NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
400759 |
1v6r   |
6070 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1v6r
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 291
_Distance_constraint_stats_list.Viol_count 1473
_Distance_constraint_stats_list.Viol_total 6480.297
_Distance_constraint_stats_list.Viol_max 1.643
_Distance_constraint_stats_list.Viol_rms 0.1923
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0557
_Distance_constraint_stats_list.Viol_average_violations_only 0.2200
_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 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 SER 5.860 1.569 19 4 "[ * . -* . +2]"
1 3 CYS 4.632 0.455 19 0 "[ . 1 . 2]"
1 4 SER 4.011 0.089 20 0 "[ . 1 . 2]"
1 5 SER 28.242 1.124 18 20 [**************-**+**]
1 6 LEU 55.604 1.569 19 20 [********-*********+*]
1 7 MET 20.866 0.811 6 20 [*****+************-*]
1 8 ASP 4.800 0.101 7 0 "[ . 1 . 2]"
1 9 LYS 61.234 1.019 6 20 [*****+********-*****]
1 10 GLU 23.467 0.646 10 20 [*********+****-*****]
1 11 CYS 7.305 0.338 12 0 "[ . 1 . 2]"
1 12 VAL 77.460 1.042 1 20 [+*****************-*]
1 13 TYR 3.893 0.083 15 0 "[ . 1 . 2]"
1 14 PHE 2.192 0.077 19 0 "[ . 1 . 2]"
1 15 CYS 72.338 1.643 18 20 [*****************+*-]
1 16 HIS 16.432 0.796 18 20 [**-**************+**]
1 17 LEU 72.951 1.643 18 20 [*****-***********+**]
1 18 ASP 12.686 0.524 8 7 "[ *.**+ 1 * . * -]"
1 19 ILE 68.616 1.128 16 20 [***************+***-]
1 20 ILE 12.463 0.429 19 0 "[ . 1 . 2]"
1 21 TRP 36.201 1.128 16 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 1 CYS HA 1 2 SER H 2.400 2.100 2.700 2.304 2.196 2.596 . 0 0 "[ . 1 . 2]" 1
2 1 1 CYS HA 1 2 SER HA 4.200 3.500 4.900 4.504 4.365 4.753 . 0 0 "[ . 1 . 2]" 1
3 1 1 CYS HA 1 2 SER QB 4.300 3.100 5.500 4.328 3.814 4.886 . 0 0 "[ . 1 . 2]" 1
4 1 1 CYS QB 1 2 SER H 3.300 2.100 4.500 3.548 2.271 4.008 . 0 0 "[ . 1 . 2]" 1
5 1 1 CYS QB 1 2 SER QB 5.000 3.200 6.800 4.777 4.354 5.218 . 0 0 "[ . 1 . 2]" 1
6 1 2 SER H 1 2 SER HA 2.400 . 2.900 2.875 2.763 2.973 0.073 3 0 "[ . 1 . 2]" 1
7 1 2 SER H 1 2 SER QB 2.900 . 4.200 3.058 2.349 3.493 . 0 0 "[ . 1 . 2]" 1
8 1 2 SER H 1 3 CYS H 4.200 3.500 4.900 3.504 3.474 3.782 0.026 19 0 "[ . 1 . 2]" 1
9 1 2 SER H 1 6 LEU QD 5.200 3.900 6.500 4.624 4.286 4.964 . 0 0 "[ . 1 . 2]" 1
10 1 2 SER HA 1 3 CYS H 2.400 2.100 2.700 2.288 2.186 2.610 . 0 0 "[ . 1 . 2]" 1
11 1 2 SER HA 1 3 CYS HB2 4.800 3.800 5.800 5.051 4.890 5.158 . 0 0 "[ . 1 . 2]" 1
12 1 2 SER HA 1 3 CYS HB3 4.800 3.800 5.800 4.696 4.491 5.078 . 0 0 "[ . 1 . 2]" 1
13 1 2 SER HA 1 6 LEU QD 5.200 3.900 6.500 4.080 2.902 5.162 0.998 19 4 "[ * . -* . +2]" 1
14 1 2 SER QB 1 3 CYS H 3.300 2.100 4.500 3.793 3.637 4.019 . 0 0 "[ . 1 . 2]" 1
15 1 2 SER QB 1 3 CYS HB2 5.500 4.300 6.700 5.321 4.445 5.930 . 0 0 "[ . 1 . 2]" 1
16 1 2 SER QB 1 3 CYS HB3 5.500 4.300 6.700 5.580 5.078 5.897 . 0 0 "[ . 1 . 2]" 1
17 1 2 SER QB 1 6 LEU QD 5.900 4.000 7.800 5.140 2.431 5.547 1.569 19 1 "[ . 1 . +2]" 1
18 1 3 CYS H 1 3 CYS HA 3.200 2.500 3.900 2.967 2.832 2.992 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS H 1 3 CYS HB2 3.000 2.500 3.500 3.389 2.725 3.538 0.038 20 0 "[ . 1 . 2]" 1
20 1 3 CYS H 1 3 CYS HB3 3.000 2.500 3.500 2.646 2.433 2.853 0.067 19 0 "[ . 1 . 2]" 1
21 1 3 CYS H 1 4 SER H 4.800 3.800 5.800 4.479 4.402 4.703 . 0 0 "[ . 1 . 2]" 1
