NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
567340 |
2me2   |
19513 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2me2
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 436
_Distance_constraint_stats_list.Viol_count 430
_Distance_constraint_stats_list.Viol_total 431.929
_Distance_constraint_stats_list.Viol_max 0.380
_Distance_constraint_stats_list.Viol_rms 0.0434
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0099
_Distance_constraint_stats_list.Viol_average_violations_only 0.1004
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 LYS 0.000 0.000 . 0 "[ . 1]"
1 3 ASP 0.000 0.000 . 0 "[ . 1]"
1 4 LEU 1.828 0.143 9 0 "[ . 1]"
1 5 LEU 5.807 0.369 4 0 "[ . 1]"
1 6 ALA 5.498 0.369 4 0 "[ . 1]"
1 7 LEU 2.911 0.190 10 0 "[ . 1]"
1 8 ASP 0.595 0.072 8 0 "[ . 1]"
1 9 SER 0.420 0.068 1 0 "[ . 1]"
1 10 TRP 7.107 0.352 1 0 "[ . 1]"
1 11 LYS 1.522 0.092 4 0 "[ . 1]"
1 12 ASN 0.013 0.013 4 0 "[ . 1]"
1 13 LEU 0.915 0.069 1 0 "[ . 1]"
1 14 TRP 2.197 0.138 1 0 "[ . 1]"
1 15 SER 0.013 0.013 4 0 "[ . 1]"
1 16 TRP 0.782 0.069 1 0 "[ . 1]"
1 17 PHE 2.518 0.189 7 0 "[ . 1]"
1 18 SER 2.542 0.189 7 0 "[ . 1]"
1 19 ILE 4.801 0.238 2 0 "[ . 1]"
1 20 THR 1.214 0.110 9 0 "[ . 1]"
1 21 ASN 1.294 0.110 9 0 "[ . 1]"
1 22 TRP 12.280 0.380 1 0 "[ . 1]"
1 23 LEU 1.605 0.107 2 0 "[ . 1]"
1 24 TRP 0.635 0.072 10 0 "[ . 1]"
1 25 TYR 0.704 0.053 8 0 "[ . 1]"
1 26 ILE 5.522 0.312 4 0 "[ . 1]"
1 27 LYS 1.635 0.128 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 2 LYS HA 1 3 ASP H 0.000 . 3.170 2.656 2.222 2.922 . 0 0 "[ . 1]" 1
2 1 3 ASP H 1 3 ASP HB2 0.000 . 3.730 2.181 2.075 2.306 . 0 0 "[ . 1]" 1
3 1 3 ASP H 1 3 ASP QB 0.000 . 3.530 2.155 2.058 2.278 . 0 0 "[ . 1]" 1
4 1 3 ASP H 1 3 ASP HB3 0.000 . 3.730 3.429 2.835 3.548 . 0 0 "[ . 1]" 1
5 1 3 ASP HA 1 4 LEU H 0.000 . 2.860 2.523 2.369 2.677 . 0 0 "[ . 1]" 1
6 1 3 ASP HA 1 5 LEU H 0.000 . 4.660 4.254 4.090 4.415 . 0 0 "[ . 1]" 1
7 1 3 ASP QB 1 5 LEU H 0.000 . 4.580 2.504 2.374 2.593 . 0 0 "[ . 1]" 1
8 1 3 ASP QB 1 6 ALA MB 0.000 . 4.820 2.563 2.164 3.064 . 0 0 "[ . 1]" 1
9 1 3 ASP HB2 1 4 LEU H 0.000 . 4.200 3.748 3.497 4.083 . 0 0 "[ . 1]" 1
10 1 3 ASP HB2 1 5 LEU H 0.000 . 4.850 3.606 3.308 4.228 . 0 0 "[ . 1]" 1
11 1 3 ASP HB2 1 6 ALA MB 0.000 . 5.030 2.666 2.185 3.704 . 0 0 "[ . 1]" 1
12 1 3 ASP HB3 1 4 LEU H 0.000 . 4.200 2.483 2.323 2.829 . 0 0 "[ . 1]" 1
13 1 3 ASP HB3 1 5 LEU H 0.000 . 4.850 2.562 2.417 2.708 . 0 0 "[ . 1]" 1
14 1 3 ASP HB3 1 6 ALA MB 0.000 . 5.030 3.699 3.135 3.987 . 0 0 "[ . 1]" 1
15 1 4 LEU H 1 4 LEU HB2 0.000 . 3.610 2.347 2.335 2.370 . 0 0 "[ . 1]" 1
16 1 4 LEU H 1 4 LEU QB 0.000 . 3.390 2.315 2.305 2.336 . 0 0 "[ . 1]" 1
17 1 4 LEU H 1 4 LEU HB3 0.000 . 3.610 3.542 3.531 3.551 . 0 0 "[ . 1]" 1
18 1 4 LEU H 1 4 LEU MD1 0.000 . 5.000 3.400 3.347 3.435 . 0 0 "[ . 1]" 1
19 1 4 LEU H 1 4 LEU QD 0.000 . 4.660 3.044 2.987 3.082 . 0 0 "[ . 1]" 1
20 1 4 LEU H 1 4 LEU MD2 0.000 . 5.000 3.435 3.360 3.499 . 0 0 "[ . 1]" 1
21 1 4 LEU H 1 4 LEU HG 0.000 . 2.460 2.150 2.033 2.230 . 0 0 "[ . 1]" 1
22 1 4 LEU H 1 5 LEU H 0.000 . 3.080 2.418 2.336 2.547 . 0 0 "[ . 1]" 1
23 1 4 LEU HA 1 4 LEU MD1 0.000 . 4.510 3.826 3.822 3.832 . 0 0 "[ . 1]" 1
24 1 4 LEU HA 1 4 LEU QD 0.000 . 4.010 2.007 1.970 2.069 . 0 0 "[ . 1]" 1
25 1 4 LEU HA 1 4 LEU MD2 0.000 . 4.510 2.014 1.976 2.078 . 0 0 "[ . 1]" 1
26 1 4 LEU HA 1 5 LEU H 0.000 . 3.330 3.470 3.467 3.473 0.143 9 0 "[ . 1]" 1
27 1 4 LEU HA 1 6 ALA H 0.000 . 4.880 4.686 4.568 4.766 . 0 0 "[ . 1]" 1
28 1 4 LEU HA 1 10 TRP HE1 0.000 . 4.480 2.252 2.085 2.517 . 0 0 "[ . 1]" 1
29 1 4 LEU QB 1 5 LEU H 0.000 . 3.600 2.768 2.761 2.774 . 0 0 "[ . 1]" 1
30 1 4 LEU QB 1 10 TRP HE1 0.000 . 4.400 3.442 3.384 3.492 . 0 0 "[ . 1]" 1
31 1 4 LEU QB 1 10 TRP HZ2 0.000 . 6.690 3.067 3.018 3.153 . 0 0 "[ . 1]" 1
32 1 4 LEU HB2 1 5 LEU H 0.000 . 3.830 2.836 2.828 2.843 . 0 0 "[ . 1]" 1
33 1 4 LEU HB2 1 10 TRP HE1 0.000 . 4.600 4.566 4.539 4.597 . 0 0 "[ . 1]" 1
34 1 4 LEU HB3 1 5 LEU H 0.000 . 3.830 3.859 3.854 3.862 0.032 7 0 "[ . 1]" 1
35 1 4 LEU HB3 1 10 TRP HE1 0.000 . 4.600 3.561 3.486 3.624 . 0 0 "[ . 1]" 1
36 1 4 LEU QD 1 10 TRP HZ2 0.000 . 6.020 2.525 2.249 2.888 . 0 0 "[ . 1]" 1
37 1 4 LEU MD1 1 10 TRP HZ2 0.000 . 6.490 4.262 4.174 4.396 . 0 0 "[ . 1]" 1
38 1 4 LEU MD2 1 10 TRP HZ2 0.000 . 6.490 2.547 2.258 2.932 . 0 0 "[ . 1]" 1
39 1 4 LEU HG 1 5 LEU H 0.000 . 4.230 4.245 4.241 4.249 0.019 4 0 "[ . 1]" 1
