 CYS QB 1 37 ALA MB 2.708 . 3.463 2.567 2.251 3.074 . 0 0 "[ . 1 . 2]" 1
321 1 33 CYS QB 1 38 ASP HB3 3.438 . 5.116 3.579 3.244 4.026 . 0 0 "[ . 1 . 2]" 1
322 1 33 CYS HA 1 33 CYS QB 2.238 . 2.864 2.469 2.323 2.541 . 0 0 "[ . 1 . 2]" 1
323 1 12 PHE HE2 1 33 CYS QB 4.001 . 5.807 4.162 3.606 4.474 . 0 0 "[ . 1 . 2]" 1
324 1 31 LYS HG2 1 39 GLU HG3 2.909 . 3.967 2.384 2.076 2.765 . 0 0 "[ . 1 . 2]" 1
325 1 36 GLY HA2 1 39 GLU HG3 3.586 . 5.193 3.318 2.926 3.838 . 0 0 "[ . 1 . 2]" 1
326 1 36 GLY HA2 1 39 GLU HG2 3.934 . 5.868 3.947 2.580 4.492 . 0 0 "[ . 1 . 2]" 1
327 1 39 GLU HA 1 39 GLU HG2 3.002 . 4.128 2.711 2.518 3.391 . 0 0 "[ . 1 . 2]" 1
328 1 39 GLU HA 1 39 GLU HG3 2.986 . 4.101 3.794 3.710 3.915 . 0 0 "[ . 1 . 2]" 1
329 1 39 GLU HG3 1 40 SER H 4.013 . 6.026 5.391 5.110 5.577 . 0 0 "[ . 1 . 2]" 1
330 1 39 GLU HG2 1 40 SER H 4.105 . 6.211 4.599 4.396 4.693 . 0 0 "[ . 1 . 2]" 1
331 1 33 CYS H 1 39 GLU HG3 4.370 . 6.757 4.929 4.552 5.460 . 0 0 "[ . 1 . 2]" 1
332 1 23 GLU QG 1 26 LEU MD2 3.104 . 4.308 3.323 3.118 3.455 . 0 0 "[ . 1 . 2]" 1
333 1 11 SER HA 1 23 GLU QG 3.923 . 6.147 4.955 3.974 5.785 . 0 0 "[ . 1 . 2]" 1
334 1 14 CYS HB2 1 19 VAL MG1 2.763 . 3.717 2.059 1.774 3.492 0.035 11 0 "[ . 1 . 2]" 1
335 1 14 CYS HB3 1 19 VAL MG1 2.697 . 3.606 2.627 1.779 3.068 0.009 12 0 "[ . 1 . 2]" 1
336 1 14 CYS HB2 1 19 VAL HB 2.784 . 5.853 4.773 4.297 5.604 . 0 0 "[ . 1 . 2]" 1
337 1 14 CYS HB2 1 33 CYS HA 3.261 . 4.890 4.153 2.614 4.896 0.006 5 0 "[ . 1 . 2]" 1
338 1 14 CYS HB3 1 33 CYS HA 3.739 . 5.487 4.296 3.320 5.079 . 0 0 "[ . 1 . 2]" 1
339 1 12 PHE HE2 1 14 CYS HB2 4.038 . 6.076 4.790 3.260 5.821 . 0 0 "[ . 1 . 2]" 1
340 1 14 CYS H 1 14 CYS HB2 2.983 . 4.095 2.555 2.089 2.878 . 0 0 "[ . 1 . 2]" 1
341 1 14 CYS HB2 1 19 VAL H 3.486 . 5.005 3.784 2.828 4.887 . 0 0 "[ . 1 . 2]" 1
342 1 14 CYS HB3 1 19 VAL H 3.312 . 4.683 4.510 3.033 5.242 0.559 11 2 "[ . 1+ . - 2]" 1
343 1 14 CYS H 1 14 CYS HB3 2.975 . 4.082 3.258 2.245 3.596 . 0 0 "[ . 1 . 2]" 1
344 1 14 CYS HB2 1 37 ALA H 4.001 . 6.202 5.682 4.830 6.382 0.180 5 0 "[ . 1 . 2]" 1
345 1 14 CYS HB3 1 37 ALA H 4.197 . 6.399 4.942 3.970 6.341 . 0 0 "[ . 1 . 2]" 1
346 1 27 CYS HA 1 27 CYS QB 2.109 . 2.665 2.203 2.158 2.404 . 0 0 "[ . 1 . 2]" 1
347 1 27 CYS QB 1 39 GLU HA 3.410 . 4.864 2.435 1.918 3.295 0.038 12 0 "[ . 1 . 2]" 1
348 1 27 CYS QB 1 47 TYR QE 4.105 . 6.102 3.940 2.150 5.452 . 0 0 "[ . 1 . 2]" 1
349 1 27 CYS QB 1 45 CYS QB 3.063 . 3.583 2.785 1.829 3.374 0.062 6 0 "[ . 1 . 2]" 1
350 1 43 ALA MB 1 45 CYS QB 3.903 . 4.253 3.368 3.041 3.725 . 0 0 "[ . 1 . 2]" 1
351 1 41 ILE HA 1 45 CYS QB 3.455 . 4.475 3.305 2.664 4.054 . 0 0 "[ . 1 . 2]" 1
352 1 45 CYS QB 1 47 TYR QE 3.529 . 5.085 3.760 2.421 4.658 . 0 0 "[ . 1 . 2]" 1
353 1 45 CYS QB 1 47 TYR QD 3.874 . 5.750 3.708 2.093 4.818 . 0 0 "[ . 1 . 2]" 1
354 1 21 VAL HB 1 26 LEU MD1 3.312 . 5.183 4.783 4.459 5.221 0.038 10 0 "[ . 1 . 2]" 1
355 1 21 VAL HB 1 25 TRP HB3 3.255 . 4.580 4.520 4.277 4.676 0.096 6 0 "[ . 1 . 2]" 1
356 1 12 PHE HD2 1 21 VAL HB 3.020 . 4.160 4.321 4.239 4.535 0.375 10 0 "[ . 1 . 2]" 1
357 1 21 VAL HB 1 25 TRP HE3 3.150 . 4.591 4.014 3.516 4.535 . 0 0 "[ . 1 . 2]" 1
358 1 21 VAL H 1 21 VAL HB 3.137 . 4.367 3.428 3.207 3.560 . 0 0 "[ . 1 . 2]" 1
359 1 20 CYS HA 1 21 VAL HB 4.149 . 6.301 4.480 4.395 4.719 . 0 0 "[ . 1 . 2]" 1
360 1 21 VAL HB 1 25 TRP HA 4.214 . 6.634 6.900 6.742 7.030 0.396 4 0 "[ . 1 . 2]" 1
361 1 41 ILE MD 1 45 CYS QB 3.645 . 5.305 3.606 2.332 4.574 . 0 0 "[ . 1 . 2]" 1
362 1 19 VAL H 1 19 VAL HB 2.648 . 3.525 3.061 2.569 3.681 0.156 1 0 "[ . 1 . 2]" 1
363 1 19 VAL HB 1 20 CYS H 4.064 . 6.128 3.958 2.312 4.546 . 0 0 "[ . 1 . 2]" 1
364 1 5 LYS HB3 1 5 LYS HG3 2.571 . 3.397 2.669 2.391 3.011 . 0 0 "[ . 1 . 2]" 1
365 1 5 LYS HB2 1 5 LYS HG2 2.562 . 3.383 2.670 2.381 3.011 . 0 0 "[ . 1 . 2]" 1
366 1 5 LYS HA 1 5 LYS HB3 2.719 . 3.643 2.719 2.273 3.021 . 0 0 "[ . 1 . 2]" 1
367 1 5 LYS HA 1 5 LYS HB2 2.773 . 3.734 2.768 2.416 3.022 . 0 0 "[ . 1 . 2]" 1
368 1 22 PRO QB 1 22 PRO HD2 4.134 . 6.270 3.139 2.873 3.524 . 0 0 "[ . 1 . 2]" 1
369 1 22 PRO QB 1 22 PRO HG3 3.811 . 5.626 2.217 2.186 2.244 . 0 0 "[ . 1 . 2]" 1
370 1 9 PRO QB 1 9 PRO HD2 2.346 . 3.034 3.520 3.451 3.540 0.506 2 4 "[ + * -1* . 2]" 1
371 1 15 PRO HA 1 15 PRO HB2 1.986 . 2.479 2.718 2.680 2.802 0.323 6 0 "[ . 1 . 2]" 1
372 1 15 PRO HB2 1 15 PRO HD2 2.808 . 3.793 4.040 4.016 4.058 0.265 17 0 "[ . 1 . 2]" 1
373 1 9 PRO QB 1 9 PRO QD 2.279 . 3.328 2.756 2.736 2.777 . 0 0 "[ . 1 . 2]" 1
374 1 15 PRO HB3 1 15 PRO HD2 2.648 . 3.825 3.865 3.847 3.909 0.084 6 0 "[ . 1 . 2]" 1
375 1 15 PRO HA 1 15 PRO HB3 2.242 . 2.870 2.298 2.269 2.315 . 0 0 "[ . 1 . 2]" 1
376 1 12 PHE HZ 1 15 PRO HB2 4.547 . 7.131 5.989 5.610 6.490 . 0 0 "[ . 1 . 2]" 1
377 1 12 PHE HZ 1 15 PRO HB3 4.250 . 6.507 4.723 4.321 5.265 . 0 0 "[ . 1 . 2]" 1
378 1 31 LYS HB2 1 31 LYS HG2 2.432 . 3.171 2.989 2.927 3.009 . 0 0 "[ . 1 . 2]" 1
379 1 31 LYS HB2 1 31 LYS QE 3.335 . 4.725 3.523 2.738 4.418 . 0 0 "[ . 1 . 2]" 1
380 1 31 LYS HB3 1 36 GLY HA2 2.875 . 4.208 3.327 3.086 3.764 . 0 0 "[ . 1 . 2]" 1
381 1 31 LYS HB2 1 36 GLY HA2 2.945 . 4.229 4.514 4.396 4.662 0.433 13 0 "[ . 1 . 2]" 1
382 1 31 LYS HB3 1 36 GLY HA3 3.290 . 4.843 3.905 3.514 4.305 . 0 0 "[ . 1 . 2]" 1
383 1 31 LYS HB2 1 36 GLY HA3 3.348 . 4.849 4.777 4.583 4.889 0.040 13 0 "[ . 1 . 2]" 1
384 1 31 LYS HB2 1 36 GLY H 3.683 . 5.379 5.400 5.198 5.527 0.148 17 0 "[ . 1 . 2]" 1
385 1 31 LYS HB3 1 32 ASP H 3.923 . 5.847 4.051 3.783 4.175 . 0 0 "[ . 1 . 2]" 1
386 1 39 GLU HB3 1 39 GLU HG2 2.263 . 2.903 2.901 2.816 3.007 0.104 3 0 "[ . 1 . 2]" 1
387 1 39 GLU HB3 1 39 GLU HG3 2.236 . 2.861 2.728 2.417 2.848 . 0 0 "[ . 1 . 2]" 1
388 1 31 LYS HG2 1 39 GLU HB2 3.148 . 4.387 3.420 3.008 3.877 . 0 0 "[ . 1 . 2]" 1
389 1 39 GLU HB2 1 39 GLU HG3 2.158 . 2.740 2.234 2.204 2.429 . 0 0 "[ . 1 . 2]" 1
390 1 39 GLU HB2 1 39 GLU HG2 2.211 . 2.822 2.733 2.425 2.852 0.030 1 0 "[ . 1 . 2]" 1
391 1 31 LYS QE 1 39 GLU HB2 3.491 . 5.014 4.600 3.402 5.130 0.116 11 0 "[ . 1 . 2]" 1
392 1 36 GLY HA2 1 39 GLU HB3 3.966 . 5.932 5.377 5.150 5.599 . 0 0 "[ . 1 . 2]" 1
393 1 36 GLY HA3 1 39 GLU HB3 4.064 . 6.128 5.058 4.754 5.416 . 0 0 "[ . 1 . 2]" 1
394 1 36 GLY HA3 1 39 GLU HB2 3.509 . 5.048 3.421 3.162 3.755 . 0 0 "[ . 1 . 2]" 1
395 1 36 GLY HA2 1 39 GLU HB2 3.529 . 5.085 3.872 3.604 4.125 . 0 0 "[ . 1 . 2]" 1
396 1 38 ASP H 1 39 GLU HB2 3.802 . 5.609 5.045 4.915 5.280 . 0 0 "[ . 1 . 2]" 1
397 1 27 CYS H 1 39 GLU HB2 4.287 . 6.584 5.502 5.211 5.783 . 0 0 "[ . 1 . 2]" 1
