NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394368 |
1r7d   |
5978 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1r7d
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 306
_Distance_constraint_stats_list.Viol_count 791
_Distance_constraint_stats_list.Viol_total 6941.382
_Distance_constraint_stats_list.Viol_max 0.490
_Distance_constraint_stats_list.Viol_rms 0.0483
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0087
_Distance_constraint_stats_list.Viol_average_violations_only 0.1721
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 2 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 3 SER 2.234 0.459 20 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 4 TRP 4.942 0.459 20 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 5 LEU 3.213 0.258 48 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 6 ARG 1.830 0.293 31 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 7 ASP 2.138 0.360 42 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 8 ILE 2.979 0.258 48 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 9 TRP 0.231 0.098 33 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 10 ASP 3.056 0.337 27 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 11 TRP 9.701 0.316 23 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 12 ILE 0.090 0.029 16 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 13 CYS 3.514 0.263 26 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 14 GLU 44.591 0.485 16 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 15 VAL 26.563 0.485 16 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 16 LEU 1.430 0.263 26 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 17 SER 0.544 0.157 51 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 18 ASP 9.816 0.319 37 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 19 PHE 12.081 0.313 13 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 20 LYS 8.015 0.313 13 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 21 THR 22.001 0.404 12 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 22 TRP 20.025 0.490 15 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 23 LEU 20.121 0.490 15 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 24 LYS 12.493 0.404 12 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 25 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 26 LYS 2.301 0.203 48 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 27 LEU 5.250 0.365 8 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 28 MET 4.445 0.365 8 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 29 PRO 13.795 0.482 33 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 30 GLN 13.074 0.482 33 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
1 31 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 SER HA 1 2 GLY H 5.000 . 5.500 2.846 2.209 3.609 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
2 1 2 GLY H 1 3 SER H 5.000 . 5.500 3.814 2.285 4.674 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
3 1 3 SER H 1 3 SER HA 2.800 . 3.080 2.898 2.348 3.005 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
4 1 3 SER H 1 3 SER HB2 3.900 . 4.290 3.076 2.051 3.947 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
5 1 3 SER H 1 3 SER HB3 2.800 . 3.080 2.879 2.385 3.399 0.319 39 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
6 1 3 SER HA 1 4 TRP H 2.800 . 3.080 2.513 2.206 3.539 0.459 20 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
7 1 3 SER HA 1 6 ARG H 5.000 . 5.500 4.734 3.272 5.693 0.193 27 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
8 1 4 TRP H 1 4 TRP HA 2.800 . 3.080 2.958 2.835 3.005 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
9 1 4 TRP H 1 4 TRP HB2 2.800 . 3.080 2.257 1.952 2.760 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
10 1 4 TRP H 1 4 TRP HB3 2.800 . 3.080 2.997 2.516 3.418 0.338 31 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
11 1 4 TRP H 1 4 TRP HD1 5.000 . 5.500 4.256 3.273 4.980 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
12 1 4 TRP H 1 5 LEU H 3.900 . 4.290 2.640 2.047 4.458 0.168 31 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
13 1 4 TRP HA 1 4 TRP HB3 2.800 . 3.080 2.936 2.741 3.035 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
14 1 4 TRP HA 1 4 TRP HE3 5.000 . 5.500 4.136 2.709 5.179 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
15 1 4 TRP HA 1 5 LEU H 5.000 . 5.500 3.371 2.606 3.601 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
16 1 4 TRP HA 1 7 ASP H 5.000 . 5.500 3.598 2.966 4.754 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
17 1 4 TRP HA 1 7 ASP HB2 5.000 . 5.500 3.614 2.192 5.539 0.039 44 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