40 1 5 LEU H 1 5 LEU HB2 0.000 . 3.450 2.070 2.057 2.084 . 0 0 "[ . 1]" 1
41 1 5 LEU H 1 5 LEU QB 0.000 . 3.130 2.054 2.041 2.068 . 0 0 "[ . 1]" 1
42 1 5 LEU H 1 5 LEU HB3 0.000 . 3.450 3.436 3.427 3.446 . 0 0 "[ . 1]" 1
43 1 5 LEU H 1 5 LEU MD1 0.000 . 4.880 2.566 2.491 2.712 . 0 0 "[ . 1]" 1
44 1 5 LEU H 1 5 LEU MD2 0.000 . 4.880 4.170 4.167 4.173 . 0 0 "[ . 1]" 1
45 1 5 LEU H 1 5 LEU HG 0.000 . 3.050 3.082 3.079 3.086 0.036 3 0 "[ . 1]" 1
46 1 5 LEU H 1 6 ALA H 0.000 . 3.480 2.568 2.561 2.582 . 0 0 "[ . 1]" 1
47 1 5 LEU H 1 6 ALA MB 0.000 . 5.000 4.044 3.979 4.093 . 0 0 "[ . 1]" 1
48 1 5 LEU HA 1 5 LEU MD1 0.000 . 4.070 3.498 3.490 3.505 . 0 0 "[ . 1]" 1
49 1 5 LEU HA 1 5 LEU QD 0.000 . 3.470 2.740 2.716 2.771 . 0 0 "[ . 1]" 1
50 1 5 LEU HA 1 5 LEU MD2 0.000 . 4.070 2.862 2.829 2.908 . 0 0 "[ . 1]" 1
51 1 5 LEU HA 1 5 LEU HG 0.000 . 3.390 2.078 2.072 2.085 . 0 0 "[ . 1]" 1
52 1 5 LEU HA 1 6 ALA H 0.000 . 3.110 3.475 3.468 3.479 0.369 4 0 "[ . 1]" 1
53 1 5 LEU HA 1 10 TRP HE1 0.000 . 4.450 4.371 4.231 4.455 0.005 4 0 "[ . 1]" 1
54 1 5 LEU QB 1 6 ALA H 0.000 . 3.910 2.330 2.304 2.359 . 0 0 "[ . 1]" 1
55 1 5 LEU HB2 1 6 ALA H 0.000 . 4.070 2.427 2.394 2.465 . 0 0 "[ . 1]" 1
56 1 5 LEU HB3 1 6 ALA H 0.000 . 4.070 3.003 2.997 3.009 . 0 0 "[ . 1]" 1
57 1 5 LEU QD 1 6 ALA H 0.000 . 5.030 3.786 3.744 3.820 . 0 0 "[ . 1]" 1
58 1 5 LEU MD1 1 6 ALA H 0.000 . 5.430 4.056 3.988 4.109 . 0 0 "[ . 1]" 1
59 1 5 LEU MD2 1 6 ALA H 0.000 . 5.430 4.535 4.518 4.543 . 0 0 "[ . 1]" 1
60 1 6 ALA H 1 6 ALA MB 0.000 . 3.450 2.079 1.994 2.144 . 0 0 "[ . 1]" 1
61 1 6 ALA H 1 7 LEU H 0.000 . 3.950 4.135 4.132 4.140 0.190 10 0 "[ . 1]" 1
62 1 6 ALA HA 1 7 LEU H 0.000 . 3.050 2.316 2.314 2.319 . 0 0 "[ . 1]" 1
63 1 6 ALA MB 1 7 LEU HA 0.000 . 5.580 4.442 4.420 4.459 . 0 0 "[ . 1]" 1
64 1 6 ALA MB 1 8 ASP H 0.000 . 4.160 3.225 3.189 3.303 . 0 0 "[ . 1]" 1
65 1 6 ALA MB 1 8 ASP QB 0.000 . 7.280 3.464 3.120 4.089 . 0 0 "[ . 1]" 1
66 1 6 ALA MB 1 9 SER H 0.000 . 4.160 3.268 3.171 3.337 . 0 0 "[ . 1]" 1
67 1 6 ALA MB 1 9 SER HB2 0.000 . 6.140 3.481 2.978 4.463 . 0 0 "[ . 1]" 1
68 1 6 ALA MB 1 9 SER QB 0.000 . 5.840 3.185 2.934 3.483 . 0 0 "[ . 1]" 1
69 1 6 ALA MB 1 9 SER HB3 0.000 . 6.140 4.099 3.232 4.636 . 0 0 "[ . 1]" 1
70 1 6 ALA MB 1 10 TRP HE1 0.000 . 6.180 5.063 5.043 5.077 . 0 0 "[ . 1]" 1
71 1 7 LEU H 1 7 LEU HB2 0.000 . 3.730 2.083 2.079 2.087 . 0 0 "[ . 1]" 1
72 1 7 LEU H 1 7 LEU QB 0.000 . 3.550 2.067 2.062 2.070 . 0 0 "[ . 1]" 1
73 1 7 LEU H 1 7 LEU HB3 0.000 . 3.730 3.447 3.444 3.449 . 0 0 "[ . 1]" 1
74 1 7 LEU H 1 7 LEU MD1 0.000 . 4.880 2.752 2.720 2.823 . 0 0 "[ . 1]" 1
75 1 7 LEU H 1 7 LEU QD 0.000 . 4.530 2.715 2.686 2.779 . 0 0 "[ . 1]" 1
76 1 7 LEU H 1 7 LEU MD2 0.000 . 4.880 4.159 4.157 4.162 . 0 0 "[ . 1]" 1
77 1 7 LEU H 1 7 LEU HG 0.000 . 2.900 2.974 2.969 2.978 0.078 7 0 "[ . 1]" 1
78 1 7 LEU H 1 8 ASP H 0.000 . 3.240 2.688 2.680 2.701 . 0 0 "[ . 1]" 1
79 1 7 LEU HA 1 7 LEU MD1 0.000 . 4.290 3.549 3.543 3.560 . 0 0 "[ . 1]" 1
80 1 7 LEU HA 1 7 LEU QD 0.000 . 3.760 2.605 2.561 2.637 . 0 0 "[ . 1]" 1
81 1 7 LEU HA 1 7 LEU MD2 0.000 . 4.290 2.681 2.625 2.720 . 0 0 "[ . 1]" 1
82 1 7 LEU HA 1 7 LEU HG 0.000 . 2.760 2.070 2.061 2.079 . 0 0 "[ . 1]" 1
83 1 7 LEU HA 1 8 ASP H 0.000 . 3.360 3.392 3.390 3.394 0.034 9 0 "[ . 1]" 1
84 1 7 LEU HA 1 9 SER H 0.000 . 4.760 3.405 3.360 3.440 . 0 0 "[ . 1]" 1
85 1 7 LEU HA 1 10 TRP H 0.000 . 4.790 2.707 2.691 2.721 . 0 0 "[ . 1]" 1
86 1 7 LEU HA 1 10 TRP HB2 0.000 . 4.230 2.350 2.296 2.371 . 0 0 "[ . 1]" 1
87 1 7 LEU HA 1 10 TRP QB 0.000 . 4.040 2.330 2.278 2.350 . 0 0 "[ . 1]" 1
88 1 7 LEU HA 1 10 TRP HB3 0.000 . 4.230 3.836 3.785 3.861 . 0 0 "[ . 1]" 1
89 1 7 LEU HA 1 10 TRP HD1 0.000 . 3.750 1.523 1.506 1.549 . 0 0 "[ . 1]" 1
90 1 7 LEU QB 1 8 ASP H 0.000 . 3.940 3.232 3.227 3.237 . 0 0 "[ . 1]" 1
91 1 7 LEU QB 1 9 SER H 0.000 . 5.050 4.549 4.518 4.571 . 0 0 "[ . 1]" 1
92 1 7 LEU QB 1 10 TRP HD1 0.000 . 4.970 3.784 3.765 3.804 . 0 0 "[ . 1]" 1
93 1 7 LEU HB2 1 8 ASP H 0.000 . 4.170 3.433 3.429 3.439 . 0 0 "[ . 1]" 1
94 1 7 LEU HB2 1 9 SER H 0.000 . 5.500 5.183 5.152 5.206 . 0 0 "[ . 1]" 1
95 1 7 LEU HB2 1 10 TRP HD1 0.000 . 5.210 4.420 4.403 4.439 . 0 0 "[ . 1]" 1
96 1 7 LEU HB3 1 8 ASP H 0.000 . 4.170 3.941 3.928 3.951 . 0 0 "[ . 1]" 1
97 1 7 LEU HB3 1 9 SER H 0.000 . 5.500 5.036 4.998 5.064 . 0 0 "[ . 1]" 1
98 1 7 LEU HB3 1 10 TRP HD1 0.000 . 5.210 4.113 4.089 4.139 . 0 0 "[ . 1]" 1