398 1 3 GLU HB3 1 3 GLU QG 1.853 . 2.282 2.317 2.135 2.493 0.211 12 0 "[ . 1 . 2]" 1
399 1 3 GLU HB2 1 3 GLU QG 1.883 . 2.326 2.275 2.131 2.522 0.196 7 0 "[ . 1 . 2]" 1
400 1 31 LYS QD 1 31 LYS HG2 1.916 . 2.375 2.348 2.298 2.455 0.080 10 0 "[ . 1 . 2]" 1
401 1 31 LYS HB3 1 31 LYS QD 2.137 . 2.708 2.586 2.125 2.952 0.244 9 0 "[ . 1 . 2]" 1
402 1 31 LYS QD 1 36 GLY HA2 2.603 . 3.450 3.380 2.687 3.620 0.170 13 0 "[ . 1 . 2]" 1
403 1 31 LYS QD 1 36 GLY HA3 2.527 . 3.325 2.577 2.334 3.183 . 0 0 "[ . 1 . 2]" 1
404 1 31 LYS HA 1 31 LYS QD 2.669 . 3.759 3.948 3.588 4.086 0.327 19 0 "[ . 1 . 2]" 1
405 1 23 GLU H 1 23 GLU HB2 2.406 . 3.130 2.083 2.066 2.114 . 0 0 "[ . 1 . 2]" 1
406 1 23 GLU HB3 1 26 LEU MD2 3.157 . 4.403 4.463 4.405 4.534 0.131 1 0 "[ . 1 . 2]" 1
407 1 23 GLU HB2 1 26 LEU MD2 3.162 . 4.411 4.061 3.874 4.296 . 0 0 "[ . 1 . 2]" 1
408 1 23 GLU HB2 1 23 GLU QG 1.912 . 2.369 2.308 2.128 2.522 0.153 14 0 "[ . 1 . 2]" 1
409 1 23 GLU HA 1 23 GLU HB3 2.414 . 3.143 2.890 2.798 2.959 . 0 0 "[ . 1 . 2]" 1
410 1 41 ILE H 1 41 ILE HG12 4.181 . 6.366 3.251 2.147 3.979 . 0 0 "[ . 1 . 2]" 1
411 1 41 ILE H 1 41 ILE HG13 4.197 . 6.399 3.591 3.134 3.933 . 0 0 "[ . 1 . 2]" 1
412 1 41 ILE HG12 1 47 TYR H 4.465 . 6.957 6.089 4.415 7.615 0.658 12 2 "[ . 1 + - 2]" 1
413 1 41 ILE HG12 1 45 CYS H 4.327 . 6.667 5.685 4.527 6.442 . 0 0 "[ . 1 . 2]" 1
414 1 41 ILE HG13 1 45 CYS H 4.415 . 6.852 5.111 4.057 6.338 . 0 0 "[ . 1 . 2]" 1
415 1 21 VAL MG2 1 25 TRP HB2 2.664 . 3.551 1.856 1.805 1.920 . 0 0 "[ . 1 . 2]" 1
416 1 21 VAL HB 1 25 TRP HB2 3.218 . 4.512 4.446 4.322 4.592 0.080 7 0 "[ . 1 . 2]" 1
417 1 25 TRP HB3 1 32 ASP HB2 3.399 . 4.843 4.049 3.227 4.643 . 0 0 "[ . 1 . 2]" 1
418 1 25 TRP HB2 1 25 TRP HE3 3.223 . 4.521 3.258 3.031 3.489 . 0 0 "[ . 1 . 2]" 1
419 1 25 TRP H 1 25 TRP HB2 2.798 . 3.776 2.337 2.270 2.468 . 0 0 "[ . 1 . 2]" 1
420 1 25 TRP H 1 25 TRP HB3 2.767 . 3.724 3.588 3.530 3.665 . 0 0 "[ . 1 . 2]" 1
421 1 25 TRP HB3 1 25 TRP HE3 2.903 . 3.956 2.660 2.508 2.853 . 0 0 "[ . 1 . 2]" 1
422 1 25 TRP HB3 1 25 TRP HD1 3.278 . 4.621 3.770 3.671 3.845 . 0 0 "[ . 1 . 2]" 1
423 1 25 TRP HA 1 25 TRP HB3 2.362 . 3.059 2.566 2.498 2.653 . 0 0 "[ . 1 . 2]" 1
424 1 25 TRP HB3 1 26 LEU HB2 3.491 . 5.914 5.923 5.754 6.148 0.234 9 0 "[ . 1 . 2]" 1
425 1 25 TRP HB3 1 26 LEU MD1 3.955 . 5.910 5.568 5.180 5.930 0.020 12 0 "[ . 1 . 2]" 1
426 1 25 TRP HB2 1 26 LEU MD1 4.440 . 6.904 5.330 4.967 5.628 . 0 0 "[ . 1 . 2]" 1
427 1 15 PRO HD3 1 15 PRO HG3 2.203 . 2.810 2.306 2.289 2.325 . 0 0 "[ . 1 . 2]" 1
428 1 15 PRO HD3 1 15 PRO HG2 2.137 . 2.908 2.983 2.968 2.995 0.087 13 0 "[ . 1 . 2]" 1
429 1 15 PRO HD2 1 15 PRO HG2 2.384 . 3.094 2.302 2.287 2.318 . 0 0 "[ . 1 . 2]" 1
430 1 12 PHE HE2 1 15 PRO HG3 3.978 . 5.956 5.424 4.892 5.659 . 0 0 "[ . 1 . 2]" 1
431 1 12 PHE HZ 1 15 PRO HG3 3.966 . 5.932 4.001 3.486 4.377 . 0 0 "[ . 1 . 2]" 1
432 1 12 PHE HE2 1 15 PRO HG2 4.197 . 6.399 5.914 5.513 6.069 . 0 0 "[ . 1 . 2]" 1
433 1 12 PHE HZ 1 15 PRO HG2 4.105 . 6.211 5.066 4.744 5.438 . 0 0 "[ . 1 . 2]" 1
434 1 15 PRO HG3 1 37 ALA H 4.440 . 6.904 5.915 5.261 6.321 . 0 0 "[ . 1 . 2]" 1
435 1 8 GLY HA3 1 9 PRO QG 2.698 . 3.808 3.817 3.737 3.940 0.132 18 0 "[ . 1 . 2]" 1
436 1 9 PRO HA 1 9 PRO QG 2.381 . 3.289 3.482 3.469 3.492 0.203 17 0 "[ . 1 . 2]" 1
437 1 45 CYS QB 1 46 LEU HG 4.025 . 5.712 4.734 4.181 5.232 . 0 0 "[ . 1 . 2]" 1
438 1 46 LEU HA 1 46 LEU HG 3.013 . 4.148 2.887 2.569 3.602 . 0 0 "[ . 1 . 2]" 1
439 1 26 LEU HB2 1 26 LEU HG 2.297 . 2.957 2.395 2.361 2.432 . 0 0 "[ . 1 . 2]" 1
440 1 26 LEU HA 1 26 LEU HG 2.940 . 4.020 3.660 3.642 3.680 . 0 0 "[ . 1 . 2]" 1
441 1 26 LEU HG 1 38 ASP HA 4.051 . 6.102 5.170 4.943 5.514 . 0 0 "[ . 1 . 2]" 1
442 1 26 LEU H 1 26 LEU HG 2.431 . 3.970 3.963 3.797 4.231 0.261 19 0 "[ . 1 . 2]" 1
443 1 12 PHE HD2 1 26 LEU HG 4.440 . 6.904 4.591 4.273 4.830 . 0 0 "[ . 1 . 2]" 1
444 1 31 LYS HB3 1 31 LYS HG2 2.266 . 2.908 2.549 2.453 2.720 . 0 0 "[ . 1 . 2]" 1
445 1 31 LYS HB3 1 31 LYS HG3 2.297 . 2.957 2.988 2.922 3.008 0.051 11 0 "[ . 1 . 2]" 1
446 1 31 LYS HG3 1 39 GLU HG2 3.893 . 5.787 4.458 3.437 5.053 . 0 0 "[ . 1 . 2]" 1
447 1 31 LYS HG2 1 39 GLU HG2 3.056 . 4.223 3.777 2.464 4.119 . 0 0 "[ . 1 . 2]" 1
448 1 31 LYS HG3 1 39 GLU HB3 4.149 . 6.301 4.645 4.003 5.425 . 0 0 "[ . 1 . 2]" 1
449 1 31 LYS HG2 1 39 GLU HB3 3.366 . 4.782 4.598 4.241 4.993 0.211 12 0 "[ . 1 . 2]" 1
450 1 31 LYS QE 1 31 LYS HG3 2.759 . 3.710 3.086 2.241 3.339 . 0 0 "[ . 1 . 2]" 1
451 1 31 LYS QE 1 31 LYS HG2 2.595 . 3.437 2.413 2.117 2.799 . 0 0 "[ . 1 . 2]" 1
452 1 31 LYS HG3 1 36 GLY HA2 3.150 . 4.591 3.806 3.704 4.180 . 0 0 "[ . 1 . 2]" 1
453 1 31 LYS HG3 1 36 GLY HA3 3.293 . 4.649 3.479 3.238 3.669 . 0 0 "[ . 1 . 2]" 1
454 1 31 LYS HA 1 31 LYS HG2 2.397 . 3.115 2.260 2.074 2.389 . 0 0 "[ . 1 . 2]" 1
455 1 31 LYS HG2 1 39 GLU H 3.837 . 5.677 4.248 3.917 4.657 . 0 0 "[ . 1 . 2]" 1
456 1 31 LYS HG3 1 36 GLY H 4.091 . 6.183 5.261 4.723 5.582 . 0 0 "[ . 1 . 2]" 1
457 1 31 LYS HG3 1 32 ASP H 4.165 . 6.333 5.116 4.882 5.410 . 0 0 "[ . 1 . 2]" 1
458 1 31 LYS HG2 1 32 ASP H 3.380 . 4.808 4.285 4.042 4.463 . 0 0 "[ . 1 . 2]" 1
459 1 4 GLY QA 1 5 LYS HG3 3.632 . 5.781 5.605 4.072 6.417 0.636 5 2 "[ - + 1 . 2]" 1
460 1 44 GLY HA2 1 46 LEU MD2 3.278 . 5.021 3.944 2.164 5.128 0.107 5 0 "[ . 1 . 2]" 1
461 1 12 PHE HD2 1 26 LEU MD2 2.505 . 3.289 2.859 2.689 3.044 . 0 0 "[ . 1 . 2]" 1
462 1 26 LEU H 1 26 LEU MD2 2.751 . 3.697 2.160 1.959 2.648 . 0 0 "[ . 1 . 2]" 1
463 1 12 PHE H 1 26 LEU MD2 3.620 . 5.258 2.998 2.750 3.372 . 0 0 "[ . 1 . 2]" 1
464 1 26 LEU HA 1 26 LEU MD2 2.624 . 3.485 2.291 2.150 2.488 . 0 0 "[ . 1 . 2]" 1
465 1 22 PRO HA 1 26 LEU MD2 2.817 . 3.809 3.547 3.364 3.721 . 0 0 "[ . 1 . 2]" 1
466 1 23 GLU HA 1 26 LEU MD2 2.112 . 2.670 1.936 1.887 2.101 . 0 0 "[ . 1 . 2]" 1
467 1 12 PHE HB3 1 26 LEU MD2 2.257 . 2.894 1.929 1.868 1.998 . 0 0 "[ . 1 . 2]" 1
468 1 26 LEU MD2 1 26 LEU HG 1.920 . 2.381 2.101 2.084 2.109 . 0 0 "[ . 1 . 2]" 1
469 1 26 LEU HB2 1 26 LEU MD2 2.070 . 2.606 2.469 2.308 2.539 . 0 0 "[ . 1 . 2]" 1
470 1 26 LEU MD1 1 26 LEU MD2 2.052 . 2.578 1.989 1.913 2.075 . 0 0 "[ . 1 . 2]" 1
471 1 44 GLY HA2 1 46 LEU MD1 3.185 . 4.653 4.014 2.641 4.821 0.168 8 0 "[ . 1 . 2]" 1
472 1 45 CYS H 1 46 LEU MD1 3.837 . 5.677 4.829 3.748 5.539 . 0 0 "[ . 1 . 2]" 1
473 1 21 VAL HB 1 21 VAL MG2 2.057 . 2.586 2.120 2.082 2.128 . 0 0 "[ . 1 . 2]" 1
474 1 21 VAL MG2 1 25 TRP HB3 2.484 . 3.255 2.124 1.936 2.317 . 0 0 "[ . 1 . 2]" 1
475 1 50 THR HB 1 50 THR MG 2.753 . 3.700 2.095 2.072 2.118 . 0 0 "[ . 1 . 2]" 1