18 1 4 TRP HA 1 7 ASP HB3 3.900 . 4.290 3.370 2.316 4.433 0.143 21 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
19 1 4 TRP HB2 1 4 TRP HD1 2.800 . 3.080 2.759 2.528 3.194 0.114 15 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
20 1 4 TRP HB2 1 4 TRP HE3 3.900 . 4.290 4.035 3.579 4.252 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
21 1 4 TRP HB2 1 5 LEU H 3.900 . 4.290 3.679 2.869 4.523 0.233 11 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
22 1 4 TRP HB3 1 4 TRP HD1 3.900 . 4.290 3.807 3.579 3.886 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
23 1 4 TRP HB3 1 4 TRP HE3 2.800 . 3.080 2.621 2.466 3.034 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
24 1 4 TRP HB3 1 5 LEU H 5.000 . 5.500 3.071 1.980 4.316 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
25 1 4 TRP HE3 1 8 ILE MD 2.800 . 4.080 2.427 1.826 3.359 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
26 1 4 TRP HE3 1 8 ILE HG12 5.000 . 5.500 4.280 1.883 5.685 0.185 1 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
27 1 5 LEU H 1 5 LEU HA 2.800 . 3.080 2.847 2.349 3.005 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
28 1 5 LEU H 1 5 LEU HB3 3.900 . 4.290 3.168 2.395 4.095 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
29 1 5 LEU HA 1 5 LEU HB3 2.800 . 3.080 2.840 2.462 3.039 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
30 1 5 LEU HA 1 6 ARG H 3.900 . 4.290 3.570 3.375 3.613 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
31 1 5 LEU HA 1 8 ILE H 3.900 . 4.290 3.542 3.058 4.161 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
32 1 5 LEU HA 1 8 ILE HB 2.800 . 3.080 2.908 2.016 3.338 0.258 48 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
33 1 5 LEU HA 1 9 TRP H 5.000 . 5.500 4.159 3.306 5.078 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
34 1 5 LEU HB2 1 6 ARG H 5.000 . 5.500 3.183 2.136 4.223 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
35 1 5 LEU HB3 1 6 ARG H 3.900 . 4.290 2.892 2.055 4.221 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
36 1 6 ARG H 1 6 ARG HA 2.800 . 3.080 2.868 2.818 2.981 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
37 1 6 ARG H 1 6 ARG HB2 2.800 . 3.080 2.185 1.950 2.694 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
38 1 6 ARG H 1 6 ARG HB3 2.800 . 3.080 2.797 2.203 3.373 0.293 31 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
39 1 6 ARG H 1 6 ARG QG 3.900 . 5.290 3.838 2.938 4.079 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
40 1 6 ARG H 1 7 ASP H 2.800 . 3.080 2.684 2.227 2.935 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
41 1 6 ARG HA 1 6 ARG HB2 2.800 . 3.080 2.652 2.364 2.948 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
42 1 6 ARG HA 1 7 ASP H 3.900 . 4.290 3.562 3.489 3.595 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
43 1 6 ARG HA 1 9 TRP H 3.900 . 4.290 3.576 3.225 4.327 0.037 30 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
44 1 6 ARG HA 1 9 TRP QB 2.800 . 4.080 2.702 2.168 3.385 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
45 1 6 ARG HB2 1 7 ASP H 5.000 . 5.500 3.578 2.829 3.994 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
46 1 6 ARG HB3 1 7 ASP H 2.800 . 3.080 2.675 2.327 3.133 0.053 29 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
47 1 7 ASP H 1 7 ASP HA 2.800 . 3.080 2.877 2.833 2.983 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
48 1 7 ASP H 1 7 ASP HB2 3.900 . 4.290 2.424 1.942 3.551 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
49 1 7 ASP H 1 7 ASP HB3 2.800 . 3.080 2.578 2.195 3.440 0.360 42 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
50 1 7 ASP HA 1 10 ASP HB2 5.000 . 5.500 3.972 2.691 5.534 0.034 27 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
51 1 7 ASP HA 1 10 ASP HB3 3.900 . 4.290 3.616 2.725 4.627 0.337 27 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
52 1 8 ILE H 1 8 ILE HA 2.800 . 3.080 2.900 2.830 2.987 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
53 1 8 ILE H 1 8 ILE HB 2.800 . 3.080 2.297 2.017 2.461 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
54 1 8 ILE H 1 9 TRP H 3.900 . 4.290 2.604 2.124 2.831 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
55 1 8 ILE HA 1 9 TRP H 5.000 . 5.500 3.567 3.493 3.600 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
56 1 8 ILE HA 1 11 TRP H 3.900 . 4.290 3.468 3.220 3.806 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
57 1 8 ILE HA 1 11 TRP HB2 3.900 . 4.290 3.529 2.857 4.147 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
58 1 8 ILE HA 1 11 TRP HB3 2.800 . 3.080 2.704 2.043 3.219 0.139 31 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
59 1 8 ILE HA 1 11 TRP HE3 5.000 . 5.500 4.071 2.615 4.744 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