22 1 3 CYS HA 1 4 SER H 2.800 2.500 3.100 2.432 2.411 2.438 0.089 20 0 "[ . 1 . 2]" 1
23 1 3 CYS HA 1 5 SER H 4.800 3.800 5.800 4.736 4.569 4.760 . 0 0 "[ . 1 . 2]" 1
24 1 3 CYS HB2 1 4 SER H 3.400 3.100 3.700 3.747 3.732 3.777 0.077 19 0 "[ . 1 . 2]" 1
25 1 3 CYS HB2 1 5 SER H 4.200 3.500 4.900 4.892 4.679 4.948 0.048 20 0 "[ . 1 . 2]" 1
26 1 3 CYS HB2 1 11 CYS HA 3.600 3.100 4.100 4.154 4.142 4.167 0.067 15 0 "[ . 1 . 2]" 1
27 1 3 CYS HB2 1 12 VAL QG 4.600 3.300 5.900 4.533 4.228 4.607 . 0 0 "[ . 1 . 2]" 1
28 1 3 CYS HB3 1 4 SER H 4.200 3.500 4.900 3.864 3.823 3.886 . 0 0 "[ . 1 . 2]" 1
29 1 3 CYS HB3 1 5 SER H 4.800 3.800 5.800 4.132 3.792 4.258 0.008 19 0 "[ . 1 . 2]" 1
30 1 3 CYS HB3 1 11 CYS HA 5.400 4.400 6.400 5.520 5.230 5.609 . 0 0 "[ . 1 . 2]" 1
31 1 3 CYS HB3 1 12 VAL QG 5.200 3.900 6.500 4.125 3.445 4.304 0.455 19 0 "[ . 1 . 2]" 1
32 1 4 SER H 1 4 SER HA 2.800 2.300 3.300 2.825 2.752 2.861 . 0 0 "[ . 1 . 2]" 1
33 1 4 SER H 1 4 SER HB2 2.800 2.300 3.300 2.810 2.648 2.844 . 0 0 "[ . 1 . 2]" 1
34 1 4 SER H 1 4 SER HB3 2.800 2.300 3.300 2.335 2.298 2.508 0.002 16 0 "[ . 1 . 2]" 1
35 1 4 SER H 1 5 SER H 3.200 2.900 3.500 2.910 2.830 3.090 0.070 20 0 "[ . 1 . 2]" 1
36 1 4 SER H 1 6 LEU QD 5.200 3.900 6.500 5.223 5.188 5.258 . 0 0 "[ . 1 . 2]" 1
37 1 4 SER HA 1 5 SER H 3.200 2.900 3.500 3.568 3.562 3.574 0.074 20 0 "[ . 1 . 2]" 1
38 1 4 SER HB2 1 5 SER H 4.800 3.800 5.800 3.811 3.800 3.842 0.000 12 0 "[ . 1 . 2]" 1
39 1 5 SER H 1 5 SER HA 2.800 2.300 3.300 2.979 2.971 2.988 . 0 0 "[ . 1 . 2]" 1
40 1 5 SER H 1 5 SER HB2 3.200 2.500 3.900 3.765 3.695 3.805 . 0 0 "[ . 1 . 2]" 1
41 1 5 SER H 1 5 SER HB3 3.200 2.500 3.900 2.615 2.481 2.677 0.019 19 0 "[ . 1 . 2]" 1
42 1 5 SER H 1 6 LEU H 4.200 3.500 4.900 4.198 4.161 4.263 . 0 0 "[ . 1 . 2]" 1
43 1 5 SER HA 1 6 LEU H 2.600 2.300 2.900 2.220 2.217 2.225 0.083 3 0 "[ . 1 . 2]" 1
44 1 5 SER HA 1 6 LEU QD 5.800 4.500 7.100 3.461 3.376 3.548 1.124 18 20 [**************-**+**] 1
45 1 5 SER HA 1 6 LEU HG 4.800 3.800 5.800 5.844 5.828 5.857 0.057 6 0 "[ . 1 . 2]" 1
46 1 5 SER HA 1 7 MET H 4.800 3.800 5.800 3.705 3.689 3.714 0.111 10 0 "[ . 1 . 2]" 1
47 1 5 SER HA 1 8 ASP H 5.400 4.400 6.400 4.780 4.659 5.243 . 0 0 "[ . 1 . 2]" 1
48 1 5 SER HB2 1 6 LEU H 4.200 3.500 4.900 3.919 3.905 3.948 . 0 0 "[ . 1 . 2]" 1
49 1 5 SER HB2 1 7 MET H 4.800 3.800 5.800 3.772 3.762 3.785 0.038 19 0 "[ . 1 . 2]" 1
50 1 5 SER HB3 1 6 LEU H 4.800 3.800 5.800 4.603 4.593 4.634 . 0 0 "[ . 1 . 2]" 1
51 1 5 SER HB3 1 7 MET H 4.800 3.800 5.800 4.355 4.266 4.552 . 0 0 "[ . 1 . 2]" 1
52 1 5 SER HB3 1 8 ASP H 4.800 3.800 5.800 4.269 4.162 4.830 . 0 0 "[ . 1 . 2]" 1
53 1 5 SER HB3 1 8 ASP HB2 4.800 3.800 5.800 3.774 3.766 3.785 0.034 20 0 "[ . 1 . 2]" 1
54 1 5 SER HB3 1 8 ASP HB3 5.400 4.400 6.400 5.508 5.485 5.535 . 0 0 "[ . 1 . 2]" 1
55 1 6 LEU H 1 6 LEU HA 3.200 2.500 3.900 2.822 2.812 2.839 . 0 0 "[ . 1 . 2]" 1
56 1 6 LEU H 1 6 LEU HB2 2.800 2.300 3.300 2.220 2.215 2.226 0.085 3 0 "[ . 1 . 2]" 1
57 1 6 LEU H 1 6 LEU HB3 3.800 3.100 4.500 3.534 3.530 3.538 . 0 0 "[ . 1 . 2]" 1
58 1 6 LEU H 1 6 LEU QD 4.200 2.800 5.600 2.042 1.882 2.207 0.918 18 20 [**************-**+**] 1
59 1 6 LEU H 1 7 MET H 3.200 2.900 3.500 2.873 2.847 2.887 0.053 2 0 "[ . 1 . 2]" 1
60 1 6 LEU H 1 8 ASP H 4.800 3.800 5.800 4.435 4.357 4.751 . 0 0 "[ . 1 . 2]" 1