99 1 7 LEU QD 1 8 ASP H 0.000 . 6.080 4.377 4.367 4.392 . 0 0 "[ . 1]" 1
100 1 7 LEU QD 1 10 TRP QB 0.000 . 5.490 2.267 2.207 2.315 . 0 0 "[ . 1]" 1
101 1 7 LEU QD 1 10 TRP HD1 0.000 . 5.460 3.247 3.127 3.293 . 0 0 "[ . 1]" 1
102 1 7 LEU QD 1 10 TRP HE1 0.000 . 4.930 3.718 3.695 3.740 . 0 0 "[ . 1]" 1
103 1 7 LEU QD 1 10 TRP HZ2 0.000 . 7.950 4.573 4.509 4.638 . 0 0 "[ . 1]" 1
104 1 7 LEU MD1 1 10 TRP HB2 0.000 . 6.430 4.752 4.732 4.765 . 0 0 "[ . 1]" 1
105 1 7 LEU MD1 1 10 TRP HB3 0.000 . 6.430 5.431 5.428 5.434 . 0 0 "[ . 1]" 1
106 1 7 LEU MD1 1 10 TRP HD1 0.000 . 5.840 4.368 4.340 4.398 . 0 0 "[ . 1]" 1
107 1 7 LEU MD1 1 10 TRP HE1 0.000 . 5.430 4.530 4.511 4.549 . 0 0 "[ . 1]" 1
108 1 7 LEU MD2 1 10 TRP HB2 0.000 . 6.430 2.417 2.347 2.504 . 0 0 "[ . 1]" 1
109 1 7 LEU MD2 1 10 TRP HB3 0.000 . 6.430 2.770 2.708 2.824 . 0 0 "[ . 1]" 1
110 1 7 LEU MD2 1 10 TRP HD1 0.000 . 5.840 3.350 3.204 3.401 . 0 0 "[ . 1]" 1
111 1 7 LEU MD2 1 10 TRP HE1 0.000 . 5.430 3.951 3.917 3.981 . 0 0 "[ . 1]" 1
112 1 8 ASP H 1 9 SER H 0.000 . 3.730 2.559 2.543 2.567 . 0 0 "[ . 1]" 1
113 1 8 ASP HA 1 10 TRP H 0.000 . 5.100 4.083 4.048 4.101 . 0 0 "[ . 1]" 1
114 1 8 ASP HA 1 10 TRP HD1 0.000 . 5.980 5.823 5.809 5.857 . 0 0 "[ . 1]" 1
115 1 8 ASP HA 1 11 LYS H 0.000 . 4.910 4.008 3.970 4.052 . 0 0 "[ . 1]" 1
116 1 8 ASP HA 1 11 LYS QB 0.000 . 4.890 4.101 3.991 4.213 . 0 0 "[ . 1]" 1
117 1 8 ASP HA 1 11 LYS QD 0.000 . 5.360 3.442 2.788 4.038 . 0 0 "[ . 1]" 1
118 1 8 ASP HA 1 11 LYS HG2 0.000 . 4.970 4.270 3.545 4.919 . 0 0 "[ . 1]" 1
119 1 8 ASP HA 1 11 LYS QG 0.000 . 4.520 3.220 2.816 3.499 . 0 0 "[ . 1]" 1
120 1 8 ASP HA 1 11 LYS HG3 0.000 . 4.970 3.862 2.847 5.042 0.072 8 0 "[ . 1]" 1
121 1 8 ASP QB 1 11 LYS QB 0.000 . 7.260 5.282 5.023 5.512 . 0 0 "[ . 1]" 1
122 1 8 ASP QB 1 11 LYS QD 0.000 . 6.460 4.466 3.493 5.215 . 0 0 "[ . 1]" 1
123 1 9 SER H 1 9 SER HB2 0.000 . 3.830 2.529 2.060 3.589 . 0 0 "[ . 1]" 1
124 1 9 SER H 1 9 SER QB 0.000 . 3.540 2.285 2.041 2.558 . 0 0 "[ . 1]" 1
125 1 9 SER H 1 9 SER HB3 0.000 . 3.830 3.115 2.179 3.597 . 0 0 "[ . 1]" 1
126 1 9 SER H 1 10 TRP H 0.000 . 3.860 2.245 2.227 2.266 . 0 0 "[ . 1]" 1
127 1 9 SER HA 1 10 TRP H 0.000 . 3.520 3.432 3.416 3.444 . 0 0 "[ . 1]" 1
128 1 9 SER HA 1 10 TRP HD1 0.000 . 5.510 5.552 5.534 5.578 0.068 1 0 "[ . 1]" 1
129 1 9 SER HA 1 12 ASN QB 0.000 . 5.360 3.644 3.501 4.007 . 0 0 "[ . 1]" 1
130 1 9 SER QB 1 10 TRP H 0.000 . 4.250 3.089 2.998 3.652 . 0 0 "[ . 1]" 1
131 1 9 SER QB 1 10 TRP HD1 0.000 . 5.620 3.672 3.531 4.549 . 0 0 "[ . 1]" 1
132 1 9 SER QB 1 12 ASN QB 0.000 . 7.260 4.523 4.191 5.121 . 0 0 "[ . 1]" 1
133 1 9 SER HB2 1 10 TRP H 0.000 . 4.720 3.520 3.097 4.275 . 0 0 "[ . 1]" 1
134 1 9 SER HB2 1 10 TRP HD1 0.000 . 6.240 4.241 3.603 5.372 . 0 0 "[ . 1]" 1
135 1 9 SER HB3 1 10 TRP H 0.000 . 4.720 3.735 3.098 4.179 . 0 0 "[ . 1]" 1
136 1 9 SER HB3 1 10 TRP HD1 0.000 . 6.240 4.600 3.634 5.266 . 0 0 "[ . 1]" 1
137 1 10 TRP H 1 10 TRP HB2 0.000 . 3.640 2.108 2.090 2.135 . 0 0 "[ . 1]" 1
138 1 10 TRP H 1 10 TRP QB 0.000 . 3.320 2.090 2.073 2.116 . 0 0 "[ . 1]" 1
139 1 10 TRP H 1 10 TRP HB3 0.000 . 3.640 3.447 3.433 3.466 . 0 0 "[ . 1]" 1
140 1 10 TRP H 1 10 TRP HD1 0.000 . 3.390 2.620 2.597 2.669 . 0 0 "[ . 1]" 1
141 1 10 TRP H 1 11 LYS H 0.000 . 3.050 2.535 2.487 2.563 . 0 0 "[ . 1]" 1
142 1 10 TRP HA 1 10 TRP HD1 0.000 . 4.310 3.705 3.674 3.730 . 0 0 "[ . 1]" 1
143 1 10 TRP HA 1 10 TRP HE3 0.000 . 3.280 3.355 3.325 3.374 0.094 2 0 "[ . 1]" 1
144 1 10 TRP HA 1 10 TRP HZ3 0.000 . 6.410 5.412 5.386 5.427 . 0 0 "[ . 1]" 1
145 1 10 TRP HA 1 13 LEU H 0.000 . 4.690 3.143 3.031 3.166 . 0 0 "[ . 1]" 1
146 1 10 TRP HA 1 13 LEU HB2 0.000 . 4.230 3.064 2.962 3.605 . 0 0 "[ . 1]" 1
147 1 10 TRP HA 1 13 LEU QB 0.000 . 3.900 2.502 2.141 2.589 . 0 0 "[ . 1]" 1
148 1 10 TRP HA 1 13 LEU HB3 0.000 . 4.230 2.702 2.177 2.846 . 0 0 "[ . 1]" 1
149 1 10 TRP HA 1 13 LEU MD1 0.000 . 5.990 3.774 3.247 4.852 . 0 0 "[ . 1]" 1
150 1 10 TRP HA 1 13 LEU QD 0.000 . 5.420 3.382 3.113 3.459 . 0 0 "[ . 1]" 1
151 1 10 TRP HA 1 13 LEU MD2 0.000 . 5.990 4.068 3.151 4.927 . 0 0 "[ . 1]" 1
152 1 10 TRP HA 1 13 LEU HG 0.000 . 5.380 5.120 3.945 5.413 0.033 9 0 "[ . 1]" 1
153 1 10 TRP QB 1 10 TRP HD1 0.000 . 3.470 2.644 2.638 2.650 . 0 0 "[ . 1]" 1
154 1 10 TRP QB 1 11 LYS H 0.000 . 4.010 2.683 2.646 2.744 . 0 0 "[ . 1]" 1
155 1 10 TRP QB 1 13 LEU QB 0.000 . 5.890 3.617 3.393 3.682 . 0 0 "[ . 1]" 1