60 1 8 ILE HA 1 12 ILE H 5.000 . 6.500 4.130 3.598 4.399 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
61 1 8 ILE HB 1 9 TRP H 3.900 . 4.290 2.756 2.350 3.894 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
62 1 8 ILE MG 1 9 TRP H 5.000 . 6.500 3.172 1.970 3.775 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
63 1 8 ILE MG 1 11 TRP HE3 5.000 . 6.500 3.348 1.939 4.769 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
64 1 8 ILE MG 1 12 ILE HB 3.900 . 5.290 4.224 3.831 4.379 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
65 1 9 TRP H 1 9 TRP QB 2.800 . 4.080 2.132 1.946 2.321 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
66 1 9 TRP H 1 10 ASP H 2.800 . 3.080 2.826 2.593 2.980 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
67 1 9 TRP HA 1 9 TRP HE3 2.800 . 3.080 2.093 1.702 2.654 0.098 33 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
68 1 9 TRP HA 1 10 ASP H 3.900 . 4.290 3.583 3.551 3.606 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
69 1 9 TRP HA 1 12 ILE H 3.900 . 4.290 3.489 3.171 3.824 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
70 1 9 TRP HA 1 12 ILE HB 2.800 . 3.080 2.597 2.089 3.106 0.026 9 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
71 1 9 TRP QB 1 9 TRP HD1 2.800 . 4.080 2.487 2.479 2.520 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
72 1 9 TRP QB 1 9 TRP HE3 2.800 . 4.080 3.048 2.782 3.309 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
73 1 9 TRP QB 1 10 ASP H 2.800 . 4.080 2.447 2.220 2.749 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
74 1 9 TRP HE3 1 12 ILE MD 2.800 . 4.080 2.339 1.946 3.554 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
75 1 9 TRP HE3 1 12 ILE MG 3.900 . 5.290 3.532 2.594 4.423 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
76 1 10 ASP H 1 10 ASP HA 2.800 . 3.080 2.864 2.845 2.904 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
77 1 10 ASP H 1 10 ASP HB2 3.900 . 4.290 2.364 1.965 3.565 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
78 1 10 ASP H 1 10 ASP HB3 2.800 . 3.080 2.574 2.276 3.170 0.090 9 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
79 1 10 ASP H 1 11 TRP H 3.900 . 4.290 2.728 2.559 2.818 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
80 1 10 ASP HA 1 10 ASP HB2 2.800 . 3.080 2.541 2.403 2.856 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
81 1 10 ASP HA 1 11 TRP H 5.000 . 5.500 3.577 3.546 3.593 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
82 1 10 ASP HA 1 13 CYS H 3.900 . 4.290 3.527 3.359 3.702 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
83 1 10 ASP HA 1 13 CYS HB2 3.900 . 4.290 3.352 2.958 3.813 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
84 1 10 ASP HA 1 13 CYS HB3 2.800 . 3.080 3.109 2.896 3.227 0.147 42 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
85 1 10 ASP HB2 1 11 TRP H 5.000 . 5.500 3.715 3.266 3.931 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
86 1 10 ASP HB3 1 11 TRP H 3.900 . 4.290 2.530 2.330 3.974 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
87 1 11 TRP H 1 11 TRP HA 2.800 . 3.080 2.873 2.837 2.912 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
88 1 11 TRP H 1 11 TRP HB2 2.800 . 3.080 2.492 2.349 2.650 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
89 1 11 TRP H 1 11 TRP HB3 2.800 . 3.080 2.397 2.258 2.542 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
90 1 11 TRP H 1 12 ILE H 3.900 . 4.290 2.688 2.509 2.809 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
91 1 11 TRP H 1 13 CYS H 5.000 . 5.500 4.133 4.023 4.277 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
92 1 11 TRP HA 1 11 TRP HB2 2.800 . 3.080 2.464 2.406 2.526 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
93 1 11 TRP HA 1 11 TRP HD1 3.900 . 4.290 2.957 2.615 3.190 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
94 1 11 TRP HA 1 11 TRP HE3 5.000 . 5.500 4.679 4.437 4.920 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
95 1 11 TRP HA 1 12 ILE H 3.900 . 4.290 3.575 3.564 3.591 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
96 1 11 TRP HA 1 14 GLU H 2.800 . 3.080 3.266 3.137 3.396 0.316 23 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
97 1 11 TRP HA 1 14 GLU HB2 3.900 . 4.290 2.443 2.109 2.802 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
98 1 11 TRP HA 1 14 GLU HB3 5.000 . 5.500 3.619 2.940 4.313 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
99 1 11 TRP HA 1 15 VAL H 5.000 . 5.500 4.181 3.886 4.505 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
100 1 11 TRP HB2 1 11 TRP HD1 2.800 . 3.080 2.707 2.626 2.825 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
101 1 11 TRP HB2 1 11 TRP HE3 3.900 . 4.290 4.092 3.981 4.167 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
