NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
441745 |
2kbl   |
16090 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kbl
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 363
_Distance_constraint_stats_list.Viol_count 498
_Distance_constraint_stats_list.Viol_total 723.760
_Distance_constraint_stats_list.Viol_max 0.958
_Distance_constraint_stats_list.Viol_rms 0.0686
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0199
_Distance_constraint_stats_list.Viol_average_violations_only 0.1453
_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 4 TYR 0.049 0.041 8 0 "[ . 1]"
1 5 ILE 1.038 0.375 4 0 "[ . 1]"
1 6 PRO 1.554 0.375 4 0 "[ . 1]"
1 7 ARG 0.236 0.094 4 0 "[ . 1]"
1 8 ALA 0.458 0.201 6 0 "[ . 1]"
1 9 PRO 0.546 0.201 6 0 "[ . 1]"
1 10 ARG 8.183 0.431 3 0 "[ . 1]"
1 11 ASP 10.246 0.431 3 0 "[ . 1]"
1 12 GLY 0.342 0.103 5 0 "[ . 1]"
1 13 GLN 9.295 0.483 6 0 "[ . 1]"
1 14 ALA 10.340 0.434 4 0 "[ . 1]"
1 15 TYR 4.976 0.483 6 0 "[ . 1]"
1 16 VAL 3.181 0.365 3 0 "[ . 1]"
1 17 ARG 1.695 0.365 3 0 "[ . 1]"
1 18 LYS 2.085 0.351 7 0 "[ . 1]"
1 19 ASP 8.656 0.536 6 2 "[ .+ - 1]"
1 20 GLY 10.187 0.536 6 2 "[ .+ - 1]"
1 21 GLU 4.014 0.412 7 0 "[ . 1]"
1 22 TRP 5.529 0.306 6 0 "[ . 1]"
1 23 VAL 4.302 0.306 6 0 "[ . 1]"
1 24 LEU 8.478 0.442 5 0 "[ . 1]"
1 25 LEU 10.526 0.410 6 0 "[ . 1]"
1 26 SER 6.753 0.314 5 0 "[ . 1]"
1 27 THR 11.289 0.958 8 3 "[ * - + 1]"
1 28 PHE 7.249 0.958 8 3 "[ * - + 1]"
1 29 LEU 0.413 0.137 4 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 TYR HA 1 5 ILE H 2.000 . 2.500 2.223 2.132 2.541 0.041 8 0 "[ . 1]" 1
2 1 4 TYR HA 1 5 ILE HB 4.000 . 5.000 4.708 4.295 5.008 0.008 4 0 "[ . 1]" 1
3 1 4 TYR HA 1 5 ILE QG 4.000 . 6.000 3.780 3.442 5.485 . 0 0 "[ . 1]" 1
4 1 4 TYR QD 1 6 PRO HA 4.000 . 7.000 3.933 3.060 4.942 . 0 0 "[ . 1]" 1
5 1 4 TYR QD 1 6 PRO HD2 4.000 . 7.000 5.163 4.403 5.892 . 0 0 "[ . 1]" 1
6 1 4 TYR QD 1 6 PRO HD3 4.000 . 7.000 3.851 3.155 4.950 . 0 0 "[ . 1]" 1
7 1 4 TYR QD 1 6 PRO QG 4.000 . 8.100 4.963 4.436 5.976 . 0 0 "[ . 1]" 1
8 1 4 TYR QE 1 6 PRO HA 3.000 . 6.000 3.089 2.454 4.584 . 0 0 "[ . 1]" 1
9 1 4 TYR QE 1 6 PRO QB 3.000 . 7.100 3.724 2.831 5.343 . 0 0 "[ . 1]" 1
10 1 4 TYR QE 1 6 PRO QG 4.000 . 8.100 5.088 4.414 6.524 . 0 0 "[ . 1]" 1
11 1 5 ILE H 1 5 ILE HB 3.000 . 3.500 2.592 2.420 2.885 . 0 0 "[ . 1]" 1
12 1 5 ILE HA 1 5 ILE HB 3.000 . 3.500 2.980 2.596 3.038 . 0 0 "[ . 1]" 1
13 1 5 ILE HA 1 6 PRO HD2 2.000 . 2.500 2.104 1.942 2.568 0.068 4 0 "[ . 1]" 1
14 1 5 ILE HA 1 6 PRO HD3 2.000 . 2.500 2.376 1.958 2.595 0.095 7 0 "[ . 1]" 1
15 1 5 ILE HA 1 6 PRO QG 4.000 . 6.000 3.829 3.802 3.893 . 0 0 "[ . 1]" 1
16 1 5 ILE HB 1 6 PRO HD2 4.000 . 6.000 4.400 3.712 4.604 . 0 0 "[ . 1]" 1
17 1 5 ILE HB 1 6 PRO HD3 4.000 . 6.000 4.999 4.389 5.221 . 0 0 "[ . 1]" 1
18 1 5 ILE MD 1 18 LYS H 4.000 . 6.000 4.750 3.974 5.081 . 0 0 "[ . 1]" 1
19 1 5 ILE MG 1 6 PRO HD2 4.000 . 6.000 2.642 1.625 4.037 0.375 4 0 "[ . 1]" 1
20 1 5 ILE MG 1 6 PRO HD3 4.000 . 6.000 3.781 2.568 4.419 . 0 0 "[ . 1]" 1
21 1 5 ILE MG 1 8 ALA H 4.000 . 6.000 4.873 4.606 4.965 . 0 0 "[ . 1]" 1
22 1 5 ILE MG 1 22 TRP HE1 4.000 . 6.000 2.324 1.946 3.183 0.054 9 0 "[ . 1]" 1
23 1 6 PRO QB 1 7 ARG H 3.000 . 5.000 2.434 1.914 3.045 0.086 9 0 "[ . 1]" 1
24 1 6 PRO QB 1 22 TRP HD1 4.000 . 6.000 3.707 2.633 5.491 . 0 0 "[ . 1]" 1
25 1 6 PRO HD2 1 22 TRP HD1 4.000 . 5.000 3.576 3.007 3.863 . 0 0 "[ . 1]" 1
26 1 6 PRO HD3 1 22 TRP HD1 4.000 . 5.000 4.891 4.643 5.167 0.167 4 0 "[ . 1]" 1
27 1 6 PRO QG 1 7 ARG H 3.000 . 5.000 3.888 2.300 4.416 . 0 0 "[ . 1]" 1
28 1 6 PRO QG 1 22 TRP HD1 4.000 . 6.000 2.688 1.877 4.936 0.123 7 0 "[ . 1]" 1
29 1 7 ARG H 1 7 ARG HB2 2.000 . 2.700 2.545 2.314 2.716 0.016 6 0 "[ . 1]" 1
30 1 7 ARG H 1 7 ARG HB3 2.000 . 2.700 2.572 2.406 2.794 0.094 4 0 "[ . 1]" 1