476 1 21 VAL MG2 1 25 TRP HA 3.270 . 4.606 3.888 3.718 4.047 . 0 0 "[ . 1 . 2]" 1
477 1 21 VAL MG2 1 25 TRP HD1 3.369 . 4.788 4.637 4.472 4.831 0.043 4 0 "[ . 1 . 2]" 1
478 1 21 VAL MG2 1 25 TRP HE3 2.669 . 3.559 2.419 1.933 2.954 . 0 0 "[ . 1 . 2]" 1
479 1 21 VAL MG2 1 25 TRP H 3.328 . 4.713 3.378 3.266 3.484 . 0 0 "[ . 1 . 2]" 1
480 1 21 VAL MG2 1 33 CYS H 3.683 . 5.379 4.619 4.136 5.352 . 0 0 "[ . 1 . 2]" 1
481 1 21 VAL H 1 21 VAL MG2 3.162 . 4.411 3.918 3.793 3.966 . 0 0 "[ . 1 . 2]" 1
482 1 20 CYS HA 1 21 VAL MG2 3.426 . 5.293 5.418 5.386 5.471 0.178 13 0 "[ . 1 . 2]" 1
483 1 6 THR HB 1 6 THR MG 1.959 . 2.439 2.088 2.071 2.112 . 0 0 "[ . 1 . 2]" 1
484 1 6 THR HA 1 6 THR MG 2.242 . 2.870 2.190 2.024 2.610 . 0 0 "[ . 1 . 2]" 1
485 1 26 LEU MD1 1 43 ALA MB 2.142 . 2.716 1.686 1.641 1.775 . 0 0 "[ . 1 . 2]" 1
486 1 26 LEU MD1 1 26 LEU HG 2.289 . 2.944 2.096 2.081 2.123 . 0 0 "[ . 1 . 2]" 1
487 1 26 LEU MD1 1 38 ASP HB2 2.511 . 3.299 2.332 2.039 2.648 . 0 0 "[ . 1 . 2]" 1
488 1 11 SER QB 1 26 LEU MD1 4.287 . 6.914 6.372 5.576 6.931 0.017 3 0 "[ . 1 . 2]" 1
489 1 26 LEU MD1 1 43 ALA HA 3.893 . 5.787 3.453 3.243 3.677 . 0 0 "[ . 1 . 2]" 1
490 1 12 PHE HD2 1 26 LEU MD1 2.815 . 3.805 2.311 1.962 2.499 . 0 0 "[ . 1 . 2]" 1
491 1 26 LEU MD1 1 38 ASP H 4.287 . 6.584 4.379 4.149 4.649 . 0 0 "[ . 1 . 2]" 1
492 1 12 PHE H 1 26 LEU MD1 4.287 . 6.584 4.536 4.219 4.819 . 0 0 "[ . 1 . 2]" 1
493 1 25 TRP HA 1 26 LEU MD1 4.370 . 6.757 6.202 6.015 6.357 . 0 0 "[ . 1 . 2]" 1
494 1 19 VAL HB 1 19 VAL MG2 1.941 . 2.412 2.106 2.092 2.128 . 0 0 "[ . 1 . 2]" 1
495 1 19 VAL MG2 1 34 ALA MB 3.000 . 4.825 4.399 3.678 5.066 0.241 12 0 "[ . 1 . 2]" 1
496 1 19 VAL MG2 1 21 VAL HB 3.038 . 4.192 3.817 3.446 4.069 . 0 0 "[ . 1 . 2]" 1
497 1 14 CYS HB2 1 19 VAL MG2 3.049 . 4.211 3.521 1.838 3.865 0.049 13 0 "[ . 1 . 2]" 1
498 1 19 VAL HA 1 19 VAL MG2 2.647 . 3.523 2.494 2.312 3.158 . 0 0 "[ . 1 . 2]" 1
499 1 19 VAL MG2 1 33 CYS HA 2.989 . 4.106 2.660 2.109 3.570 . 0 0 "[ . 1 . 2]" 1
500 1 19 VAL MG2 1 20 CYS HA 3.270 . 4.606 3.681 3.137 4.214 . 0 0 "[ . 1 . 2]" 1
501 1 19 VAL MG2 1 20 CYS H 3.011 . 4.145 2.438 1.908 3.449 . 0 0 "[ . 1 . 2]" 1
502 1 14 CYS H 1 19 VAL MG1 4.077 . 6.155 3.100 2.240 3.501 . 0 0 "[ . 1 . 2]" 1
503 1 19 VAL MG2 1 21 VAL H 4.214 . 6.434 4.691 3.562 5.204 . 0 0 "[ . 1 . 2]" 1
504 1 19 VAL MG2 1 33 CYS H 4.149 . 6.301 4.720 4.224 5.600 . 0 0 "[ . 1 . 2]" 1
505 1 5 LYS H 1 6 THR MG 4.134 . 6.270 4.454 3.314 5.582 . 0 0 "[ . 1 . 2]" 1
506 1 19 VAL HB 1 19 VAL MG1 2.072 . 2.609 2.088 2.078 2.119 . 0 0 "[ . 1 . 2]" 1
507 1 17 THR HB 1 19 VAL MG1 2.476 . 3.242 3.238 1.878 3.581 0.339 12 0 "[ . 1 . 2]" 1
508 1 15 PRO HD2 1 19 VAL MG1 3.697 . 5.405 4.964 4.565 5.608 0.203 13 0 "[ . 1 . 2]" 1
509 1 19 VAL H 1 19 VAL MG1 2.382 . 3.091 1.928 1.790 2.130 . 0 0 "[ . 1 . 2]" 1
510 1 19 VAL MG1 1 21 VAL H 4.392 . 6.803 5.938 5.553 6.833 0.030 1 0 "[ . 1 . 2]" 1
511 1 21 VAL H 1 21 VAL MG1 2.697 . 3.606 2.270 2.054 2.397 . 0 0 "[ . 1 . 2]" 1
512 1 12 PHE HD2 1 21 VAL MG1 2.411 . 3.137 1.875 1.830 1.926 . 0 0 "[ . 1 . 2]" 1
513 1 20 CYS HA 1 21 VAL MG1 3.157 . 4.403 3.514 3.081 3.685 . 0 0 "[ . 1 . 2]" 1
514 1 12 PHE HB3 1 21 VAL MG1 2.411 . 3.137 2.041 1.901 2.395 . 0 0 "[ . 1 . 2]" 1
515 1 21 VAL MG1 1 38 ASP HB3 2.458 . 3.213 2.054 1.818 2.608 . 0 0 "[ . 1 . 2]" 1
516 1 21 VAL HB 1 21 VAL MG1 2.185 . 2.782 2.089 2.080 2.124 . 0 0 "[ . 1 . 2]" 1
517 1 21 VAL MG1 1 26 LEU MD1 2.983 . 4.095 2.295 1.997 2.860 . 0 0 "[ . 1 . 2]" 1
518 1 21 VAL MG1 1 33 CYS H 3.903 . 5.807 4.741 4.267 5.440 . 0 0 "[ . 1 . 2]" 1
519 1 12 PHE HE2 1 21 VAL MG1 3.325 . 4.707 3.428 3.308 3.634 . 0 0 "[ . 1 . 2]" 1
520 1 17 THR HB 1 17 THR MG 1.970 . 2.455 2.113 2.083 2.118 . 0 0 "[ . 1 . 2]" 1
521 1 14 CYS HB2 1 17 THR MG 2.567 . 3.391 2.560 1.856 3.834 0.443 6 0 "[ . 1 . 2]" 1
522 1 14 CYS HB3 1 17 THR MG 2.698 . 3.608 2.586 1.798 3.709 0.101 19 0 "[ . 1 . 2]" 1
523 1 17 THR MG 1 19 VAL HB 3.010 . 4.142 3.770 3.166 4.167 0.025 13 0 "[ . 1 . 2]" 1
524 1 17 THR MG 1 34 ALA MB 2.436 . 3.378 2.449 1.755 3.523 0.145 10 0 "[ . 1 . 2]" 1
525 1 17 THR MG 1 19 VAL H 3.359 . 4.769 2.669 2.220 3.358 . 0 0 "[ . 1 . 2]" 1
526 1 14 CYS H 1 17 THR MG 4.392 . 6.803 3.968 3.264 5.434 . 0 0 "[ . 1 . 2]" 1
527 1 21 VAL MG1 1 33 CYS HA 3.626 . 5.270 4.731 4.078 5.340 0.070 17 0 "[ . 1 . 2]" 1
528 1 15 PRO HG3 1 37 ALA MB 2.105 . 2.659 2.755 2.455 2.928 0.269 10 0 "[ . 1 . 2]" 1
529 1 14 CYS HB3 1 37 ALA MB 2.464 . 3.823 3.272 2.390 4.795 0.972 1 2 "[+ . 1 - . 2]" 1
530 1 15 PRO HD3 1 37 ALA MB 2.120 . 2.682 2.591 2.315 2.872 0.190 10 0 "[ . 1 . 2]" 1
531 1 37 ALA HA 1 37 ALA MB 1.816 . 2.228 2.102 2.083 2.127 . 0 0 "[ . 1 . 2]" 1
532 1 15 PRO HD2 1 37 ALA MB 1.951 . 2.427 1.940 1.852 2.058 . 0 0 "[ . 1 . 2]" 1
533 1 12 PHE HE2 1 37 ALA MB 2.038 . 2.557 2.379 1.964 2.663 0.106 10 0 "[ . 1 . 2]" 1
534 1 12 PHE HZ 1 37 ALA MB 2.239 . 2.866 2.975 2.647 3.172 0.306 20 0 "[ . 1 . 2]" 1
535 1 37 ALA MB 1 39 GLU H 3.406 . 4.856 4.285 4.206 4.379 . 0 0 "[ . 1 . 2]" 1
536 1 37 ALA H 1 37 ALA MB 1.909 . 2.365 2.104 2.020 2.231 . 0 0 "[ . 1 . 2]" 1
537 1 37 ALA MB 1 38 ASP H 2.476 . 3.242 2.596 2.407 2.790 . 0 0 "[ . 1 . 2]" 1
538 1 43 ALA H 1 43 ALA MB 1.997 . 2.496 2.194 2.083 2.357 . 0 0 "[ . 1 . 2]" 1
539 1 12 PHE HZ 1 43 ALA MB 2.845 . 3.857 3.313 2.966 3.739 . 0 0 "[ . 1 . 2]" 1
540 1 27 CYS H 1 43 ALA MB 3.443 . 4.924 4.251 3.867 4.519 . 0 0 "[ . 1 . 2]" 1
541 1 38 ASP H 1 43 ALA MB 4.091 . 6.183 3.874 3.613 4.494 . 0 0 "[ . 1 . 2]" 1
542 1 43 ALA HA 1 43 ALA MB 1.910 . 2.366 2.093 2.080 2.125 . 0 0 "[ . 1 . 2]" 1
543 1 38 ASP HA 1 43 ALA MB 2.080 . 2.621 1.872 1.825 2.201 . 0 0 "[ . 1 . 2]" 1
544 1 42 ALA MB 1 43 ALA MB 2.357 . 3.291 3.545 3.430 3.619 0.328 4 0 "[ . 1 . 2]" 1
545 1 26 LEU MD2 1 43 ALA MB 2.365 . 3.664 3.636 3.260 3.801 0.137 6 0 "[ . 1 . 2]" 1
546 1 15 PRO HG3 1 42 ALA MB 3.063 . 4.236 2.662 1.923 3.399 . 0 0 "[ . 1 . 2]" 1
547 1 42 ALA HA 1 42 ALA MB 1.680 . 2.033 2.108 2.097 2.116 0.083 13 0 "[ . 1 . 2]" 1
548 1 12 PHE HZ 1 42 ALA MB 2.473 . 3.237 3.097 2.443 3.471 0.234 8 0 "[ . 1 . 2]" 1
549 1 42 ALA MB 1 43 ALA H 2.358 . 3.053 2.786 2.677 2.906 . 0 0 "[ . 1 . 2]" 1
550 1 42 ALA MB 1 44 GLY H 3.159 . 4.407 4.384 4.297 4.446 0.039 3 0 "[ . 1 . 2]" 1
551 1 42 ALA H 1 42 ALA MB 2.590 . 3.428 2.108 2.055 2.144 . 0 0 "[ . 1 . 2]" 1
552 1 33 CYS HA 1 34 ALA MB 3.225 . 4.525 4.143 4.010 4.253 . 0 0 "[ . 1 . 2]" 1
553 1 34 ALA HA 1 34 ALA MB 1.682 . 2.036 2.103 2.089 2.124 0.088 19 0 "[ . 1 . 2]" 1
