NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
567385 |
2me4   |
19515 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2me4
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 409
_Distance_constraint_stats_list.Viol_count 447
_Distance_constraint_stats_list.Viol_total 369.887
_Distance_constraint_stats_list.Viol_max 0.332
_Distance_constraint_stats_list.Viol_rms 0.0379
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0090
_Distance_constraint_stats_list.Viol_average_violations_only 0.0827
_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 0.385 0.031 7 0 "[ . 1]"
1 4 LEU 1.450 0.102 10 0 "[ . 1]"
1 5 LEU 3.299 0.164 5 0 "[ . 1]"
1 6 ALA 3.219 0.164 5 0 "[ . 1]"
1 7 LEU 1.785 0.128 4 0 "[ . 1]"
1 8 ASP 0.752 0.077 9 0 "[ . 1]"
1 9 LYS 1.063 0.115 5 0 "[ . 1]"
1 10 TRP 3.504 0.234 5 0 "[ . 1]"
1 11 ASN 0.002 0.002 4 0 "[ . 1]"
1 12 SER 0.000 0.000 . 0 "[ . 1]"
1 13 LEU 0.148 0.029 8 0 "[ . 1]"
1 14 TRP 0.037 0.035 9 0 "[ . 1]"
1 15 SER 0.000 0.000 . 0 "[ . 1]"
1 16 TRP 1.138 0.142 9 0 "[ . 1]"
1 17 PHE 2.757 0.235 9 0 "[ . 1]"
1 18 ASP 2.890 0.235 9 0 "[ . 1]"
1 19 ILE 2.344 0.114 4 0 "[ . 1]"
1 20 THR 1.912 0.234 9 0 "[ . 1]"
1 21 LYS 2.141 0.132 9 0 "[ . 1]"
1 22 TRP 3.846 0.129 9 0 "[ . 1]"
1 23 LEU 7.689 0.305 7 0 "[ . 1]"
1 24 TRP 6.634 0.332 4 0 "[ . 1]"
1 25 TYR 1.016 0.085 9 0 "[ . 1]"
1 26 ILE 2.786 0.227 9 0 "[ . 1]"
1 27 LYS 2.235 0.227 9 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 2 LYS QD 0.000 . 5.080 3.463 2.442 4.123 . 0 0 "[ . 1]" 1
2 1 2 LYS HA 1 3 ASP H 0.000 . 3.450 2.472 2.210 2.879 . 0 0 "[ . 1]" 1
3 1 3 ASP H 1 3 ASP QB 0.000 . 3.890 2.328 2.198 2.386 . 0 0 "[ . 1]" 1
4 1 3 ASP HA 1 4 LEU H 0.000 . 2.900 2.243 2.207 2.324 . 0 0 "[ . 1]" 1
5 1 3 ASP HA 1 5 LEU H 0.000 . 4.320 3.731 3.634 3.924 . 0 0 "[ . 1]" 1
6 1 3 ASP HA 1 6 ALA H 0.000 . 4.290 4.314 4.304 4.321 0.031 7 0 "[ . 1]" 1
7 1 3 ASP QB 1 4 LEU H 0.000 . 3.970 3.295 2.892 3.508 . 0 0 "[ . 1]" 1
8 1 3 ASP QB 1 5 LEU H 0.000 . 4.210 2.816 2.460 3.014 . 0 0 "[ . 1]" 1
9 1 3 ASP QB 1 6 ALA MB 0.000 . 5.010 1.872 1.774 2.044 . 0 0 "[ . 1]" 1
10 1 3 ASP HB2 1 4 LEU H 0.000 . 4.230 4.224 4.059 4.256 0.026 4 0 "[ . 1]" 1
11 1 3 ASP HB2 1 5 LEU H 0.000 . 4.570 4.002 3.341 4.289 . 0 0 "[ . 1]" 1
12 1 3 ASP HB3 1 4 LEU H 0.000 . 4.230 3.446 2.961 3.759 . 0 0 "[ . 1]" 1
13 1 3 ASP HB3 1 5 LEU H 0.000 . 4.570 2.879 2.532 3.090 . 0 0 "[ . 1]" 1
14 1 4 LEU H 1 4 LEU HB2 0.000 . 3.480 2.380 2.221 3.531 0.051 7 0 "[ . 1]" 1
15 1 4 LEU H 1 4 LEU QB 0.000 . 3.260 2.251 2.198 2.467 . 0 0 "[ . 1]" 1
16 1 4 LEU H 1 4 LEU HB3 0.000 . 3.480 3.415 2.519 3.517 0.037 5 0 "[ . 1]" 1
17 1 4 LEU H 1 4 LEU MD1 0.000 . 5.590 3.267 2.797 3.726 . 0 0 "[ . 1]" 1
18 1 4 LEU H 1 4 LEU MD2 0.000 . 5.590 3.556 1.939 3.831 . 0 0 "[ . 1]" 1
19 1 4 LEU H 1 4 LEU HG 0.000 . 3.390 2.364 2.229 2.485 . 0 0 "[ . 1]" 1
20 1 4 LEU H 1 5 LEU H 0.000 . 3.670 2.514 2.374 2.678 . 0 0 "[ . 1]" 1
21 1 4 LEU HA 1 4 LEU MD1 0.000 . 4.690 3.821 3.798 3.915 . 0 0 "[ . 1]" 1
22 1 4 LEU HA 1 4 LEU QD 0.000 . 4.110 2.220 1.963 3.375 . 0 0 "[ . 1]" 1
23 1 4 LEU HA 1 4 LEU MD2 0.000 . 4.690 2.261 1.970 3.685 . 0 0 "[ . 1]" 1
24 1 4 LEU HA 1 4 LEU HG 0.000 . 3.920 2.755 2.509 3.491 . 0 0 "[ . 1]" 1
25 1 4 LEU HA 1 5 LEU H 0.000 . 3.360 3.449 3.433 3.462 0.102 10 0 "[ . 1]" 1
26 1 4 LEU QB 1 10 TRP HE1 0.000 . 6.010 4.372 4.293 4.610 . 0 0 "[ . 1]" 1
27 1 4 LEU HG 1 5 LEU H 0.000 . 4.480 4.246 2.094 4.490 0.010 8 0 "[ . 1]" 1
28 1 5 LEU H 1 5 LEU HB2 0.000 . 3.450 2.157 2.135 2.174 . 0 0 "[ . 1]" 1
29 1 5 LEU H 1 5 LEU QB 0.000 . 3.120 2.137 2.116 2.153 . 0 0 "[ . 1]" 1
30 1 5 LEU H 1 5 LEU HB3 0.000 . 3.450 3.477 3.464 3.486 0.036 9 0 "[ . 1]" 1
31 1 5 LEU H 1 5 LEU MD1 0.000 . 5.090 3.325 3.266 3.356 . 0 0 "[ . 1]" 1
32 1 5 LEU H 1 5 LEU MD2 0.000 . 5.090 4.252 4.247 4.262 . 0 0 "[ . 1]" 1
33 1 5 LEU H 1 5 LEU HG 0.000 . 3.170 3.185 3.180 3.193 0.023 9 0 "[ . 1]" 1
34 1 5 LEU H 1 6 ALA H 0.000 . 3.700 2.240 2.206 2.291 . 0 0 "[ . 1]" 1
35 1 5 LEU H 1 6 ALA MB 0.000 . 6.080 3.759 3.649 3.824 . 0 0 "[ . 1]" 1
36 1 5 LEU HA 1 5 LEU HB2 0.000 . 2.990 2.992 2.990 2.993 0.003 10 0 "[ . 1]" 1