61 1 6 LEU HA 1 6 LEU QD 3.200 2.800 4.600 2.443 2.360 2.559 0.440 4 0 "[ . 1 . 2]" 1
62 1 6 LEU HA 1 7 MET H 3.600 3.100 4.100 3.465 3.457 3.483 . 0 0 "[ . 1 . 2]" 1
63 1 6 LEU HA 1 8 ASP H 4.800 3.800 5.800 3.707 3.699 3.726 0.101 7 0 "[ . 1 . 2]" 1
64 1 6 LEU HB2 1 7 MET H 4.200 3.500 4.900 3.465 3.429 3.479 0.071 19 0 "[ . 1 . 2]" 1
65 1 6 LEU HB3 1 7 MET H 4.200 3.500 4.900 3.794 3.766 3.808 . 0 0 "[ . 1 . 2]" 1
66 1 6 LEU QD 1 7 MET H 5.200 3.900 6.500 4.116 4.076 4.158 . 0 0 "[ . 1 . 2]" 1
67 1 7 MET H 1 7 MET HA 2.800 2.300 3.300 2.936 2.923 2.971 . 0 0 "[ . 1 . 2]" 1
68 1 7 MET H 1 7 MET HB2 3.200 2.500 3.900 2.846 2.696 2.951 . 0 0 "[ . 1 . 2]" 1
69 1 7 MET H 1 7 MET HB3 2.800 2.300 3.300 2.410 2.274 2.525 0.026 17 0 "[ . 1 . 2]" 1
70 1 7 MET H 1 7 MET HG2 3.800 3.100 4.500 4.407 4.356 4.589 0.089 17 0 "[ . 1 . 2]" 1
71 1 7 MET H 1 7 MET HG3 3.800 3.100 4.500 4.451 4.168 4.539 0.039 12 0 "[ . 1 . 2]" 1
72 1 7 MET H 1 8 ASP H 2.800 2.500 3.100 2.511 2.470 2.858 0.030 19 0 "[ . 1 . 2]" 1
73 1 7 MET H 1 8 ASP HB2 5.400 4.400 6.400 4.400 4.360 4.451 0.040 9 0 "[ . 1 . 2]" 1
74 1 7 MET H 1 8 ASP HB3 5.400 4.400 6.400 5.413 5.328 5.676 . 0 0 "[ . 1 . 2]" 1
75 1 7 MET H 1 12 VAL QG 5.800 4.500 7.100 3.742 3.689 3.992 0.811 6 20 [*****+************-*] 1
76 1 7 MET HA 1 7 MET HG2 3.800 3.100 4.500 3.486 3.089 3.859 0.011 12 0 "[ . 1 . 2]" 1
77 1 7 MET HA 1 7 MET HG3 3.200 2.500 3.900 2.517 2.448 3.263 0.052 9 0 "[ . 1 . 2]" 1
78 1 7 MET HA 1 8 ASP H 3.600 3.100 4.100 3.350 3.032 3.394 0.068 9 0 "[ . 1 . 2]" 1
79 1 7 MET HB2 1 8 ASP H 4.800 3.800 5.800 4.418 4.345 4.654 . 0 0 "[ . 1 . 2]" 1
80 1 7 MET HB3 1 8 ASP H 4.200 3.500 4.900 3.495 3.441 4.089 0.059 17 0 "[ . 1 . 2]" 1
81 1 7 MET HG2 1 8 ASP H 5.400 4.400 6.400 4.465 4.381 5.146 0.019 7 0 "[ . 1 . 2]" 1
82 1 7 MET HG3 1 8 ASP H 4.800 3.800 5.800 4.579 3.877 5.058 . 0 0 "[ . 1 . 2]" 1
83 1 8 ASP H 1 8 ASP HA 2.800 2.300 3.300 2.843 2.791 2.926 . 0 0 "[ . 1 . 2]" 1
84 1 8 ASP H 1 8 ASP HB2 2.800 2.300 3.300 2.245 2.232 2.285 0.068 14 0 "[ . 1 . 2]" 1
85 1 8 ASP H 1 8 ASP HB3 2.800 2.300 3.300 2.980 2.932 3.001 . 0 0 "[ . 1 . 2]" 1
86 1 8 ASP H 1 9 LYS H 4.400 3.700 5.100 4.489 4.379 4.641 . 0 0 "[ . 1 . 2]" 1
87 1 8 ASP HA 1 9 LYS H 2.600 2.300 2.900 2.810 2.582 2.936 0.036 6 0 "[ . 1 . 2]" 1
88 1 8 ASP HA 1 9 LYS HA 5.400 4.400 6.400 4.497 4.442 4.553 . 0 0 "[ . 1 . 2]" 1
89 1 8 ASP HA 1 10 GLU H 4.800 3.800 5.800 5.547 5.374 5.631 . 0 0 "[ . 1 . 2]" 1
90 1 8 ASP HB2 1 9 LYS H 3.600 3.100 4.100 3.568 3.415 3.791 . 0 0 "[ . 1 . 2]" 1
91 1 9 LYS H 1 9 LYS HA 2.800 2.300 3.300 2.991 2.987 2.995 . 0 0 "[ . 1 . 2]" 1
92 1 9 LYS H 1 9 LYS QB 2.500 . 3.800 2.717 2.608 2.794 . 0 0 "[ . 1 . 2]" 1
93 1 9 LYS H 1 9 LYS QD 4.500 3.200 5.800 3.857 3.204 4.299 . 0 0 "[ . 1 . 2]" 1
94 1 9 LYS H 1 9 LYS HG2 3.200 2.500 3.900 2.534 2.461 2.660 0.039 10 0 "[ . 1 . 2]" 1
95 1 9 LYS H 1 9 LYS HG3 3.800 3.100 4.500 3.944 3.833 4.059 . 0 0 "[ . 1 . 2]" 1
96 1 9 LYS H 1 10 GLU H 3.200 2.900 3.500 2.763 2.725 2.826 0.175 8 0 "[ . 1 . 2]" 1
97 1 9 LYS H 1 10 GLU QB 4.900 3.700 6.100 4.583 4.354 4.992 . 0 0 "[ . 1 . 2]" 1
98 1 9 LYS H 1 10 GLU QG 4.900 3.700 6.100 4.950 4.141 5.565 . 0 0 "[ . 1 . 2]" 1
99 1 9 LYS H 1 12 VAL HA 5.000 4.000 6.000 5.794 5.493 5.993 . 0 0 "[ . 1 . 2]" 1