102 1 11 TRP HB2 1 12 ILE H 3.900 . 4.290 3.886 3.804 3.993 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
103 1 11 TRP HB3 1 11 TRP HD1 3.900 . 4.290 3.836 3.792 3.872 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
104 1 11 TRP HB3 1 11 TRP HE3 3.900 . 4.290 2.562 2.485 2.654 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
105 1 11 TRP HB3 1 12 ILE H 5.000 . 5.500 2.562 2.470 2.648 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
106 1 11 TRP HD1 1 15 VAL MG2 3.900 . 5.290 4.117 3.530 4.448 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
107 1 11 TRP HE1 1 15 VAL MG2 3.900 . 5.290 3.395 2.760 3.742 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
108 1 11 TRP HE3 1 12 ILE MD 3.900 . 5.290 3.748 3.302 4.314 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
109 1 11 TRP HE3 1 12 ILE HG12 5.000 . 5.500 3.232 2.899 3.850 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
110 1 11 TRP HE3 1 12 ILE MG 5.000 . 6.500 4.523 4.116 5.139 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
111 1 11 TRP HE3 1 15 VAL MG2 5.000 . 6.500 3.608 3.205 4.460 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
112 1 11 TRP HZ2 1 15 VAL MG2 3.900 . 5.290 2.973 2.678 3.162 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
113 1 12 ILE H 1 12 ILE HA 2.800 . 3.080 2.859 2.840 2.874 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
114 1 12 ILE H 1 12 ILE HB 2.800 . 3.080 2.267 2.108 2.349 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
115 1 12 ILE H 1 12 ILE MD 5.000 . 6.500 3.227 3.025 3.627 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
116 1 12 ILE H 1 12 ILE MG 3.900 . 5.290 3.688 3.605 3.711 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
117 1 12 ILE H 1 13 CYS H 2.800 . 3.080 2.697 2.650 2.757 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
118 1 12 ILE HA 1 12 ILE HB 2.800 . 3.080 3.032 3.003 3.040 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
119 1 12 ILE HA 1 13 CYS H 3.900 . 4.290 3.559 3.545 3.573 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
120 1 12 ILE HA 1 15 VAL H 3.900 . 4.290 3.581 3.336 3.754 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
121 1 12 ILE HA 1 15 VAL HB 2.800 . 3.080 2.868 2.268 3.109 0.029 16 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
122 1 12 ILE HA 1 15 VAL MG1 3.900 . 5.290 4.152 3.612 4.424 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
123 1 12 ILE HA 1 15 VAL MG2 2.800 . 4.080 3.060 2.754 3.344 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
124 1 12 ILE HA 1 16 LEU H 5.000 . 5.500 4.269 3.647 4.594 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
125 1 12 ILE HB 1 13 CYS H 2.800 . 3.080 2.691 2.550 2.825 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
126 1 12 ILE MG 1 13 CYS H 5.000 . 5.500 3.269 2.941 3.403 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
127 1 13 CYS H 1 13 CYS HA 2.800 . 3.080 2.893 2.865 2.915 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
128 1 13 CYS H 1 13 CYS HB2 3.900 . 4.290 2.338 2.184 2.480 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
129 1 13 CYS H 1 13 CYS HB3 2.800 . 3.080 2.560 2.389 2.740 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
130 1 13 CYS H 1 13 CYS HG 5.000 . 5.500 4.634 4.401 4.757 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
131 1 13 CYS H 1 14 GLU H 3.900 . 4.290 2.597 2.513 2.677 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
132 1 13 CYS H 1 15 VAL H 5.000 . 5.500 4.168 4.022 4.357 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
133 1 13 CYS HA 1 13 CYS HB2 2.800 . 3.080 2.552 2.465 2.638 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
134 1 13 CYS HA 1 13 CYS HB3 2.800 . 3.080 3.033 3.011 3.044 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
135 1 13 CYS HA 1 14 GLU H 3.900 . 4.290 3.569 3.550 3.592 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
136 1 13 CYS HA 1 16 LEU H 3.900 . 4.290 3.415 3.140 3.837 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
137 1 13 CYS HA 1 16 LEU HB2 3.900 . 4.290 2.858 2.055 3.817 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
138 1 13 CYS HA 1 16 LEU HB3 2.800 . 3.080 2.937 2.206 3.343 0.263 26 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
139 1 13 CYS HA 1 17 SER H 5.000 . 5.500 4.411 3.676 5.432 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
140 1 13 CYS HB2 1 14 GLU H 3.900 . 4.290 3.775 3.608 3.926 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
141 1 13 CYS HB3 1 14 GLU H 3.900 . 4.290 2.597 2.487 2.729 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
142 1 14 GLU H 1 14 GLU HA 2.800 . 3.080 2.873 2.849 2.907 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
