NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
571817 |
2m8o   |
19263 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m8o
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 369
_Distance_constraint_stats_list.Viol_count 921
_Distance_constraint_stats_list.Viol_total 856.754
_Distance_constraint_stats_list.Viol_max 0.218
_Distance_constraint_stats_list.Viol_rms 0.0197
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0058
_Distance_constraint_stats_list.Viol_average_violations_only 0.0465
_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 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLU 0.773 0.094 15 0 "[ . 1 . 2]"
1 5 LEU 0.063 0.035 19 0 "[ . 1 . 2]"
1 6 LEU 0.845 0.094 15 0 "[ . 1 . 2]"
1 7 GLU 0.079 0.017 10 0 "[ . 1 . 2]"
1 8 LEU 2.197 0.218 20 0 "[ . 1 . 2]"
1 9 ASP 0.140 0.034 10 0 "[ . 1 . 2]"
1 10 LYS 0.830 0.070 7 0 "[ . 1 . 2]"
1 11 TRP 7.007 0.218 20 0 "[ . 1 . 2]"
1 12 ALA 1.262 0.049 3 0 "[ . 1 . 2]"
1 13 SER 0.704 0.097 8 0 "[ . 1 . 2]"
1 14 LEU 3.723 0.084 3 0 "[ . 1 . 2]"
1 15 TRP 6.711 0.100 3 0 "[ . 1 . 2]"
1 16 ASN 2.095 0.097 8 0 "[ . 1 . 2]"
1 17 TRP 5.019 0.120 5 0 "[ . 1 . 2]"
1 18 PHE 5.404 0.126 5 0 "[ . 1 . 2]"
1 19 ASN 3.174 0.126 5 0 "[ . 1 . 2]"
1 20 ILE 4.079 0.101 8 0 "[ . 1 . 2]"
1 21 THR 4.505 0.128 3 0 "[ . 1 . 2]"
1 22 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 TRP 7.890 0.132 12 0 "[ . 1 . 2]"
1 24 LEU 4.564 0.132 12 0 "[ . 1 . 2]"
1 25 TRP 5.827 0.128 3 0 "[ . 1 . 2]"
1 26 TYR 5.379 0.111 6 0 "[ . 1 . 2]"
1 27 ILE 3.822 0.109 1 0 "[ . 1 . 2]"
1 28 LYS 0.923 0.043 17 0 "[ . 1 . 2]"
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 GLU HB2 1 3 GLN H . . 5.500 3.444 2.845 4.083 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLU HB3 1 3 GLN H . . 5.500 3.284 2.643 4.161 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLU QG 1 3 GLN H . . 5.500 4.086 1.977 4.661 . 0 0 "[ . 1 . 2]" 1
4 1 3 GLN H 1 3 GLN QB . . 3.430 2.264 2.029 2.525 . 0 0 "[ . 1 . 2]" 1
5 1 3 GLN H 1 3 GLN QG . . 4.600 3.022 2.239 3.992 . 0 0 "[ . 1 . 2]" 1
6 1 3 GLN QG 1 4 GLU H . . 5.500 3.898 2.090 4.766 . 0 0 "[ . 1 . 2]" 1