31 1 7 ARG HA 1 7 ARG HB2 2.000 . 2.700 2.504 2.425 2.617 . 0 0 "[ . 1]" 1
32 1 7 ARG HA 1 7 ARG HB3 4.000 3.000 4.500 3.022 2.987 3.034 0.013 4 0 "[ . 1]" 1
33 1 7 ARG HA 1 8 ALA MB 4.000 . 6.000 4.008 3.856 4.580 . 0 0 "[ . 1]" 1
34 1 8 ALA HA 1 9 PRO QD 2.000 . 3.500 1.971 1.799 2.164 0.201 6 0 "[ . 1]" 1
35 1 8 ALA HA 1 9 PRO QG 4.000 . 6.000 3.886 3.738 4.069 . 0 0 "[ . 1]" 1
36 1 8 ALA MB 1 9 PRO HD2 4.000 . 6.000 3.251 2.537 3.754 . 0 0 "[ . 1]" 1
37 1 8 ALA MB 1 9 PRO HD3 4.000 . 6.000 3.763 3.434 3.984 . 0 0 "[ . 1]" 1
38 1 8 ALA MB 1 15 TYR HB2 4.000 . 6.000 2.984 2.339 3.696 . 0 0 "[ . 1]" 1
39 1 8 ALA MB 1 15 TYR QD 3.000 . 6.000 3.490 2.877 4.192 . 0 0 "[ . 1]" 1
40 1 8 ALA MB 1 15 TYR QE 4.000 . 7.000 4.929 4.261 5.317 . 0 0 "[ . 1]" 1
41 1 9 PRO HA 1 10 ARG H 2.000 . 2.700 2.579 2.185 2.728 0.028 6 0 "[ . 1]" 1
42 1 9 PRO QB 1 10 ARG H 3.000 . 5.000 3.890 3.108 4.000 . 0 0 "[ . 1]" 1
43 1 9 PRO QB 1 15 TYR QD 4.000 . 8.000 5.309 4.813 5.958 . 0 0 "[ . 1]" 1
44 1 9 PRO QB 1 15 TYR QE 4.000 . 8.000 4.561 3.435 5.547 . 0 0 "[ . 1]" 1
45 1 9 PRO QD 1 15 TYR QD 4.000 . 8.000 2.916 2.155 3.645 . 0 0 "[ . 1]" 1
46 1 9 PRO QD 1 22 TRP HB3 4.000 . 6.000 3.433 2.929 3.797 . 0 0 "[ . 1]" 1
47 1 9 PRO QD 1 22 TRP HD1 4.000 . 6.000 4.113 3.149 4.935 . 0 0 "[ . 1]" 1
48 1 9 PRO HD2 1 15 TYR QE 4.000 . 7.000 3.093 1.940 3.891 0.060 1 0 "[ . 1]" 1
49 1 9 PRO HD3 1 15 TYR QE 4.000 . 7.000 4.084 3.143 5.086 . 0 0 "[ . 1]" 1
50 1 9 PRO QG 1 10 ARG H 3.000 . 5.000 4.459 4.375 4.536 . 0 0 "[ . 1]" 1
51 1 9 PRO QG 1 10 ARG HA 4.000 . 6.000 4.664 4.516 4.942 . 0 0 "[ . 1]" 1
52 1 9 PRO QG 1 22 TRP HB3 4.000 . 6.000 4.896 4.143 5.371 . 0 0 "[ . 1]" 1
53 1 9 PRO HG2 1 15 TYR QD 4.000 . 7.000 4.143 3.601 4.988 . 0 0 "[ . 1]" 1
54 1 9 PRO HG2 1 15 TYR QE 3.000 . 6.000 3.109 2.337 4.275 . 0 0 "[ . 1]" 1
55 1 9 PRO HG3 1 15 TYR QD 4.000 . 7.000 5.109 4.355 5.948 . 0 0 "[ . 1]" 1
56 1 9 PRO HG3 1 15 TYR QE 3.000 . 6.000 3.969 3.006 5.420 . 0 0 "[ . 1]" 1
57 1 10 ARG H 1 10 ARG HB2 4.000 3.000 4.500 3.568 3.540 3.653 . 0 0 "[ . 1]" 1
58 1 10 ARG H 1 10 ARG HB3 2.000 . 2.700 2.793 2.700 2.861 0.161 4 0 "[ . 1]" 1
59 1 10 ARG H 1 11 ASP H 3.000 . 3.500 3.256 2.441 3.623 0.123 6 0 "[ . 1]" 1
60 1 10 ARG H 1 11 ASP HA 4.000 . 5.000 4.997 4.493 5.192 0.192 8 0 "[ . 1]" 1
61 1 10 ARG HA 1 10 ARG HB2 2.000 . 2.700 2.480 2.422 2.512 . 0 0 "[ . 1]" 1
62 1 10 ARG HA 1 10 ARG HB3 2.000 . 2.700 2.318 2.282 2.409 . 0 0 "[ . 1]" 1
63 1 10 ARG HA 1 11 ASP H 2.000 . 2.700 2.507 2.243 2.982 0.282 1 0 "[ . 1]" 1
64 1 10 ARG HA 1 13 GLN H 4.000 . 5.000 3.105 2.876 3.653 . 0 0 "[ . 1]" 1
65 1 10 ARG HB2 1 11 ASP H 3.000 . 4.000 4.181 4.119 4.312 0.312 4 0 "[ . 1]" 1
66 1 10 ARG HB3 1 11 ASP H 3.000 . 4.000 4.385 4.341 4.431 0.431 3 0 "[ . 1]" 1
67 1 11 ASP H 1 11 ASP HB2 4.000 3.000 4.500 3.526 2.918 3.710 0.082 2 0 "[ . 1]" 1
68 1 11 ASP H 1 11 ASP HB3 2.000 . 2.700 2.832 2.714 2.983 0.283 6 0 "[ . 1]" 1
69 1 11 ASP H 1 12 GLY H 3.000 . 3.500 3.197 2.265 3.603 0.103 5 0 "[ . 1]" 1
70 1 11 ASP H 1 13 GLN H 4.000 . 5.000 3.179 2.769 3.778 . 0 0 "[ . 1]" 1
71 1 11 ASP H 1 15 TYR QD 4.000 . 7.000 5.810 4.570 6.400 . 0 0 "[ . 1]" 1
72 1 11 ASP H 1 15 TYR QE 4.000 . 7.000 5.811 3.907 6.544 . 0 0 "[ . 1]" 1
73 1 11 ASP HA 1 11 ASP HB2 2.000 . 2.700 2.488 2.433 2.581 . 0 0 "[ . 1]" 1
74 1 11 ASP HA 1 11 ASP HB3 2.000 . 2.700 2.528 2.319 2.988 0.288 2 0 "[ . 1]" 1
75 1 11 ASP HA 1 13 GLN H 3.000 . 4.000 4.035 3.763 4.189 0.189 3 0 "[ . 1]" 1
76 1 11 ASP HB2 1 12 GLY H 4.000 . 5.000 4.055 2.711 4.628 . 0 0 "[ . 1]" 1
77 1 11 ASP HB3 1 12 GLY H 4.000 . 5.000 4.288 3.623 4.623 . 0 0 "[ . 1]" 1
78 1 12 GLY H 1 13 GLN H 3.000 . 3.500 2.157 1.964 2.495 0.036 9 0 "[ . 1]" 1
79 1 12 GLY HA2 1 13 GLN H 3.000 . 3.500 3.134 2.957 3.308 . 0 0 "[ . 1]" 1