37 1 5 LEU HA 1 5 LEU HB3 0.000 . 2.990 2.646 2.640 2.652 . 0 0 "[ . 1]" 1
38 1 5 LEU HA 1 5 LEU QD 0.000 . 4.000 2.364 2.309 2.421 . 0 0 "[ . 1]" 1
39 1 5 LEU HA 1 5 LEU HG 0.000 . 3.110 2.322 2.295 2.338 . 0 0 "[ . 1]" 1
40 1 5 LEU HA 1 6 ALA H 0.000 . 3.140 3.290 3.269 3.304 0.164 5 0 "[ . 1]" 1
41 1 5 LEU HB2 1 6 ALA H 0.000 . 3.950 3.458 3.434 3.494 . 0 0 "[ . 1]" 1
42 1 5 LEU HB3 1 6 ALA H 0.000 . 3.950 3.992 3.979 4.009 0.059 4 0 "[ . 1]" 1
43 1 5 LEU MD1 1 6 ALA H 0.000 . 5.960 4.926 4.908 4.956 . 0 0 "[ . 1]" 1
44 1 5 LEU MD1 1 10 TRP HE1 0.000 . 6.520 5.488 5.484 5.494 . 0 0 "[ . 1]" 1
45 1 5 LEU MD2 1 6 ALA H 0.000 . 5.960 4.937 4.916 4.964 . 0 0 "[ . 1]" 1
46 1 5 LEU MD2 1 10 TRP HE1 0.000 . 6.520 4.112 3.993 4.209 . 0 0 "[ . 1]" 1
47 1 6 ALA H 1 6 ALA MB 0.000 . 3.450 2.012 1.967 2.136 . 0 0 "[ . 1]" 1
48 1 6 ALA H 1 7 LEU H 0.000 . 4.040 4.143 4.116 4.168 0.128 4 0 "[ . 1]" 1
49 1 6 ALA HA 1 7 LEU H 0.000 . 3.080 2.307 2.286 2.327 . 0 0 "[ . 1]" 1
50 1 6 ALA HA 1 8 ASP H 0.000 . 4.380 3.393 3.370 3.416 . 0 0 "[ . 1]" 1
51 1 6 ALA HA 1 10 TRP HE1 0.000 . 5.410 5.407 5.343 5.416 0.006 4 0 "[ . 1]" 1
52 1 6 ALA MB 1 7 LEU H 0.000 . 4.220 3.626 3.612 3.639 . 0 0 "[ . 1]" 1
53 1 6 ALA MB 1 8 ASP H 0.000 . 5.280 3.199 3.132 3.308 . 0 0 "[ . 1]" 1
54 1 6 ALA MB 1 8 ASP QB 0.000 . 7.400 3.222 2.852 3.987 . 0 0 "[ . 1]" 1
55 1 6 ALA MB 1 9 LYS H 0.000 . 5.710 2.776 2.556 2.978 . 0 0 "[ . 1]" 1
56 1 6 ALA MB 1 10 TRP HD1 0.000 . 6.520 3.819 3.730 3.893 . 0 0 "[ . 1]" 1
57 1 7 LEU H 1 7 LEU HB2 0.000 . 3.550 2.216 2.042 2.441 . 0 0 "[ . 1]" 1
58 1 7 LEU H 1 7 LEU QB 0.000 . 3.270 2.192 2.027 2.400 . 0 0 "[ . 1]" 1
59 1 7 LEU H 1 7 LEU HB3 0.000 . 3.550 3.498 3.415 3.542 . 0 0 "[ . 1]" 1
60 1 7 LEU H 1 7 LEU MD1 0.000 . 5.310 3.248 2.810 3.642 . 0 0 "[ . 1]" 1
61 1 7 LEU H 1 7 LEU MD2 0.000 . 5.310 3.793 3.480 3.981 . 0 0 "[ . 1]" 1
62 1 7 LEU H 1 7 LEU HG 0.000 . 3.210 2.476 2.016 2.919 . 0 0 "[ . 1]" 1
63 1 7 LEU H 1 8 ASP H 0.000 . 4.110 2.827 2.816 2.843 . 0 0 "[ . 1]" 1
64 1 7 LEU HA 1 7 LEU HG 0.000 . 3.700 2.515 2.308 2.740 . 0 0 "[ . 1]" 1
65 1 7 LEU HA 1 8 ASP H 0.000 . 3.420 3.495 3.493 3.497 0.077 9 0 "[ . 1]" 1
66 1 7 LEU HA 1 10 TRP HB2 0.000 . 3.700 2.096 1.999 2.233 . 0 0 "[ . 1]" 1
67 1 7 LEU HA 1 10 TRP QB 0.000 . 3.520 2.083 1.988 2.216 . 0 0 "[ . 1]" 1
68 1 7 LEU HA 1 10 TRP HB3 0.000 . 3.700 3.612 3.525 3.705 0.005 10 0 "[ . 1]" 1
69 1 7 LEU HA 1 10 TRP HD1 0.000 . 4.540 2.154 2.007 2.277 . 0 0 "[ . 1]" 1
70 1 7 LEU QB 1 8 ASP H 0.000 . 3.900 2.849 2.804 2.892 . 0 0 "[ . 1]" 1
71 1 7 LEU QB 1 10 TRP HD1 0.000 . 5.760 4.238 4.131 4.331 . 0 0 "[ . 1]" 1
72 1 7 LEU HB2 1 8 ASP H 0.000 . 4.070 2.987 2.880 3.131 . 0 0 "[ . 1]" 1
73 1 7 LEU HB3 1 8 ASP H 0.000 . 4.070 3.629 3.399 3.849 . 0 0 "[ . 1]" 1
74 1 7 LEU QD 1 10 TRP HD1 0.000 . 6.130 3.510 3.132 3.858 . 0 0 "[ . 1]" 1
75 1 7 LEU QD 1 10 TRP HE3 0.000 . 8.070 4.799 4.587 5.132 . 0 0 "[ . 1]" 1
76 1 7 LEU QD 1 14 TRP HD1 0.000 . 8.070 4.465 3.739 5.601 . 0 0 "[ . 1]" 1
77 1 7 LEU MD1 1 8 ASP H 0.000 . 6.520 4.708 4.373 4.904 . 0 0 "[ . 1]" 1
78 1 7 LEU MD1 1 10 TRP HD1 0.000 . 6.520 5.156 5.005 5.327 . 0 0 "[ . 1]" 1
79 1 7 LEU MD2 1 8 ASP H 0.000 . 6.520 4.745 4.581 4.896 . 0 0 "[ . 1]" 1
80 1 7 LEU MD2 1 10 TRP HD1 0.000 . 6.520 3.577 3.159 4.003 . 0 0 "[ . 1]" 1
81 1 8 ASP H 1 9 LYS H 0.000 . 4.290 2.652 2.582 2.695 . 0 0 "[ . 1]" 1
82 1 8 ASP HA 1 11 ASN QB 0.000 . 4.580 3.776 3.524 3.979 . 0 0 "[ . 1]" 1
83 1 8 ASP QB 1 9 LYS HA 0.000 . 5.270 4.175 4.077 4.446 . 0 0 "[ . 1]" 1
84 1 8 ASP QB 1 9 LYS HB2 0.000 . 6.380 3.930 3.746 4.509 . 0 0 "[ . 1]" 1
85 1 8 ASP QB 1 9 LYS QB 0.000 . 6.040 3.831 3.664 4.352 . 0 0 "[ . 1]" 1
86 1 8 ASP QB 1 9 LYS HB3 0.000 . 6.380 5.319 5.179 5.731 . 0 0 "[ . 1]" 1
87 1 8 ASP QB 1 9 LYS QG 0.000 . 7.260 4.412 3.940 5.691 . 0 0 "[ . 1]" 1
88 1 8 ASP QB 1 10 TRP H 0.000 . 6.350 4.689 4.592 5.003 . 0 0 "[ . 1]" 1
89 1 9 LYS H 1 9 LYS HB2 0.000 . 3.950 2.137 2.084 2.231 . 0 0 "[ . 1]" 1
90 1 9 LYS H 1 9 LYS QB 0.000 . 3.680 2.100 2.057 2.162 . 0 0 "[ . 1]" 1
91 1 9 LYS H 1 9 LYS HB3 0.000 . 3.950 3.117 2.881 3.185 . 0 0 "[ . 1]" 1