554 1 34 ALA MB 1 35 ASP HB3 2.978 . 4.687 4.723 3.546 5.146 0.459 17 0 "[ . 1 . 2]" 1
555 1 41 ILE MG 1 42 ALA H 3.514 . 5.057 3.564 3.289 3.683 . 0 0 "[ . 1 . 2]" 1
556 1 41 ILE MG 1 44 GLY H 3.597 . 5.215 3.603 3.432 3.722 . 0 0 "[ . 1 . 2]" 1
557 1 41 ILE MG 1 42 ALA HA 2.513 . 3.303 3.477 3.203 3.620 0.317 16 0 "[ . 1 . 2]" 1
558 1 41 ILE HA 1 41 ILE MG 2.083 . 2.626 2.496 2.404 2.721 0.095 1 0 "[ . 1 . 2]" 1
559 1 41 ILE HG12 1 41 ILE MG 1.995 . 2.993 2.627 2.109 3.201 0.208 11 0 "[ . 1 . 2]" 1
560 1 41 ILE HG13 1 41 ILE MG 2.023 . 2.935 2.451 2.296 2.745 . 0 0 "[ . 1 . 2]" 1
561 1 41 ILE HB 1 41 ILE MG 1.875 . 2.314 2.123 2.100 2.128 . 0 0 "[ . 1 . 2]" 1
562 1 41 ILE MD 1 41 ILE HG12 1.842 . 2.266 2.099 2.071 2.117 . 0 0 "[ . 1 . 2]" 1
563 1 41 ILE MD 1 41 ILE HG13 1.711 . 2.077 2.102 2.072 2.118 0.041 5 0 "[ . 1 . 2]" 1
564 1 41 ILE HB 1 41 ILE MD 2.126 . 2.891 2.659 2.071 3.225 0.334 17 0 "[ . 1 . 2]" 1
565 1 41 ILE HA 1 41 ILE MD 2.442 . 3.187 2.478 1.939 3.301 0.114 18 0 "[ . 1 . 2]" 1
566 1 41 ILE MD 1 47 TYR QD 3.934 . 5.868 5.186 4.124 5.974 0.106 12 0 "[ . 1 . 2]" 1
567 1 6 THR MG 1 25 TRP HZ3 4.091 . 7.283 4.904 2.628 6.034 . 0 0 "[ . 1 . 2]" 1
568 1 25 TRP HD1 1 28 ASP HB3 4.750 . 7.570 4.992 4.192 6.013 . 0 0 "[ . 1 . 2]" 1
569 1 5 LYS QD 1 25 TRP HD1 4.675 . 7.407 6.431 4.807 7.448 0.041 6 0 "[ . 1 . 2]" 1
570 1 24 ARG HG2 1 25 TRP HD1 4.791 . 7.660 3.370 1.998 4.339 . 0 0 "[ . 1 . 2]" 1
571 1 12 PHE HZ 1 38 ASP HA 4.711 . 7.486 4.667 4.127 5.199 . 0 0 "[ . 1 . 2]" 1
572 1 12 PHE HE2 1 26 LEU MD1 4.197 . 6.399 3.589 3.345 3.843 . 0 0 "[ . 1 . 2]" 1
573 1 12 PHE HE2 1 43 ALA HA 2.765 . 3.721 3.752 3.490 3.959 0.238 10 0 "[ . 1 . 2]" 1
574 1 12 PHE HE2 1 42 ALA MB 3.747 . 5.502 4.197 3.492 4.709 . 0 0 "[ . 1 . 2]" 1
575 1 12 PHE HE2 1 43 ALA MB 3.244 . 4.560 2.685 2.326 2.996 . 0 0 "[ . 1 . 2]" 1
576 1 12 PHE HB3 1 12 PHE HD2 2.339 . 3.023 2.290 2.281 2.308 . 0 0 "[ . 1 . 2]" 1
577 1 12 PHE HD2 1 43 ALA HA 3.438 . 4.916 4.390 3.769 4.964 0.048 10 0 "[ . 1 . 2]" 1
578 1 46 LEU QB 1 47 TYR QD 3.934 . 5.868 3.920 2.925 5.084 . 0 0 "[ . 1 . 2]" 1
579 1 18 HIS HA 1 18 HIS HE1 3.989 . 5.978 5.280 4.335 6.390 0.412 1 0 "[ . 1 . 2]" 1
580 1 15 PRO HB2 1 42 ALA MB 3.575 . 5.173 4.714 3.902 5.432 0.259 12 0 "[ . 1 . 2]" 1
581 1 42 ALA H 1 44 GLY H 4.928 . 7.964 4.058 3.949 4.273 . 0 0 "[ . 1 . 2]" 1
582 1 12 PHE HD2 1 38 ASP H 4.928 . 7.964 4.555 4.291 4.768 . 0 0 "[ . 1 . 2]" 1
583 1 12 PHE HE2 1 38 ASP H 3.536 . 5.099 3.335 3.036 3.489 . 0 0 "[ . 1 . 2]" 1
584 1 12 PHE H 1 21 VAL MG1 3.911 . 5.823 2.788 2.267 3.615 . 0 0 "[ . 1 . 2]" 1
585 1 12 PHE H 1 21 VAL HB 4.842 . 7.773 5.220 4.822 5.495 . 0 0 "[ . 1 . 2]" 1
586 1 12 PHE H 1 12 PHE HB3 2.972 . 4.076 2.432 2.263 2.680 . 0 0 "[ . 1 . 2]" 1
587 1 12 PHE H 1 12 PHE HD2 4.928 . 7.964 4.357 4.182 4.528 . 0 0 "[ . 1 . 2]" 1
588 1 28 ASP HB2 1 29 GLY H 4.390 . 6.799 4.106 3.513 4.288 . 0 0 "[ . 1 . 2]" 1
589 1 28 ASP HA 1 29 GLY H 3.077 . 4.260 3.348 3.085 3.423 . 0 0 "[ . 1 . 2]" 1
590 1 27 CYS HA 1 29 GLY H 2.964 . 4.062 3.246 3.159 3.389 . 0 0 "[ . 1 . 2]" 1
591 1 29 GLY H 1 29 GLY HA3 2.431 . 3.170 2.953 2.918 2.956 . 0 0 "[ . 1 . 2]" 1
592 1 27 CYS H 1 29 GLY H 4.156 . 6.316 4.725 4.457 4.963 . 0 0 "[ . 1 . 2]" 1
593 1 29 GLY H 1 39 GLU HG2 4.477 . 6.983 4.250 3.787 5.584 . 0 0 "[ . 1 . 2]" 1
594 1 26 LEU H 1 26 LEU MD1 3.158 . 4.405 3.958 3.814 4.207 . 0 0 "[ . 1 . 2]" 1
595 1 23 GLU QG 1 26 LEU H 4.432 . 6.888 4.685 4.446 5.237 . 0 0 "[ . 1 . 2]" 1
596 1 25 TRP HB2 1 26 LEU H 3.257 . 4.583 3.218 2.941 3.909 . 0 0 "[ . 1 . 2]" 1
597 1 24 ARG HA 1 26 LEU H 3.645 . 5.305 4.124 3.667 4.294 . 0 0 "[ . 1 . 2]" 1
598 1 26 LEU H 1 26 LEU HA 2.702 . 3.615 2.789 2.726 2.917 . 0 0 "[ . 1 . 2]" 1
599 1 25 TRP HA 1 26 LEU H 2.937 . 4.015 3.396 3.079 3.490 . 0 0 "[ . 1 . 2]" 1
600 1 22 PRO HG3 1 25 TRP HE1 4.928 . 7.964 5.358 4.032 5.971 . 0 0 "[ . 1 . 2]" 1
601 1 22 PRO HG2 1 25 TRP HE1 3.911 . 5.823 4.199 3.839 4.900 . 0 0 "[ . 1 . 2]" 1
602 1 24 ARG HG3 1 25 TRP HE1 3.894 . 5.989 4.793 2.574 6.349 0.360 4 0 "[ . 1 . 2]" 1
603 1 22 PRO QB 1 25 TRP HE1 4.697 . 7.455 4.856 4.275 6.044 . 0 0 "[ . 1 . 2]" 1
604 1 22 PRO HD3 1 25 TRP HE1 4.766 . 7.605 6.307 5.852 7.211 . 0 0 "[ . 1 . 2]" 1
605 1 24 ARG QD 1 25 TRP HE1 3.679 . 5.571 3.894 2.577 5.608 0.037 1 0 "[ . 1 . 2]" 1
606 1 25 TRP HA 1 25 TRP HE1 3.969 . 5.938 4.724 4.542 4.852 . 0 0 "[ . 1 . 2]" 1
607 1 25 TRP H 1 25 TRP HE1 4.842 . 7.773 5.218 4.918 5.715 . 0 0 "[ . 1 . 2]" 1
608 1 17 THR MG 1 35 ASP H 4.635 . 7.321 4.393 3.870 5.619 . 0 0 "[ . 1 . 2]" 1
609 1 35 ASP H 1 37 ALA MB 4.526 . 7.086 3.606 3.294 4.317 . 0 0 "[ . 1 . 2]" 1
610 1 35 ASP H 1 35 ASP HB3 2.735 . 3.670 3.498 2.805 3.752 0.082 15 0 "[ . 1 . 2]" 1
611 1 35 ASP H 1 35 ASP HB2 3.014 . 4.149 2.637 2.314 3.720 . 0 0 "[ . 1 . 2]" 1
612 1 33 CYS HA 1 35 ASP H 4.390 . 6.799 4.496 4.017 4.980 . 0 0 "[ . 1 . 2]" 1
613 1 10 SER H 1 11 SER H 4.697 . 7.455 3.233 2.512 4.064 . 0 0 "[ . 1 . 2]" 1
614 1 11 SER H 1 12 PHE H 4.477 . 6.983 4.492 4.356 4.592 . 0 0 "[ . 1 . 2]" 1
615 1 11 SER H 1 11 SER HA 2.776 . 3.739 2.922 2.866 2.948 . 0 0 "[ . 1 . 2]" 1
616 1 11 SER H 1 26 LEU MD2 4.129 . 6.260 5.948 5.497 6.378 0.118 10 0 "[ . 1 . 2]" 1
617 1 11 SER H 1 23 GLU QG 4.842 . 7.773 6.035 5.122 7.133 . 0 0 "[ . 1 . 2]" 1
618 1 10 SER HA 1 11 SER H 2.620 . 3.478 2.494 2.181 2.935 . 0 0 "[ . 1 . 2]" 1
619 1 32 ASP H 1 39 GLU H 4.928 . 7.964 5.169 4.935 5.430 . 0 0 "[ . 1 . 2]" 1
620 1 31 LYS HA 1 32 ASP H 2.010 . 2.515 2.253 2.153 2.324 . 0 0 "[ . 1 . 2]" 1
621 1 32 ASP H 1 36 GLY HA2 3.623 . 5.264 4.070 3.758 4.446 . 0 0 "[ . 1 . 2]" 1
622 1 32 ASP H 1 32 ASP HB2 2.416 . 3.345 2.696 2.345 3.272 . 0 0 "[ . 1 . 2]" 1
623 1 32 ASP H 1 32 ASP HB3 2.946 . 4.031 3.623 3.495 3.719 . 0 0 "[ . 1 . 2]" 1
624 1 31 LYS HB2 1 32 ASP H 3.493 . 5.018 4.619 4.558 4.652 . 0 0 "[ . 1 . 2]" 1
625 1 32 ASP H 1 39 GLU HG3 2.946 . 4.231 4.086 3.589 4.556 0.325 12 0 "[ . 1 . 2]" 1
626 1 32 ASP H 1 39 GLU HG2 3.158 . 4.405 3.940 3.599 4.306 . 0 0 "[ . 1 . 2]" 1
627 1 38 ASP H 1 39 GLU H 2.247 . 2.878 2.670 2.612 2.722 . 0 0 "[ . 1 . 2]" 1
628 1 38 ASP H 1 40 SER H 3.283 . 4.630 4.189 4.107 4.288 . 0 0 "[ . 1 . 2]" 1
629 1 40 SER H 1 41 ILE H 5.026 . 8.183 4.400 4.298 4.459 . 0 0 "[ . 1 . 2]" 1
630 1 39 GLU H 1 40 SER H 2.088 . 2.633 2.622 2.535 2.666 0.033 16 0 "[ . 1 . 2]" 1
631 1 39 GLU H 1 39 GLU HB3 2.568 . 3.392 3.646 3.610 3.681 0.289 20 0 "[ . 1 . 2]" 1
632 1 39 GLU H 1 39 GLU HG2 2.538 . 3.343 2.510 1.994 2.763 . 0 0 "[ . 1 . 2]" 1