80 1 12 GLY HA3 1 13 GLN H 3.000 . 3.500 3.324 3.221 3.408 . 0 0 "[ . 1]" 1
81 1 13 GLN H 1 13 GLN HB2 3.000 . 3.500 2.879 2.498 3.753 0.253 2 0 "[ . 1]" 1
82 1 13 GLN H 1 13 GLN HB3 3.000 . 3.500 3.686 3.481 3.787 0.287 7 0 "[ . 1]" 1
83 1 13 GLN H 1 14 ALA H 3.000 . 3.500 3.819 3.719 3.934 0.434 4 0 "[ . 1]" 1
84 1 13 GLN H 1 14 ALA MB 4.000 . 6.000 4.892 4.842 4.994 . 0 0 "[ . 1]" 1
85 1 13 GLN H 1 15 TYR QE 4.000 . 7.000 5.324 4.843 5.853 . 0 0 "[ . 1]" 1
86 1 13 GLN HA 1 13 GLN HB2 3.000 . 3.500 2.924 2.552 3.031 . 0 0 "[ . 1]" 1
87 1 13 GLN HA 1 13 GLN HB3 3.000 . 3.500 2.485 2.325 2.667 . 0 0 "[ . 1]" 1
88 1 13 GLN HA 1 14 ALA H 2.000 . 2.700 2.109 2.003 2.164 . 0 0 "[ . 1]" 1
89 1 13 GLN HA 1 14 ALA MB 4.000 . 6.000 3.903 3.767 3.984 . 0 0 "[ . 1]" 1
90 1 13 GLN HA 1 15 TYR QE 4.000 . 7.000 4.457 3.973 5.549 . 0 0 "[ . 1]" 1
91 1 13 GLN HA 1 24 LEU MD1 4.000 . 7.000 2.877 2.054 3.462 . 0 0 "[ . 1]" 1
92 1 13 GLN HA 1 24 LEU MD2 4.000 . 7.000 2.434 1.956 3.266 0.044 1 0 "[ . 1]" 1
93 1 13 GLN QB 1 14 ALA H 3.000 . 5.000 3.507 3.410 3.602 . 0 0 "[ . 1]" 1
94 1 13 GLN HB2 1 15 TYR QD 4.000 . 7.000 3.744 3.107 4.472 . 0 0 "[ . 1]" 1
95 1 13 GLN HB2 1 15 TYR QE 3.000 . 6.000 2.910 1.755 3.632 0.245 10 0 "[ . 1]" 1
96 1 13 GLN HB2 1 24 LEU MD1 3.000 . 5.000 3.684 2.776 4.102 . 0 0 "[ . 1]" 1
97 1 13 GLN HB2 1 24 LEU MD2 3.000 . 5.000 3.624 2.575 4.168 . 0 0 "[ . 1]" 1
98 1 13 GLN HB3 1 15 TYR QD 4.000 . 7.000 3.532 2.614 5.107 . 0 0 "[ . 1]" 1
99 1 13 GLN HB3 1 15 TYR QE 3.000 . 6.000 2.459 1.517 4.026 0.483 6 0 "[ . 1]" 1
100 1 13 GLN HB3 1 24 LEU MD1 3.000 . 5.000 2.647 1.929 3.193 0.071 9 0 "[ . 1]" 1
101 1 13 GLN HB3 1 24 LEU MD2 3.000 . 5.000 2.804 1.558 3.389 0.442 5 0 "[ . 1]" 1
102 1 13 GLN HG2 1 14 ALA H 4.000 . 5.000 4.845 4.555 5.155 0.155 4 0 "[ . 1]" 1
103 1 13 GLN HG2 1 24 LEU MD2 4.000 . 6.000 3.517 2.144 4.863 . 0 0 "[ . 1]" 1
104 1 13 GLN HG3 1 14 ALA H 4.000 . 5.000 4.798 3.969 5.116 0.116 1 0 "[ . 1]" 1
105 1 13 GLN HG3 1 24 LEU MD2 4.000 . 6.000 3.946 2.345 4.535 . 0 0 "[ . 1]" 1
106 1 14 ALA H 1 14 ALA HA 2.800 2.300 3.300 2.837 2.807 2.879 . 0 0 "[ . 1]" 1
107 1 14 ALA H 1 14 ALA MB 2.600 2.300 4.800 2.091 2.031 2.173 0.269 4 0 "[ . 1]" 1
108 1 14 ALA H 1 15 TYR H 4.300 4.000 5.000 4.381 4.180 4.569 . 0 0 "[ . 1]" 1
109 1 14 ALA H 1 15 TYR QD 4.000 . 7.400 4.259 3.891 5.184 . 0 0 "[ . 1]" 1
110 1 14 ALA H 1 15 TYR QE 4.000 . 7.400 5.101 4.802 5.957 . 0 0 "[ . 1]" 1
111 1 14 ALA H 1 24 LEU MD1 4.000 . 6.000 3.586 2.159 4.288 . 0 0 "[ . 1]" 1
112 1 14 ALA H 1 24 LEU MD2 4.000 . 6.000 2.537 1.787 3.991 0.213 1 0 "[ . 1]" 1
113 1 14 ALA H 1 25 LEU H 3.300 2.800 3.800 4.078 4.016 4.159 0.359 5 0 "[ . 1]" 1
114 1 14 ALA HA 1 15 TYR H 2.200 . 2.700 2.206 2.148 2.226 . 0 0 "[ . 1]" 1
115 1 14 ALA HA 1 15 TYR QD 3.000 . 5.600 3.978 3.568 4.487 . 0 0 "[ . 1]" 1
116 1 14 ALA MB 1 15 TYR H 3.200 2.900 5.500 3.385 3.048 3.540 . 0 0 "[ . 1]" 1
117 1 14 ALA MB 1 15 TYR HA 4.200 3.900 6.700 4.134 3.988 4.254 . 0 0 "[ . 1]" 1
118 1 14 ALA MB 1 15 TYR QD 4.000 . 8.400 4.369 4.095 4.941 . 0 0 "[ . 1]" 1
119 1 14 ALA MB 1 15 TYR QE 4.000 . 8.400 5.680 5.433 6.135 . 0 0 "[ . 1]" 1
120 1 14 ALA MB 1 24 LEU HA 4.000 . 6.000 4.186 3.947 4.549 . 0 0 "[ . 1]" 1
121 1 14 ALA MB 1 24 LEU MD1 4.000 . 7.000 4.297 2.815 4.830 . 0 0 "[ . 1]" 1
122 1 14 ALA MB 1 24 LEU MD2 4.000 . 7.000 3.288 2.620 4.826 . 0 0 "[ . 1]" 1
123 1 14 ALA MB 1 25 LEU H 4.000 . 6.000 3.004 2.810 3.339 . 0 0 "[ . 1]" 1
124 1 14 ALA MB 1 25 LEU MD1 4.000 . 7.000 3.458 3.052 3.907 . 0 0 "[ . 1]" 1
125 1 14 ALA MB 1 25 LEU MD2 4.000 . 7.000 1.980 1.590 2.346 0.410 6 0 "[ . 1]" 1
126 1 14 ALA O 1 25 LEU H 2.300 . 2.500 1.916 1.809 2.118 . 0 0 "[ . 1]" 1