156 1 10 TRP QB 1 13 LEU QD 0.000 . 6.330 3.906 3.096 4.018 . 0 0 "[ . 1]" 1
157 1 10 TRP HB2 1 10 TRP HD1 0.000 . 3.660 2.697 2.690 2.703 . 0 0 "[ . 1]" 1
158 1 10 TRP HB2 1 10 TRP HE3 0.000 . 3.580 3.924 3.916 3.932 0.352 1 0 "[ . 1]" 1
159 1 10 TRP HB2 1 11 LYS H 0.000 . 4.230 2.806 2.763 2.871 . 0 0 "[ . 1]" 1
160 1 10 TRP HB2 1 13 LEU HB2 0.000 . 7.230 5.946 5.844 6.483 . 0 0 "[ . 1]" 1
161 1 10 TRP HB2 1 13 LEU HB3 0.000 . 7.230 5.067 4.659 5.145 . 0 0 "[ . 1]" 1
162 1 10 TRP HB2 1 13 LEU MD1 0.000 . 8.120 5.928 4.554 6.817 . 0 0 "[ . 1]" 1
163 1 10 TRP HB2 1 13 LEU MD2 0.000 . 8.120 5.798 5.204 6.877 . 0 0 "[ . 1]" 1
164 1 10 TRP HB3 1 10 TRP HD1 0.000 . 3.660 3.813 3.808 3.817 0.157 10 0 "[ . 1]" 1
165 1 10 TRP HB3 1 10 TRP HE3 0.000 . 3.580 2.381 2.371 2.394 . 0 0 "[ . 1]" 1
166 1 10 TRP HB3 1 11 LYS H 0.000 . 4.230 3.413 3.381 3.489 . 0 0 "[ . 1]" 1
167 1 10 TRP HB3 1 13 LEU HB2 0.000 . 7.230 5.084 4.982 5.574 . 0 0 "[ . 1]" 1
168 1 10 TRP HB3 1 13 LEU HB3 0.000 . 7.230 3.856 3.569 3.905 . 0 0 "[ . 1]" 1
169 1 10 TRP HB3 1 13 LEU MD1 0.000 . 8.120 4.970 3.170 5.624 . 0 0 "[ . 1]" 1
170 1 10 TRP HB3 1 13 LEU MD2 0.000 . 8.120 4.514 4.233 5.695 . 0 0 "[ . 1]" 1
171 1 10 TRP HE3 1 11 LYS HA 0.000 . 5.730 5.805 5.781 5.822 0.092 4 0 "[ . 1]" 1
172 1 10 TRP HE3 1 13 LEU QB 0.000 . 6.050 3.196 3.148 3.456 . 0 0 "[ . 1]" 1
173 1 10 TRP HE3 1 13 LEU MD1 0.000 . 5.110 3.688 1.888 4.322 . 0 0 "[ . 1]" 1
174 1 10 TRP HE3 1 13 LEU MD2 0.000 . 5.110 2.907 2.718 4.332 . 0 0 "[ . 1]" 1
175 1 10 TRP HZ3 1 13 LEU MD1 0.000 . 6.270 3.694 2.298 4.191 . 0 0 "[ . 1]" 1
176 1 10 TRP HZ3 1 13 LEU MD2 0.000 . 6.270 2.938 2.700 4.126 . 0 0 "[ . 1]" 1
177 1 11 LYS H 1 11 LYS QD 0.000 . 5.730 3.870 3.466 4.153 . 0 0 "[ . 1]" 1
178 1 11 LYS H 1 11 LYS HG2 0.000 . 4.260 2.588 1.836 3.239 . 0 0 "[ . 1]" 1
179 1 11 LYS H 1 11 LYS QG 0.000 . 3.650 2.031 1.825 2.367 . 0 0 "[ . 1]" 1
180 1 11 LYS H 1 11 LYS HG3 0.000 . 4.260 2.601 2.022 3.221 . 0 0 "[ . 1]" 1
181 1 11 LYS H 1 12 ASN H 0.000 . 3.080 2.876 2.835 2.901 . 0 0 "[ . 1]" 1
182 1 11 LYS HA 1 11 LYS HG2 0.000 . 3.790 2.805 2.154 3.648 . 0 0 "[ . 1]" 1
183 1 11 LYS HA 1 11 LYS QG 0.000 . 3.500 2.639 2.118 3.299 . 0 0 "[ . 1]" 1
184 1 11 LYS HA 1 11 LYS HG3 0.000 . 3.790 3.405 3.091 3.768 . 0 0 "[ . 1]" 1
185 1 11 LYS HA 1 14 TRP H 0.000 . 5.100 3.171 3.154 3.201 . 0 0 "[ . 1]" 1
186 1 11 LYS HA 1 14 TRP HB2 0.000 . 3.790 2.321 2.285 2.339 . 0 0 "[ . 1]" 1
187 1 11 LYS HA 1 14 TRP HB3 0.000 . 3.790 3.840 3.824 3.850 0.060 8 0 "[ . 1]" 1
188 1 11 LYS HA 1 14 TRP HD1 0.000 . 4.910 2.774 2.119 2.876 . 0 0 "[ . 1]" 1
189 1 11 LYS HA 1 14 TRP HE1 0.000 . 5.500 4.682 4.608 4.743 . 0 0 "[ . 1]" 1
190 1 11 LYS QG 1 12 ASN H 0.000 . 5.270 3.192 1.870 4.161 . 0 0 "[ . 1]" 1
191 1 11 LYS HG2 1 12 ASN H 0.000 . 5.500 3.861 2.375 4.873 . 0 0 "[ . 1]" 1
192 1 11 LYS HG3 1 12 ASN H 0.000 . 5.500 3.412 1.942 4.530 . 0 0 "[ . 1]" 1
193 1 12 ASN H 1 13 LEU H 0.000 . 2.740 2.561 2.529 2.580 . 0 0 "[ . 1]" 1
194 1 12 ASN HA 1 15 SER HB2 0.000 . 3.980 3.165 2.625 3.517 . 0 0 "[ . 1]" 1
195 1 12 ASN HA 1 15 SER QB 0.000 . 3.770 2.898 2.591 2.977 . 0 0 "[ . 1]" 1
196 1 12 ASN HA 1 15 SER HB3 0.000 . 3.980 3.483 3.163 3.993 0.013 4 0 "[ . 1]" 1
197 1 12 ASN QB 1 15 SER HB2 0.000 . 6.380 5.132 4.331 5.450 . 0 0 "[ . 1]" 1
198 1 12 ASN QB 1 15 SER QB 0.000 . 6.180 4.483 4.142 4.630 . 0 0 "[ . 1]" 1
199 1 12 ASN QB 1 15 SER HB3 0.000 . 6.380 5.005 4.655 5.274 . 0 0 "[ . 1]" 1
200 1 13 LEU H 1 13 LEU HB2 0.000 . 3.210 2.503 2.414 2.921 . 0 0 "[ . 1]" 1
201 1 13 LEU H 1 13 LEU HB3 0.000 . 3.210 2.413 2.012 2.509 . 0 0 "[ . 1]" 1
202 1 13 LEU H 1 13 LEU MD1 0.000 . 5.060 4.044 3.251 4.158 . 0 0 "[ . 1]" 1
203 1 13 LEU H 1 13 LEU MD2 0.000 . 5.060 4.111 4.098 4.160 . 0 0 "[ . 1]" 1
204 1 13 LEU HA 1 13 LEU MD1 0.000 . 3.980 3.216 1.902 3.436 . 0 0 "[ . 1]" 1
205 1 13 LEU HA 1 13 LEU MD2 0.000 . 3.980 3.215 2.101 3.566 . 0 0 "[ . 1]" 1
206 1 13 LEU HA 1 16 TRP HB2 0.000 . 4.010 2.438 2.377 2.461 . 0 0 "[ . 1]" 1
207 1 13 LEU HA 1 16 TRP QB 0.000 . 3.720 2.401 2.344 2.427 . 0 0 "[ . 1]" 1
208 1 13 LEU HA 1 16 TRP HB3 0.000 . 4.010 3.618 3.302 3.692 . 0 0 "[ . 1]" 1
209 1 13 LEU HA 1 16 TRP HD1 0.000 . 4.520 4.579 4.571 4.589 0.069 1 0 "[ . 1]" 1
210 1 13 LEU HA 1 16 TRP HE3 0.000 . 5.380 5.376 5.262 5.405 0.025 1 0 "[ . 1]" 1
211 1 13 LEU QB 1 14 TRP H 0.000 . 3.830 2.619 2.583 2.790 . 0 0 "[ . 1]" 1