7 1 4 GLU H 1 4 GLU HB2 . . 3.870 2.968 2.524 3.675 . 0 0 "[ . 1 . 2]" 1
8 1 4 GLU H 1 4 GLU QB . . 3.220 2.361 2.222 2.652 . 0 0 "[ . 1 . 2]" 1
9 1 4 GLU H 1 4 GLU HB3 . . 3.870 2.528 2.394 2.720 . 0 0 "[ . 1 . 2]" 1
10 1 4 GLU H 1 4 GLU QG . . 4.120 3.355 2.031 4.026 . 0 0 "[ . 1 . 2]" 1
11 1 4 GLU HA 1 4 GLU QG . . 3.740 2.738 2.327 3.365 . 0 0 "[ . 1 . 2]" 1
12 1 4 GLU QG 1 5 LEU H . . 4.080 3.176 2.326 3.839 . 0 0 "[ . 1 . 2]" 1
13 1 4 GLU QG 1 6 LEU H . . 4.810 4.786 4.518 4.904 0.094 15 0 "[ . 1 . 2]" 1
14 1 5 LEU H 1 5 LEU HA . . 2.930 2.849 2.809 2.883 . 0 0 "[ . 1 . 2]" 1
15 1 5 LEU H 1 5 LEU QB . . 2.810 2.117 1.991 2.316 . 0 0 "[ . 1 . 2]" 1
16 1 5 LEU H 1 5 LEU QD . . 4.420 3.262 2.243 3.750 . 0 0 "[ . 1 . 2]" 1
17 1 5 LEU H 1 6 LEU H . . 3.870 2.719 2.556 2.845 . 0 0 "[ . 1 . 2]" 1
18 1 5 LEU HA 1 5 LEU MD1 . . 3.680 2.884 2.069 3.715 0.035 19 0 "[ . 1 . 2]" 1
19 1 5 LEU HA 1 5 LEU QD . . 3.070 2.559 1.963 3.071 0.001 20 0 "[ . 1 . 2]" 1
20 1 5 LEU HA 1 5 LEU HG . . 3.720 2.486 2.146 3.666 . 0 0 "[ . 1 . 2]" 1
21 1 5 LEU HA 1 6 LEU QD . . 5.440 5.173 5.070 5.369 . 0 0 "[ . 1 . 2]" 1
22 1 5 LEU QD 1 6 LEU H . . 4.700 4.126 3.520 4.406 . 0 0 "[ . 1 . 2]" 1
23 1 6 LEU H 1 6 LEU QB . . 3.590 2.405 2.317 2.488 . 0 0 "[ . 1 . 2]" 1
24 1 6 LEU H 1 6 LEU MD1 . . 5.050 3.558 3.174 3.745 . 0 0 "[ . 1 . 2]" 1
25 1 6 LEU H 1 6 LEU QD . . 3.840 3.277 3.075 3.388 . 0 0 "[ . 1 . 2]" 1
26 1 6 LEU H 1 6 LEU MD2 . . 5.050 3.867 3.592 4.119 . 0 0 "[ . 1 . 2]" 1
27 1 6 LEU H 1 6 LEU HG . . 2.790 2.660 2.503 2.794 0.004 13 0 "[ . 1 . 2]" 1
28 1 6 LEU H 1 7 GLU H . . 3.840 2.311 2.102 2.672 . 0 0 "[ . 1 . 2]" 1
29 1 6 LEU HA 1 6 LEU MD1 . . 4.150 3.907 3.862 3.940 . 0 0 "[ . 1 . 2]" 1
30 1 6 LEU HA 1 6 LEU QD . . 3.230 2.204 2.136 2.513 . 0 0 "[ . 1 . 2]" 1
31 1 6 LEU HA 1 6 LEU MD2 . . 4.150 2.217 2.146 2.543 . 0 0 "[ . 1 . 2]" 1
32 1 6 LEU HA 1 6 LEU HG . . 3.030 2.944 2.772 3.089 0.059 17 0 "[ . 1 . 2]" 1
33 1 6 LEU QB 1 6 LEU QD . . 2.770 1.949 1.922 1.961 . 0 0 "[ . 1 . 2]" 1
34 1 7 GLU H 1 7 GLU HB2 . . 3.570 2.376 2.250 2.497 . 0 0 "[ . 1 . 2]" 1