127 1 14 ALA O 1 25 LEU N 3.300 2.800 3.500 2.785 2.703 2.889 0.097 3 0 "[ . 1]" 1
128 1 15 TYR H 1 15 TYR HA 2.800 2.300 3.300 2.922 2.886 2.939 . 0 0 "[ . 1]" 1
129 1 15 TYR H 1 15 TYR HB2 2.000 . 2.700 2.441 2.354 2.539 . 0 0 "[ . 1]" 1
130 1 15 TYR H 1 15 TYR HB3 4.000 3.000 4.500 3.632 3.587 3.675 . 0 0 "[ . 1]" 1
131 1 15 TYR H 1 15 TYR QD 3.000 . 6.000 3.026 2.634 3.329 . 0 0 "[ . 1]" 1
132 1 15 TYR HA 1 15 TYR HB2 4.000 3.000 4.500 3.003 2.993 3.011 0.007 3 0 "[ . 1]" 1
133 1 15 TYR HA 1 15 TYR HB3 2.000 . 2.700 2.604 2.581 2.629 . 0 0 "[ . 1]" 1
134 1 15 TYR HA 1 16 VAL H 2.200 . 2.700 2.087 2.059 2.127 . 0 0 "[ . 1]" 1
135 1 15 TYR HA 1 24 LEU HA 2.300 . 2.800 2.544 2.329 2.687 . 0 0 "[ . 1]" 1
136 1 15 TYR HA 1 24 LEU QD 4.000 . 7.300 3.559 3.147 3.789 . 0 0 "[ . 1]" 1
137 1 15 TYR HA 1 25 LEU H 3.200 2.700 3.700 3.472 3.146 3.748 0.048 7 0 "[ . 1]" 1
138 1 15 TYR HB2 1 16 VAL H 3.200 2.900 4.800 4.322 4.170 4.419 . 0 0 "[ . 1]" 1
139 1 15 TYR HB2 1 22 TRP HB2 4.000 . 5.000 5.203 5.158 5.272 0.272 10 0 "[ . 1]" 1
140 1 15 TYR HB2 1 22 TRP HE3 3.000 . 5.000 3.252 3.094 3.436 . 0 0 "[ . 1]" 1
141 1 15 TYR HB2 1 22 TRP HZ3 4.000 . 5.000 4.221 3.991 4.589 . 0 0 "[ . 1]" 1
142 1 15 TYR HB3 1 16 VAL H 3.200 2.900 4.800 3.282 3.010 3.466 . 0 0 "[ . 1]" 1
143 1 15 TYR QD 1 16 VAL H 4.000 . 7.400 4.021 3.715 4.366 . 0 0 "[ . 1]" 1
144 1 15 TYR QD 1 16 VAL HA 4.000 . 7.100 5.929 5.853 6.050 . 0 0 "[ . 1]" 1
145 1 15 TYR QD 1 16 VAL QG 4.000 . 8.400 4.736 4.312 4.951 . 0 0 "[ . 1]" 1
146 1 15 TYR QD 1 22 TRP HA 3.000 . 6.000 3.469 3.075 3.900 . 0 0 "[ . 1]" 1
147 1 15 TYR QD 1 22 TRP HB2 3.000 . 6.000 2.839 2.582 3.581 . 0 0 "[ . 1]" 1
148 1 15 TYR QD 1 22 TRP HE3 3.000 . 6.000 3.427 3.174 3.623 . 0 0 "[ . 1]" 1
149 1 15 TYR QD 1 23 VAL HA 3.000 . 6.000 3.704 2.623 4.188 . 0 0 "[ . 1]" 1
150 1 15 TYR QD 1 23 VAL MG1 4.000 . 7.000 4.846 4.121 5.214 . 0 0 "[ . 1]" 1
151 1 15 TYR QD 1 23 VAL MG2 3.000 . 6.000 4.346 3.401 4.773 . 0 0 "[ . 1]" 1
152 1 15 TYR QD 1 24 LEU H 3.000 . 6.000 3.862 3.259 4.360 . 0 0 "[ . 1]" 1
153 1 15 TYR QD 1 24 LEU HA 3.000 . 6.000 2.465 1.820 3.680 0.180 1 0 "[ . 1]" 1
154 1 15 TYR QD 1 24 LEU HB2 3.000 . 6.000 3.852 3.357 4.596 . 0 0 "[ . 1]" 1
155 1 15 TYR QD 1 24 LEU HB3 3.000 . 6.000 4.836 4.297 5.633 . 0 0 "[ . 1]" 1
156 1 15 TYR QD 1 24 LEU MD1 4.000 . 8.000 4.120 1.806 4.887 0.194 9 0 "[ . 1]" 1
157 1 15 TYR QD 1 24 LEU MD2 4.000 . 8.000 3.268 2.891 4.171 . 0 0 "[ . 1]" 1
158 1 15 TYR QD 1 24 LEU HG 3.000 . 6.000 3.720 2.823 5.717 . 0 0 "[ . 1]" 1
159 1 15 TYR QE 1 22 TRP HB2 3.000 . 6.000 3.600 3.374 4.040 . 0 0 "[ . 1]" 1
160 1 15 TYR QE 1 23 VAL HA 3.000 . 6.000 3.649 2.677 4.204 . 0 0 "[ . 1]" 1
161 1 15 TYR QE 1 23 VAL MG1 4.000 . 7.000 4.817 4.177 5.160 . 0 0 "[ . 1]" 1
162 1 15 TYR QE 1 23 VAL MG2 4.000 . 7.000 5.277 4.745 5.510 . 0 0 "[ . 1]" 1
163 1 15 TYR QE 1 24 LEU H 3.000 . 6.000 3.454 2.875 3.986 . 0 0 "[ . 1]" 1
164 1 15 TYR QE 1 24 LEU HA 3.000 . 6.000 3.266 2.908 4.075 . 0 0 "[ . 1]" 1
165 1 15 TYR QE 1 24 LEU HB2 3.000 . 6.000 2.616 1.980 3.676 0.020 1 0 "[ . 1]" 1
166 1 15 TYR QE 1 24 LEU HB3 3.000 . 6.000 4.105 3.586 5.143 . 0 0 "[ . 1]" 1
167 1 15 TYR QE 1 24 LEU MD1 4.000 . 8.000 3.246 1.793 4.767 0.207 9 0 "[ . 1]" 1
168 1 15 TYR QE 1 24 LEU MD2 4.000 . 8.000 3.217 2.619 3.686 . 0 0 "[ . 1]" 1
169 1 15 TYR QE 1 24 LEU HG 3.000 . 6.000 2.793 1.749 4.782 0.251 7 0 "[ . 1]" 1
170 1 16 VAL H 1 16 VAL HB 2.600 2.300 3.800 2.918 2.770 3.354 . 0 0 "[ . 1]" 1
171 1 16 VAL H 1 23 VAL O 2.300 . 2.500 1.844 1.787 1.988 0.013 1 0 "[ . 1]" 1
172 1 16 VAL HA 1 17 ARG H 2.200 . 2.700 2.347 2.259 2.501 . 0 0 "[ . 1]" 1
173 1 16 VAL HA 1 22 TRP HE3 4.000 . 5.000 4.135 3.275 4.473 . 0 0 "[ . 1]" 1
174 1 16 VAL HB 1 17 ARG H 3.200 2.900 3.700 3.746 3.712 3.782 0.082 8 0 "[ . 1]" 1