100 1 9 LYS H 1 12 VAL HB 4.800 3.800 5.800 4.216 4.104 4.280 . 0 0 "[ . 1 . 2]" 1
101 1 9 LYS H 1 12 VAL QG 5.200 3.900 6.500 3.281 2.961 3.492 0.939 6 14 "[ **+** 1****-*** *]" 1
102 1 9 LYS HA 1 9 LYS QD 4.500 3.200 5.800 2.482 2.385 2.593 0.815 6 20 [**-**+**************] 1
103 1 9 LYS HA 1 9 LYS HG2 3.800 3.100 4.500 3.150 3.029 3.371 0.071 12 0 "[ . 1 . 2]" 1
104 1 9 LYS HA 1 9 LYS HG3 3.800 3.100 4.500 3.828 3.805 3.850 . 0 0 "[ . 1 . 2]" 1
105 1 9 LYS HA 1 10 GLU H 3.600 3.100 4.100 3.604 3.596 3.615 . 0 0 "[ . 1 . 2]" 1
106 1 9 LYS HA 1 12 VAL H 3.600 3.100 4.100 3.893 3.821 4.057 . 0 0 "[ . 1 . 2]" 1
107 1 9 LYS HA 1 12 VAL HB 3.200 2.900 3.500 2.909 2.856 3.096 0.044 6 0 "[ . 1 . 2]" 1
108 1 9 LYS HA 1 12 VAL QG 4.000 3.900 5.300 3.056 2.881 3.321 1.019 6 20 [*****+**-***********] 1
109 1 9 LYS HA 1 13 TYR H 4.800 3.800 5.800 5.018 4.894 5.071 . 0 0 "[ . 1 . 2]" 1
110 1 9 LYS QB 1 10 GLU H 3.700 2.500 4.900 1.898 1.854 1.934 0.646 10 20 [*********+****-*****] 1
111 1 9 LYS HG2 1 10 GLU H 4.800 3.800 5.800 3.951 3.788 4.077 0.012 16 0 "[ . 1 . 2]" 1
112 1 9 LYS HG3 1 10 GLU H 5.400 4.400 6.400 4.316 4.286 4.347 0.114 12 0 "[ . 1 . 2]" 1
113 1 10 GLU H 1 10 GLU HA 2.800 2.300 3.300 2.887 2.874 2.912 . 0 0 "[ . 1 . 2]" 1
114 1 10 GLU H 1 10 GLU QB 2.500 . 3.800 2.387 2.114 2.767 . 0 0 "[ . 1 . 2]" 1
115 1 10 GLU H 1 10 GLU QG 3.300 . 4.600 2.713 1.816 3.821 0.184 10 0 "[ . 1 . 2]" 1
116 1 10 GLU H 1 11 CYS H 2.800 2.500 3.100 2.514 2.452 2.564 0.048 9 0 "[ . 1 . 2]" 1
117 1 10 GLU H 1 11 CYS QB 4.900 3.700 6.100 4.321 4.235 4.382 . 0 0 "[ . 1 . 2]" 1
118 1 10 GLU H 1 12 VAL H 4.800 3.800 5.800 3.791 3.772 3.804 0.028 9 0 "[ . 1 . 2]" 1
119 1 10 GLU H 1 12 VAL QG 5.800 4.500 7.100 4.656 4.538 4.748 . 0 0 "[ . 1 . 2]" 1
120 1 10 GLU HA 1 10 GLU QG 3.300 . 4.600 2.459 2.140 2.642 . 0 0 "[ . 1 . 2]" 1
121 1 10 GLU HA 1 11 CYS H 3.600 3.100 4.100 3.514 3.507 3.521 . 0 0 "[ . 1 . 2]" 1
122 1 10 GLU HA 1 12 VAL QG 5.200 3.900 6.500 4.766 4.690 4.812 . 0 0 "[ . 1 . 2]" 1
123 1 10 GLU HA 1 13 TYR H 3.600 3.100 4.100 3.216 3.033 3.409 0.067 2 0 "[ . 1 . 2]" 1
124 1 10 GLU HA 1 13 TYR QB 3.700 2.500 4.900 3.609 3.161 4.021 . 0 0 "[ . 1 . 2]" 1
125 1 10 GLU QB 1 11 CYS H 3.300 2.100 4.500 2.828 2.780 2.916 . 0 0 "[ . 1 . 2]" 1
126 1 10 GLU QB 1 11 CYS HA 4.900 3.700 6.100 4.031 3.861 4.529 . 0 0 "[ . 1 . 2]" 1
127 1 10 GLU QB 1 13 TYR QB 5.000 3.200 6.800 4.574 3.932 5.268 . 0 0 "[ . 1 . 2]" 1
128 1 10 GLU QB 1 14 PHE CG 6.200 3.200 9.200 6.255 5.399 7.414 . 0 0 "[ . 1 . 2]" 1
129 1 10 GLU QB 1 14 PHE CZ 6.200 3.200 9.200 4.468 3.554 5.825 . 0 0 "[ . 1 . 2]" 1
130 1 10 GLU QG 1 11 CYS H 4.900 3.700 6.100 3.777 3.362 4.405 0.338 12 0 "[ . 1 . 2]" 1
131 1 10 GLU QG 1 11 CYS HA 4.900 3.700 6.100 4.992 3.386 5.571 0.314 12 0 "[ . 1 . 2]" 1
132 1 10 GLU QG 1 12 VAL H 5.500 4.300 6.700 4.861 4.445 5.165 . 0 0 "[ . 1 . 2]" 1
133 1 10 GLU QG 1 13 TYR QB 5.000 3.200 6.800 4.641 3.679 5.265 . 0 0 "[ . 1 . 2]" 1
134 1 10 GLU QG 1 14 PHE CG 5.600 2.600 8.600 6.952 5.356 7.707 . 0 0 "[ . 1 . 2]" 1
135 1 10 GLU QG 1 14 PHE CZ 5.600 2.600 8.600 5.302 3.500 6.183 . 0 0 "[ . 1 . 2]" 1
136 1 11 CYS H 1 11 CYS HA 2.800 2.300 3.300 2.893 2.874 2.916 . 0 0 "[ . 1 . 2]" 1
137 1 11 CYS H 1 11 CYS QB 2.500 . 3.800 2.275 2.242 2.288 . 0 0 "[ . 1 . 2]" 1
138 1 11 CYS H 1 12 VAL H 2.600 2.300 2.900 2.440 2.408 2.480 . 0 0 "[ . 1 . 2]" 1