92 1 9 LYS H 1 9 LYS QG 0.000 . 5.020 3.732 3.584 4.046 . 0 0 "[ . 1]" 1
93 1 9 LYS H 1 10 TRP H 0.000 . 3.950 2.203 2.179 2.286 . 0 0 "[ . 1]" 1
94 1 9 LYS HA 1 9 LYS HB2 0.000 . 2.830 2.834 2.724 2.866 0.036 9 0 "[ . 1]" 1
95 1 9 LYS HA 1 9 LYS HB3 0.000 . 2.830 2.874 2.851 2.945 0.115 5 0 "[ . 1]" 1
96 1 9 LYS HA 1 9 LYS QD 0.000 . 4.400 3.001 2.071 3.783 . 0 0 "[ . 1]" 1
97 1 9 LYS HA 1 10 TRP H 0.000 . 3.420 3.458 3.457 3.460 0.040 5 0 "[ . 1]" 1
98 1 9 LYS HA 1 12 SER H 0.000 . 4.940 4.246 4.188 4.331 . 0 0 "[ . 1]" 1
99 1 9 LYS HB2 1 10 TRP H 0.000 . 3.890 3.527 3.470 3.723 . 0 0 "[ . 1]" 1
100 1 9 LYS HB3 1 10 TRP H 0.000 . 3.890 3.373 3.194 3.429 . 0 0 "[ . 1]" 1
101 1 9 LYS QG 1 10 TRP H 0.000 . 6.070 4.606 4.461 4.716 . 0 0 "[ . 1]" 1
102 1 10 TRP H 1 10 TRP HB2 0.000 . 3.390 2.097 2.065 2.139 . 0 0 "[ . 1]" 1
103 1 10 TRP H 1 10 TRP QB 0.000 . 3.200 2.080 2.049 2.120 . 0 0 "[ . 1]" 1
104 1 10 TRP H 1 10 TRP HB3 0.000 . 3.390 3.443 3.425 3.466 0.076 4 0 "[ . 1]" 1
105 1 10 TRP H 1 10 TRP HD1 0.000 . 4.110 2.682 2.628 2.763 . 0 0 "[ . 1]" 1
106 1 10 TRP H 1 11 ASN H 0.000 . 3.890 2.527 2.420 2.611 . 0 0 "[ . 1]" 1
107 1 10 TRP HA 1 10 TRP HD1 0.000 . 4.290 3.896 3.854 3.957 . 0 0 "[ . 1]" 1
108 1 10 TRP HA 1 10 TRP HE1 0.000 . 5.500 5.091 5.040 5.162 . 0 0 "[ . 1]" 1
109 1 10 TRP HA 1 10 TRP HE3 0.000 . 3.110 3.136 3.114 3.145 0.035 10 0 "[ . 1]" 1
110 1 10 TRP HA 1 10 TRP HZ3 0.000 . 5.500 5.172 5.164 5.179 . 0 0 "[ . 1]" 1
111 1 10 TRP HA 1 13 LEU H 0.000 . 4.380 3.173 3.157 3.184 . 0 0 "[ . 1]" 1
112 1 10 TRP HA 1 13 LEU QB 0.000 . 5.200 2.809 2.675 2.924 . 0 0 "[ . 1]" 1
113 1 10 TRP QB 1 10 TRP HE3 0.000 . 3.630 2.520 2.515 2.531 . 0 0 "[ . 1]" 1
114 1 10 TRP QB 1 14 TRP HD1 0.000 . 6.380 3.237 2.467 5.707 . 0 0 "[ . 1]" 1
115 1 10 TRP HB2 1 10 TRP HE3 0.000 . 3.830 4.059 4.056 4.064 0.234 5 0 "[ . 1]" 1
116 1 10 TRP HB2 1 11 ASN H 0.000 . 4.070 2.979 2.905 3.045 . 0 0 "[ . 1]" 1
117 1 10 TRP HB3 1 10 TRP HE3 0.000 . 3.830 2.545 2.539 2.556 . 0 0 "[ . 1]" 1
118 1 10 TRP HB3 1 11 ASN H 0.000 . 4.070 3.619 3.570 3.682 . 0 0 "[ . 1]" 1
119 1 10 TRP HD1 1 13 LEU QD 0.000 . 8.070 4.906 4.643 5.337 . 0 0 "[ . 1]" 1
120 1 10 TRP HE3 1 13 LEU MD1 0.000 . 5.770 2.831 2.561 3.343 . 0 0 "[ . 1]" 1
121 1 10 TRP HE3 1 13 LEU MD2 0.000 . 5.770 3.513 2.947 4.157 . 0 0 "[ . 1]" 1
122 1 10 TRP HZ3 1 13 LEU MD1 0.000 . 6.050 3.346 2.805 3.944 . 0 0 "[ . 1]" 1
123 1 10 TRP HZ3 1 13 LEU QD 0.000 . 5.710 2.544 2.256 3.149 . 0 0 "[ . 1]" 1
124 1 10 TRP HZ3 1 13 LEU MD2 0.000 . 6.050 2.736 2.271 3.504 . 0 0 "[ . 1]" 1
125 1 11 ASN H 1 11 ASN HB2 0.000 . 3.890 2.168 2.019 2.310 . 0 0 "[ . 1]" 1
126 1 11 ASN H 1 11 ASN QB 0.000 . 3.650 2.094 1.991 2.165 . 0 0 "[ . 1]" 1
127 1 11 ASN H 1 11 ASN HB3 0.000 . 3.890 2.863 2.615 3.484 . 0 0 "[ . 1]" 1
128 1 11 ASN HA 1 13 LEU H 0.000 . 4.850 4.419 4.366 4.557 . 0 0 "[ . 1]" 1
129 1 11 ASN HA 1 14 TRP H 0.000 . 4.600 3.531 3.526 3.536 . 0 0 "[ . 1]" 1
130 1 11 ASN HA 1 14 TRP HB2 0.000 . 4.260 2.794 2.613 3.833 . 0 0 "[ . 1]" 1
131 1 11 ASN HA 1 14 TRP QB 0.000 . 4.040 2.622 2.386 2.767 . 0 0 "[ . 1]" 1
132 1 11 ASN HA 1 14 TRP HB3 0.000 . 4.260 3.979 2.410 4.262 0.002 4 0 "[ . 1]" 1
133 1 11 ASN HA 1 14 TRP HD1 0.000 . 4.790 2.498 2.067 2.808 . 0 0 "[ . 1]" 1
134 1 12 SER H 1 13 LEU H 0.000 . 4.230 2.572 2.555 2.604 . 0 0 "[ . 1]" 1
135 1 12 SER HA 1 14 TRP H 0.000 . 4.910 4.091 4.040 4.277 . 0 0 "[ . 1]" 1
136 1 12 SER HA 1 15 SER H 0.000 . 4.320 3.573 3.552 3.647 . 0 0 "[ . 1]" 1
137 1 12 SER HA 1 15 SER QB 0.000 . 4.090 3.033 2.929 3.160 . 0 0 "[ . 1]" 1
138 1 12 SER QB 1 13 LEU H 0.000 . 4.170 2.736 2.535 3.391 . 0 0 "[ . 1]" 1
139 1 12 SER HB2 1 13 LEU H 0.000 . 4.320 3.200 2.581 3.798 . 0 0 "[ . 1]" 1
140 1 12 SER HB3 1 13 LEU H 0.000 . 4.320 3.302 2.682 4.025 . 0 0 "[ . 1]" 1
141 1 13 LEU H 1 13 LEU HB2 0.000 . 3.580 2.100 2.031 2.195 . 0 0 "[ . 1]" 1
142 1 13 LEU H 1 13 LEU QB 0.000 . 3.240 2.082 2.016 2.173 . 0 0 "[ . 1]" 1
143 1 13 LEU H 1 13 LEU HB3 0.000 . 3.580 3.448 3.403 3.503 . 0 0 "[ . 1]" 1
144 1 13 LEU H 1 13 LEU MD1 0.000 . 5.530 2.613 1.966 3.162 . 0 0 "[ . 1]" 1