143 1 14 GLU H 1 14 GLU HB2 3.900 . 4.290 1.983 1.938 2.248 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
144 1 14 GLU H 1 14 GLU HB3 2.800 . 3.080 3.234 2.631 3.446 0.366 42 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
145 1 14 GLU H 1 15 VAL H 2.800 . 3.080 2.654 2.553 2.768 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
146 1 14 GLU H 1 15 VAL MG2 5.000 . 6.500 4.146 3.876 4.295 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
147 1 14 GLU HA 1 15 VAL H 2.800 . 3.080 3.549 3.526 3.565 0.485 16 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
148 1 14 GLU HA 1 16 LEU H 5.000 . 5.500 4.340 4.046 4.771 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
149 1 14 GLU HB2 1 15 VAL H 2.800 . 3.080 3.002 2.556 3.543 0.463 31 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
150 1 14 GLU HB3 1 15 VAL H 2.800 . 3.080 2.909 2.259 3.163 0.083 25 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
151 1 15 VAL H 1 15 VAL HA 2.800 . 3.080 2.893 2.853 2.956 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
152 1 15 VAL H 1 15 VAL HB 2.800 . 3.080 2.378 2.270 2.479 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
153 1 15 VAL H 1 15 VAL MG1 3.900 . 5.290 3.718 3.693 3.749 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
154 1 15 VAL H 1 15 VAL MG2 2.800 . 4.080 2.245 2.022 2.411 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
155 1 15 VAL H 1 16 LEU H 3.900 . 4.290 2.591 2.322 2.758 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
156 1 15 VAL H 1 17 SER H 5.000 . 5.500 4.356 4.166 4.805 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
157 1 15 VAL HA 1 15 VAL HB 2.800 . 3.080 3.041 3.035 3.045 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
158 1 15 VAL HA 1 16 LEU H 3.900 . 4.290 3.549 3.476 3.593 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
159 1 15 VAL HA 1 18 ASP H 3.900 . 4.290 3.417 3.036 3.899 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
160 1 15 VAL HA 1 18 ASP HB2 3.900 . 4.290 3.594 2.530 4.182 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
161 1 15 VAL HA 1 18 ASP HB3 2.800 . 3.080 2.570 1.990 3.117 0.037 49 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
162 1 15 VAL HA 1 19 PHE H 5.000 . 5.500 3.918 3.505 4.359 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
163 1 15 VAL HB 1 16 LEU H 2.800 . 3.080 2.721 2.411 3.107 0.027 26 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
164 1 15 VAL MG1 1 16 LEU H 3.900 . 5.290 3.554 3.078 3.913 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
165 1 15 VAL MG2 1 16 LEU H 5.000 . 6.500 3.910 3.796 4.042 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
166 1 16 LEU H 1 16 LEU HA 2.800 . 3.080 2.855 2.789 2.919 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
167 1 16 LEU H 1 16 LEU HB2 3.900 . 4.290 2.256 1.960 2.467 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
168 1 16 LEU H 1 16 LEU HB3 2.800 . 3.080 2.658 2.401 3.142 0.062 3 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
169 1 16 LEU H 1 17 SER H 2.800 . 3.080 2.767 2.551 2.979 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
170 1 16 LEU H 1 18 ASP H 5.000 . 5.500 4.162 3.936 4.424 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
171 1 16 LEU HA 1 16 LEU HB2 2.800 . 3.080 2.579 2.439 2.820 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
172 1 16 LEU HA 1 16 LEU HB3 2.800 . 3.080 3.020 2.912 3.042 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
173 1 16 LEU HA 1 17 SER H 3.900 . 4.290 3.583 3.552 3.600 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
174 1 16 LEU HA 1 19 PHE H 3.900 . 4.290 3.533 3.263 4.038 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
175 1 16 LEU HA 1 19 PHE HB2 2.800 . 3.080 2.530 1.973 3.177 0.097 20 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
176 1 16 LEU HA 1 19 PHE HB3 3.900 . 4.290 3.553 2.847 4.309 0.019 36 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
177 1 16 LEU HA 1 20 LYS H 5.000 . 5.500 4.647 3.641 5.424 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
178 1 16 LEU HB2 1 17 SER H 3.900 . 4.290 3.650 3.218 3.937 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
179 1 16 LEU HB3 1 17 SER H 2.800 . 3.080 2.476 2.177 2.788 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
180 1 16 LEU QD 1 17 SER H 3.900 . 6.290 3.488 2.814 4.081 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
181 1 17 SER H 1 17 SER HA 2.800 . 3.080 2.882 2.847 2.965 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
182 1 17 SER H 1 17 SER HB2 3.900 . 4.290 2.665 1.977 3.549 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
183 1 17 SER H 1 17 SER HB3 3.900 . 4.290 2.861 2.252 3.541 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