175 1 16 VAL HB 1 28 PHE QE 4.000 . 7.000 5.078 4.781 5.279 . 0 0 "[ . 1]" 1
176 1 16 VAL QG 1 23 VAL HB 4.000 . 7.300 2.815 2.407 4.048 . 0 0 "[ . 1]" 1
177 1 16 VAL QG 1 28 PHE QD 4.000 . 8.400 3.917 3.627 4.310 . 0 0 "[ . 1]" 1
178 1 16 VAL QG 1 28 PHE QE 4.000 . 8.400 2.890 2.354 3.091 . 0 0 "[ . 1]" 1
179 1 16 VAL MG1 1 17 ARG H 4.000 . 6.000 3.615 3.139 4.020 . 0 0 "[ . 1]" 1
180 1 16 VAL MG1 1 17 ARG HA 4.000 . 6.000 4.386 4.167 4.642 . 0 0 "[ . 1]" 1
181 1 16 VAL MG1 1 18 LYS H 4.000 . 6.000 4.683 4.351 4.794 . 0 0 "[ . 1]" 1
182 1 16 VAL MG1 1 18 LYS QE 4.000 . 7.000 3.395 2.503 4.067 . 0 0 "[ . 1]" 1
183 1 16 VAL MG2 1 17 ARG H 4.000 . 6.000 1.880 1.635 2.016 0.365 3 0 "[ . 1]" 1
184 1 16 VAL MG2 1 17 ARG HA 4.000 . 6.000 3.854 3.694 3.987 . 0 0 "[ . 1]" 1
185 1 16 VAL MG2 1 18 LYS H 4.000 . 6.000 4.596 4.163 4.855 . 0 0 "[ . 1]" 1
186 1 16 VAL MG2 1 18 LYS QE 4.000 . 7.000 4.160 2.216 4.995 . 0 0 "[ . 1]" 1
187 1 16 VAL N 1 23 VAL O 3.300 2.800 3.500 2.737 2.694 2.884 0.106 1 0 "[ . 1]" 1
188 1 16 VAL O 1 23 VAL H 2.300 . 2.500 2.534 2.246 2.634 0.134 1 0 "[ . 1]" 1
189 1 16 VAL O 1 23 VAL N 3.300 2.800 3.500 3.468 3.193 3.568 0.068 1 0 "[ . 1]" 1
190 1 17 ARG H 1 17 ARG HG2 2.000 . 5.000 3.335 1.987 4.662 0.013 6 0 "[ . 1]" 1
191 1 17 ARG H 1 17 ARG HG3 3.000 . 5.000 2.746 2.264 4.382 . 0 0 "[ . 1]" 1
192 1 17 ARG H 1 18 LYS H 4.300 4.000 5.000 4.463 4.377 4.527 . 0 0 "[ . 1]" 1
193 1 17 ARG H 1 18 LYS HA 4.700 4.400 9.000 5.379 5.242 5.479 . 0 0 "[ . 1]" 1
194 1 17 ARG H 1 22 TRP HE3 4.000 . 5.000 4.701 3.951 4.895 . 0 0 "[ . 1]" 1
195 1 17 ARG H 1 22 TRP HZ3 3.000 . 5.000 3.386 2.800 3.852 . 0 0 "[ . 1]" 1
196 1 17 ARG HA 1 18 LYS H 2.200 . 2.700 2.088 2.044 2.151 . 0 0 "[ . 1]" 1
197 1 17 ARG HA 1 22 TRP HE3 3.000 . 5.000 3.542 3.445 3.726 . 0 0 "[ . 1]" 1
198 1 17 ARG QB 1 18 LYS H 3.000 . 5.000 3.233 2.991 3.835 . 0 0 "[ . 1]" 1
199 1 17 ARG QB 1 18 LYS HA 4.200 3.900 6.700 4.206 4.035 4.617 . 0 0 "[ . 1]" 1
200 1 17 ARG QD 1 18 LYS H 4.000 . 6.000 4.955 2.280 5.489 . 0 0 "[ . 1]" 1
201 1 17 ARG QG 1 18 LYS H 4.000 . 6.000 4.070 3.416 4.396 . 0 0 "[ . 1]" 1
202 1 18 LYS H 1 18 LYS QB 2.600 2.300 4.800 2.520 2.387 2.610 . 0 0 "[ . 1]" 1
203 1 18 LYS H 1 18 LYS QD 4.000 . 6.000 4.318 3.238 5.023 . 0 0 "[ . 1]" 1
204 1 18 LYS H 1 19 ASP H 4.000 . 4.500 3.985 2.481 4.484 . 0 0 "[ . 1]" 1
205 1 18 LYS H 1 21 GLU H 3.000 2.800 3.300 3.213 2.793 3.414 0.114 2 0 "[ . 1]" 1
206 1 18 LYS H 1 21 GLU O 2.300 . 2.500 2.233 1.782 2.533 0.033 2 0 "[ . 1]" 1
207 1 18 LYS H 1 22 TRP HA 3.000 . 5.000 3.880 3.669 4.109 . 0 0 "[ . 1]" 1
208 1 18 LYS HA 1 19 ASP H 3.000 . 3.500 2.616 2.230 2.767 . 0 0 "[ . 1]" 1
209 1 18 LYS HA 1 20 GLY H 3.000 . 5.000 4.696 3.691 5.170 0.170 1 0 "[ . 1]" 1
210 1 18 LYS HA 1 21 GLU H 4.000 3.700 4.700 4.471 4.158 4.627 . 0 0 "[ . 1]" 1
211 1 18 LYS HA 1 21 GLU QG 4.000 . 6.500 5.797 5.533 5.924 . 0 0 "[ . 1]" 1
212 1 18 LYS QB 1 23 VAL MG1 4.000 . 7.000 3.738 2.571 4.325 . 0 0 "[ . 1]" 1
213 1 18 LYS QB 1 23 VAL MG2 4.000 . 7.000 2.405 1.844 2.994 0.156 3 0 "[ . 1]" 1
214 1 18 LYS HG2 1 19 ASP H 4.000 . 5.000 4.349 3.494 5.351 0.351 7 0 "[ . 1]" 1
215 1 18 LYS HG3 1 19 ASP H 4.000 . 5.000 3.933 2.031 4.802 . 0 0 "[ . 1]" 1
216 1 18 LYS N 1 21 GLU O 3.300 2.800 3.500 3.027 2.763 3.229 0.037 6 0 "[ . 1]" 1
217 1 18 LYS O 1 21 GLU H 2.300 . 2.500 2.458 2.171 2.672 0.172 10 0 "[ . 1]" 1
218 1 18 LYS O 1 21 GLU N 3.300 2.800 3.500 3.382 3.154 3.529 0.029 10 0 "[ . 1]" 1
219 1 19 ASP H 1 19 ASP HA 2.700 2.400 3.000 2.649 2.246 2.843 0.154 7 0 "[ . 1]" 1
220 1 19 ASP H 1 19 ASP QB 2.000 . 4.400 2.942 2.315 3.215 . 0 0 "[ . 1]" 1
221 1 19 ASP H 1 20 GLY H 4.000 . 4.500 3.584 2.605 4.139 . 0 0 "[ . 1]" 1
222 1 19 ASP H 1 21 GLU H 4.000 . 6.000 3.883 3.759 4.151 . 0 0 "[ . 1]" 1