139 1 11 CYS H 1 12 VAL HA 5.400 4.400 6.400 5.075 5.029 5.122 . 0 0 "[ . 1 . 2]" 1
140 1 11 CYS H 1 12 VAL HB 5.400 4.400 6.400 4.356 4.349 4.366 0.051 3 0 "[ . 1 . 2]" 1
141 1 11 CYS H 1 12 VAL QG 4.800 3.900 6.100 3.952 3.813 4.088 0.087 6 0 "[ . 1 . 2]" 1
142 1 11 CYS H 1 13 TYR H 4.800 3.800 5.800 4.254 4.142 4.384 . 0 0 "[ . 1 . 2]" 1
143 1 11 CYS HA 1 12 VAL H 3.600 3.100 4.100 3.380 3.338 3.414 . 0 0 "[ . 1 . 2]" 1
144 1 11 CYS HA 1 12 VAL HA 5.400 4.400 6.400 4.745 4.714 4.771 . 0 0 "[ . 1 . 2]" 1
145 1 11 CYS HA 1 12 VAL HB 5.400 4.400 6.400 5.534 5.497 5.553 . 0 0 "[ . 1 . 2]" 1
146 1 11 CYS QB 1 12 VAL H 3.300 2.100 4.500 3.070 2.949 3.196 . 0 0 "[ . 1 . 2]" 1
147 1 12 VAL H 1 12 VAL HA 3.200 2.500 3.900 2.915 2.904 2.928 . 0 0 "[ . 1 . 2]" 1
148 1 12 VAL H 1 12 VAL HB 2.200 . 2.700 2.210 2.182 2.234 . 0 0 "[ . 1 . 2]" 1
149 1 12 VAL H 1 12 VAL QG 3.600 2.200 4.200 2.571 2.500 2.649 . 0 0 "[ . 1 . 2]" 1
150 1 12 VAL H 1 13 TYR H 2.800 2.500 3.100 2.443 2.417 2.462 0.083 15 0 "[ . 1 . 2]" 1
151 1 12 VAL H 1 13 TYR QB 4.900 3.700 6.100 4.553 4.404 4.624 . 0 0 "[ . 1 . 2]" 1
152 1 12 VAL HA 1 12 VAL QG 2.800 2.200 4.200 2.049 2.013 2.074 0.187 14 0 "[ . 1 . 2]" 1
153 1 12 VAL HA 1 13 TYR CG 6.100 4.000 8.200 6.029 5.948 6.183 . 0 0 "[ . 1 . 2]" 1
154 1 12 VAL HA 1 13 TYR CZ 6.100 4.000 8.200 7.438 7.241 7.804 . 0 0 "[ . 1 . 2]" 1
155 1 12 VAL HA 1 13 TYR H 4.200 3.500 4.900 3.543 3.526 3.560 . 0 0 "[ . 1 . 2]" 1
156 1 12 VAL HA 1 14 PHE CZ 6.100 4.000 8.200 6.871 6.615 7.210 . 0 0 "[ . 1 . 2]" 1
157 1 12 VAL HA 1 15 CYS H 4.200 3.500 4.900 3.483 3.460 3.521 0.040 18 0 "[ . 1 . 2]" 1
158 1 12 VAL HA 1 15 CYS QB 4.200 3.500 4.900 3.402 3.325 3.476 0.175 14 0 "[ . 1 . 2]" 1
159 1 12 VAL HA 1 17 LEU H 4.800 3.800 5.800 5.852 5.822 5.883 0.083 18 0 "[ . 1 . 2]" 1
160 1 12 VAL HA 1 17 LEU HB2 4.800 3.800 5.800 4.628 4.485 4.704 . 0 0 "[ . 1 . 2]" 1
161 1 12 VAL HA 1 17 LEU HB3 4.800 3.800 5.800 5.755 5.525 5.840 0.040 6 0 "[ . 1 . 2]" 1
162 1 12 VAL HA 1 17 LEU QD 5.800 4.000 7.600 3.251 2.958 3.401 1.042 1 20 [+****-**************] 1
163 1 12 VAL HB 1 13 TYR H 3.200 2.900 3.500 2.865 2.830 2.886 0.070 2 0 "[ . 1 . 2]" 1
164 1 12 VAL HB 1 13 TYR QB 4.900 3.700 6.100 5.077 4.937 5.154 . 0 0 "[ . 1 . 2]" 1
165 1 12 VAL QG 1 13 TYR CG 4.700 . 7.800 4.276 4.049 4.446 . 0 0 "[ . 1 . 2]" 1
166 1 12 VAL QG 1 13 TYR CZ 5.900 2.800 9.000 4.771 4.381 5.036 . 0 0 "[ . 1 . 2]" 1
167 1 12 VAL QG 1 13 TYR H 4.000 2.700 5.300 3.116 2.986 3.195 . 0 0 "[ . 1 . 2]" 1
168 1 12 VAL QG 1 15 CYS H 4.800 4.100 6.100 3.737 3.544 3.977 0.556 13 3 "[ . * 1 + . -]" 1
169 1 13 TYR CG 1 14 PHE CG 5.200 . 9.400 6.296 6.181 6.443 . 0 0 "[ . 1 . 2]" 1
170 1 13 TYR CG 1 14 PHE H 4.100 . 6.200 4.409 4.354 4.559 . 0 0 "[ . 1 . 2]" 1
171 1 13 TYR CG 1 14 PHE HA 3.900 . 6.000 6.061 6.041 6.077 0.077 19 0 "[ . 1 . 2]" 1
172 1 13 TYR CG 1 14 PHE QB 4.400 . 7.400 6.541 6.449 6.613 . 0 0 "[ . 1 . 2]" 1
173 1 13 TYR CG 1 17 LEU QD 5.500 . 9.400 4.985 4.895 5.145 . 0 0 "[ . 1 . 2]" 1
174 1 13 TYR CG 1 17 LEU HG 5.500 3.400 7.600 6.692 6.296 7.243 . 0 0 "[ . 1 . 2]" 1
175 1 13 TYR CG 1 19 ILE MD 5.900 2.800 9.000 5.427 5.328 5.724 . 0 0 "[ . 1 . 2]" 1
176 1 13 TYR CZ 1 14 PHE CZ 5.200 . 9.400 8.303 8.003 8.809 . 0 0 "[ . 1 . 2]" 1