184 1 17 SER H 1 18 ASP H 2.800 . 3.080 2.653 2.314 2.778 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
185 1 17 SER H 1 19 PHE H 5.000 . 5.500 4.067 3.834 4.323 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
186 1 17 SER HA 1 17 SER HB2 2.800 . 3.080 2.685 2.417 3.041 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
187 1 17 SER HA 1 17 SER HB3 2.800 . 3.080 2.719 2.381 3.043 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
188 1 17 SER HA 1 18 ASP H 3.900 . 4.290 3.571 3.551 3.591 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
189 1 17 SER HA 1 20 LYS H 3.900 . 4.290 3.805 3.473 4.136 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
190 1 17 SER HA 1 20 LYS HB2 5.000 . 5.500 3.723 2.658 4.651 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
191 1 17 SER HA 1 20 LYS HB3 3.900 . 4.290 3.893 3.160 4.447 0.157 51 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
192 1 17 SER HA 1 21 THR H 5.000 . 5.500 5.006 4.522 5.556 0.056 29 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
193 1 17 SER HB2 1 18 ASP H 5.000 . 5.500 3.357 2.406 3.936 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
194 1 17 SER HB3 1 18 ASP H 3.900 . 4.290 3.207 2.421 4.051 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
195 1 18 ASP H 1 18 ASP HA 2.800 . 3.080 2.890 2.846 2.927 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
196 1 18 ASP H 1 18 ASP HB2 3.900 . 4.290 2.547 2.136 2.810 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
197 1 18 ASP H 1 18 ASP HB3 2.800 . 3.080 2.375 2.125 2.781 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
198 1 18 ASP H 1 19 PHE H 2.800 . 3.080 2.621 2.473 2.745 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
199 1 18 ASP H 1 20 LYS H 5.000 . 5.500 4.298 4.050 4.549 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
200 1 18 ASP HA 1 19 PHE H 3.900 . 4.290 3.566 3.523 3.588 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
201 1 18 ASP HA 1 20 LYS H 5.000 . 5.500 4.202 3.895 4.403 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
202 1 18 ASP HA 1 21 THR H 2.800 . 3.080 3.261 2.970 3.399 0.319 37 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
203 1 18 ASP HA 1 21 THR HB 3.900 . 4.290 3.317 2.374 4.419 0.129 12 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
204 1 18 ASP HB2 1 19 PHE H 5.000 . 5.500 3.923 3.591 4.083 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
205 1 18 ASP HB3 1 19 PHE H 2.800 . 3.080 2.640 2.415 2.945 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
206 1 19 PHE H 1 19 PHE HA 2.800 . 3.080 2.814 2.776 2.856 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
207 1 19 PHE H 1 19 PHE HB2 3.900 . 4.290 1.971 1.949 2.018 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
208 1 19 PHE H 1 19 PHE HB3 2.800 . 3.080 3.162 3.009 3.300 0.220 45 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
209 1 19 PHE H 1 20 LYS H 2.800 . 3.080 2.844 2.696 3.013 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
210 1 19 PHE H 1 21 THR H 5.000 . 5.500 4.358 4.219 4.571 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
211 1 19 PHE HA 1 19 PHE QD 2.800 . 5.080 2.791 2.377 2.988 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
212 1 19 PHE HA 1 20 LYS H 5.000 . 5.500 3.565 3.531 3.587 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
213 1 19 PHE HA 1 22 TRP HB2 3.900 . 4.290 2.871 2.369 3.880 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
214 1 19 PHE HA 1 22 TRP HB3 5.000 . 5.500 2.697 2.166 3.452 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
215 1 19 PHE HA 1 22 TRP HE3 5.000 . 5.500 4.874 4.283 5.558 0.058 14 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
216 1 19 PHE HA 1 23 LEU H 5.000 . 5.500 3.837 3.251 4.244 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
217 1 19 PHE HB2 1 20 LYS H 2.800 . 3.080 3.225 3.098 3.393 0.313 13 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
218 1 19 PHE HB3 1 20 LYS H 3.900 . 4.290 2.749 2.416 3.121 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
219 1 19 PHE QD 1 23 LEU MD1 5.000 . 8.500 2.811 1.980 4.574 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
220 1 19 PHE QD 1 23 LEU MD2 5.000 . 8.500 3.799 2.549 5.105 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
221 1 19 PHE QE 1 23 LEU MD1 2.800 . 6.080 3.173 2.338 4.480 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
222 1 19 PHE QE 1 23 LEU MD2 3.900 . 7.290 4.032 2.546 5.068 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
223 1 20 LYS H 1 20 LYS HA 2.800 . 3.080 2.869 2.843 2.947 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
224 1 20 LYS H 1 20 LYS HB2 2.800 . 3.080 2.295 1.973 2.634 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