223 1 19 ASP HA 1 20 GLY H 2.200 . 3.000 2.464 1.916 3.356 0.356 10 0 "[ . 1]" 1
224 1 19 ASP HA 1 20 GLY QA 4.300 4.000 6.300 3.884 3.714 4.133 0.286 2 0 "[ . 1]" 1
225 1 19 ASP HA 1 21 GLU H 4.000 . 4.500 4.112 3.651 4.810 0.310 8 0 "[ . 1]" 1
226 1 19 ASP QB 1 20 GLY HA2 4.500 4.500 9.500 4.797 4.386 4.965 0.114 7 0 "[ . 1]" 1
227 1 19 ASP QB 1 20 GLY HA3 4.500 4.500 9.500 4.089 3.964 4.194 0.536 6 2 "[ .+ - 1]" 1
228 1 19 ASP HB2 1 20 GLY H 3.600 3.300 4.600 3.612 3.138 3.946 0.162 10 0 "[ . 1]" 1
229 1 19 ASP HB3 1 20 GLY H 3.600 3.300 4.600 3.812 3.564 3.998 . 0 0 "[ . 1]" 1
230 1 20 GLY H 1 20 GLY HA2 2.000 . 2.700 2.468 2.277 2.857 0.157 7 0 "[ . 1]" 1
231 1 20 GLY H 1 20 GLY HA3 2.000 . 2.700 2.776 2.647 2.875 0.175 6 0 "[ . 1]" 1
232 1 20 GLY H 1 21 GLU H 2.400 2.100 2.700 2.390 1.688 2.800 0.412 7 0 "[ . 1]" 1
233 1 20 GLY HA2 1 21 GLU H 3.200 2.900 3.600 3.221 3.048 3.452 . 0 0 "[ . 1]" 1
234 1 20 GLY HA3 1 21 GLU H 3.200 2.900 3.600 3.341 3.037 3.476 . 0 0 "[ . 1]" 1
235 1 21 GLU H 1 21 GLU HA 2.800 2.300 3.300 2.948 2.933 2.964 . 0 0 "[ . 1]" 1
236 1 21 GLU H 1 21 GLU HB2 2.000 . 2.700 2.605 2.502 2.720 0.020 6 0 "[ . 1]" 1
237 1 21 GLU H 1 21 GLU HB3 4.000 3.000 4.500 3.737 3.683 3.784 . 0 0 "[ . 1]" 1
238 1 21 GLU H 1 22 TRP H 4.300 4.000 5.000 4.486 4.434 4.553 . 0 0 "[ . 1]" 1
239 1 21 GLU H 1 23 VAL MG2 4.000 . 6.000 4.800 4.606 4.972 . 0 0 "[ . 1]" 1
240 1 21 GLU HA 1 21 GLU HB2 4.000 3.000 4.500 3.014 3.003 3.025 . 0 0 "[ . 1]" 1
241 1 21 GLU HA 1 21 GLU HB3 2.000 . 2.700 2.481 2.354 2.571 . 0 0 "[ . 1]" 1
242 1 21 GLU HA 1 22 TRP H 2.200 . 2.700 2.217 2.149 2.288 . 0 0 "[ . 1]" 1
243 1 21 GLU HA 1 22 TRP HB2 4.000 3.700 5.000 4.453 4.309 4.624 . 0 0 "[ . 1]" 1
244 1 21 GLU HA 1 22 TRP HB3 4.500 4.000 6.500 5.692 5.596 5.764 . 0 0 "[ . 1]" 1
245 1 21 GLU HA 1 22 TRP HD1 4.000 . 5.000 5.001 4.857 5.072 0.072 9 0 "[ . 1]" 1
246 1 21 GLU HB2 1 22 TRP H 4.000 . 5.000 3.915 3.720 4.080 . 0 0 "[ . 1]" 1
247 1 21 GLU HB2 1 23 VAL MG1 4.000 . 6.000 4.091 2.717 4.701 . 0 0 "[ . 1]" 1
248 1 21 GLU HB2 1 23 VAL MG2 4.000 . 6.000 3.553 3.244 3.919 . 0 0 "[ . 1]" 1
249 1 21 GLU HB3 1 22 TRP H 3.000 . 3.500 2.854 2.713 3.058 . 0 0 "[ . 1]" 1
250 1 21 GLU HG2 1 22 TRP H 4.000 . 5.000 4.686 4.255 4.965 . 0 0 "[ . 1]" 1
251 1 21 GLU HG3 1 22 TRP H 4.000 . 5.000 5.051 5.004 5.131 0.131 6 0 "[ . 1]" 1
252 1 22 TRP H 1 22 TRP HA 2.800 2.300 3.300 2.947 2.926 2.958 . 0 0 "[ . 1]" 1
253 1 22 TRP H 1 22 TRP HB2 2.000 . 2.700 2.470 2.396 2.513 . 0 0 "[ . 1]" 1
254 1 22 TRP H 1 22 TRP HB3 4.000 3.000 4.500 3.652 3.603 3.676 . 0 0 "[ . 1]" 1
255 1 22 TRP H 1 22 TRP HD1 3.000 . 5.000 3.953 3.521 4.145 . 0 0 "[ . 1]" 1
256 1 22 TRP H 1 22 TRP HE3 4.000 . 5.000 4.977 4.827 5.040 0.040 3 0 "[ . 1]" 1
257 1 22 TRP H 1 23 VAL HA 4.700 4.400 9.200 4.994 4.869 5.159 . 0 0 "[ . 1]" 1
258 1 22 TRP HA 1 22 TRP HB2 4.000 3.000 4.500 3.021 3.011 3.032 . 0 0 "[ . 1]" 1
259 1 22 TRP HA 1 22 TRP HB3 2.000 . 2.700 2.591 2.545 2.606 . 0 0 "[ . 1]" 1
260 1 22 TRP HA 1 22 TRP HE3 3.000 . 5.000 2.190 1.972 2.387 0.028 1 0 "[ . 1]" 1
261 1 22 TRP HA 1 23 VAL H 2.200 . 2.700 2.072 1.928 2.151 . 0 0 "[ . 1]" 1
262 1 22 TRP HA 1 23 VAL HB 4.000 3.700 5.000 5.195 5.079 5.306 0.306 6 0 "[ . 1]" 1
263 1 22 TRP HA 1 23 VAL QG 3.000 . 5.300 2.754 2.605 2.891 . 0 0 "[ . 1]" 1
264 1 22 TRP HB2 1 23 VAL HA 4.200 3.900 5.200 5.049 4.962 5.130 . 0 0 "[ . 1]" 1
265 1 22 TRP HB3 1 23 VAL HA 4.200 3.900 7.200 4.432 4.290 4.545 . 0 0 "[ . 1]" 1
266 1 22 TRP HZ3 1 23 VAL QG 4.000 . 7.300 4.907 4.837 5.126 . 0 0 "[ . 1]" 1
267 1 23 VAL H 1 23 VAL HA 2.800 2.300 3.300 2.948 2.926 2.966 . 0 0 "[ . 1]" 1
268 1 23 VAL H 1 23 VAL HB 2.600 2.300 3.800 3.386 3.208 3.621 . 0 0 "[ . 1]" 1