177 1 13 TYR CZ 1 14 PHE H 5.500 3.400 7.600 6.881 6.743 7.146 . 0 0 "[ . 1 . 2]" 1
178 1 13 TYR CZ 1 17 LEU HG 6.100 4.000 8.200 7.690 7.296 8.227 0.027 15 0 "[ . 1 . 2]" 1
179 1 13 TYR CZ 1 19 ILE MD 5.900 2.800 9.000 7.134 6.941 7.433 . 0 0 "[ . 1 . 2]" 1
180 1 13 TYR CZ 1 19 ILE QG 5.900 2.800 9.000 6.553 6.355 7.501 . 0 0 "[ . 1 . 2]" 1
181 1 13 TYR H 1 13 TYR HA 2.800 2.300 3.300 2.813 2.790 2.849 . 0 0 "[ . 1 . 2]" 1
182 1 13 TYR H 1 13 TYR QB 2.500 . 3.800 2.536 2.355 2.632 . 0 0 "[ . 1 . 2]" 1
183 1 13 TYR H 1 14 PHE H 2.800 2.500 3.100 2.740 2.633 2.816 . 0 0 "[ . 1 . 2]" 1
184 1 13 TYR H 1 15 CYS H 4.800 3.800 5.800 4.407 4.195 4.493 . 0 0 "[ . 1 . 2]" 1
185 1 13 TYR HA 1 14 PHE CG 3.900 . 6.000 5.835 5.812 5.846 . 0 0 "[ . 1 . 2]" 1
186 1 13 TYR HA 1 14 PHE CZ 4.900 2.800 7.000 7.018 6.993 7.044 0.044 10 0 "[ . 1 . 2]" 1
187 1 13 TYR HA 1 14 PHE H 3.200 2.900 3.500 3.480 3.444 3.504 0.004 3 0 "[ . 1 . 2]" 1
188 1 13 TYR HA 1 15 CYS H 4.200 3.500 4.900 3.975 3.857 4.116 . 0 0 "[ . 1 . 2]" 1
189 1 13 TYR HA 1 16 HIS H 4.800 3.800 5.800 4.179 4.094 4.418 . 0 0 "[ . 1 . 2]" 1
190 1 13 TYR QB 1 14 PHE H 2.900 . 4.100 2.876 2.754 2.981 . 0 0 "[ . 1 . 2]" 1
191 1 14 PHE CG 1 15 CYS H 4.900 2.800 7.000 4.297 4.254 4.370 . 0 0 "[ . 1 . 2]" 1
192 1 14 PHE CG 1 15 CYS HA 4.900 2.800 7.000 6.092 6.076 6.113 . 0 0 "[ . 1 . 2]" 1
193 1 14 PHE CG 1 17 LEU QD 4.500 . 8.400 5.752 5.638 6.009 . 0 0 "[ . 1 . 2]" 1
194 1 14 PHE CG 1 19 ILE MD 5.300 2.200 8.400 6.474 6.198 6.832 . 0 0 "[ . 1 . 2]" 1
195 1 14 PHE CG 1 19 ILE QG 5.900 2.800 9.000 7.937 7.561 8.025 . 0 0 "[ . 1 . 2]" 1
196 1 14 PHE CZ 1 19 ILE MD 5.300 2.200 8.400 6.535 6.343 6.707 . 0 0 "[ . 1 . 2]" 1
197 1 14 PHE CZ 1 19 ILE QG 5.900 2.800 9.000 8.051 8.038 8.060 . 0 0 "[ . 1 . 2]" 1
198 1 14 PHE H 1 14 PHE HA 2.400 . 2.900 2.857 2.849 2.881 . 0 0 "[ . 1 . 2]" 1
199 1 14 PHE H 1 14 PHE QB 2.100 . 3.400 2.589 2.528 2.635 . 0 0 "[ . 1 . 2]" 1
200 1 14 PHE H 1 15 CYS H 3.000 2.700 3.300 2.670 2.635 2.686 0.065 19 0 "[ . 1 . 2]" 1
201 1 14 PHE HA 1 15 CYS H 3.800 3.300 4.300 3.521 3.497 3.544 . 0 0 "[ . 1 . 2]" 1
202 1 14 PHE QB 1 15 CYS H 3.300 2.100 4.500 2.823 2.787 2.906 . 0 0 "[ . 1 . 2]" 1
203 1 14 PHE QB 1 16 HIS H 4.900 3.700 6.100 4.377 4.362 4.392 . 0 0 "[ . 1 . 2]" 1
204 1 15 CYS H 1 15 CYS HA 2.600 2.100 3.100 2.931 2.923 2.939 . 0 0 "[ . 1 . 2]" 1
205 1 15 CYS H 1 15 CYS QB . 2.500 2.900 2.139 2.104 2.278 0.396 19 0 "[ . 1 . 2]" 1
206 1 15 CYS H 1 16 HIS H 3.000 2.700 3.300 2.928 2.829 3.039 . 0 0 "[ . 1 . 2]" 1
207 1 15 CYS H 1 16 HIS HA 5.000 4.000 6.000 5.171 5.107 5.260 . 0 0 "[ . 1 . 2]" 1
208 1 15 CYS H 1 17 LEU H 4.800 3.800 5.800 3.725 3.714 3.743 0.086 20 0 "[ . 1 . 2]" 1
209 1 15 CYS H 1 17 LEU QD 5.800 4.000 7.600 2.467 2.357 2.733 1.643 18 20 [**-**************+**] 1
210 1 15 CYS H 1 17 LEU HG 4.800 3.800 5.800 5.049 4.572 5.710 . 0 0 "[ . 1 . 2]" 1
211 1 15 CYS HA 1 16 HIS H 3.600 3.100 4.100 3.084 3.053 3.140 0.047 19 0 "[ . 1 . 2]" 1
212 1 15 CYS HA 1 17 LEU H 4.800 3.800 5.800 5.021 4.972 5.076 . 0 0 "[ . 1 . 2]" 1
213 1 15 CYS QB 1 16 HIS H 4.200 3.500 4.900 3.713 3.633 3.763 . 0 0 "[ . 1 . 2]" 1
214 1 15 CYS QB 1 17 LEU QD 4.600 2.800 6.400 1.682 1.633 1.826 1.167 16 20 [********-******+****] 1
215 1 15 CYS QB 1 17 LEU HG 4.200 3.500 4.900 3.777 3.638 4.112 . 0 0 "[ . 1 . 2]" 1