145 1 13 LEU H 1 13 LEU MD2 0.000 . 5.530 4.164 4.063 4.233 . 0 0 "[ . 1]" 1
146 1 13 LEU H 1 13 LEU HG 0.000 . 3.140 3.143 3.137 3.148 0.008 8 0 "[ . 1]" 1
147 1 13 LEU H 1 14 TRP H 0.000 . 3.580 2.497 2.459 2.506 . 0 0 "[ . 1]" 1
148 1 13 LEU HA 1 13 LEU HB2 0.000 . 2.990 2.995 2.974 3.019 0.029 8 0 "[ . 1]" 1
149 1 13 LEU HA 1 13 LEU HB3 0.000 . 2.990 2.662 2.589 2.718 . 0 0 "[ . 1]" 1
150 1 13 LEU HA 1 13 LEU MD1 0.000 . 4.350 3.518 3.333 3.644 . 0 0 "[ . 1]" 1
151 1 13 LEU HA 1 13 LEU MD2 0.000 . 4.350 2.892 2.558 3.307 . 0 0 "[ . 1]" 1
152 1 13 LEU HA 1 13 LEU HG 0.000 . 3.830 2.165 2.146 2.188 . 0 0 "[ . 1]" 1
153 1 13 LEU HA 1 16 TRP HD1 0.000 . 4.450 3.805 3.778 3.823 . 0 0 "[ . 1]" 1
154 1 13 LEU HA 1 16 TRP HE1 0.000 . 4.850 2.008 1.995 2.030 . 0 0 "[ . 1]" 1
155 1 13 LEU HA 1 16 TRP HE3 0.000 . 5.500 5.419 5.395 5.447 . 0 0 "[ . 1]" 1
156 1 13 LEU HA 1 16 TRP HZ2 0.000 . 5.410 2.665 2.630 2.705 . 0 0 "[ . 1]" 1
157 1 13 LEU QB 1 14 TRP H 0.000 . 3.670 2.831 2.767 2.884 . 0 0 "[ . 1]" 1
158 1 13 LEU HB2 1 14 TRP H 0.000 . 3.950 2.970 2.862 3.058 . 0 0 "[ . 1]" 1
159 1 13 LEU HB3 1 14 TRP H 0.000 . 3.950 3.589 3.455 3.730 . 0 0 "[ . 1]" 1
160 1 13 LEU QD 1 14 TRP H 0.000 . 6.240 4.062 3.792 4.231 . 0 0 "[ . 1]" 1
161 1 13 LEU QD 1 16 TRP HD1 0.000 . 8.070 5.369 5.216 5.533 . 0 0 "[ . 1]" 1
162 1 13 LEU QD 1 16 TRP HZ2 0.000 . 5.980 2.197 1.935 2.629 . 0 0 "[ . 1]" 1
163 1 13 LEU MD1 1 14 TRP H 0.000 . 6.520 4.370 3.929 4.685 . 0 0 "[ . 1]" 1
164 1 13 LEU MD1 1 16 TRP HZ2 0.000 . 6.520 3.614 3.495 3.762 . 0 0 "[ . 1]" 1
165 1 13 LEU MD1 1 17 PHE QD 0.000 . 8.650 5.799 4.901 6.422 . 0 0 "[ . 1]" 1
166 1 13 LEU MD2 1 14 TRP H 0.000 . 6.520 4.911 4.816 5.034 . 0 0 "[ . 1]" 1
167 1 13 LEU MD2 1 16 TRP HZ2 0.000 . 6.520 2.220 1.943 2.691 . 0 0 "[ . 1]" 1
168 1 13 LEU MD2 1 17 PHE QD 0.000 . 8.650 3.633 2.215 4.560 . 0 0 "[ . 1]" 1
169 1 14 TRP H 1 14 TRP HB2 0.000 . 3.700 2.217 2.049 2.856 . 0 0 "[ . 1]" 1
170 1 14 TRP H 1 14 TRP QB 0.000 . 3.440 2.114 2.007 2.306 . 0 0 "[ . 1]" 1
171 1 14 TRP H 1 14 TRP HB3 0.000 . 3.700 3.330 2.050 3.532 . 0 0 "[ . 1]" 1
172 1 14 TRP H 1 14 TRP HD1 0.000 . 4.320 3.469 2.935 4.355 0.035 9 0 "[ . 1]" 1
173 1 14 TRP H 1 15 SER H 0.000 . 3.760 2.600 2.578 2.631 . 0 0 "[ . 1]" 1
174 1 14 TRP HA 1 14 TRP HD1 0.000 . 5.000 4.426 4.054 4.748 . 0 0 "[ . 1]" 1
175 1 14 TRP HA 1 14 TRP HE3 0.000 . 3.330 2.213 1.726 2.869 . 0 0 "[ . 1]" 1
176 1 14 TRP HA 1 17 PHE QD 0.000 . 7.630 5.554 5.221 6.014 . 0 0 "[ . 1]" 1
177 1 14 TRP HB2 1 15 SER H 0.000 . 4.510 3.347 3.142 4.401 . 0 0 "[ . 1]" 1
178 1 14 TRP HB3 1 15 SER H 0.000 . 4.510 3.829 3.307 4.056 . 0 0 "[ . 1]" 1
179 1 15 SER H 1 15 SER HB2 0.000 . 3.830 2.337 2.054 2.771 . 0 0 "[ . 1]" 1
180 1 15 SER H 1 15 SER QB 0.000 . 3.650 2.131 2.038 2.207 . 0 0 "[ . 1]" 1
181 1 15 SER H 1 15 SER HB3 0.000 . 3.830 2.773 2.220 3.512 . 0 0 "[ . 1]" 1
182 1 15 SER H 1 16 TRP H 0.000 . 4.010 2.568 2.564 2.575 . 0 0 "[ . 1]" 1
183 1 15 SER QB 1 16 TRP H 0.000 . 4.390 2.853 2.803 2.900 . 0 0 "[ . 1]" 1
184 1 15 SER QB 1 17 PHE H 0.000 . 5.920 4.631 4.597 4.701 . 0 0 "[ . 1]" 1
185 1 15 SER HB2 1 16 TRP H 0.000 . 4.760 3.735 2.958 4.194 . 0 0 "[ . 1]" 1
186 1 15 SER HB3 1 16 TRP H 0.000 . 4.760 3.066 2.871 3.703 . 0 0 "[ . 1]" 1
187 1 16 TRP H 1 16 TRP HB2 0.000 . 3.760 3.669 3.667 3.673 . 0 0 "[ . 1]" 1
188 1 16 TRP H 1 16 TRP HB3 0.000 . 3.760 3.203 3.176 3.243 . 0 0 "[ . 1]" 1
189 1 16 TRP H 1 16 TRP HD1 0.000 . 4.660 2.325 2.231 2.427 . 0 0 "[ . 1]" 1
190 1 16 TRP H 1 17 PHE H 0.000 . 3.670 2.018 1.994 2.087 . 0 0 "[ . 1]" 1
191 1 16 TRP HA 1 16 TRP HD1 0.000 . 4.290 4.085 4.017 4.151 . 0 0 "[ . 1]" 1
192 1 16 TRP QB 1 16 TRP HE3 0.000 . 3.600 2.447 2.428 2.468 . 0 0 "[ . 1]" 1
193 1 16 TRP QB 1 17 PHE H 0.000 . 4.040 3.508 3.329 3.643 . 0 0 "[ . 1]" 1
194 1 16 TRP HB2 1 16 TRP HE3 0.000 . 3.890 2.468 2.450 2.490 . 0 0 "[ . 1]" 1
195 1 16 TRP HB2 1 17 PHE H 0.000 . 4.320 3.758 3.539 3.931 . 0 0 "[ . 1]" 1
196 1 16 TRP HB3 1 16 TRP HE3 0.000 . 3.890 4.004 3.973 4.032 0.142 9 0 "[ . 1]" 1
197 1 16 TRP HB3 1 17 PHE H 0.000 . 4.320 4.204 4.053 4.306 . 0 0 "[ . 1]" 1
198 1 16 TRP HE3 1 17 PHE H 0.000 . 5.500 3.913 3.556 4.052 . 0 0 "[ . 1]" 1