269 1 23 VAL HA 1 24 LEU H 2.200 . 2.700 2.224 2.163 2.323 . 0 0 "[ . 1]" 1
270 1 23 VAL HA 1 24 LEU HB2 4.000 . 5.000 4.187 4.023 4.439 . 0 0 "[ . 1]" 1
271 1 23 VAL HA 1 24 LEU HB3 4.000 . 5.000 5.033 4.707 5.106 0.106 8 0 "[ . 1]" 1
272 1 23 VAL HB 1 24 LEU H 3.200 2.900 3.700 3.202 2.852 3.474 0.048 6 0 "[ . 1]" 1
273 1 23 VAL QG 1 24 LEU H 4.000 . 7.300 3.012 2.845 3.377 . 0 0 "[ . 1]" 1
274 1 23 VAL MG1 1 28 PHE QD 4.000 . 8.000 5.789 5.094 6.099 . 0 0 "[ . 1]" 1
275 1 23 VAL MG1 1 28 PHE QE 3.000 . 6.000 4.021 3.174 4.409 . 0 0 "[ . 1]" 1
276 1 24 LEU H 1 24 LEU HA 2.800 2.300 3.300 2.856 2.819 2.872 . 0 0 "[ . 1]" 1
277 1 24 LEU H 1 24 LEU HB2 2.000 . 2.700 2.191 1.985 2.568 0.015 5 0 "[ . 1]" 1
278 1 24 LEU H 1 24 LEU HB3 2.000 . 2.700 2.814 2.452 2.914 0.214 7 0 "[ . 1]" 1
279 1 24 LEU H 1 25 LEU H 4.300 4.000 5.000 4.574 4.537 4.639 . 0 0 "[ . 1]" 1
280 1 24 LEU H 1 25 LEU HA 4.700 4.400 5.000 5.174 5.131 5.217 0.217 6 0 "[ . 1]" 1
281 1 24 LEU HA 1 24 LEU HB2 2.000 . 2.700 2.678 2.481 2.748 0.048 7 0 "[ . 1]" 1
282 1 24 LEU HA 1 24 LEU HB3 3.000 . 3.500 2.958 2.923 3.025 . 0 0 "[ . 1]" 1
283 1 24 LEU HA 1 24 LEU MD1 4.000 . 6.000 3.266 1.656 3.803 0.344 6 0 "[ . 1]" 1
284 1 24 LEU HA 1 24 LEU MD2 4.000 . 6.000 2.286 1.819 3.746 0.181 10 0 "[ . 1]" 1
285 1 24 LEU HA 1 25 LEU H 2.200 . 2.700 2.260 2.218 2.360 . 0 0 "[ . 1]" 1
286 1 24 LEU QB 1 25 LEU H 3.200 2.900 5.500 3.594 3.475 3.675 . 0 0 "[ . 1]" 1
287 1 24 LEU QB 1 25 LEU HA 4.200 3.900 6.700 4.364 4.216 4.750 . 0 0 "[ . 1]" 1
288 1 24 LEU QB 1 27 THR HB 4.000 . 6.000 4.508 3.608 5.100 . 0 0 "[ . 1]" 1
289 1 24 LEU HB2 1 24 LEU MD1 3.000 . 4.600 2.597 2.383 3.194 . 0 0 "[ . 1]" 1
290 1 24 LEU HB2 1 24 LEU MD2 3.000 . 4.600 2.892 2.091 3.201 . 0 0 "[ . 1]" 1
291 1 24 LEU MD1 1 25 LEU H 4.000 . 6.000 3.689 1.954 4.537 0.046 6 0 "[ . 1]" 1
292 1 24 LEU MD1 1 26 SER H 4.000 . 7.000 3.750 2.499 4.561 . 0 0 "[ . 1]" 1
293 1 24 LEU MD1 1 27 THR MG 4.000 . 6.000 3.014 2.044 4.135 . 0 0 "[ . 1]" 1
294 1 24 LEU MD2 1 25 LEU H 4.000 . 6.000 2.479 1.649 4.205 0.351 4 0 "[ . 1]" 1
295 1 24 LEU MD2 1 27 THR MG 4.000 . 6.000 3.199 1.914 4.050 0.086 9 0 "[ . 1]" 1
296 1 24 LEU HG 1 25 LEU H 4.000 . 5.000 4.002 2.745 4.932 . 0 0 "[ . 1]" 1
297 1 25 LEU H 1 25 LEU HA 2.800 2.300 3.300 2.937 2.886 2.955 . 0 0 "[ . 1]" 1
298 1 25 LEU H 1 25 LEU MD1 3.000 . 4.600 3.998 3.936 4.058 . 0 0 "[ . 1]" 1
299 1 25 LEU H 1 25 LEU MD2 3.000 . 4.600 3.135 2.983 3.270 . 0 0 "[ . 1]" 1
300 1 25 LEU H 1 25 LEU HG 2.000 . 2.700 2.593 2.486 2.746 0.046 6 0 "[ . 1]" 1
301 1 25 LEU H 1 26 SER H 3.000 . 4.500 2.067 1.929 2.400 0.071 10 0 "[ . 1]" 1
302 1 25 LEU HA 1 25 LEU HB2 3.000 . 3.500 2.297 2.287 2.317 . 0 0 "[ . 1]" 1
303 1 25 LEU HA 1 25 LEU HB3 3.000 . 3.500 2.579 2.547 2.615 . 0 0 "[ . 1]" 1
304 1 25 LEU HA 1 25 LEU HG 3.000 . 3.500 3.589 3.561 3.617 0.117 6 0 "[ . 1]" 1
305 1 25 LEU HA 1 28 PHE HB3 4.000 . 6.000 4.871 4.603 5.144 . 0 0 "[ . 1]" 1
306 1 25 LEU HA 1 28 PHE QD 3.000 . 6.000 2.920 2.285 3.584 . 0 0 "[ . 1]" 1
307 1 25 LEU HA 1 28 PHE QE 4.000 . 7.000 3.108 2.327 3.705 . 0 0 "[ . 1]" 1
308 1 25 LEU HB2 1 26 SER H 3.000 . 4.500 4.115 4.091 4.134 . 0 0 "[ . 1]" 1
309 1 25 LEU HB2 1 28 PHE QD 3.000 . 6.000 2.905 2.249 3.544 . 0 0 "[ . 1]" 1
310 1 25 LEU HB2 1 28 PHE QE 3.000 . 6.000 3.697 3.064 4.108 . 0 0 "[ . 1]" 1
311 1 25 LEU HB3 1 26 SER H 3.000 . 3.500 3.752 3.701 3.810 0.310 10 0 "[ . 1]" 1
312 1 25 LEU HB3 1 28 PHE QD 3.000 . 6.000 4.268 3.703 4.981 . 0 0 "[ . 1]" 1
313 1 25 LEU HB3 1 28 PHE QE 3.000 . 6.000 4.213 3.532 4.961 . 0 0 "[ . 1]" 1
314 1 25 LEU QD 1 27 THR H 4.000 . 8.300 4.548 4.462 4.638 . 0 0 "[ . 1]" 1
315 1 25 LEU QD 1 27 THR HA 4.000 . 8.300 6.002 5.885 6.147 . 0 0 "[ . 1]" 1
316 1 25 LEU QD 1 28 PHE HB2 3.000 . 7.400 3.293 3.086 3.507 . 0 0 "[ . 1]" 1