212 1 13 LEU QB 1 17 PHE QD 0.000 . 9.510 4.965 4.667 5.458 . 0 0 "[ . 1]" 1
213 1 13 LEU HB2 1 14 TRP H 0.000 . 4.070 3.846 3.783 4.114 0.044 1 0 "[ . 1]" 1
214 1 13 LEU HB3 1 14 TRP H 0.000 . 4.070 2.665 2.629 2.838 . 0 0 "[ . 1]" 1
215 1 13 LEU QD 1 14 TRP HH2 0.000 . 6.390 3.642 3.494 4.156 . 0 0 "[ . 1]" 1
216 1 13 LEU QD 1 16 TRP HE3 0.000 . 5.840 4.179 3.388 4.387 . 0 0 "[ . 1]" 1
217 1 13 LEU QD 1 17 PHE QB 0.000 . 8.020 3.520 3.032 3.914 . 0 0 "[ . 1]" 1
218 1 13 LEU QD 1 17 PHE QD 0.000 . 8.440 2.511 1.921 3.183 . 0 0 "[ . 1]" 1
219 1 13 LEU MD1 1 14 TRP H 0.000 . 6.020 4.492 2.200 4.878 . 0 0 "[ . 1]" 1
220 1 13 LEU MD1 1 14 TRP HH2 0.000 . 6.790 5.109 3.793 5.371 . 0 0 "[ . 1]" 1
221 1 13 LEU MD1 1 14 TRP HZ3 0.000 . 6.270 4.088 3.355 4.389 . 0 0 "[ . 1]" 1
222 1 13 LEU MD1 1 16 TRP HE3 0.000 . 6.570 4.986 3.452 5.343 . 0 0 "[ . 1]" 1
223 1 13 LEU MD1 1 17 PHE HB2 0.000 . 9.610 5.690 3.104 6.638 . 0 0 "[ . 1]" 1
224 1 13 LEU MD1 1 17 PHE HB3 0.000 . 9.610 6.877 4.514 7.775 . 0 0 "[ . 1]" 1
225 1 13 LEU MD1 1 17 PHE QD 0.000 . 8.790 4.082 1.932 5.054 . 0 0 "[ . 1]" 1
226 1 13 LEU MD2 1 14 TRP H 0.000 . 6.020 3.602 3.425 4.540 . 0 0 "[ . 1]" 1
227 1 13 LEU MD2 1 14 TRP HH2 0.000 . 6.790 3.897 3.554 5.589 . 0 0 "[ . 1]" 1
228 1 13 LEU MD2 1 14 TRP HZ3 0.000 . 6.270 2.538 2.097 4.545 . 0 0 "[ . 1]" 1
229 1 13 LEU MD2 1 16 TRP HE3 0.000 . 6.570 4.677 3.426 5.420 . 0 0 "[ . 1]" 1
230 1 13 LEU MD2 1 17 PHE HB2 0.000 . 9.610 3.931 3.122 5.462 . 0 0 "[ . 1]" 1
231 1 13 LEU MD2 1 17 PHE HB3 0.000 . 9.610 5.133 4.414 6.608 . 0 0 "[ . 1]" 1
232 1 13 LEU MD2 1 17 PHE QD 0.000 . 8.790 2.743 2.182 3.807 . 0 0 "[ . 1]" 1
233 1 13 LEU HG 1 17 PHE QD 0.000 . 8.630 3.752 3.312 4.513 . 0 0 "[ . 1]" 1
234 1 14 TRP H 1 14 TRP HB2 0.000 . 3.580 2.184 2.169 2.261 . 0 0 "[ . 1]" 1
235 1 14 TRP H 1 14 TRP QB 0.000 . 3.390 2.162 2.149 2.236 . 0 0 "[ . 1]" 1
236 1 14 TRP H 1 14 TRP HB3 0.000 . 3.580 3.490 3.482 3.526 . 0 0 "[ . 1]" 1
237 1 14 TRP H 1 14 TRP HD1 0.000 . 4.290 4.247 3.460 4.342 0.052 6 0 "[ . 1]" 1
238 1 14 TRP H 1 15 SER H 0.000 . 2.990 2.621 2.609 2.629 . 0 0 "[ . 1]" 1
239 1 14 TRP HA 1 14 TRP HD1 0.000 . 4.560 4.630 4.584 4.638 0.078 4 0 "[ . 1]" 1
240 1 14 TRP HA 1 14 TRP HE3 0.000 . 3.100 1.620 1.582 1.758 . 0 0 "[ . 1]" 1
241 1 14 TRP HA 1 14 TRP HZ3 0.000 . 6.500 4.044 4.026 4.078 . 0 0 "[ . 1]" 1
242 1 14 TRP HA 1 17 PHE HB2 0.000 . 4.480 3.083 2.930 3.334 . 0 0 "[ . 1]" 1
243 1 14 TRP HA 1 17 PHE HB3 0.000 . 4.480 4.521 4.508 4.538 0.058 1 0 "[ . 1]" 1
244 1 14 TRP HA 1 17 PHE QD 0.000 . 7.640 4.003 2.630 4.767 . 0 0 "[ . 1]" 1
245 1 14 TRP HB2 1 14 TRP HD1 0.000 . 3.790 2.776 2.564 2.810 . 0 0 "[ . 1]" 1
246 1 14 TRP HB2 1 14 TRP HE3 0.000 . 4.050 4.054 4.028 4.188 0.138 1 0 "[ . 1]" 1
247 1 14 TRP HB2 1 15 SER H 0.000 . 4.170 2.774 2.757 2.825 . 0 0 "[ . 1]" 1
248 1 14 TRP HB3 1 14 TRP HD1 0.000 . 3.790 2.995 2.935 3.434 . 0 0 "[ . 1]" 1
249 1 14 TRP HB3 1 14 TRP HE3 0.000 . 4.050 3.832 3.227 3.911 . 0 0 "[ . 1]" 1
250 1 14 TRP HB3 1 15 SER H 0.000 . 4.170 3.560 3.524 3.694 . 0 0 "[ . 1]" 1
251 1 14 TRP HE3 1 17 PHE QD 0.000 . 7.380 3.614 2.480 4.294 . 0 0 "[ . 1]" 1
252 1 15 SER H 1 15 SER HB2 0.000 . 3.610 2.202 1.942 2.477 . 0 0 "[ . 1]" 1
253 1 15 SER H 1 15 SER HB3 0.000 . 3.610 2.673 2.334 3.301 . 0 0 "[ . 1]" 1
254 1 15 SER H 1 16 TRP H 0.000 . 3.110 2.526 2.464 2.550 . 0 0 "[ . 1]" 1
255 1 15 SER QB 1 16 TRP HD1 0.000 . 6.520 4.142 3.863 4.802 . 0 0 "[ . 1]" 1
256 1 15 SER HB2 1 16 TRP H 0.000 . 5.410 3.629 2.992 3.899 . 0 0 "[ . 1]" 1
257 1 15 SER HB3 1 16 TRP H 0.000 . 5.410 2.737 2.631 3.227 . 0 0 "[ . 1]" 1
258 1 16 TRP H 1 16 TRP HB2 0.000 . 3.830 1.963 1.938 2.073 . 0 0 "[ . 1]" 1
259 1 16 TRP H 1 16 TRP QB 0.000 . 3.630 1.937 1.917 2.017 . 0 0 "[ . 1]" 1
260 1 16 TRP H 1 16 TRP HB3 0.000 . 3.830 2.987 2.758 3.035 . 0 0 "[ . 1]" 1
261 1 16 TRP H 1 16 TRP HD1 0.000 . 4.660 3.820 3.711 4.251 . 0 0 "[ . 1]" 1
262 1 16 TRP H 1 17 PHE H 0.000 . 3.050 2.649 2.586 2.738 . 0 0 "[ . 1]" 1
263 1 16 TRP HA 1 16 TRP HD1 0.000 . 4.220 2.621 2.570 2.855 . 0 0 "[ . 1]" 1
264 1 16 TRP HA 1 16 TRP HE3 0.000 . 4.610 4.581 4.482 4.614 0.004 4 0 "[ . 1]" 1
265 1 16 TRP HB2 1 17 PHE H 0.000 . 4.290 3.289 2.991 3.583 . 0 0 "[ . 1]" 1
266 1 16 TRP HB3 1 17 PHE H 0.000 . 4.290 2.669 2.273 2.912 . 0 0 "[ . 1]" 1
267 1 16 TRP HE3 1 17 PHE H 0.000 . 5.220 4.644 4.204 4.938 . 0 0 "[ . 1]" 1