199 1 16 TRP HE3 1 17 PHE HA 0.000 . 4.600 3.742 3.537 3.993 . 0 0 "[ . 1]" 1
200 1 16 TRP HZ2 1 17 PHE QB 0.000 . 6.380 4.443 4.129 4.591 . 0 0 "[ . 1]" 1
201 1 17 PHE H 1 17 PHE HB2 0.000 . 3.450 2.095 2.065 2.126 . 0 0 "[ . 1]" 1
202 1 17 PHE H 1 17 PHE HB3 0.000 . 3.450 3.075 3.002 3.136 . 0 0 "[ . 1]" 1
203 1 17 PHE H 1 18 ASP H 0.000 . 4.140 3.061 3.049 3.069 . 0 0 "[ . 1]" 1
204 1 17 PHE HA 1 18 ASP H 0.000 . 3.300 2.814 2.807 2.820 . 0 0 "[ . 1]" 1
205 1 17 PHE HB2 1 18 ASP H 0.000 . 4.110 4.322 4.301 4.345 0.235 9 0 "[ . 1]" 1
206 1 17 PHE HB3 1 18 ASP H 0.000 . 4.110 4.174 4.158 4.191 0.081 3 0 "[ . 1]" 1
207 1 17 PHE QD 1 18 ASP H 0.000 . 7.630 4.550 4.379 4.649 . 0 0 "[ . 1]" 1
208 1 17 PHE QD 1 19 ILE HB 0.000 . 7.630 6.243 5.061 6.746 . 0 0 "[ . 1]" 1
209 1 17 PHE QD 1 19 ILE MD 0.000 . 8.650 3.837 2.588 4.636 . 0 0 "[ . 1]" 1
210 1 17 PHE QD 1 19 ILE MG 0.000 . 8.650 6.097 4.998 6.596 . 0 0 "[ . 1]" 1
211 1 18 ASP H 1 18 ASP HB2 0.000 . 3.580 2.801 2.111 3.582 0.002 8 0 "[ . 1]" 1
212 1 18 ASP H 1 18 ASP HB3 0.000 . 3.580 2.736 2.436 2.966 . 0 0 "[ . 1]" 1
213 1 18 ASP H 1 19 ILE H 0.000 . 4.290 4.224 4.078 4.307 0.017 10 0 "[ . 1]" 1
214 1 18 ASP HA 1 19 ILE H 0.000 . 3.170 2.280 2.238 2.365 . 0 0 "[ . 1]" 1
215 1 18 ASP QB 1 21 LYS H 0.000 . 5.200 3.674 3.471 4.177 . 0 0 "[ . 1]" 1
216 1 18 ASP QB 1 21 LYS QB 0.000 . 7.260 3.305 2.994 3.546 . 0 0 "[ . 1]" 1
217 1 18 ASP QB 1 21 LYS QG 0.000 . 6.220 3.810 3.577 4.048 . 0 0 "[ . 1]" 1
218 1 18 ASP HB2 1 19 ILE H 0.000 . 4.660 4.376 3.898 4.687 0.027 4 0 "[ . 1]" 1
219 1 18 ASP HB2 1 21 LYS HG2 0.000 . 7.260 6.265 5.289 6.985 . 0 0 "[ . 1]" 1
220 1 18 ASP HB2 1 21 LYS HG3 0.000 . 7.260 4.857 4.010 5.487 . 0 0 "[ . 1]" 1
221 1 18 ASP HB3 1 19 ILE H 0.000 . 4.660 4.394 4.176 4.586 . 0 0 "[ . 1]" 1
222 1 18 ASP HB3 1 21 LYS HG2 0.000 . 7.260 5.977 5.150 6.866 . 0 0 "[ . 1]" 1
223 1 18 ASP HB3 1 21 LYS HG3 0.000 . 7.260 4.515 3.746 5.425 . 0 0 "[ . 1]" 1
224 1 19 ILE H 1 19 ILE HB 0.000 . 3.300 2.393 2.262 2.413 . 0 0 "[ . 1]" 1
225 1 19 ILE H 1 19 ILE MD 0.000 . 5.030 3.162 1.883 3.334 . 0 0 "[ . 1]" 1
226 1 19 ILE H 1 19 ILE HG12 0.000 . 3.860 2.359 2.173 3.880 0.020 9 0 "[ . 1]" 1
227 1 19 ILE H 1 19 ILE QG 0.000 . 3.650 2.289 2.156 3.341 . 0 0 "[ . 1]" 1
228 1 19 ILE H 1 19 ILE HG13 0.000 . 3.860 3.610 3.593 3.646 . 0 0 "[ . 1]" 1
229 1 19 ILE H 1 19 ILE MG 0.000 . 4.530 3.713 3.674 3.720 . 0 0 "[ . 1]" 1
230 1 19 ILE H 1 20 THR H 0.000 . 3.330 2.397 2.376 2.434 . 0 0 "[ . 1]" 1
231 1 19 ILE H 1 21 LYS H 0.000 . 4.940 4.337 4.310 4.368 . 0 0 "[ . 1]" 1
232 1 19 ILE HA 1 19 ILE HB 0.000 . 2.900 3.011 3.010 3.014 0.114 4 0 "[ . 1]" 1
233 1 19 ILE HA 1 19 ILE MD 0.000 . 4.510 2.022 1.935 2.779 . 0 0 "[ . 1]" 1
234 1 19 ILE HA 1 19 ILE HG12 0.000 . 3.920 3.132 3.072 3.584 . 0 0 "[ . 1]" 1
235 1 19 ILE HA 1 19 ILE QG 0.000 . 3.690 2.872 2.282 2.947 . 0 0 "[ . 1]" 1
236 1 19 ILE HA 1 19 ILE HG13 0.000 . 3.920 3.561 2.309 3.705 . 0 0 "[ . 1]" 1
237 1 19 ILE HA 1 21 LYS H 0.000 . 4.320 3.738 3.710 3.781 . 0 0 "[ . 1]" 1
238 1 19 ILE HA 1 22 TRP H 0.000 . 3.980 3.150 3.093 3.179 . 0 0 "[ . 1]" 1
239 1 19 ILE HA 1 22 TRP HB2 0.000 . 4.480 2.512 2.415 2.557 . 0 0 "[ . 1]" 1
240 1 19 ILE HA 1 22 TRP QB 0.000 . 4.310 2.491 2.396 2.534 . 0 0 "[ . 1]" 1
241 1 19 ILE HA 1 22 TRP HB3 0.000 . 4.480 4.089 3.986 4.136 . 0 0 "[ . 1]" 1
242 1 19 ILE HA 1 22 TRP HD1 0.000 . 3.980 3.647 3.464 3.708 . 0 0 "[ . 1]" 1
243 1 19 ILE HA 1 22 TRP HE1 0.000 . 5.500 5.249 5.135 5.283 . 0 0 "[ . 1]" 1
244 1 19 ILE HA 1 22 TRP HE3 0.000 . 5.380 5.484 5.464 5.492 0.112 4 0 "[ . 1]" 1
245 1 19 ILE HB 1 19 ILE MD 0.000 . 3.700 3.094 2.225 3.199 . 0 0 "[ . 1]" 1
246 1 19 ILE HB 1 19 ILE HG12 0.000 . 2.990 2.474 2.465 2.526 . 0 0 "[ . 1]" 1
247 1 19 ILE HB 1 19 ILE HG13 0.000 . 2.990 2.534 2.475 3.028 0.038 9 0 "[ . 1]" 1
248 1 19 ILE HB 1 20 THR H 0.000 . 3.700 2.983 2.940 3.184 . 0 0 "[ . 1]" 1
249 1 19 ILE MD 1 22 TRP HD1 0.000 . 6.520 4.204 4.017 5.342 . 0 0 "[ . 1]" 1
250 1 19 ILE QG 1 20 THR H 0.000 . 6.010 4.152 4.076 4.698 . 0 0 "[ . 1]" 1
251 1 19 ILE MG 1 20 THR H 0.000 . 4.260 3.734 3.641 3.750 . 0 0 "[ . 1]" 1