225 1 20 LYS H 1 20 LYS HB3 3.900 . 4.290 2.655 2.352 3.492 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
226 1 20 LYS H 1 21 THR H 2.800 . 3.080 2.728 2.409 2.823 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
227 1 20 LYS HA 1 20 LYS HB3 2.800 . 3.080 3.003 2.629 3.042 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
228 1 20 LYS HA 1 23 LEU H 3.900 . 4.290 4.017 3.733 4.345 0.055 7 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
229 1 20 LYS HA 1 23 LEU QB 2.800 . 4.080 3.237 2.901 3.661 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
230 1 20 LYS HB3 1 21 THR H 5.000 . 5.500 2.528 2.314 3.354 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
231 1 21 THR H 1 21 THR HA 2.800 . 3.080 2.921 2.877 2.972 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
232 1 21 THR H 1 22 TRP H 3.900 . 4.290 2.517 2.328 2.667 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
233 1 21 THR HA 1 21 THR HB 2.800 . 3.080 2.910 2.526 3.041 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
234 1 21 THR HA 1 22 TRP H 3.900 . 4.290 3.561 3.519 3.588 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
235 1 21 THR HA 1 24 LYS H 2.800 . 3.080 3.318 3.203 3.484 0.404 12 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
236 1 21 THR HA 1 24 LYS QB 2.800 . 4.080 2.384 2.032 3.230 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
237 1 21 THR MG 1 22 TRP H 5.000 . 6.500 3.715 2.169 4.183 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
238 1 22 TRP H 1 22 TRP HA 2.800 . 3.080 2.838 2.818 2.865 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
239 1 22 TRP H 1 22 TRP HB2 2.800 . 3.080 2.142 2.045 2.282 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
240 1 22 TRP H 1 22 TRP HB3 3.900 . 4.290 2.774 2.606 2.949 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
241 1 22 TRP H 1 23 LEU H 3.900 . 4.290 2.824 2.721 2.922 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
242 1 22 TRP HA 1 22 TRP HB2 2.800 . 3.080 2.627 2.540 2.713 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
243 1 22 TRP HA 1 22 TRP HD1 3.900 . 4.290 3.202 2.909 3.469 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
244 1 22 TRP HA 1 22 TRP HE3 5.000 . 5.500 4.168 3.742 4.517 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
245 1 22 TRP HA 1 23 LEU H 3.900 . 4.290 3.574 3.564 3.586 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
246 1 22 TRP HA 1 24 LYS H 5.000 . 5.500 4.517 4.178 4.695 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
247 1 22 TRP HA 1 25 ALA H 3.900 . 4.290 3.662 3.459 3.845 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
248 1 22 TRP HA 1 25 ALA MB 2.800 . 4.080 2.809 2.317 3.227 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
249 1 22 TRP HA 1 26 LYS H 5.000 . 5.500 4.365 3.734 4.825 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
250 1 22 TRP HB2 1 22 TRP HD1 2.800 . 3.080 2.632 2.574 2.717 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
251 1 22 TRP HB2 1 22 TRP HE3 3.900 . 4.290 4.160 4.084 4.211 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
252 1 22 TRP HB2 1 23 LEU H 2.800 . 3.080 3.460 3.338 3.570 0.490 15 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
253 1 22 TRP HB3 1 22 TRP HE3 3.900 . 4.290 2.655 2.545 2.770 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
254 1 22 TRP HB3 1 23 LEU H 3.900 . 4.290 2.292 2.153 2.573 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
255 1 22 TRP HE3 1 23 LEU HA 2.800 . 3.080 2.789 2.257 3.221 0.141 28 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
256 1 22 TRP HE3 1 23 LEU MD1 5.000 . 6.500 2.845 1.876 4.342 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
257 1 22 TRP HZ3 1 23 LEU MD1 5.000 . 6.500 4.049 2.432 5.425 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
258 1 22 TRP HZ3 1 23 LEU MD2 5.000 . 6.500 4.597 2.325 5.445 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
259 1 23 LEU H 1 23 LEU QB 2.800 . 4.080 2.030 1.941 2.258 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
260 1 23 LEU H 1 24 LYS H 3.900 . 4.290 2.691 2.578 2.785 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
261 1 23 LEU H 1 25 ALA H 5.000 . 5.500 4.186 4.014 4.415 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
262 1 23 LEU HA 1 24 LYS H 3.900 . 4.290 3.574 3.505 3.594 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
263 1 23 LEU HA 1 25 ALA H 5.000 . 5.500 4.456 3.845 4.846 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
264 1 23 LEU HA 1 26 LYS H 3.900 . 4.290 3.521 3.144 4.111 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
265 1 23 LEU HA 1 26 LYS QB 2.800 . 4.080 2.837 2.231 3.768 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