633 1 39 GLU H 1 39 GLU HG3 2.660 . 3.544 3.216 2.911 3.563 0.019 3 0 "[ . 1 . 2]" 1
634 1 39 GLU H 1 39 GLU HB2 2.321 . 2.995 2.563 2.449 2.756 . 0 0 "[ . 1 . 2]" 1
635 1 39 GLU HB2 1 40 SER H 2.946 . 4.031 3.830 3.737 3.935 . 0 0 "[ . 1 . 2]" 1
636 1 39 GLU HB3 1 40 SER H 3.477 . 4.988 4.447 4.368 4.512 . 0 0 "[ . 1 . 2]" 1
637 1 38 ASP HA 1 40 SER H 3.097 . 4.496 3.554 3.474 3.670 . 0 0 "[ . 1 . 2]" 1
638 1 40 SER H 1 40 SER HB3 2.704 . 3.618 3.385 3.182 3.562 . 0 0 "[ . 1 . 2]" 1
639 1 23 GLU QG 1 24 ARG H 3.930 . 5.860 4.435 4.275 4.588 . 0 0 "[ . 1 . 2]" 1
640 1 24 ARG H 1 24 ARG QB 3.209 . 4.496 2.310 2.113 2.698 . 0 0 "[ . 1 . 2]" 1
641 1 22 PRO QB 1 24 ARG H 3.769 . 5.544 2.669 2.383 2.921 . 0 0 "[ . 1 . 2]" 1
642 1 23 GLU HA 1 24 ARG H 4.314 . 6.640 3.523 3.483 3.552 . 0 0 "[ . 1 . 2]" 1
643 1 24 ARG QB 1 25 TRP H 3.431 . 4.903 3.130 2.757 3.628 . 0 0 "[ . 1 . 2]" 1
644 1 24 ARG HA 1 25 TRP H 4.032 . 6.064 3.467 3.441 3.487 . 0 0 "[ . 1 . 2]" 1
645 1 23 GLU QG 1 25 TRP H 4.526 . 7.086 5.457 5.297 5.673 . 0 0 "[ . 1 . 2]" 1
646 1 25 TRP H 1 25 TRP HD1 4.390 . 6.799 2.912 2.493 3.409 . 0 0 "[ . 1 . 2]" 1
647 1 32 ASP H 1 33 CYS H 2.070 . 2.606 2.337 2.045 2.582 . 0 0 "[ . 1 . 2]" 1
648 1 33 CYS H 1 38 ASP H 2.944 . 4.027 3.688 3.394 3.946 . 0 0 "[ . 1 . 2]" 1
649 1 33 CYS H 1 33 CYS HA 2.463 . 3.221 2.863 2.820 2.927 . 0 0 "[ . 1 . 2]" 1
650 1 31 LYS HA 1 33 CYS H 2.576 . 3.406 3.405 3.251 3.500 0.094 18 0 "[ . 1 . 2]" 1
651 1 32 ASP HB2 1 33 CYS H 2.511 . 3.299 2.896 2.806 3.231 . 0 0 "[ . 1 . 2]" 1
652 1 33 CYS H 1 36 GLY HA3 3.592 . 5.205 4.930 4.418 5.289 0.084 3 0 "[ . 1 . 2]" 1
653 1 43 ALA MB 1 45 CYS H 2.631 . 3.496 3.345 3.023 3.669 0.173 20 0 "[ . 1 . 2]" 1
654 1 44 GLY HA2 1 45 CYS H 2.504 . 3.288 3.038 2.807 3.393 0.105 18 0 "[ . 1 . 2]" 1
655 1 44 GLY HA3 1 45 CYS H 2.641 . 3.513 3.447 3.169 3.551 0.038 11 0 "[ . 1 . 2]" 1
656 1 41 ILE HA 1 45 CYS H 2.282 . 2.933 2.606 2.194 2.937 0.004 5 0 "[ . 1 . 2]" 1
657 1 45 CYS H 1 46 LEU H 3.613 . 5.244 3.339 2.240 4.629 . 0 0 "[ . 1 . 2]" 1
658 1 43 ALA MB 1 44 GLY H 2.672 . 3.565 3.143 2.916 3.565 . 0 0 "[ . 1 . 2]" 1
659 1 44 GLY H 1 44 GLY HA2 2.038 . 2.557 2.387 2.296 2.438 . 0 0 "[ . 1 . 2]" 1
660 1 44 GLY H 1 45 CYS H 1.981 . 2.471 2.231 2.008 2.608 0.137 14 0 "[ . 1 . 2]" 1
661 1 38 ASP HA 1 43 ALA H 3.138 . 4.369 4.138 3.782 4.288 . 0 0 "[ . 1 . 2]" 1
662 1 43 ALA H 1 43 ALA HA 2.299 . 2.960 2.905 2.883 2.932 . 0 0 "[ . 1 . 2]" 1
663 1 43 ALA H 1 44 GLY H 2.121 . 2.683 2.378 2.247 2.628 . 0 0 "[ . 1 . 2]" 1
664 1 42 ALA H 1 43 ALA H 3.090 . 4.284 2.768 2.736 2.812 . 0 0 "[ . 1 . 2]" 1
665 1 30 ASP H 1 39 GLU HG3 3.536 . 5.099 4.946 4.043 5.542 0.443 8 0 "[ . 1 . 2]" 1
666 1 30 ASP H 1 30 ASP HB2 2.159 . 2.742 2.513 2.245 2.869 0.127 3 0 "[ . 1 . 2]" 1
667 1 30 ASP H 1 39 GLU HG2 3.843 . 5.689 4.818 3.889 5.119 . 0 0 "[ . 1 . 2]" 1
668 1 29 GLY HA2 1 30 ASP H 2.551 . 3.364 3.337 2.919 3.489 0.125 12 0 "[ . 1 . 2]" 1
669 1 29 GLY HA3 1 30 ASP H 2.546 . 3.356 3.152 2.961 3.509 0.153 3 0 "[ . 1 . 2]" 1
670 1 30 ASP H 1 30 ASP HA 2.504 . 3.288 2.926 2.882 2.943 . 0 0 "[ . 1 . 2]" 1
671 1 29 GLY H 1 30 ASP H 2.265 . 2.906 2.334 1.943 2.805 . 0 0 "[ . 1 . 2]" 1
672 1 35 ASP H 1 36 GLY H 2.375 . 3.080 2.542 2.167 2.777 . 0 0 "[ . 1 . 2]" 1
673 1 36 GLY H 1 38 ASP H 3.728 . 5.466 4.658 4.498 4.898 . 0 0 "[ . 1 . 2]" 1
674 1 33 CYS HA 1 36 GLY H 4.010 . 6.020 4.526 4.108 4.862 . 0 0 "[ . 1 . 2]" 1
675 1 36 GLY H 1 36 GLY HA3 2.156 . 2.737 2.808 2.764 2.847 0.110 17 0 "[ . 1 . 2]" 1
676 1 36 GLY H 1 36 GLY HA2 2.027 . 2.541 2.295 2.290 2.299 . 0 0 "[ . 1 . 2]" 1
677 1 31 LYS QE 1 36 GLY H 2.536 . 3.540 2.607 2.089 3.577 0.037 10 0 "[ . 1 . 2]" 1
678 1 35 ASP HB3 1 36 GLY H 3.812 . 5.629 4.328 3.962 4.631 . 0 0 "[ . 1 . 2]" 1
679 1 31 LYS HB3 1 36 GLY H 2.845 . 3.857 3.803 3.532 4.014 0.157 6 0 "[ . 1 . 2]" 1
680 1 31 LYS HG2 1 36 GLY H 3.083 . 4.271 3.718 3.412 4.079 . 0 0 "[ . 1 . 2]" 1
681 1 26 LEU MD1 1 27 CYS H 2.855 . 3.874 3.026 2.764 3.261 . 0 0 "[ . 1 . 2]" 1
682 1 26 LEU HB2 1 27 CYS H 2.646 . 4.321 4.469 4.413 4.561 0.240 13 0 "[ . 1 . 2]" 1
683 1 27 CYS H 1 39 GLU HB3 4.215 . 6.435 5.107 4.653 5.541 . 0 0 "[ . 1 . 2]" 1
684 1 27 CYS H 1 38 ASP HB2 3.252 . 4.574 2.427 1.965 2.832 . 0 0 "[ . 1 . 2]" 1
685 1 27 CYS H 1 39 GLU H 4.314 . 6.640 4.235 3.915 4.427 . 0 0 "[ . 1 . 2]" 1
686 1 26 LEU H 1 27 CYS H 3.656 . 5.327 4.468 4.347 4.531 . 0 0 "[ . 1 . 2]" 1
687 1 27 CYS H 1 28 ASP H 2.460 . 3.217 3.102 2.871 3.288 0.071 12 0 "[ . 1 . 2]" 1
688 1 41 ILE H 1 41 ILE MD 4.314 . 6.640 2.564 1.893 3.949 0.095 3 0 "[ . 1 . 2]" 1
689 1 23 GLU H 1 26 LEU MD2 3.783 . 5.572 3.199 3.014 3.351 . 0 0 "[ . 1 . 2]" 1
690 1 23 GLU H 1 23 GLU QG 2.832 . 3.834 3.515 3.179 3.836 0.002 14 0 "[ . 1 . 2]" 1
691 1 22 PRO HA 1 23 GLU H 2.283 . 2.935 2.243 2.217 2.305 . 0 0 "[ . 1 . 2]" 1
692 1 11 SER HA 1 23 GLU H 2.556 . 3.373 3.129 2.675 3.484 0.111 14 0 "[ . 1 . 2]" 1
693 1 12 PHE H 1 23 GLU H 4.842 . 7.773 4.567 4.068 5.077 . 0 0 "[ . 1 . 2]" 1
694 1 13 SER H 1 14 CYS H 4.526 . 7.086 4.355 4.214 4.562 . 0 0 "[ . 1 . 2]" 1
695 1 12 PHE HD2 1 13 SER H 3.812 . 5.629 4.447 4.286 4.683 . 0 0 "[ . 1 . 2]" 1
696 1 13 SER H 1 20 CYS HA 4.842 . 7.773 4.753 4.509 5.010 . 0 0 "[ . 1 . 2]" 1
697 1 13 SER H 1 21 VAL MG1 4.246 . 6.500 4.537 4.039 4.972 . 0 0 "[ . 1 . 2]" 1
698 1 28 ASP H 1 39 GLU HG3 4.055 . 6.110 5.245 4.638 5.804 . 0 0 "[ . 1 . 2]" 1
699 1 28 ASP H 1 39 GLU HG2 4.766 . 7.605 4.105 3.450 5.587 . 0 0 "[ . 1 . 2]" 1
700 1 28 ASP H 1 28 ASP HB3 2.627 . 3.490 3.077 2.877 3.769 0.279 9 0 "[ . 1 . 2]" 1
701 1 28 ASP H 1 29 GLY HA2 3.179 . 4.442 4.552 4.396 4.618 0.176 13 0 "[ . 1 . 2]" 1
702 1 25 TRP HB2 1 28 ASP H 4.526 . 7.086 6.353 6.118 7.032 . 0 0 "[ . 1 . 2]" 1
703 1 28 ASP H 1 29 GLY HA3 3.536 . 5.099 4.796 4.666 4.862 . 0 0 "[ . 1 . 2]" 1
704 1 27 CYS HA 1 28 ASP H 2.251 . 2.884 2.540 2.389 2.661 . 0 0 "[ . 1 . 2]" 1
705 1 25 TRP HA 1 28 ASP H 4.279 . 6.568 4.486 4.250 5.057 . 0 0 "[ . 1 . 2]" 1
706 1 28 ASP H 1 30 ASP H 2.801 . 3.782 3.351 3.117 3.578 . 0 0 "[ . 1 . 2]" 1
707 1 17 THR H 1 17 THR MG 2.764 . 3.719 2.627 1.970 3.949 0.230 6 0 "[ . 1 . 2]" 1
708 1 17 THR H 1 19 VAL MG1 4.432 . 6.888 4.419 3.827 4.730 . 0 0 "[ . 1 . 2]" 1
709 1 16 GLY HA3 1 17 THR H 3.130 . 4.355 3.297 2.772 3.540 . 0 0 "[ . 1 . 2]" 1
710 1 37 ALA H 1 37 ALA HA 2.232 . 2.854 2.774 2.729 2.810 . 0 0 "[ . 1 . 2]" 1
711 1 33 CYS HA 1 37 ALA H 4.079 . 6.158 4.754 4.571 5.124 . 0 0 "[ . 1 . 2]" 1