252 1 19 ILE MG 1 21 LYS H 0.000 . 6.020 4.592 4.543 4.628 . 0 0 "[ . 1]" 1
253 1 19 ILE MG 1 22 TRP H 0.000 . 5.620 3.406 3.349 3.425 . 0 0 "[ . 1]" 1
254 1 19 ILE MG 1 22 TRP HD1 0.000 . 6.520 4.207 4.176 4.228 . 0 0 "[ . 1]" 1
255 1 19 ILE MG 1 22 TRP HE1 0.000 . 6.490 5.316 5.311 5.320 . 0 0 "[ . 1]" 1
256 1 20 THR H 1 20 THR HB 0.000 . 3.610 3.079 2.369 3.555 . 0 0 "[ . 1]" 1
257 1 20 THR H 1 20 THR MG 0.000 . 3.790 2.127 1.995 2.365 . 0 0 "[ . 1]" 1
258 1 20 THR H 1 21 LYS H 0.000 . 3.330 2.783 2.705 2.796 . 0 0 "[ . 1]" 1
259 1 20 THR H 1 22 TRP H 0.000 . 4.970 3.980 3.911 4.000 . 0 0 "[ . 1]" 1
260 1 20 THR HA 1 22 TRP H 0.000 . 4.350 3.754 3.710 3.790 . 0 0 "[ . 1]" 1
261 1 20 THR HA 1 23 LEU H 0.000 . 4.140 2.983 2.930 3.013 . 0 0 "[ . 1]" 1
262 1 20 THR HA 1 23 LEU HB2 0.000 . 3.580 2.155 2.136 2.208 . 0 0 "[ . 1]" 1
263 1 20 THR HA 1 23 LEU QB 0.000 . 3.210 2.142 2.124 2.194 . 0 0 "[ . 1]" 1
264 1 20 THR HA 1 23 LEU HB3 0.000 . 3.580 3.747 3.735 3.814 0.234 9 0 "[ . 1]" 1
265 1 20 THR HA 1 23 LEU MD1 0.000 . 6.520 4.557 4.253 4.600 . 0 0 "[ . 1]" 1
266 1 20 THR HA 1 23 LEU QD 0.000 . 5.440 3.578 3.538 3.865 . 0 0 "[ . 1]" 1
267 1 20 THR HA 1 23 LEU MD2 0.000 . 6.520 3.765 3.682 4.437 . 0 0 "[ . 1]" 1
268 1 20 THR HA 1 23 LEU HG 0.000 . 3.610 3.346 3.322 3.433 . 0 0 "[ . 1]" 1
269 1 20 THR HA 1 24 TRP H 0.000 . 5.130 3.747 3.659 3.774 . 0 0 "[ . 1]" 1
270 1 20 THR HB 1 21 LYS H 0.000 . 3.790 3.723 3.566 3.851 0.061 10 0 "[ . 1]" 1
271 1 20 THR MG 1 21 LYS H 0.000 . 5.090 3.147 1.894 4.044 . 0 0 "[ . 1]" 1
272 1 20 THR MG 1 23 LEU H 0.000 . 6.430 4.750 4.699 4.804 . 0 0 "[ . 1]" 1
273 1 20 THR MG 1 24 TRP H 0.000 . 6.430 5.056 4.678 5.318 . 0 0 "[ . 1]" 1
274 1 21 LYS H 1 21 LYS HB2 0.000 . 3.420 1.927 1.905 1.932 . 0 0 "[ . 1]" 1
275 1 21 LYS H 1 21 LYS QB 0.000 . 3.180 1.913 1.891 1.918 . 0 0 "[ . 1]" 1
276 1 21 LYS H 1 21 LYS HB3 0.000 . 3.420 3.227 3.182 3.238 . 0 0 "[ . 1]" 1
277 1 21 LYS H 1 21 LYS QD 0.000 . 6.100 4.525 4.511 4.529 . 0 0 "[ . 1]" 1
278 1 21 LYS H 1 21 LYS QE 0.000 . 6.380 5.550 5.453 5.614 . 0 0 "[ . 1]" 1
279 1 21 LYS H 1 21 LYS HG2 0.000 . 3.610 3.702 3.690 3.742 0.132 9 0 "[ . 1]" 1
280 1 21 LYS H 1 21 LYS HG3 0.000 . 3.610 3.625 3.618 3.654 0.044 9 0 "[ . 1]" 1
281 1 21 LYS H 1 22 TRP HD1 0.000 . 4.630 4.651 4.639 4.703 0.073 9 0 "[ . 1]" 1
282 1 21 LYS H 1 23 LEU H 0.000 . 4.720 4.114 4.061 4.132 . 0 0 "[ . 1]" 1
283 1 21 LYS HA 1 21 LYS HB2 0.000 . 2.900 2.887 2.871 2.891 . 0 0 "[ . 1]" 1
284 1 21 LYS HA 1 21 LYS QB 0.000 . 2.650 2.555 2.553 2.557 . 0 0 "[ . 1]" 1
285 1 21 LYS HA 1 21 LYS HB3 0.000 . 2.900 2.849 2.846 2.869 . 0 0 "[ . 1]" 1
286 1 21 LYS HA 1 21 LYS HG2 0.000 . 3.730 1.956 1.952 1.957 . 0 0 "[ . 1]" 1
287 1 21 LYS HA 1 21 LYS QG 0.000 . 3.500 1.941 1.937 1.942 . 0 0 "[ . 1]" 1
288 1 21 LYS HA 1 21 LYS HG3 0.000 . 3.730 3.258 3.240 3.261 . 0 0 "[ . 1]" 1
289 1 21 LYS HA 1 24 TRP H 0.000 . 4.600 3.704 3.639 3.721 . 0 0 "[ . 1]" 1
290 1 21 LYS HA 1 24 TRP HB2 0.000 . 3.700 2.912 2.869 2.938 . 0 0 "[ . 1]" 1
291 1 21 LYS HA 1 24 TRP QB 0.000 . 3.450 2.767 2.687 2.791 . 0 0 "[ . 1]" 1
292 1 21 LYS HA 1 24 TRP HB3 0.000 . 3.700 3.457 3.241 3.508 . 0 0 "[ . 1]" 1
293 1 21 LYS QB 1 22 TRP HD1 0.000 . 4.260 2.957 2.942 3.014 . 0 0 "[ . 1]" 1
294 1 21 LYS QB 1 22 TRP HE1 0.000 . 6.380 4.984 4.963 5.087 . 0 0 "[ . 1]" 1
295 1 21 LYS HB2 1 22 TRP H 0.000 . 3.860 3.189 3.170 3.200 . 0 0 "[ . 1]" 1
296 1 21 LYS HB2 1 22 TRP HD1 0.000 . 4.630 3.930 3.910 4.041 . 0 0 "[ . 1]" 1
297 1 21 LYS HB3 1 22 TRP H 0.000 . 3.860 3.221 3.163 3.240 . 0 0 "[ . 1]" 1
298 1 21 LYS HB3 1 22 TRP HD1 0.000 . 4.630 3.057 3.042 3.110 . 0 0 "[ . 1]" 1
299 1 21 LYS QD 1 22 TRP H 0.000 . 6.380 4.816 4.754 4.836 . 0 0 "[ . 1]" 1
300 1 21 LYS QD 1 22 TRP HE1 0.000 . 6.380 5.807 5.799 5.834 . 0 0 "[ . 1]" 1
301 1 21 LYS QG 1 22 TRP H 0.000 . 4.990 4.461 4.448 4.465 . 0 0 "[ . 1]" 1
302 1 21 LYS QG 1 22 TRP HD1 0.000 . 6.380 5.158 5.146 5.214 . 0 0 "[ . 1]" 1
303 1 21 LYS HG2 1 22 TRP H 0.000 . 5.130 4.860 4.841 4.865 . 0 0 "[ . 1]" 1
304 1 21 LYS HG3 1 22 TRP H 0.000 . 5.130 5.192 5.179 5.197 0.067 10 0 "[ . 1]" 1