317 1 25 LEU QD 1 28 PHE HB3 3.000 . 7.400 4.645 4.471 4.868 . 0 0 "[ . 1]" 1
318 1 25 LEU QD 1 28 PHE QD 3.000 . 7.400 3.538 2.963 3.898 . 0 0 "[ . 1]" 1
319 1 25 LEU QD 1 28 PHE QE 3.000 . 7.400 4.562 4.154 4.773 . 0 0 "[ . 1]" 1
320 1 25 LEU MD1 1 26 SER H 3.000 . 5.000 3.312 3.192 3.407 . 0 0 "[ . 1]" 1
321 1 25 LEU MD1 1 26 SER HB3 4.000 . 6.000 4.185 4.058 4.357 . 0 0 "[ . 1]" 1
322 1 25 LEU MD2 1 26 SER H 3.000 . 5.000 3.636 3.440 3.720 . 0 0 "[ . 1]" 1
323 1 25 LEU MD2 1 26 SER HB3 4.000 . 6.000 4.787 4.559 4.912 . 0 0 "[ . 1]" 1
324 1 25 LEU HG 1 26 SER H 3.000 . 4.000 2.083 1.984 2.129 0.016 4 0 "[ . 1]" 1
325 1 25 LEU HG 1 28 PHE QD 3.000 . 6.000 5.281 4.510 5.740 . 0 0 "[ . 1]" 1
326 1 26 SER H 1 26 SER HB2 4.000 3.000 4.500 3.616 3.578 3.645 . 0 0 "[ . 1]" 1
327 1 26 SER H 1 26 SER HB3 2.000 . 2.700 2.614 2.557 2.691 . 0 0 "[ . 1]" 1
328 1 26 SER H 1 27 THR H 3.000 . 3.500 2.850 2.734 3.017 . 0 0 "[ . 1]" 1
329 1 26 SER HA 1 26 SER HB2 2.000 . 2.700 2.529 2.498 2.575 . 0 0 "[ . 1]" 1
330 1 26 SER HA 1 26 SER HB3 2.000 . 2.700 2.380 2.342 2.408 . 0 0 "[ . 1]" 1
331 1 26 SER HA 1 27 THR H 3.000 . 3.500 3.450 3.426 3.483 . 0 0 "[ . 1]" 1
332 1 26 SER HA 1 27 THR MG 4.000 . 6.000 4.875 4.689 4.992 . 0 0 "[ . 1]" 1
333 1 26 SER HA 1 28 PHE H 4.000 . 5.000 4.140 3.949 4.320 . 0 0 "[ . 1]" 1
334 1 26 SER HB2 1 27 THR H 3.000 . 3.500 3.331 3.241 3.411 . 0 0 "[ . 1]" 1
335 1 26 SER HB2 1 27 THR HA 3.000 . 4.000 4.146 4.087 4.197 0.197 1 0 "[ . 1]" 1
336 1 26 SER HB3 1 27 THR H 3.000 . 3.500 3.758 3.690 3.814 0.314 5 0 "[ . 1]" 1
337 1 27 THR H 1 27 THR HB 3.000 . 3.500 2.945 2.270 3.528 0.028 6 0 "[ . 1]" 1
338 1 27 THR H 1 27 THR MG 3.000 . 5.000 2.169 1.889 2.449 0.111 6 0 "[ . 1]" 1
339 1 27 THR H 1 28 PHE H 3.000 . 3.500 2.773 2.712 2.851 . 0 0 "[ . 1]" 1
340 1 27 THR H 1 28 PHE QD 4.000 . 7.100 4.716 4.491 5.046 . 0 0 "[ . 1]" 1
341 1 27 THR HA 1 27 THR MG 3.000 . 5.000 2.780 2.277 3.229 . 0 0 "[ . 1]" 1
342 1 27 THR HA 1 28 PHE H 3.000 . 3.500 3.468 3.414 3.494 . 0 0 "[ . 1]" 1
343 1 27 THR HA 1 29 LEU H 4.000 . 5.000 4.299 3.649 4.906 . 0 0 "[ . 1]" 1
344 1 27 THR HB 1 28 PHE H 3.000 . 3.500 3.787 3.664 3.878 0.378 4 0 "[ . 1]" 1
345 1 27 THR HB 1 28 PHE QE 4.000 3.000 6.500 5.186 4.471 5.931 . 0 0 "[ . 1]" 1
346 1 27 THR MG 1 28 PHE H 4.000 . 6.000 2.964 1.655 4.138 0.345 5 0 "[ . 1]" 1
347 1 27 THR MG 1 28 PHE QD 4.000 3.000 7.500 3.535 2.042 4.755 0.958 8 3 "[ * - + 1]" 1
348 1 27 THR MG 1 28 PHE QE 4.000 3.000 7.500 3.903 2.626 5.016 0.374 3 0 "[ . 1]" 1
349 1 28 PHE H 1 28 PHE HB2 2.000 . 2.700 2.547 2.461 2.636 . 0 0 "[ . 1]" 1
350 1 28 PHE H 1 28 PHE HB3 4.000 3.000 4.500 3.608 3.594 3.639 . 0 0 "[ . 1]" 1
351 1 28 PHE H 1 28 PHE QD 3.000 . 5.500 2.722 2.374 3.153 . 0 0 "[ . 1]" 1
352 1 28 PHE H 1 29 LEU H 3.000 . 3.500 2.757 2.440 2.962 . 0 0 "[ . 1]" 1
353 1 28 PHE H 1 29 LEU QB 4.000 . 5.500 4.799 4.498 5.085 . 0 0 "[ . 1]" 1
354 1 28 PHE HA 1 28 PHE HB2 4.000 3.000 4.500 3.023 3.017 3.031 . 0 0 "[ . 1]" 1
355 1 28 PHE HA 1 28 PHE HB3 2.000 . 2.700 2.470 2.442 2.522 . 0 0 "[ . 1]" 1
356 1 28 PHE HA 1 29 LEU H 3.000 . 3.500 3.498 3.402 3.566 0.066 7 0 "[ . 1]" 1
357 1 28 PHE HA 1 29 LEU QB 4.000 . 6.000 5.057 4.443 5.389 . 0 0 "[ . 1]" 1
358 1 28 PHE HB2 1 29 LEU H 4.000 . 5.000 2.672 2.101 3.288 . 0 0 "[ . 1]" 1
359 1 28 PHE HB2 1 29 LEU QD 4.000 . 7.300 3.841 2.255 4.900 . 0 0 "[ . 1]" 1
360 1 28 PHE HB3 1 29 LEU H 4.000 . 5.000 3.675 3.169 4.173 . 0 0 "[ . 1]" 1
361 1 28 PHE HB3 1 29 LEU QD 4.000 . 7.300 4.190 2.911 5.054 . 0 0 "[ . 1]" 1
362 1 28 PHE QD 1 29 LEU HA 4.000 . 7.100 5.911 5.794 6.001 . 0 0 "[ . 1]" 1
363 1 29 LEU HA 1 29 LEU QD 3.000 . 6.300 2.472 1.863 3.380 0.137 4 0 "[ . 1]" 1
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