712 1 37 ALA H 1 39 GLU H 3.582 . 5.186 4.074 4.008 4.129 . 0 0 "[ . 1 . 2]" 1
713 1 35 ASP H 1 37 ALA H 3.183 . 4.449 3.018 2.845 3.547 . 0 0 "[ . 1 . 2]" 1
714 1 36 GLY H 1 37 ALA H 2.392 . 3.107 2.687 2.579 2.818 . 0 0 "[ . 1 . 2]" 1
715 1 37 ALA H 1 38 ASP H 2.520 . 3.314 2.794 2.665 2.936 . 0 0 "[ . 1 . 2]" 1
716 1 37 ALA MB 1 39 GLU H 3.049 . 4.211 3.800 3.728 3.915 . 0 0 "[ . 1 . 2]" 1
717 1 19 VAL MG2 1 33 CYS H 3.757 . 5.521 4.135 3.852 4.679 . 0 0 "[ . 1 . 2]" 1
718 1 19 VAL MG1 1 33 CYS H 3.511 . 5.052 4.416 3.956 5.160 0.108 13 0 "[ . 1 . 2]" 1
719 1 31 LYS HA 1 33 CYS H 2.569 . 3.394 3.065 2.976 3.115 . 0 0 "[ . 1 . 2]" 1
720 1 42 ALA HA 1 45 CYS H 3.757 . 5.521 4.671 4.363 4.971 . 0 0 "[ . 1 . 2]" 1
721 1 33 CYS HA 1 37 ALA H 3.367 . 4.784 4.140 4.024 4.423 . 0 0 "[ . 1 . 2]" 1
722 1 14 CYS HB2 1 17 THR HB 3.732 . 5.473 4.093 1.997 4.642 . 0 0 "[ . 1 . 2]" 1
723 1 6 THR HB 1 11 SER HA 4.370 . 7.757 7.873 7.175 8.208 0.451 3 0 "[ . 1 . 2]" 1
724 1 37 ALA MB 1 40 SER HB3 3.883 . 5.768 3.828 3.686 3.999 . 0 0 "[ . 1 . 2]" 1
725 1 39 GLU HB2 1 40 SER HB3 4.038 . 6.076 2.918 2.686 3.101 . 0 0 "[ . 1 . 2]" 1
726 1 15 PRO HG3 1 40 SER HB2 4.348 . 6.711 5.482 5.120 5.766 . 0 0 "[ . 1 . 2]" 1
727 1 40 SER HB2 1 43 ALA MB 3.677 . 5.567 4.824 4.565 5.255 . 0 0 "[ . 1 . 2]" 1
728 1 40 SER HB2 1 41 ILE MD 4.064 . 6.128 5.077 4.421 5.827 . 0 0 "[ . 1 . 2]" 1
729 1 11 SER QB 1 21 VAL QG 3.794 . 5.593 4.265 3.788 4.844 . 0 0 "[ . 1 . 2]" 1
730 1 7 CYS HB2 1 11 SER QB 2.552 . 3.366 2.633 1.834 3.486 0.120 12 0 "[ . 1 . 2]" 1
731 1 8 GLY QA 1 11 SER QB 3.500 . 5.031 3.977 3.119 4.727 . 0 0 "[ . 1 . 2]" 1
732 1 6 THR H 1 11 SER QB 4.370 . 6.757 5.814 5.110 6.309 . 0 0 "[ . 1 . 2]" 1
733 1 9 PRO QG 1 11 SER QB 3.966 . 5.932 4.238 3.440 4.838 . 0 0 "[ . 1 . 2]" 1
734 1 41 ILE HA 1 41 ILE MD 2.240 . 2.867 2.152 1.862 2.417 . 0 0 "[ . 1 . 2]" 1
735 1 21 VAL QG 1 23 GLU HA 3.231 . 4.536 4.093 4.008 4.154 . 0 0 "[ . 1 . 2]" 1
736 1 12 PHE QB 1 23 GLU HA 3.303 . 4.666 4.313 3.985 4.550 . 0 0 "[ . 1 . 2]" 1
737 1 22 PRO HA 1 23 GLU HA 2.937 . 4.015 4.028 4.000 4.038 0.023 6 0 "[ . 1 . 2]" 1
738 1 13 SER QB 1 21 VAL MG2 4.307 . 6.625 6.240 6.125 6.385 . 0 0 "[ . 1 . 2]" 1
739 1 13 SER QB 1 17 THR MG 4.491 . 7.012 5.634 4.796 6.174 . 0 0 "[ . 1 . 2]" 1
740 1 12 PHE HD2 1 13 SER QB 4.440 . 6.904 5.409 5.298 5.628 . 0 0 "[ . 1 . 2]" 1
741 1 8 GLY H 1 11 SER HA 3.559 . 5.142 3.087 2.658 3.463 . 0 0 "[ . 1 . 2]" 1
742 1 5 LYS HA 1 5 LYS QG 2.754 . 3.702 2.646 2.018 3.411 . 0 0 "[ . 1 . 2]" 1
743 1 33 CYS QB 1 37 ALA HA 3.690 . 5.392 3.923 3.828 4.167 . 0 0 "[ . 1 . 2]" 1
744 1 12 PHE HE2 1 37 ALA HA 2.954 . 4.044 3.595 3.423 3.714 . 0 0 "[ . 1 . 2]" 1
745 1 37 ALA HA 1 43 ALA MB 4.149 . 6.301 4.546 4.282 5.251 . 0 0 "[ . 1 . 2]" 1
746 1 46 LEU HA 1 46 LEU QB 2.335 . 3.017 2.187 2.126 2.242 . 0 0 "[ . 1 . 2]" 1
747 1 27 CYS HA 1 47 TYR QE 4.983 . 8.087 5.893 4.400 7.557 . 0 0 "[ . 1 . 2]" 1
748 1 38 ASP HA 1 39 GLU HB2 3.491 . 5.014 4.637 4.233 4.825 . 0 0 "[ . 1 . 2]" 1
749 1 37 ALA MB 1 42 ALA HA 3.913 . 5.827 4.178 3.966 4.328 . 0 0 "[ . 1 . 2]" 1
750 1 11 SER QB 1 20 CYS HA 4.077 . 6.155 3.670 3.287 4.010 . 0 0 "[ . 1 . 2]" 1
751 1 15 PRO HD3 1 42 ALA MB 3.519 . 5.067 3.083 2.525 3.523 . 0 0 "[ . 1 . 2]" 1
752 1 15 PRO HD3 1 15 PRO HG2 2.211 . 2.822 2.434 2.238 2.605 . 0 0 "[ . 1 . 2]" 1
753 1 14 CYS HB2 1 15 PRO HD3 3.348 . 4.749 3.961 3.786 4.095 . 0 0 "[ . 1 . 2]" 1
754 1 12 PHE HE2 1 15 PRO HD3 2.693 . 3.600 3.278 3.031 3.529 . 0 0 "[ . 1 . 2]" 1
755 1 31 LYS HB3 1 36 GLY HA3 2.510 . 3.597 3.297 3.072 3.561 . 0 0 "[ . 1 . 2]" 1
756 1 31 LYS QD 1 36 GLY HA3 2.391 . 3.106 2.488 2.302 2.847 . 0 0 "[ . 1 . 2]" 1
757 1 31 LYS QD 1 36 GLY HA2 2.444 . 3.191 3.161 2.626 3.300 0.109 10 0 "[ . 1 . 2]" 1
758 1 31 LYS HB3 1 36 GLY HA2 2.591 . 3.430 2.934 2.776 3.252 . 0 0 "[ . 1 . 2]" 1
759 1 28 ASP HA 1 29 GLY HA3 4.064 . 6.128 4.003 3.929 4.089 . 0 0 "[ . 1 . 2]" 1
760 1 29 GLY HA2 1 30 ASP HB2 3.966 . 5.932 4.619 4.330 4.989 . 0 0 "[ . 1 . 2]" 1
761 1 28 ASP HA 1 29 GLY HA2 4.134 . 6.270 4.168 4.082 4.230 . 0 0 "[ . 1 . 2]" 1
762 1 4 GLY QA 1 5 LYS HG3 4.197 . 6.399 4.482 3.240 5.653 . 0 0 "[ . 1 . 2]" 1
763 1 3 GLU QB 1 4 GLY QA 3.786 . 5.578 3.967 3.379 4.374 . 0 0 "[ . 1 . 2]" 1
764 1 41 ILE MG 1 44 GLY HA2 3.434 . 4.908 3.203 2.140 3.748 . 0 0 "[ . 1 . 2]" 1
765 1 41 ILE MG 1 44 GLY HA3 4.051 . 6.102 4.395 3.415 4.886 . 0 0 "[ . 1 . 2]" 1
766 1 8 GLY HA2 1 9 PRO QG 2.935 . 4.012 4.218 3.743 4.418 0.406 5 0 "[ . 1 . 2]" 1
767 1 5 LYS QG 1 8 GLY HA3 4.250 . 6.507 4.303 2.495 5.750 . 0 0 "[ . 1 . 2]" 1
768 1 12 PHE HB2 1 21 VAL MG1 2.841 . 3.850 3.089 2.669 3.346 . 0 0 "[ . 1 . 2]" 1
769 1 45 CYS QB 1 46 LEU QB 4.149 . 6.301 4.066 3.284 5.212 . 0 0 "[ . 1 . 2]" 1
770 1 29 GLY HA3 1 30 ASP HB2 4.197 . 6.399 4.150 3.840 4.396 . 0 0 "[ . 1 . 2]" 1
771 1 5 LYS QE 1 5 LYS HG2 2.400 . 3.120 2.191 1.821 2.624 . 0 0 "[ . 1 . 2]" 1
772 1 21 VAL QG 1 38 ASP HB2 2.633 . 3.499 2.529 2.167 2.798 . 0 0 "[ . 1 . 2]" 1
773 1 26 LEU HB3 1 38 ASP HB2 3.418 . 4.878 4.209 3.907 4.464 . 0 0 "[ . 1 . 2]" 1
774 1 37 ALA MB 1 38 ASP HB3 3.473 . 4.980 4.162 3.959 4.313 . 0 0 "[ . 1 . 2]" 1
775 1 12 PHE HE2 1 38 ASP HB2 3.447 . 4.932 4.317 4.126 4.435 . 0 0 "[ . 1 . 2]" 1
776 1 33 CYS H 1 38 ASP HB3 4.165 . 6.333 4.073 3.662 4.506 . 0 0 "[ . 1 . 2]" 1
777 1 26 LEU HB2 1 38 ASP HB3 4.250 . 6.507 5.620 5.425 5.745 . 0 0 "[ . 1 . 2]" 1
778 1 21 VAL QG 1 26 LEU HB2 2.802 . 3.983 3.995 3.925 4.117 0.134 12 0 "[ . 1 . 2]" 1
779 1 12 PHE QB 1 26 LEU HB2 3.989 . 5.978 4.868 4.536 5.138 . 0 0 "[ . 1 . 2]" 1
780 1 24 ARG HA 1 26 LEU HB3 4.327 . 6.667 5.703 5.416 5.829 . 0 0 "[ . 1 . 2]" 1
781 1 6 THR HA 1 7 CYS HB2 4.134 . 6.270 5.273 2.872 5.846 . 0 0 "[ . 1 . 2]" 1
782 1 6 THR HB 1 7 CYS HB3 4.105 . 6.211 4.720 3.619 5.407 . 0 0 "[ . 1 . 2]" 1
783 1 41 ILE HB 1 42 ALA HA 3.762 . 5.531 4.439 4.235 4.816 . 0 0 "[ . 1 . 2]" 1
784 1 41 ILE HB 1 43 ALA H 4.051 . 6.102 4.739 4.582 4.852 . 0 0 "[ . 1 . 2]" 1
785 1 17 THR MG 1 33 CYS QB 3.603 . 5.226 3.590 3.319 4.006 . 0 0 "[ . 1 . 2]" 1
786 1 21 VAL QG 1 33 CYS QB 3.739 . 5.487 3.934 3.465 4.440 . 0 0 "[ . 1 . 2]" 1
787 1 32 ASP HB2 1 33 CYS QB 3.615 . 5.248 3.392 3.096 3.632 . 0 0 "[ . 1 . 2]" 1
788 1 30 ASP H 1 39 GLU HG2 2.799 . 3.778 2.499 1.993 2.752 . 0 0 "[ . 1 . 2]" 1
789 1 28 ASP H 1 39 GLU HG2 3.913 . 5.827 3.712 3.287 4.976 . 0 0 "[ . 1 . 2]" 1
790 1 28 ASP H 1 39 GLU HG3 3.778 . 5.562 4.595 4.215 4.940 . 0 0 "[ . 1 . 2]" 1
791 1 23 GLU QB 1 23 GLU QG 2.062 . 2.593 2.046 2.015 2.084 . 0 0 "[ . 1 . 2]" 1