266 1 23 LEU HA 1 27 LEU H 5.000 . 5.500 4.325 2.409 5.509 0.009 38 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
267 1 23 LEU QB 1 24 LYS H 2.800 . 4.080 2.689 2.554 3.029 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
268 1 24 LYS H 1 24 LYS HA 2.800 . 3.080 2.888 2.853 2.982 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
269 1 24 LYS H 1 24 LYS QB 2.800 . 4.080 2.109 1.945 2.282 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
270 1 24 LYS H 1 25 ALA H 2.800 . 3.080 2.632 2.258 2.763 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
271 1 24 LYS HA 1 25 ALA H 3.900 . 4.290 3.563 3.467 3.581 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
272 1 24 LYS HA 1 26 LYS H 5.000 . 5.500 4.302 3.762 4.768 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
273 1 24 LYS HA 1 27 LEU H 3.900 . 4.290 3.678 3.038 4.537 0.247 6 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
274 1 24 LYS QB 1 25 ALA H 2.800 . 4.080 2.597 2.387 3.548 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
275 1 25 ALA H 1 25 ALA HA 2.800 . 3.080 2.892 2.834 2.988 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
276 1 25 ALA H 1 25 ALA MB 2.800 . 4.080 2.139 2.042 2.196 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
277 1 25 ALA HA 1 26 LYS H 3.900 . 4.290 3.542 3.435 3.594 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
278 1 25 ALA HA 1 27 LEU H 5.000 . 5.500 4.428 3.625 5.164 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
279 1 25 ALA HA 1 28 MET QB 3.900 . 5.290 3.922 2.020 4.794 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
280 1 25 ALA MB 1 26 LYS H 2.800 . 4.080 2.660 2.322 3.077 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
281 1 26 LYS H 1 26 LYS HA 2.800 . 3.080 2.912 2.821 2.995 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
282 1 26 LYS H 1 26 LYS QB 2.800 . 4.080 2.143 1.968 2.444 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
283 1 26 LYS H 1 26 LYS HG2 5.000 . 5.500 4.104 2.052 4.668 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
284 1 26 LYS H 1 26 LYS HG3 3.900 . 4.290 4.042 2.737 4.493 0.203 48 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
285 1 26 LYS HA 1 27 LEU H 3.900 . 4.290 3.530 2.952 3.604 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
286 1 26 LYS QB 1 27 LEU H 2.800 . 4.080 2.743 2.220 3.808 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
287 1 27 LEU H 1 27 LEU HA 2.800 . 3.080 2.950 2.819 3.007 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
288 1 27 LEU H 1 27 LEU HB2 3.900 . 4.290 2.501 1.956 3.866 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
289 1 27 LEU H 1 27 LEU HB3 2.800 . 3.080 2.887 2.534 3.234 0.154 9 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
290 1 27 LEU HA 1 27 LEU HB3 2.800 . 3.080 2.912 2.421 3.035 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
291 1 27 LEU HA 1 28 MET H 3.900 . 4.290 3.026 2.191 3.602 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
292 1 27 LEU HB2 1 28 MET H 3.900 . 4.290 3.887 3.064 4.655 0.365 8 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
293 1 27 LEU HB3 1 28 MET H 3.900 . 4.290 3.309 2.076 4.371 0.081 8 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
294 1 28 MET H 1 28 MET QB 2.800 . 4.080 2.482 1.963 3.071 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
295 1 28 MET HA 1 29 PRO HD2 5.000 . 5.500 2.690 2.054 4.190 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
296 1 28 MET HA 1 29 PRO HD3 5.000 . 5.500 2.898 2.114 4.107 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
297 1 28 MET HA 1 29 PRO QG 5.000 . 6.500 4.319 3.841 5.324 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
298 1 28 MET QB 1 29 PRO HD2 3.900 . 5.290 3.446 2.095 4.392 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
299 1 28 MET QB 1 29 PRO HD3 3.900 . 5.290 3.560 1.649 4.427 0.151 25 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
300 1 29 PRO HA 1 29 PRO HB3 2.800 . 3.080 2.307 2.302 2.313 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
301 1 29 PRO HB2 1 30 GLN H 2.800 . 3.080 2.196 1.898 2.499 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
302 1 29 PRO HB3 1 30 GLN H 2.800 . 3.080 3.336 3.213 3.562 0.482 33 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
303 1 30 GLN H 1 30 GLN HA 2.800 . 3.080 2.840 2.350 3.006 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
304 1 30 GLN H 1 30 GLN HB3 3.900 . 4.290 3.370 2.420 4.092 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
305 1 31 LEU H 1 31 LEU HA 2.800 . 3.080 2.861 2.346 3.005 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
306 1 31 LEU H 1 31 LEU QB 2.800 . 4.080 2.550 2.075 3.269 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 ]" 1
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