216 1 16 HIS H 1 16 HIS HA 2.200 . 2.700 2.359 2.356 2.362 . 0 0 "[ . 1 . 2]" 1
217 1 16 HIS H 1 16 HIS QB 2.900 . 4.200 3.176 3.082 3.514 . 0 0 "[ . 1 . 2]" 1
218 1 16 HIS HA 1 17 LEU H 3.200 2.900 3.500 2.869 2.854 2.882 0.046 1 0 "[ . 1 . 2]" 1
219 1 16 HIS HA 1 18 ASP H 5.000 4.000 6.000 3.976 3.959 3.988 0.041 19 0 "[ . 1 . 2]" 1
220 1 16 HIS HA 1 19 ILE MG 5.800 4.500 7.100 3.754 3.704 3.765 0.796 18 20 [**-**************+**] 1
221 1 16 HIS QB 1 17 LEU H 3.700 2.500 4.900 3.884 3.865 3.904 . 0 0 "[ . 1 . 2]" 1
222 1 17 LEU H 1 17 LEU HA 2.800 2.300 3.300 2.971 2.966 2.978 . 0 0 "[ . 1 . 2]" 1
223 1 17 LEU H 1 17 LEU HB2 2.800 2.300 3.300 2.394 2.354 2.418 . 0 0 "[ . 1 . 2]" 1
224 1 17 LEU H 1 17 LEU HB3 3.200 2.500 3.900 3.617 3.595 3.630 . 0 0 "[ . 1 . 2]" 1
225 1 17 LEU H 1 17 LEU QD 3.000 . 5.200 1.973 1.815 2.305 . 0 0 "[ . 1 . 2]" 1
226 1 17 LEU H 1 18 ASP H 4.200 3.500 4.900 3.448 3.430 3.472 0.070 1 0 "[ . 1 . 2]" 1
227 1 17 LEU HA 1 18 ASP H 2.600 2.300 2.900 2.573 2.553 2.590 . 0 0 "[ . 1 . 2]" 1
228 1 17 LEU HA 1 19 ILE H 4.800 3.800 5.800 5.370 5.272 5.438 . 0 0 "[ . 1 . 2]" 1
229 1 17 LEU HB2 1 18 ASP H 4.400 3.700 5.100 4.423 4.408 4.449 . 0 0 "[ . 1 . 2]" 1
230 1 17 LEU HB3 1 18 ASP H 3.800 3.300 4.300 4.318 4.294 4.333 0.033 13 0 "[ . 1 . 2]" 1
231 1 17 LEU HB3 1 19 ILE H 5.400 4.400 6.400 5.935 5.747 6.071 . 0 0 "[ . 1 . 2]" 1
232 1 17 LEU QD 1 18 ASP H 4.600 2.800 6.400 3.969 3.673 4.497 . 0 0 "[ . 1 . 2]" 1
233 1 18 ASP H 1 18 ASP HA 2.200 . 2.700 2.365 2.360 2.370 . 0 0 "[ . 1 . 2]" 1
234 1 18 ASP H 1 18 ASP HB2 3.200 2.500 3.900 3.335 3.037 3.958 0.058 11 0 "[ . 1 . 2]" 1
235 1 18 ASP H 1 18 ASP HB3 2.800 2.300 3.300 3.199 2.924 3.321 0.021 5 0 "[ . 1 . 2]" 1
236 1 18 ASP H 1 19 ILE H 3.600 3.100 4.100 3.430 3.377 3.464 . 0 0 "[ . 1 . 2]" 1
237 1 18 ASP H 1 19 ILE QG 5.200 3.900 6.500 5.601 5.185 5.673 . 0 0 "[ . 1 . 2]" 1
238 1 18 ASP H 1 19 ILE MG 5.800 4.500 7.100 4.023 3.976 4.116 0.524 8 7 "[ *.**+ 1 * . * -]" 1
239 1 18 ASP HA 1 19 ILE H 2.800 2.500 3.100 2.464 2.446 2.488 0.054 6 0 "[ . 1 . 2]" 1
240 1 18 ASP HA 1 19 ILE HA 5.400 4.400 6.400 4.647 4.633 4.672 . 0 0 "[ . 1 . 2]" 1
241 1 18 ASP HB2 1 19 ILE H 4.800 3.800 5.800 4.540 4.259 4.662 . 0 0 "[ . 1 . 2]" 1
242 1 18 ASP HB3 1 19 ILE H 4.800 3.800 5.800 4.580 4.520 4.690 . 0 0 "[ . 1 . 2]" 1
243 1 19 ILE H 1 19 ILE HA 2.800 2.300 3.300 2.848 2.822 2.872 . 0 0 "[ . 1 . 2]" 1
244 1 19 ILE H 1 19 ILE HB 3.000 2.500 3.500 3.570 3.566 3.597 0.097 18 0 "[ . 1 . 2]" 1
245 1 19 ILE H 1 19 ILE MD 4.200 2.800 5.600 3.837 3.809 3.942 . 0 0 "[ . 1 . 2]" 1
246 1 19 ILE H 1 19 ILE HG12 3.200 2.500 3.900 2.623 2.548 2.667 . 0 0 "[ . 1 . 2]" 1
247 1 19 ILE H 1 19 ILE QG 3.600 2.200 5.000 2.554 2.308 2.614 . 0 0 "[ . 1 . 2]" 1
248 1 19 ILE H 1 19 ILE HG13 3.200 2.500 3.900 3.629 2.640 3.758 . 0 0 "[ . 1 . 2]" 1
249 1 19 ILE H 1 20 ILE H 4.800 3.800 5.800 4.509 3.714 4.603 0.086 18 0 "[ . 1 . 2]" 1
250 1 19 ILE HA 1 19 ILE HG12 3.800 3.100 4.500 3.838 3.809 4.042 . 0 0 "[ . 1 . 2]" 1
251 1 19 ILE HA 1 19 ILE HG13 3.800 3.100 4.500 3.561 3.500 3.582 . 0 0 "[ . 1 . 2]" 1
252 1 19 ILE HA 1 20 ILE H 2.400 2.100 2.700 2.258 2.213 2.642 . 0 0 "[ . 1 . 2]" 1
253 1 19 ILE HA 1 20 ILE HB 5.400 4.400 6.400 4.591 4.523 5.174 . 0 0 "[ . 1 . 2]" 1
254 1 19 ILE HB 1 20 ILE H 4.200 3.500 4.900 3.566 3.459 4.433 0.041 3 0 "[ . 1 . 2]" 1