268 1 16 TRP HE3 1 17 PHE HA 0.000 . 4.610 4.533 3.735 4.625 0.015 2 0 "[ . 1]" 1
269 1 16 TRP HE3 1 17 PHE QB 0.000 . 7.170 5.218 4.719 5.631 . 0 0 "[ . 1]" 1
270 1 17 PHE H 1 17 PHE HB2 0.000 . 3.450 2.029 1.982 2.115 . 0 0 "[ . 1]" 1
271 1 17 PHE H 1 17 PHE HB3 0.000 . 3.450 3.393 3.312 3.464 0.014 10 0 "[ . 1]" 1
272 1 17 PHE H 1 18 SER H 0.000 . 3.920 3.848 3.414 4.109 0.189 7 0 "[ . 1]" 1
273 1 17 PHE HA 1 18 SER H 0.000 . 3.330 2.435 2.232 2.736 . 0 0 "[ . 1]" 1
274 1 17 PHE QB 1 18 SER H 0.000 . 4.170 3.831 3.755 3.888 . 0 0 "[ . 1]" 1
275 1 17 PHE HB2 1 18 SER H 0.000 . 4.350 4.475 4.386 4.529 0.179 7 0 "[ . 1]" 1
276 1 17 PHE HB3 1 18 SER H 0.000 . 4.350 4.173 4.011 4.318 . 0 0 "[ . 1]" 1
277 1 17 PHE QD 1 18 SER HA 0.000 . 8.630 5.973 5.815 6.129 . 0 0 "[ . 1]" 1
278 1 17 PHE QD 1 19 ILE MD 0.000 . 8.490 4.214 2.987 5.264 . 0 0 "[ . 1]" 1
279 1 17 PHE QD 1 19 ILE MG 0.000 . 9.170 5.224 4.785 5.483 . 0 0 "[ . 1]" 1
280 1 18 SER H 1 18 SER HB2 0.000 . 3.950 2.659 2.191 3.571 . 0 0 "[ . 1]" 1
281 1 18 SER H 1 18 SER HB3 0.000 . 3.950 2.978 2.545 3.558 . 0 0 "[ . 1]" 1
282 1 18 SER H 1 19 ILE H 0.000 . 3.110 3.166 3.140 3.230 0.120 2 0 "[ . 1]" 1
283 1 18 SER HA 1 19 ILE H 0.000 . 3.450 2.897 2.888 2.908 . 0 0 "[ . 1]" 1
284 1 18 SER HA 1 21 ASN QB 0.000 . 5.850 3.706 3.539 4.284 . 0 0 "[ . 1]" 1
285 1 18 SER QB 1 21 ASN QB 0.000 . 5.960 2.637 2.292 3.167 . 0 0 "[ . 1]" 1
286 1 18 SER HB2 1 19 ILE H 0.000 . 4.970 4.399 4.154 4.570 . 0 0 "[ . 1]" 1
287 1 18 SER HB2 1 21 ASN QB 0.000 . 6.380 3.475 2.374 4.116 . 0 0 "[ . 1]" 1
288 1 18 SER HB3 1 19 ILE H 0.000 . 4.970 4.391 4.134 4.673 . 0 0 "[ . 1]" 1
289 1 18 SER HB3 1 21 ASN QB 0.000 . 6.380 3.126 2.317 3.986 . 0 0 "[ . 1]" 1
290 1 19 ILE H 1 19 ILE HB 0.000 . 3.170 2.172 2.153 2.185 . 0 0 "[ . 1]" 1
291 1 19 ILE H 1 19 ILE MD 0.000 . 5.590 3.225 3.183 3.279 . 0 0 "[ . 1]" 1
292 1 19 ILE H 1 19 ILE HG12 0.000 . 3.360 2.172 2.152 2.208 . 0 0 "[ . 1]" 1
293 1 19 ILE H 1 19 ILE HG13 0.000 . 3.360 3.541 3.534 3.552 0.192 1 0 "[ . 1]" 1
294 1 19 ILE H 1 19 ILE MG 0.000 . 4.190 3.634 3.627 3.637 . 0 0 "[ . 1]" 1
295 1 19 ILE H 1 20 THR H 0.000 . 2.770 2.795 2.747 2.817 0.047 6 0 "[ . 1]" 1
296 1 19 ILE HA 1 19 ILE MD 0.000 . 4.010 1.829 1.823 1.835 . 0 0 "[ . 1]" 1
297 1 19 ILE HA 1 19 ILE HG12 0.000 . 3.830 2.923 2.895 2.951 . 0 0 "[ . 1]" 1
298 1 19 ILE HA 1 19 ILE QG 0.000 . 3.510 2.799 2.779 2.820 . 0 0 "[ . 1]" 1
299 1 19 ILE HA 1 19 ILE HG13 0.000 . 3.830 3.582 3.579 3.585 . 0 0 "[ . 1]" 1
300 1 19 ILE HA 1 22 TRP H 0.000 . 4.040 2.957 2.947 2.981 . 0 0 "[ . 1]" 1
301 1 19 ILE HA 1 22 TRP HB2 0.000 . 4.420 4.234 4.197 4.285 . 0 0 "[ . 1]" 1
302 1 19 ILE HA 1 22 TRP QB 0.000 . 4.150 2.606 2.569 2.659 . 0 0 "[ . 1]" 1
303 1 19 ILE HA 1 22 TRP HB3 0.000 . 4.420 2.630 2.593 2.685 . 0 0 "[ . 1]" 1
304 1 19 ILE HA 1 22 TRP HD1 0.000 . 4.910 1.904 1.870 1.936 . 0 0 "[ . 1]" 1
305 1 19 ILE HA 1 22 TRP HE1 0.000 . 5.500 4.231 4.193 4.285 . 0 0 "[ . 1]" 1
306 1 19 ILE HA 1 22 TRP HE3 0.000 . 5.860 6.076 6.065 6.098 0.238 2 0 "[ . 1]" 1
307 1 19 ILE HA 1 23 LEU H 0.000 . 4.320 4.072 4.000 4.138 . 0 0 "[ . 1]" 1
308 1 19 ILE HB 1 19 ILE MD 0.000 . 3.610 3.160 3.159 3.161 . 0 0 "[ . 1]" 1
309 1 19 ILE HB 1 19 ILE HG12 0.000 . 2.800 2.406 2.402 2.412 . 0 0 "[ . 1]" 1
310 1 19 ILE HB 1 19 ILE QG 0.000 . 2.600 2.183 2.182 2.184 . 0 0 "[ . 1]" 1
311 1 19 ILE HB 1 19 ILE HG13 0.000 . 2.800 2.500 2.493 2.508 . 0 0 "[ . 1]" 1
312 1 19 ILE HB 1 20 THR H 0.000 . 3.790 2.417 2.399 2.438 . 0 0 "[ . 1]" 1
313 1 19 ILE MD 1 20 THR H 0.000 . 5.930 4.435 4.425 4.444 . 0 0 "[ . 1]" 1
314 1 19 ILE MD 1 21 ASN H 0.000 . 5.680 4.824 4.822 4.827 . 0 0 "[ . 1]" 1
315 1 19 ILE MD 1 22 TRP H 0.000 . 5.220 4.090 4.076 4.104 . 0 0 "[ . 1]" 1
316 1 19 ILE MD 1 22 TRP HB2 0.000 . 5.680 4.104 4.049 4.142 . 0 0 "[ . 1]" 1
317 1 19 ILE MD 1 22 TRP QB 0.000 . 5.400 3.088 3.044 3.124 . 0 0 "[ . 1]" 1
318 1 19 ILE MD 1 22 TRP HB3 0.000 . 5.680 3.193 3.146 3.232 . 0 0 "[ . 1]" 1
319 1 19 ILE MD 1 22 TRP HE1 0.000 . 6.020 2.832 2.771 2.903 . 0 0 "[ . 1]" 1
320 1 19 ILE QG 1 20 THR H 0.000 . 5.070 4.053 4.039 4.070 . 0 0 "[ . 1]" 1
321 1 19 ILE HG12 1 20 THR H 0.000 . 5.500 4.343 4.324 4.366 . 0 0 "[ . 1]" 1
322 1 19 ILE HG13 1 20 THR H 0.000 . 5.500 4.852 4.841 4.870 . 0 0 "[ . 1]" 1
323 1 19 ILE MG 1 20 THR H 0.000 . 4.530 2.948 2.921 3.000 . 0 0 "[ . 1]" 1
324 1 19 ILE MG 1 20 THR HA 0.000 . 4.010 3.096 3.080 3.122 . 0 0 "[ . 1]" 1