305 1 22 TRP H 1 22 TRP HB2 0.000 . 3.420 1.930 1.895 1.937 . 0 0 "[ . 1]" 1
306 1 22 TRP H 1 22 TRP QB 0.000 . 3.130 1.916 1.881 1.923 . 0 0 "[ . 1]" 1
307 1 22 TRP H 1 22 TRP HB3 0.000 . 3.420 3.251 3.201 3.261 . 0 0 "[ . 1]" 1
308 1 22 TRP H 1 22 TRP HD1 0.000 . 3.420 3.127 3.100 3.181 . 0 0 "[ . 1]" 1
309 1 22 TRP H 1 23 LEU H 0.000 . 3.050 2.324 2.289 2.354 . 0 0 "[ . 1]" 1
310 1 22 TRP HA 1 22 TRP HD1 0.000 . 4.110 2.890 2.873 2.929 . 0 0 "[ . 1]" 1
311 1 22 TRP HA 1 22 TRP HE3 0.000 . 4.200 4.309 4.284 4.323 0.123 4 0 "[ . 1]" 1
312 1 22 TRP HA 1 24 TRP H 0.000 . 4.230 4.308 4.298 4.359 0.129 9 0 "[ . 1]" 1
313 1 22 TRP HA 1 25 TYR H 0.000 . 4.200 4.195 4.076 4.258 0.058 9 0 "[ . 1]" 1
314 1 22 TRP QB 1 22 TRP HE3 0.000 . 3.690 2.293 2.287 2.297 . 0 0 "[ . 1]" 1
315 1 22 TRP QB 1 23 LEU H 0.000 . 3.790 2.419 2.406 2.471 . 0 0 "[ . 1]" 1
316 1 22 TRP HB2 1 22 TRP HE3 0.000 . 3.860 3.724 3.705 3.755 . 0 0 "[ . 1]" 1
317 1 22 TRP HB2 1 23 LEU H 0.000 . 4.010 2.627 2.612 2.708 . 0 0 "[ . 1]" 1
318 1 22 TRP HB3 1 22 TRP HE3 0.000 . 3.860 2.315 2.307 2.319 . 0 0 "[ . 1]" 1
319 1 22 TRP HB3 1 23 LEU H 0.000 . 4.010 2.831 2.815 2.852 . 0 0 "[ . 1]" 1
320 1 22 TRP HE3 1 23 LEU HA 0.000 . 5.500 5.204 5.120 5.231 . 0 0 "[ . 1]" 1
321 1 22 TRP HE3 1 23 LEU MD1 0.000 . 5.740 4.829 4.790 4.930 . 0 0 "[ . 1]" 1
322 1 22 TRP HE3 1 23 LEU QD 0.000 . 5.260 2.915 2.720 2.943 . 0 0 "[ . 1]" 1
323 1 22 TRP HE3 1 23 LEU MD2 0.000 . 5.740 2.939 2.733 2.969 . 0 0 "[ . 1]" 1
324 1 22 TRP HZ3 1 23 LEU QD 0.000 . 7.630 4.676 4.452 4.708 . 0 0 "[ . 1]" 1
325 1 23 LEU H 1 23 LEU HB2 0.000 . 3.520 2.095 2.085 2.105 . 0 0 "[ . 1]" 1
326 1 23 LEU H 1 23 LEU QB 0.000 . 3.190 2.077 2.067 2.087 . 0 0 "[ . 1]" 1
327 1 23 LEU H 1 23 LEU HB3 0.000 . 3.520 3.405 3.398 3.429 . 0 0 "[ . 1]" 1
328 1 23 LEU H 1 23 LEU MD1 0.000 . 5.000 3.859 3.828 4.033 . 0 0 "[ . 1]" 1
329 1 23 LEU H 1 23 LEU QD 0.000 . 4.590 1.886 1.812 2.436 . 0 0 "[ . 1]" 1
330 1 23 LEU H 1 23 LEU MD2 0.000 . 5.000 1.891 1.815 2.456 . 0 0 "[ . 1]" 1
331 1 23 LEU H 1 23 LEU HG 0.000 . 2.830 3.100 2.835 3.135 0.305 7 0 "[ . 1]" 1
332 1 23 LEU H 1 24 TRP H 0.000 . 3.270 2.561 2.396 2.585 . 0 0 "[ . 1]" 1
333 1 23 LEU HA 1 23 LEU MD1 0.000 . 3.730 2.433 2.311 3.055 . 0 0 "[ . 1]" 1
334 1 23 LEU HA 1 23 LEU MD2 0.000 . 3.730 1.908 1.696 1.942 . 0 0 "[ . 1]" 1
335 1 23 LEU HA 1 23 LEU HG 0.000 . 3.360 3.610 3.506 3.625 0.265 4 0 "[ . 1]" 1
336 1 23 LEU HA 1 24 TRP H 0.000 . 3.520 3.506 3.471 3.523 0.003 7 0 "[ . 1]" 1
337 1 23 LEU HA 1 25 TYR H 0.000 . 3.670 3.738 3.721 3.755 0.085 9 0 "[ . 1]" 1
338 1 23 LEU HA 1 26 ILE H 0.000 . 4.290 3.135 2.971 3.180 . 0 0 "[ . 1]" 1
339 1 23 LEU HA 1 26 ILE HB 0.000 . 4.230 3.993 3.872 4.318 0.088 7 0 "[ . 1]" 1
340 1 23 LEU HA 1 26 ILE MD 0.000 . 5.340 3.286 3.192 3.514 . 0 0 "[ . 1]" 1
341 1 23 LEU HA 1 26 ILE HG12 0.000 . 3.730 1.968 1.943 2.007 . 0 0 "[ . 1]" 1
342 1 23 LEU HA 1 26 ILE QG 0.000 . 3.500 1.925 1.896 1.934 . 0 0 "[ . 1]" 1
343 1 23 LEU HA 1 26 ILE HG13 0.000 . 3.730 2.758 2.333 2.931 . 0 0 "[ . 1]" 1
344 1 23 LEU HA 1 26 ILE MG 0.000 . 5.500 4.382 2.234 4.643 . 0 0 "[ . 1]" 1
345 1 23 LEU QB 1 24 TRP H 0.000 . 3.660 2.862 2.832 2.911 . 0 0 "[ . 1]" 1
346 1 23 LEU HB2 1 24 TRP H 0.000 . 3.830 2.957 2.925 3.010 . 0 0 "[ . 1]" 1
347 1 23 LEU HB3 1 24 TRP H 0.000 . 3.830 3.817 3.788 3.869 0.039 9 0 "[ . 1]" 1
348 1 23 LEU QD 1 24 TRP H 0.000 . 5.600 3.779 3.760 3.933 . 0 0 "[ . 1]" 1
349 1 23 LEU MD1 1 24 TRP H 0.000 . 6.050 4.967 4.935 5.113 . 0 0 "[ . 1]" 1
350 1 23 LEU MD2 1 24 TRP H 0.000 . 6.050 3.918 3.897 4.088 . 0 0 "[ . 1]" 1
351 1 23 LEU HG 1 24 TRP H 0.000 . 5.310 5.004 4.814 5.031 . 0 0 "[ . 1]" 1
352 1 24 TRP H 1 24 TRP HB2 0.000 . 3.170 2.017 2.012 2.035 . 0 0 "[ . 1]" 1
353 1 24 TRP H 1 24 TRP HB3 0.000 . 3.170 2.755 2.751 2.759 . 0 0 "[ . 1]" 1
354 1 24 TRP H 1 24 TRP HD1 0.000 . 4.040 4.255 4.248 4.270 0.230 9 0 "[ . 1]" 1
355 1 24 TRP H 1 24 TRP HE3 0.000 . 4.600 4.930 4.927 4.932 0.332 4 0 "[ . 1]" 1
356 1 24 TRP H 1 25 TYR H 0.000 . 3.210 2.632 2.568 2.650 . 0 0 "[ . 1]" 1
357 1 24 TRP HA 1 24 TRP HB2 0.000 . 2.960 2.657 2.654 2.665 . 0 0 "[ . 1]" 1