792 1 23 GLU H 1 23 GLU QG 2.898 . 3.948 3.377 3.122 3.579 . 0 0 "[ . 1 . 2]" 1
793 1 14 CYS HB3 1 15 PRO HB3 2.713 . 5.263 4.485 3.917 5.683 0.420 12 0 "[ . 1 . 2]" 1
794 1 41 ILE HG12 1 45 CYS QB 3.597 . 5.215 4.097 3.784 4.534 . 0 0 "[ . 1 . 2]" 1
795 1 41 ILE MD 1 45 CYS QB 4.134 . 6.270 3.510 2.330 4.364 . 0 0 "[ . 1 . 2]" 1
796 1 27 CYS H 1 45 CYS QB 4.250 . 6.507 4.197 3.846 4.789 . 0 0 "[ . 1 . 2]" 1
797 1 44 GLY H 1 45 CYS QB 3.903 . 5.531 3.461 2.443 4.091 . 0 0 "[ . 1 . 2]" 1
798 1 21 VAL HB 1 21 VAL QG 2.145 . 2.720 1.875 1.860 1.894 . 0 0 "[ . 1 . 2]" 1
799 1 21 VAL HB 1 22 PRO HD2 2.666 . 4.055 3.827 3.335 4.201 0.146 6 0 "[ . 1 . 2]" 1
800 1 41 ILE HG12 1 45 CYS QB 3.645 . 5.305 4.372 3.972 4.954 . 0 0 "[ . 1 . 2]" 1
801 1 19 VAL HB 1 19 VAL QG 2.010 . 2.515 1.868 1.859 1.888 . 0 0 "[ . 1 . 2]" 1
802 1 8 GLY H 1 22 PRO QB 3.264 . 4.596 2.817 2.218 3.018 . 0 0 "[ . 1 . 2]" 1
803 1 27 CYS QB 1 39 GLU HB3 3.786 . 5.578 4.010 3.554 4.590 . 0 0 "[ . 1 . 2]" 1
804 1 28 ASP H 1 39 GLU HB3 4.149 . 6.301 4.388 3.867 4.793 . 0 0 "[ . 1 . 2]" 1
805 1 23 GLU H 1 23 GLU HB3 2.400 . 3.120 2.741 2.582 2.998 . 0 0 "[ . 1 . 2]" 1
806 1 12 PHE QB 1 23 GLU HB2 3.989 . 5.978 5.750 5.137 6.024 0.046 13 0 "[ . 1 . 2]" 1
807 1 41 ILE MD 1 41 ILE HG12 2.088 . 2.633 1.984 1.867 2.088 . 0 0 "[ . 1 . 2]" 1
808 1 41 ILE MD 1 41 ILE HG13 2.006 . 2.509 1.985 1.930 2.026 . 0 0 "[ . 1 . 2]" 1
809 1 41 ILE HG12 1 48 ASN QB 4.440 . 7.004 6.326 4.522 7.664 0.660 14 1 "[ . 1 +. 2]" 1
810 1 41 ILE HG13 1 48 ASN QB 4.465 . 7.657 6.377 4.939 7.107 . 0 0 "[ . 1 . 2]" 1
811 1 8 GLY H 1 9 PRO QG 4.547 . 7.131 5.573 4.446 6.034 . 0 0 "[ . 1 . 2]" 1
812 1 21 VAL MG1 1 26 LEU HG 3.168 . 4.423 3.336 2.993 3.526 . 0 0 "[ . 1 . 2]" 1
813 1 12 PHE QB 1 26 LEU HG 3.934 . 5.868 3.032 2.610 3.398 . 0 0 "[ . 1 . 2]" 1
814 1 26 LEU HG 1 38 ASP QB 3.864 . 5.730 4.621 4.251 4.969 . 0 0 "[ . 1 . 2]" 1
815 1 5 LYS HB2 1 5 LYS HG3 2.981 . 4.092 2.244 2.137 2.364 . 0 0 "[ . 1 . 2]" 1
816 1 5 LYS QG 1 6 THR H 4.025 . 6.050 3.621 1.952 4.682 0.048 2 0 "[ . 1 . 2]" 1
817 1 26 LEU MD2 1 38 ASP QB 2.961 . 4.057 3.031 2.644 3.354 . 0 0 "[ . 1 . 2]" 1
818 1 21 VAL HB 1 26 LEU MD2 2.373 . 3.077 3.139 2.998 3.214 0.137 11 0 "[ . 1 . 2]" 1
819 1 21 VAL QG 1 26 LEU MD2 2.123 . 2.686 1.643 1.584 1.735 . 0 0 "[ . 1 . 2]" 1
820 1 46 LEU QB 1 46 LEU MD1 1.924 . 2.387 1.828 1.777 1.878 . 0 0 "[ . 1 . 2]" 1
821 1 21 VAL MG2 1 22 PRO HD2 2.256 . 2.892 1.721 1.657 1.838 . 0 0 "[ . 1 . 2]" 1
822 1 21 VAL MG2 1 32 ASP HB2 2.269 . 2.913 2.460 2.027 2.711 . 0 0 "[ . 1 . 2]" 1
823 1 12 PHE HD2 1 21 VAL MG2 2.626 . 3.488 3.717 3.531 3.913 0.425 3 0 "[ . 1 . 2]" 1
824 1 21 VAL MG2 1 26 LEU HB2 2.780 . 4.146 4.313 4.191 4.408 0.262 3 0 "[ . 1 . 2]" 1
825 1 21 VAL MG2 1 22 PRO HG2 2.860 . 3.882 3.595 2.975 3.994 0.112 1 0 "[ . 1 . 2]" 1
826 1 6 THR MG 1 25 TRP HE3 3.934 . 5.868 5.407 3.170 6.002 0.134 6 0 "[ . 1 . 2]" 1
827 1 6 THR H 1 6 THR MG 4.077 . 6.155 2.978 2.148 3.846 . 0 0 "[ . 1 . 2]" 1
828 1 21 VAL HB 1 26 LEU MD1 3.253 . 4.575 4.061 3.972 4.168 . 0 0 "[ . 1 . 2]" 1
829 1 12 PHE QB 1 26 LEU MD1 2.532 . 3.334 2.408 2.042 2.718 . 0 0 "[ . 1 . 2]" 1
830 1 12 PHE HA 1 26 LEU MD1 3.626 . 5.270 4.245 4.086 4.368 . 0 0 "[ . 1 . 2]" 1
831 1 14 CYS HB3 1 19 VAL MG2 2.662 . 3.548 3.608 1.935 4.274 0.726 6 1 "[ .+ 1 . 2]" 1
832 1 19 VAL MG2 1 20 CYS QB 2.772 . 4.033 3.897 3.568 4.041 0.008 5 0 "[ . 1 . 2]" 1
833 1 12 PHE HD2 1 19 VAL MG2 3.597 . 5.215 5.164 4.588 5.414 0.199 3 0 "[ . 1 . 2]" 1
834 1 14 CYS HB3 1 19 VAL MG1 2.706 . 3.621 2.585 1.778 3.011 0.013 12 0 "[ . 1 . 2]" 1
835 1 19 VAL QG 1 20 CYS QB 3.422 . 4.886 3.738 3.496 3.837 . 0 0 "[ . 1 . 2]" 1
836 1 21 VAL MG1 1 23 GLU HA 3.278 . 4.621 4.134 3.889 4.468 . 0 0 "[ . 1 . 2]" 1
837 1 21 VAL MG1 1 26 LEU HB3 3.447 . 4.932 4.173 3.934 4.425 . 0 0 "[ . 1 . 2]" 1
838 1 21 VAL MG1 1 23 GLU H 3.978 . 5.956 4.207 3.805 4.812 . 0 0 "[ . 1 . 2]" 1
839 1 17 THR MG 1 36 GLY H 4.547 . 7.131 4.593 4.142 5.312 . 0 0 "[ . 1 . 2]" 1
840 1 35 ASP HB3 1 37 ALA MB 3.190 . 4.462 3.847 3.220 4.067 . 0 0 "[ . 1 . 2]" 1
841 1 14 CYS HB2 1 37 ALA MB 2.486 . 3.259 2.525 2.240 2.936 . 0 0 "[ . 1 . 2]" 1
842 1 14 CYS H 1 37 ALA MB 3.592 . 5.204 4.039 3.914 4.236 . 0 0 "[ . 1 . 2]" 1
843 1 26 LEU HA 1 43 ALA MB 3.124 . 4.344 3.849 3.622 4.088 . 0 0 "[ . 1 . 2]" 1
844 1 12 PHE HB2 1 43 ALA MB 3.074 . 4.255 3.132 2.902 3.323 . 0 0 "[ . 1 . 2]" 1
845 1 38 ASP QB 1 43 ALA MB 2.945 . 4.029 3.187 2.977 3.402 . 0 0 "[ . 1 . 2]" 1
846 1 26 LEU HG 1 43 ALA MB 2.445 . 3.192 3.170 2.955 3.308 0.116 13 0 "[ . 1 . 2]" 1
847 1 15 PRO HG2 1 42 ALA MB 2.333 . 3.014 2.474 1.906 2.921 . 0 0 "[ . 1 . 2]" 1
848 1 14 CYS HB3 1 42 ALA MB 3.570 . 5.363 4.889 4.488 5.226 . 0 0 "[ . 1 . 2]" 1
849 1 38 ASP HA 1 42 ALA MB 3.348 . 4.749 4.666 4.236 4.870 0.121 8 0 "[ . 1 . 2]" 1
850 1 14 CYS HB2 1 34 ALA MB 3.133 . 4.710 3.688 3.048 4.391 . 0 0 "[ . 1 . 2]" 1
851 1 14 CYS HB3 1 34 ALA MB 3.120 . 4.737 3.623 2.945 4.331 . 0 0 "[ . 1 . 2]" 1
852 1 41 ILE MG 1 43 ALA H 3.180 . 4.444 3.764 3.624 3.915 . 0 0 "[ . 1 . 2]" 1
853 1 41 ILE MD 1 46 LEU HA 2.818 . 3.810 2.982 1.810 3.996 0.186 18 0 "[ . 1 . 2]" 1
854 1 41 ILE MD 1 43 ALA H 3.944 . 5.889 3.978 3.042 4.968 . 0 0 "[ . 1 . 2]" 1
855 1 5 LYS HG3 1 25 TRP HZ2 4.547 . 7.131 4.623 3.074 6.280 . 0 0 "[ . 1 . 2]" 1
856 1 46 LEU QD 1 47 TYR QE 4.392 . 6.803 5.243 3.831 6.675 . 0 0 "[ . 1 . 2]" 1
857 1 46 LEU QB 1 47 TYR QE 4.465 . 6.957 5.157 3.731 6.371 . 0 0 "[ . 1 . 2]" 1
858 1 45 CYS QB 1 47 TYR QE 3.529 . 5.085 3.494 2.410 4.040 . 0 0 "[ . 1 . 2]" 1
859 1 12 PHE HZ 1 15 PRO HD3 3.786 . 5.578 2.181 1.964 2.547 0.030 8 0 "[ . 1 . 2]" 1
860 1 12 PHE HB3 1 12 PHE HE2 4.197 . 6.399 3.647 3.422 3.935 . 0 0 "[ . 1 . 2]" 1
861 1 12 PHE HE2 1 15 PRO HG3 4.440 . 6.904 4.984 4.642 5.224 . 0 0 "[ . 1 . 2]" 1
862 1 12 PHE H 1 12 PHE HD2 3.811 . 5.626 3.784 3.232 4.138 . 0 0 "[ . 1 . 2]" 1
863 1 12 PHE HD2 1 26 LEU HG 4.250 . 6.507 4.028 3.873 4.257 . 0 0 "[ . 1 . 2]" 1
864 1 21 VAL MG1 1 38 ASP H 3.703 . 5.417 3.539 3.325 3.926 . 0 0 "[ . 1 . 2]" 1
865 1 38 ASP H 1 39 GLU HB2 4.032 . 6.064 4.510 4.328 4.742 . 0 0 "[ . 1 . 2]" 1
866 1 21 VAL HB 1 38 ASP H 4.578 . 7.198 4.259 3.763 4.492 . 0 0 "[ . 1 . 2]" 1
867 1 33 CYS QB 1 38 ASP H 2.648 . 3.524 2.068 1.924 2.489 . 0 0 "[ . 1 . 2]" 1
868 1 28 ASP HB3 1 29 GLY H 3.431 . 4.903 3.983 3.746 4.345 . 0 0 "[ . 1 . 2]" 1
869 1 26 LEU H 1 26 LEU HB3 2.174 . 3.165 3.264 3.241 3.285 0.120 19 0 "[ . 1 . 2]" 1