325 1 19 ILE MG 1 22 TRP HD1 0.000 . 6.870 1.893 1.887 1.903 . 0 0 "[ . 1]" 1
326 1 20 THR H 1 20 THR HB 0.000 . 3.670 2.793 2.281 3.535 . 0 0 "[ . 1]" 1
327 1 20 THR H 1 20 THR MG 0.000 . 4.100 2.102 1.964 2.197 . 0 0 "[ . 1]" 1
328 1 20 THR H 1 21 ASN H 0.000 . 3.110 2.769 2.758 2.792 . 0 0 "[ . 1]" 1
329 1 20 THR HA 1 21 ASN QB 0.000 . 6.200 5.121 5.084 5.420 . 0 0 "[ . 1]" 1
330 1 20 THR HA 1 22 TRP H 0.000 . 4.910 4.366 4.325 4.419 . 0 0 "[ . 1]" 1
331 1 20 THR HA 1 23 LEU H 0.000 . 5.100 3.404 3.366 3.444 . 0 0 "[ . 1]" 1
332 1 20 THR HA 1 23 LEU MD1 0.000 . 6.060 3.067 2.574 3.263 . 0 0 "[ . 1]" 1
333 1 20 THR HA 1 23 LEU QD 0.000 . 5.290 3.039 2.564 3.226 . 0 0 "[ . 1]" 1
334 1 20 THR HA 1 23 LEU MD2 0.000 . 6.060 5.014 4.865 5.073 . 0 0 "[ . 1]" 1
335 1 20 THR HA 1 23 LEU HG 0.000 . 4.170 4.101 4.025 4.203 0.033 3 0 "[ . 1]" 1
336 1 20 THR HB 1 21 ASN H 0.000 . 3.890 3.978 3.947 4.000 0.110 9 0 "[ . 1]" 1
337 1 20 THR MG 1 21 ASN H 0.000 . 4.690 2.862 2.076 3.943 . 0 0 "[ . 1]" 1
338 1 20 THR MG 1 22 TRP HD1 0.000 . 6.520 5.268 5.216 5.317 . 0 0 "[ . 1]" 1
339 1 21 ASN H 1 22 TRP H 0.000 . 3.520 2.346 2.335 2.361 . 0 0 "[ . 1]" 1
340 1 21 ASN HA 1 24 TRP H 0.000 . 4.320 3.716 3.653 3.746 . 0 0 "[ . 1]" 1
341 1 21 ASN HA 1 24 TRP HD1 0.000 . 5.980 3.327 3.197 3.654 . 0 0 "[ . 1]" 1
342 1 21 ASN HA 1 24 TRP HE1 0.000 . 5.500 5.535 5.463 5.572 0.072 10 0 "[ . 1]" 1
343 1 21 ASN QB 1 22 TRP HD1 0.000 . 6.910 5.016 4.993 5.047 . 0 0 "[ . 1]" 1
344 1 21 ASN QB 1 24 TRP H 0.000 . 6.380 5.014 4.936 5.060 . 0 0 "[ . 1]" 1
345 1 22 TRP H 1 22 TRP HB2 0.000 . 3.520 3.356 3.343 3.370 . 0 0 "[ . 1]" 1
346 1 22 TRP H 1 22 TRP QB 0.000 . 3.340 1.989 1.974 2.005 . 0 0 "[ . 1]" 1
347 1 22 TRP H 1 22 TRP HB3 0.000 . 3.520 2.004 1.988 2.020 . 0 0 "[ . 1]" 1
348 1 22 TRP H 1 22 TRP HD1 0.000 . 3.610 2.974 2.938 3.005 . 0 0 "[ . 1]" 1
349 1 22 TRP H 1 22 TRP HE3 0.000 . 4.940 5.200 5.192 5.205 0.265 10 0 "[ . 1]" 1
350 1 22 TRP H 1 23 LEU H 0.000 . 2.800 2.400 2.367 2.443 . 0 0 "[ . 1]" 1
351 1 22 TRP HA 1 22 TRP HD1 0.000 . 4.220 4.590 4.580 4.600 0.380 1 0 "[ . 1]" 1
352 1 22 TRP HA 1 22 TRP HE3 0.000 . 3.790 3.300 3.276 3.320 . 0 0 "[ . 1]" 1
353 1 22 TRP HA 1 25 TYR H 0.000 . 4.690 3.880 3.840 3.903 . 0 0 "[ . 1]" 1
354 1 22 TRP HA 1 25 TYR HB2 0.000 . 4.110 4.124 4.112 4.140 0.030 1 0 "[ . 1]" 1
355 1 22 TRP HA 1 25 TYR HB3 0.000 . 4.110 4.143 4.132 4.163 0.053 8 0 "[ . 1]" 1
356 1 22 TRP HA 1 25 TYR QD 0.000 . 7.170 5.592 5.547 5.636 . 0 0 "[ . 1]" 1
357 1 22 TRP HA 1 25 TYR QE 0.000 . 8.630 7.472 7.441 7.510 . 0 0 "[ . 1]" 1
358 1 22 TRP QB 1 23 LEU QD 0.000 . 9.130 4.538 4.471 4.728 . 0 0 "[ . 1]" 1
359 1 22 TRP HB2 1 22 TRP HE3 0.000 . 3.750 2.433 2.422 2.445 . 0 0 "[ . 1]" 1
360 1 22 TRP HB2 1 23 LEU H 0.000 . 4.170 4.222 4.216 4.229 0.059 3 0 "[ . 1]" 1
361 1 22 TRP HB3 1 22 TRP HE3 0.000 . 3.750 3.942 3.934 3.948 0.198 1 0 "[ . 1]" 1
362 1 22 TRP HB3 1 23 LEU H 0.000 . 4.170 3.457 3.432 3.475 . 0 0 "[ . 1]" 1
363 1 22 TRP HD1 1 23 LEU QD 0.000 . 8.550 3.559 3.535 3.605 . 0 0 "[ . 1]" 1
364 1 22 TRP HE3 1 23 LEU HA 0.000 . 4.560 4.652 4.634 4.667 0.107 2 0 "[ . 1]" 1
365 1 22 TRP HZ3 1 23 LEU QD 0.000 . 7.910 4.700 4.558 5.132 . 0 0 "[ . 1]" 1
366 1 23 LEU H 1 23 LEU HB2 0.000 . 3.700 2.058 2.027 2.069 . 0 0 "[ . 1]" 1
367 1 23 LEU H 1 23 LEU QB 0.000 . 3.390 2.042 2.012 2.053 . 0 0 "[ . 1]" 1
368 1 23 LEU H 1 23 LEU HB3 0.000 . 3.700 3.424 3.399 3.432 . 0 0 "[ . 1]" 1
369 1 23 LEU H 1 23 LEU MD1 0.000 . 5.000 3.854 3.624 3.923 . 0 0 "[ . 1]" 1
370 1 23 LEU H 1 23 LEU QD 0.000 . 4.690 3.359 3.350 3.374 . 0 0 "[ . 1]" 1
371 1 23 LEU H 1 23 LEU MD2 0.000 . 5.000 3.716 3.645 3.943 . 0 0 "[ . 1]" 1
372 1 23 LEU H 1 23 LEU HG 0.000 . 2.900 2.909 2.894 2.932 0.032 1 0 "[ . 1]" 1
373 1 23 LEU H 1 24 TRP H 0.000 . 3.210 2.485 2.469 2.503 . 0 0 "[ . 1]" 1
374 1 23 LEU HA 1 23 LEU MD1 0.000 . 3.880 3.617 3.601 3.661 . 0 0 "[ . 1]" 1
375 1 23 LEU HA 1 23 LEU QD 0.000 . 3.360 1.827 1.797 1.916 . 0 0 "[ . 1]" 1
376 1 23 LEU HA 1 23 LEU MD2 0.000 . 3.880 1.832 1.802 1.923 . 0 0 "[ . 1]" 1
377 1 23 LEU HA 1 25 TYR H 0.000 . 4.660 3.743 3.680 3.790 . 0 0 "[ . 1]" 1
378 1 23 LEU HA 1 26 ILE H 0.000 . 4.600 3.390 3.331 3.475 . 0 0 "[ . 1]" 1
379 1 23 LEU HA 1 26 ILE HG12 0.000 . 4.390 2.653 2.589 2.750 . 0 0 "[ . 1]" 1
380 1 23 LEU HA 1 26 ILE HG13 0.000 . 4.390 2.504 2.407 2.620 . 0 0 "[ . 1]" 1