358 1 24 TRP HA 1 24 TRP HB3 0.000 . 2.960 2.994 2.992 2.995 0.035 1 0 "[ . 1]" 1
359 1 24 TRP HA 1 24 TRP HD1 0.000 . 4.540 3.425 3.416 3.431 . 0 0 "[ . 1]" 1
360 1 24 TRP HA 1 24 TRP HE3 0.000 . 4.010 3.699 3.682 3.709 . 0 0 "[ . 1]" 1
361 1 24 TRP HA 1 26 ILE H 0.000 . 4.630 4.172 4.060 4.475 . 0 0 "[ . 1]" 1
362 1 24 TRP HA 1 27 LYS H 0.000 . 4.600 4.474 3.670 4.607 0.007 9 0 "[ . 1]" 1
363 1 24 TRP HA 1 27 LYS HB2 0.000 . 5.040 4.514 2.576 5.047 0.007 5 0 "[ . 1]" 1
364 1 24 TRP HA 1 27 LYS QB 0.000 . 4.600 3.964 2.544 4.179 . 0 0 "[ . 1]" 1
365 1 24 TRP HA 1 27 LYS HB3 0.000 . 5.040 4.548 3.937 4.835 . 0 0 "[ . 1]" 1
366 1 24 TRP QB 1 24 TRP HE3 0.000 . 3.720 2.609 2.601 2.614 . 0 0 "[ . 1]" 1
367 1 24 TRP QB 1 25 TYR H 0.000 . 3.800 2.809 2.786 2.827 . 0 0 "[ . 1]" 1
368 1 24 TRP HB2 1 25 TYR H 0.000 . 4.040 3.694 3.660 3.705 . 0 0 "[ . 1]" 1
369 1 24 TRP HB3 1 25 TYR H 0.000 . 4.040 2.912 2.888 2.937 . 0 0 "[ . 1]" 1
370 1 24 TRP HE3 1 25 TYR HA 0.000 . 3.860 3.003 2.980 3.076 . 0 0 "[ . 1]" 1
371 1 24 TRP HZ3 1 25 TYR HA 0.000 . 4.940 4.391 4.357 4.473 . 0 0 "[ . 1]" 1
372 1 25 TYR H 1 25 TYR HB2 0.000 . 3.240 2.070 1.969 2.959 . 0 0 "[ . 1]" 1
373 1 25 TYR H 1 25 TYR QB 0.000 . 3.020 1.965 1.954 2.045 . 0 0 "[ . 1]" 1
374 1 25 TYR H 1 25 TYR HB3 0.000 . 3.240 3.149 2.084 3.278 0.038 9 0 "[ . 1]" 1
375 1 25 TYR H 1 26 ILE HG12 0.000 . 5.500 3.546 3.352 5.003 . 0 0 "[ . 1]" 1
376 1 25 TYR H 1 26 ILE HG13 0.000 . 5.500 4.851 4.205 5.032 . 0 0 "[ . 1]" 1
377 1 25 TYR H 1 26 ILE MG 0.000 . 6.520 5.072 3.378 5.325 . 0 0 "[ . 1]" 1
378 1 25 TYR QB 1 26 ILE H 0.000 . 4.280 2.865 2.690 2.925 . 0 0 "[ . 1]" 1
379 1 25 TYR QB 1 26 ILE MG 0.000 . 5.410 3.680 2.950 3.801 . 0 0 "[ . 1]" 1
380 1 25 TYR HB2 1 26 ILE H 0.000 . 4.450 3.257 2.959 4.114 . 0 0 "[ . 1]" 1
381 1 25 TYR HB2 1 26 ILE MG 0.000 . 6.080 4.814 4.331 4.886 . 0 0 "[ . 1]" 1
382 1 25 TYR HB3 1 26 ILE H 0.000 . 4.450 3.253 2.830 3.356 . 0 0 "[ . 1]" 1
383 1 25 TYR HB3 1 26 ILE MG 0.000 . 6.080 3.823 3.002 3.966 . 0 0 "[ . 1]" 1
384 1 25 TYR QD 1 26 ILE H 0.000 . 7.630 4.541 3.357 4.716 . 0 0 "[ . 1]" 1
385 1 25 TYR QD 1 26 ILE HG12 0.000 . 7.630 5.554 5.198 5.625 . 0 0 "[ . 1]" 1
386 1 25 TYR QD 1 26 ILE HG13 0.000 . 7.630 6.324 5.252 6.469 . 0 0 "[ . 1]" 1
387 1 25 TYR QD 1 26 ILE MG 0.000 . 8.650 4.817 1.972 5.292 . 0 0 "[ . 1]" 1
388 1 25 TYR QE 1 26 ILE MD 0.000 . 8.650 5.498 5.392 6.252 . 0 0 "[ . 1]" 1
389 1 26 ILE H 1 26 ILE HB 0.000 . 3.480 3.323 3.285 3.556 0.076 7 0 "[ . 1]" 1
390 1 26 ILE H 1 26 ILE MD 0.000 . 5.470 2.409 2.097 3.878 . 0 0 "[ . 1]" 1
391 1 26 ILE H 1 26 ILE HG12 0.000 . 3.270 1.881 1.717 3.287 0.017 7 0 "[ . 1]" 1
392 1 26 ILE H 1 26 ILE QG 0.000 . 3.020 1.784 1.711 2.371 . 0 0 "[ . 1]" 1
393 1 26 ILE H 1 26 ILE HG13 0.000 . 3.270 3.223 2.432 3.325 0.055 3 0 "[ . 1]" 1
394 1 26 ILE H 1 26 ILE MG 0.000 . 4.350 3.386 1.986 3.555 . 0 0 "[ . 1]" 1
395 1 26 ILE H 1 27 LYS H 0.000 . 3.050 2.526 2.281 2.608 . 0 0 "[ . 1]" 1
396 1 26 ILE HA 1 26 ILE HB 0.000 . 2.830 2.784 2.356 2.836 0.006 9 0 "[ . 1]" 1
397 1 26 ILE HA 1 26 ILE MD 0.000 . 4.350 2.819 2.736 3.461 . 0 0 "[ . 1]" 1
398 1 26 ILE HA 1 27 LYS H 0.000 . 3.300 3.517 3.448 3.527 0.227 9 0 "[ . 1]" 1
399 1 26 ILE HB 1 27 LYS H 0.000 . 4.070 2.388 2.171 4.106 0.036 7 0 "[ . 1]" 1
400 1 26 ILE MD 1 27 LYS H 0.000 . 6.520 3.731 3.098 3.813 . 0 0 "[ . 1]" 1
401 1 26 ILE QG 1 27 LYS H 0.000 . 4.480 2.274 1.998 2.331 . 0 0 "[ . 1]" 1
402 1 26 ILE HG12 1 27 LYS H 0.000 . 4.850 2.481 2.326 3.725 . 0 0 "[ . 1]" 1
403 1 26 ILE HG13 1 27 LYS H 0.000 . 4.850 3.271 2.006 3.485 . 0 0 "[ . 1]" 1
404 1 26 ILE MG 1 27 LYS H 0.000 . 4.660 3.738 3.539 3.784 . 0 0 "[ . 1]" 1
405 1 26 ILE MG 1 27 LYS HA 0.000 . 5.930 4.929 4.888 5.217 . 0 0 "[ . 1]" 1
406 1 27 LYS H 1 27 LYS HB2 0.000 . 3.610 2.012 1.984 2.075 . 0 0 "[ . 1]" 1
407 1 27 LYS H 1 27 LYS QB 0.000 . 3.370 1.993 1.970 2.058 . 0 0 "[ . 1]" 1
408 1 27 LYS H 1 27 LYS HB3 0.000 . 3.610 3.276 3.001 3.436 . 0 0 "[ . 1]" 1
409 1 27 LYS H 1 27 LYS QG 0.000 . 4.900 3.243 2.787 3.921 . 0 0 "[ . 1]" 1
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