255 1 19 ILE MD 1 20 ILE H 4.600 3.300 5.900 4.852 4.814 4.919 . 0 0 "[ . 1 . 2]" 1
256 1 19 ILE MD 1 21 TRP H 5.200 3.900 6.500 3.879 3.361 3.998 0.539 18 1 "[ . 1 . + 2]" 1
257 1 19 ILE MD 1 21 TRP HD1 5.800 4.500 7.100 3.486 3.372 3.618 1.128 16 20 [***************+*-**] 1
258 1 19 ILE MD 1 21 TRP HE3 5.800 4.500 7.100 5.772 4.874 5.893 . 0 0 "[ . 1 . 2]" 1
259 1 19 ILE MD 1 21 TRP HZ2 5.200 3.900 6.500 5.079 3.192 5.325 0.708 5 2 "[ + 1 . - 2]" 1
260 1 19 ILE QG 1 20 ILE H 3.400 2.100 4.700 3.720 3.676 3.883 . 0 0 "[ . 1 . 2]" 1
261 1 19 ILE QG 1 20 ILE HA 5.200 3.900 6.500 3.523 3.471 3.749 0.429 19 0 "[ . 1 . 2]" 1
262 1 19 ILE QG 1 21 TRP H 4.600 3.300 5.900 2.975 2.849 3.925 0.451 4 0 "[ . 1 . 2]" 1
263 1 19 ILE QG 1 21 TRP HD1 5.200 3.900 6.500 4.490 4.350 5.620 . 0 0 "[ . 1 . 2]" 1
264 1 19 ILE QG 1 21 TRP HE1 5.800 4.500 7.100 4.361 4.289 4.902 0.211 1 0 "[ . 1 . 2]" 1
265 1 19 ILE QG 1 21 TRP HE3 5.200 3.900 6.500 5.074 5.009 5.560 . 0 0 "[ . 1 . 2]" 1
266 1 19 ILE QG 1 21 TRP HZ2 5.200 3.900 6.500 4.897 4.737 4.932 . 0 0 "[ . 1 . 2]" 1
267 1 19 ILE HG12 1 20 ILE H 5.400 4.400 6.400 4.879 4.825 5.282 . 0 0 "[ . 1 . 2]" 1
268 1 20 ILE H 1 20 ILE HA 3.200 2.500 3.900 2.991 2.911 3.000 . 0 0 "[ . 1 . 2]" 1
269 1 20 ILE H 1 20 ILE HB 2.800 2.300 3.300 2.520 2.500 2.613 . 0 0 "[ . 1 . 2]" 1
270 1 20 ILE H 1 20 ILE HG12 3.800 3.100 4.500 3.234 3.074 4.636 0.136 18 0 "[ . 1 . 2]" 1
271 1 20 ILE H 1 20 ILE HG13 3.800 3.100 4.500 4.340 4.324 4.422 . 0 0 "[ . 1 . 2]" 1
272 1 20 ILE H 1 21 TRP H 4.800 3.800 5.800 3.692 3.682 3.729 0.118 6 0 "[ . 1 . 2]" 1
273 1 20 ILE HA 1 20 ILE HG12 3.800 3.100 4.500 3.100 3.033 3.677 0.067 8 0 "[ . 1 . 2]" 1
274 1 20 ILE HA 1 20 ILE HG13 3.800 3.100 4.500 3.537 3.091 3.587 0.009 5 0 "[ . 1 . 2]" 1
275 1 20 ILE HA 1 21 TRP H 2.400 2.100 2.700 2.397 2.344 2.603 . 0 0 "[ . 1 . 2]" 1
276 1 20 ILE HA 1 21 TRP HB2 5.400 4.400 6.400 5.722 5.708 5.816 . 0 0 "[ . 1 . 2]" 1
277 1 20 ILE HA 1 21 TRP HB3 5.400 4.400 6.400 5.426 5.377 5.568 . 0 0 "[ . 1 . 2]" 1
278 1 20 ILE HB 1 21 TRP H 4.200 3.500 4.900 4.540 4.520 4.708 . 0 0 "[ . 1 . 2]" 1
279 1 20 ILE MD 1 21 TRP H 4.000 2.700 5.300 3.749 3.716 3.792 . 0 0 "[ . 1 . 2]" 1
280 1 20 ILE QG 1 21 TRP H 4.000 2.700 5.300 4.795 4.256 4.858 . 0 0 "[ . 1 . 2]" 1
281 1 20 ILE QG 1 21 TRP HE3 4.600 3.300 5.900 4.980 3.351 5.165 . 0 0 "[ . 1 . 2]" 1
282 1 20 ILE QG 1 21 TRP HH2 5.200 3.900 6.500 5.843 5.809 5.860 . 0 0 "[ . 1 . 2]" 1
283 1 20 ILE QG 1 21 TRP HZ3 5.200 3.900 6.500 4.620 3.773 4.728 0.127 18 0 "[ . 1 . 2]" 1
284 1 20 ILE HG12 1 21 TRP H 4.800 3.800 5.800 5.240 5.183 5.666 . 0 0 "[ . 1 . 2]" 1
285 1 20 ILE HG13 1 21 TRP H 5.400 4.400 6.400 5.690 4.399 5.840 0.001 18 0 "[ . 1 . 2]" 1
286 1 21 TRP H 1 21 TRP HA 2.800 2.300 3.300 2.828 2.805 2.842 . 0 0 "[ . 1 . 2]" 1
287 1 21 TRP H 1 21 TRP HB2 3.400 2.700 4.100 3.573 3.568 3.579 . 0 0 "[ . 1 . 2]" 1
288 1 21 TRP H 1 21 TRP HB3 3.400 2.700 4.100 3.052 3.003 3.062 . 0 0 "[ . 1 . 2]" 1
289 1 21 TRP HA 1 21 TRP HE3 3.200 2.500 3.900 3.618 3.603 3.625 . 0 0 "[ . 1 . 2]" 1
290 1 21 TRP HB2 1 21 TRP HE3 3.800 3.100 4.500 3.552 3.535 3.603 . 0 0 "[ . 1 . 2]" 1
291 1 21 TRP HB3 1 21 TRP HE3 3.800 3.100 4.500 4.199 4.195 4.204 . 0 0 "[ . 1 . 2]" 1
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