381 1 23 LEU QB 1 24 TRP H 0.000 . 3.890 3.012 3.001 3.021 . 0 0 "[ . 1]" 1
382 1 23 LEU HB2 1 24 TRP H 0.000 . 4.110 3.187 3.169 3.210 . 0 0 "[ . 1]" 1
383 1 23 LEU HB2 1 25 TYR H 0.000 . 5.500 5.193 5.168 5.240 . 0 0 "[ . 1]" 1
384 1 23 LEU HB3 1 24 TRP H 0.000 . 4.110 3.709 3.657 3.734 . 0 0 "[ . 1]" 1
385 1 23 LEU HB3 1 25 TYR H 0.000 . 5.500 5.164 5.120 5.196 . 0 0 "[ . 1]" 1
386 1 23 LEU QD 1 24 TRP H 0.000 . 5.780 4.239 4.226 4.244 . 0 0 "[ . 1]" 1
387 1 23 LEU MD1 1 24 TRP H 0.000 . 6.270 5.024 4.937 5.054 . 0 0 "[ . 1]" 1
388 1 23 LEU MD2 1 24 TRP H 0.000 . 6.270 4.567 4.555 4.594 . 0 0 "[ . 1]" 1
389 1 24 TRP H 1 24 TRP HB2 0.000 . 3.210 2.723 1.943 3.248 0.038 9 0 "[ . 1]" 1
390 1 24 TRP H 1 24 TRP HB3 0.000 . 3.210 2.448 1.941 3.222 0.012 3 0 "[ . 1]" 1
391 1 24 TRP H 1 24 TRP HD1 0.000 . 3.790 3.520 3.319 3.692 . 0 0 "[ . 1]" 1
392 1 24 TRP H 1 25 TYR H 0.000 . 3.240 2.590 2.570 2.616 . 0 0 "[ . 1]" 1
393 1 24 TRP H 1 25 TYR QB 0.000 . 6.380 4.250 4.234 4.270 . 0 0 "[ . 1]" 1
394 1 24 TRP HA 1 24 TRP HE3 0.000 . 4.690 3.404 3.102 4.042 . 0 0 "[ . 1]" 1
395 1 24 TRP HA 1 27 LYS QB 0.000 . 5.980 2.070 1.963 2.336 . 0 0 "[ . 1]" 1
396 1 24 TRP HA 1 27 LYS QD 0.000 . 6.380 3.736 2.730 5.287 . 0 0 "[ . 1]" 1
397 1 24 TRP QB 1 25 TYR H 0.000 . 4.240 3.192 2.934 3.361 . 0 0 "[ . 1]" 1
398 1 24 TRP HB2 1 25 TYR H 0.000 . 4.510 3.962 3.316 4.372 . 0 0 "[ . 1]" 1
399 1 24 TRP HB3 1 25 TYR H 0.000 . 4.510 3.400 3.270 3.493 . 0 0 "[ . 1]" 1
400 1 24 TRP HE3 1 25 TYR HA 0.000 . 5.510 4.698 4.409 4.955 . 0 0 "[ . 1]" 1
401 1 25 TYR H 1 25 TYR HB2 0.000 . 3.210 2.567 2.551 2.588 . 0 0 "[ . 1]" 1
402 1 25 TYR H 1 25 TYR HB3 0.000 . 3.210 2.338 2.298 2.361 . 0 0 "[ . 1]" 1
403 1 25 TYR H 1 26 ILE H 0.000 . 2.860 2.500 2.477 2.535 . 0 0 "[ . 1]" 1
404 1 25 TYR H 1 26 ILE MD 0.000 . 5.930 4.985 4.977 4.998 . 0 0 "[ . 1]" 1
405 1 25 TYR H 1 26 ILE QG 0.000 . 6.380 3.431 3.419 3.453 . 0 0 "[ . 1]" 1
406 1 25 TYR H 1 26 ILE MG 0.000 . 6.520 4.420 4.322 4.508 . 0 0 "[ . 1]" 1
407 1 25 TYR HA 1 26 ILE H 0.000 . 3.480 3.504 3.496 3.512 0.032 5 0 "[ . 1]" 1
408 1 25 TYR HB2 1 26 ILE H 0.000 . 4.600 4.119 4.098 4.157 . 0 0 "[ . 1]" 1
409 1 25 TYR HB3 1 26 ILE H 0.000 . 4.600 2.981 2.939 3.034 . 0 0 "[ . 1]" 1
410 1 25 TYR QD 1 26 ILE MG 0.000 . 8.310 2.015 1.921 2.150 . 0 0 "[ . 1]" 1
411 1 25 TYR QE 1 26 ILE MD 0.000 . 9.650 6.090 5.912 6.215 . 0 0 "[ . 1]" 1
412 1 26 ILE H 1 26 ILE HB 0.000 . 3.270 3.575 3.562 3.582 0.312 4 0 "[ . 1]" 1
413 1 26 ILE H 1 26 ILE MD 0.000 . 4.230 3.565 3.537 3.585 . 0 0 "[ . 1]" 1
414 1 26 ILE H 1 26 ILE HG12 0.000 . 2.860 2.352 2.319 2.394 . 0 0 "[ . 1]" 1
415 1 26 ILE H 1 26 ILE QG 0.000 . 2.560 1.826 1.781 1.859 . 0 0 "[ . 1]" 1
416 1 26 ILE H 1 26 ILE HG13 0.000 . 2.860 1.904 1.837 1.957 . 0 0 "[ . 1]" 1
417 1 26 ILE H 1 26 ILE MG 0.000 . 4.100 3.003 2.934 3.070 . 0 0 "[ . 1]" 1
418 1 26 ILE H 1 27 LYS H 0.000 . 3.050 1.967 1.949 1.994 . 0 0 "[ . 1]" 1
419 1 26 ILE HA 1 26 ILE MD 0.000 . 4.570 4.028 4.026 4.034 . 0 0 "[ . 1]" 1
420 1 26 ILE HA 1 26 ILE HG12 0.000 . 3.730 3.790 3.784 3.802 0.072 1 0 "[ . 1]" 1
421 1 26 ILE HA 1 26 ILE HG13 0.000 . 3.730 3.543 3.532 3.549 . 0 0 "[ . 1]" 1
422 1 26 ILE HA 1 26 ILE MG 0.000 . 3.670 2.147 2.055 2.262 . 0 0 "[ . 1]" 1
423 1 26 ILE HA 1 27 LYS H 0.000 . 3.270 3.386 3.366 3.398 0.128 4 0 "[ . 1]" 1
424 1 26 ILE HB 1 26 ILE MD 0.000 . 3.670 2.050 2.022 2.078 . 0 0 "[ . 1]" 1
425 1 26 ILE HB 1 27 LYS H 0.000 . 3.860 3.907 3.892 3.926 0.066 3 0 "[ . 1]" 1
426 1 26 ILE MD 1 27 LYS H 0.000 . 5.250 3.897 3.846 3.940 . 0 0 "[ . 1]" 1
427 1 26 ILE MD 1 27 LYS HA 0.000 . 5.190 4.128 4.114 4.140 . 0 0 "[ . 1]" 1
428 1 26 ILE MD 1 27 LYS QE 0.000 . 7.400 5.077 4.694 5.378 . 0 0 "[ . 1]" 1
429 1 26 ILE QG 1 27 LYS H 0.000 . 5.080 2.372 2.314 2.472 . 0 0 "[ . 1]" 1
430 1 26 ILE HG12 1 27 LYS H 0.000 . 5.500 3.811 3.723 3.939 . 0 0 "[ . 1]" 1
431 1 26 ILE HG13 1 27 LYS H 0.000 . 5.500 2.396 2.337 2.499 . 0 0 "[ . 1]" 1
432 1 26 ILE MG 1 27 LYS H 0.000 . 5.280 4.212 4.177 4.253 . 0 0 "[ . 1]" 1
433 1 27 LYS H 1 27 LYS HB2 0.000 . 3.580 2.130 1.968 2.600 . 0 0 "[ . 1]" 1
434 1 27 LYS H 1 27 LYS HB3 0.000 . 3.580 3.073 2.293 3.415 . 0 0 "[ . 1]" 1
435 1 27 LYS H 1 27 LYS QG 0.000 . 4.180 3.311 2.798 3.909 . 0 0 "[ . 1]" 1
436 1 27 LYS HA 1 27 LYS QD 0.000 . 5.020 3.392 2.069 4.017 . 0 0 "[ . 1]" 1
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