870 1 23 GLU HA 1 26 LEU H 2.712 . 3.631 2.973 2.839 3.405 . 0 0 "[ . 1 . 2]" 1
871 1 5 LYS QG 1 25 TRP HE1 3.174 . 4.434 4.262 3.950 4.658 0.224 12 0 "[ . 1 . 2]" 1
872 1 6 THR HA 1 25 TRP HE1 4.578 . 7.198 6.781 6.124 7.267 0.069 16 0 "[ . 1 . 2]" 1
873 1 31 LYS QE 1 35 ASP H 3.134 . 4.362 2.612 2.310 3.602 . 0 0 "[ . 1 . 2]" 1
874 1 9 PRO QB 1 11 SER H 4.526 . 7.086 4.889 4.550 5.309 . 0 0 "[ . 1 . 2]" 1
875 1 7 CYS HB3 1 11 SER H 5.026 . 8.383 4.954 4.263 5.711 . 0 0 "[ . 1 . 2]" 1
876 1 30 ASP HB2 1 32 ASP H 4.351 . 6.717 5.115 4.244 5.666 . 0 0 "[ . 1 . 2]" 1
877 1 31 LYS HG3 1 32 ASP H 3.410 . 4.863 4.832 4.683 5.042 0.179 7 0 "[ . 1 . 2]" 1
878 1 21 VAL MG2 1 32 ASP H 2.949 . 4.036 3.804 3.593 4.003 . 0 0 "[ . 1 . 2]" 1
879 1 26 LEU HA 1 39 GLU H 3.876 . 5.754 4.284 3.995 4.536 . 0 0 "[ . 1 . 2]" 1
880 1 31 LYS HA 1 39 GLU H 3.138 . 4.369 4.312 4.179 4.503 0.134 12 0 "[ . 1 . 2]" 1
881 1 36 GLY HA3 1 39 GLU H 2.964 . 4.062 3.472 3.391 3.555 . 0 0 "[ . 1 . 2]" 1
882 1 36 GLY HA2 1 39 GLU H 2.797 . 3.775 3.073 3.015 3.120 . 0 0 "[ . 1 . 2]" 1
883 1 31 LYS QE 1 39 GLU H 3.545 . 5.116 3.833 3.615 4.284 . 0 0 "[ . 1 . 2]" 1
884 1 31 LYS HG2 1 39 GLU H 3.067 . 4.243 3.778 3.630 3.990 . 0 0 "[ . 1 . 2]" 1
885 1 37 ALA MB 1 40 SER H 3.228 . 4.530 4.257 4.123 4.352 . 0 0 "[ . 1 . 2]" 1
886 1 27 CYS QB 1 40 SER H 3.949 . 5.898 3.659 3.326 4.221 . 0 0 "[ . 1 . 2]" 1
887 1 39 GLU HA 1 40 SER H 2.537 . 3.342 2.695 2.668 2.718 . 0 0 "[ . 1 . 2]" 1
888 1 24 ARG H 1 24 ARG HG3 3.656 . 5.327 3.663 2.579 4.134 . 0 0 "[ . 1 . 2]" 1
889 1 24 ARG HG3 1 25 TRP H 4.314 . 6.640 3.404 1.994 4.034 . 0 0 "[ . 1 . 2]" 1
890 1 21 VAL MG2 1 25 TRP H 3.613 . 5.244 2.653 2.410 2.931 . 0 0 "[ . 1 . 2]" 1
891 1 31 LYS HB3 1 33 CYS H 3.247 . 4.565 3.961 3.535 4.233 . 0 0 "[ . 1 . 2]" 1
892 1 21 VAL MG2 1 33 CYS H 3.020 . 4.160 3.999 3.799 4.219 0.059 10 0 "[ . 1 . 2]" 1
893 1 31 LYS HB2 1 33 CYS H 3.728 . 5.466 4.696 4.246 5.036 . 0 0 "[ . 1 . 2]" 1
894 1 21 VAL HB 1 33 CYS H 4.351 . 6.717 4.275 3.900 4.615 . 0 0 "[ . 1 . 2]" 1
895 1 41 ILE MD 1 45 CYS H 4.055 . 6.110 3.568 2.994 3.896 . 0 0 "[ . 1 . 2]" 1
896 1 41 ILE MD 1 45 CYS H 3.876 . 5.754 3.823 2.708 5.112 . 0 0 "[ . 1 . 2]" 1
897 1 41 ILE HG12 1 45 CYS H 3.509 . 5.049 3.995 3.302 4.732 . 0 0 "[ . 1 . 2]" 1
898 1 41 ILE HG12 1 44 GLY H 3.196 . 4.473 4.288 4.222 4.348 . 0 0 "[ . 1 . 2]" 1
899 1 37 ALA MB 1 44 GLY H 4.635 . 7.321 4.938 4.823 5.181 . 0 0 "[ . 1 . 2]" 1
900 1 43 ALA HA 1 44 GLY H 2.149 . 2.726 2.753 2.604 2.792 0.066 10 0 "[ . 1 . 2]" 1
901 1 37 ALA MB 1 43 ALA H 4.390 . 6.799 4.142 3.849 4.382 . 0 0 "[ . 1 . 2]" 1
902 1 30 ASP H 1 31 LYS HG3 4.477 . 6.983 5.605 4.863 6.133 . 0 0 "[ . 1 . 2]" 1
903 1 21 VAL MG2 1 27 CYS H 3.431 . 4.903 3.808 3.605 3.969 . 0 0 "[ . 1 . 2]" 1
904 1 26 LEU HB3 1 27 CYS H 2.886 . 3.927 3.502 3.381 3.741 . 0 0 "[ . 1 . 2]" 1
905 1 27 CYS H 1 39 GLU HG2 4.104 . 6.209 3.393 2.842 4.298 . 0 0 "[ . 1 . 2]" 1
906 1 26 LEU HA 1 27 CYS H 1.798 . 2.202 1.966 1.959 1.973 . 0 0 "[ . 1 . 2]" 1
907 1 12 PHE HE2 1 27 CYS H 4.842 . 7.773 4.833 4.611 5.119 . 0 0 "[ . 1 . 2]" 1
908 1 41 ILE H 1 41 ILE HG12 4.766 . 7.605 3.066 2.141 3.636 . 0 0 "[ . 1 . 2]" 1
909 1 26 LEU HB2 1 28 ASP H 4.314 . 6.640 5.458 5.318 5.677 . 0 0 "[ . 1 . 2]" 1
910 1 46 LEU H 1 46 LEU QB 2.621 . 3.479 2.403 1.891 2.681 . 0 0 "[ . 1 . 2]" 1
911 1 46 LEU H 1 46 LEU QD 4.156 . 6.316 3.032 2.206 3.465 . 0 0 "[ . 1 . 2]" 1
912 1 15 PRO HA 1 17 THR H 3.138 . 4.369 2.945 2.758 3.322 . 0 0 "[ . 1 . 2]" 1
913 1 15 PRO HA 1 17 THR H 3.741 . 5.491 3.198 2.978 3.438 . 0 0 "[ . 1 . 2]" 1
914 1 17 THR MG 1 37 ALA H 3.911 . 5.823 4.500 4.377 4.742 . 0 0 "[ . 1 . 2]" 1
915 1 37 ALA H 1 39 GLU HB2 3.930 . 5.860 4.726 4.411 4.965 . 0 0 "[ . 1 . 2]" 1
916 1 35 ASP HB3 1 37 ALA H 3.894 . 5.789 4.151 3.335 4.700 . 0 0 "[ . 1 . 2]" 1
917 1 12 PHE HE2 1 37 ALA H 4.635 . 7.321 4.645 4.496 4.825 . 0 0 "[ . 1 . 2]" 1
918 1 15 PRO HD3 1 37 ALA H 4.351 . 6.717 4.920 4.704 5.100 . 0 0 "[ . 1 . 2]" 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 6
_Distance_constraint_stats_list.Viol_count 120
_Distance_constraint_stats_list.Viol_total 2079.524
_Distance_constraint_stats_list.Viol_max 2.444
_Distance_constraint_stats_list.Viol_rms 0.8465
_Distance_constraint_stats_list.Viol_average_all_restraints 0.8665
_Distance_constraint_stats_list.Viol_average_violations_only 0.8665
_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 25 TRP 5.304 0.281 8 0 "[ . 1 . 2]"
1 28 ASP 38.209 2.256 13 18 "[** ***-*** *+*******]"
1 30 ASP 5.303 0.280 18 0 "[ . 1 . 2]"
1 32 ASP 36.376 2.444 1 17 "[+*****-* ** *******]"
1 38 ASP 11.966 2.221 3 6 "[ + .* * 1* .- *2]"
1 39 GLU 6.819 1.386 6 1 "[ .+ 1 . 2]"
2 1 CA 103.976 2.444 1 20 [+**************-****]
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 25 TRP O 2 1 CA CA 1.800 . 2.500 2.765 2.743 2.781 0.281 8 0 "[ . 1 . 2]" 2
2 1 28 ASP OD2 2 1 CA CA 1.800 . 2.500 4.410 2.736 4.756 2.256 13 18 "[** ***-*** *+*******]" 2
3 1 30 ASP O 2 1 CA CA 1.800 . 2.500 2.765 2.724 2.780 0.280 18 0 "[ . 1 . 2]" 2
4 1 32 ASP OD1 2 1 CA CA 1.800 . 2.500 4.319 2.789 4.944 2.444 1 17 "[+*****-* ** *******]" 2
5 1 38 ASP OD1 2 1 CA CA 1.800 . 2.500 3.098 2.758 4.721 2.221 3 6 "[ + .* * 1* .- *2]" 2
6 1 39 GLU OE2 2 1 CA CA 1.800 . 2.500 2.841 2.769 3.886 1.386 6 1 "[ .+ 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 47
_Distance_constraint_stats_list.Viol_total 77.322
_Distance_constraint_stats_list.Viol_max 0.196
_Distance_constraint_stats_list.Viol_rms 0.0493
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0322
_Distance_constraint_stats_list.Viol_average_violations_only 0.0823
_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 22 PRO 1.496 0.163 13 0 "[ . 1 . 2]"
1 23 GLU 1.850 0.196 13 0 "[ . 1 . 2]"
1 25 TRP 1.496 0.163 13 0 "[ . 1 . 2]"
1 26 LEU 1.850 0.196 13 0 "[ . 1 . 2]"
1 36 GLY 0.520 0.119 12 0 "[ . 1 . 2]"
1 39 GLU 0.520 0.119 12 0 "[ . 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 36 GLY O 1 39 GLU H 1.700 . 2.200 2.019 1.767 2.246 0.046 17 0 "[ . 1 . 2]" 3
2 1 36 GLY O 1 39 GLU N 2.700 2.700 3.200 2.812 2.581 3.024 0.119 12 0 "[ . 1 . 2]" 3
3 1 23 GLU O 1 26 LEU H 1.700 . 2.200 2.293 2.200 2.396 0.196 13 0 "[ . 1 . 2]" 3
4 1 23 GLU O 1 26 LEU N 2.700 2.700 3.200 2.999 2.895 3.174 . 0 0 "[ . 1 . 2]" 3
5 1 22 PRO O 1 25 TRP H 1.700 . 2.200 1.813 1.719 1.898 . 0 0 "[ . 1 . 2]" 3
6 1 22 PRO O 1 25 TRP N 2.700 2.700 3.200 2.625 2.537 2.684 0.163 13 0 "[ . 1 . 2]" 3
stop_
save_
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