35 1 7 GLU H 1 7 GLU HB3 . . 3.780 3.598 3.546 3.655 . 0 0 "[ . 1 . 2]" 1
36 1 7 GLU H 1 7 GLU HG2 . . 4.330 3.113 2.368 3.863 . 0 0 "[ . 1 . 2]" 1
37 1 7 GLU H 1 7 GLU QG . . 3.790 2.525 2.340 2.796 . 0 0 "[ . 1 . 2]" 1
38 1 7 GLU H 1 7 GLU HG3 . . 4.330 3.114 2.451 3.743 . 0 0 "[ . 1 . 2]" 1
39 1 7 GLU H 1 11 TRP HD1 . . 4.960 4.876 4.779 4.925 . 0 0 "[ . 1 . 2]" 1
40 1 7 GLU H 1 11 TRP HE1 . . 5.500 5.483 5.394 5.517 0.017 10 0 "[ . 1 . 2]" 1
41 1 7 GLU HA 1 7 GLU HG2 . . 3.960 2.641 2.298 3.150 . 0 0 "[ . 1 . 2]" 1
42 1 7 GLU HA 1 7 GLU QG . . 3.460 2.549 2.241 3.003 . 0 0 "[ . 1 . 2]" 1
43 1 7 GLU HA 1 7 GLU HG3 . . 3.960 3.395 2.839 3.812 . 0 0 "[ . 1 . 2]" 1
44 1 7 GLU HA 1 9 ASP H . . 4.530 3.738 3.661 3.794 . 0 0 "[ . 1 . 2]" 1
45 1 7 GLU HB2 1 8 LEU H . . 3.820 3.629 3.541 3.764 . 0 0 "[ . 1 . 2]" 1
46 1 7 GLU HB2 1 11 TRP HD1 . . 5.500 3.198 3.005 3.406 . 0 0 "[ . 1 . 2]" 1
47 1 7 GLU HB3 1 9 ASP H . . 5.400 5.331 5.227 5.402 0.002 13 0 "[ . 1 . 2]" 1
48 1 7 GLU HB3 1 11 TRP HD1 . . 5.500 2.868 2.654 3.124 . 0 0 "[ . 1 . 2]" 1
49 1 7 GLU QG 1 11 TRP HD1 . . 5.340 4.744 4.622 4.949 . 0 0 "[ . 1 . 2]" 1
50 1 8 LEU H 1 8 LEU HB2 . . 2.600 2.388 2.068 2.641 0.041 8 0 "[ . 1 . 2]" 1
51 1 8 LEU H 1 8 LEU MD1 . . 4.940 3.338 2.552 3.764 . 0 0 "[ . 1 . 2]" 1
52 1 8 LEU H 1 8 LEU QD . . 3.520 2.906 2.517 3.109 . 0 0 "[ . 1 . 2]" 1
53 1 8 LEU H 1 8 LEU MD2 . . 4.940 3.526 2.990 4.098 . 0 0 "[ . 1 . 2]" 1
54 1 8 LEU H 1 9 ASP H . . 3.850 3.000 2.925 3.037 . 0 0 "[ . 1 . 2]" 1
55 1 8 LEU H 1 9 ASP QB . . 5.160 4.810 4.653 4.970 . 0 0 "[ . 1 . 2]" 1
56 1 8 LEU HA 1 8 LEU MD1 . . 3.970 3.102 2.134 3.886 . 0 0 "[ . 1 . 2]" 1
57 1 8 LEU HA 1 8 LEU QD . . 3.220 2.149 2.112 2.206 . 0 0 "[ . 1 . 2]" 1
58 1 8 LEU HA 1 8 LEU MD2 . . 3.970 2.893 2.122 3.814 . 0 0 "[ . 1 . 2]" 1
59 1 8 LEU HA 1 8 LEU HG . . 3.480 2.933 2.555 3.293 . 0 0 "[ . 1 . 2]" 1
60 1 8 LEU HA 1 11 TRP HD1 . . 3.950 2.846 2.704 2.998 . 0 0 "[ . 1 . 2]" 1
61 1 8 LEU HA 1 11 TRP HE1 . . 5.470 5.346 5.203 5.495 0.025 4 0 "[ . 1 . 2]" 1
62 1 8 LEU HB2 1 9 ASP H . . 4.120 3.040 2.716 3.518 . 0 0 "[ . 1 . 2]" 1
63 1 8 LEU HB3 1 9 ASP H . . 3.920 3.440 2.978 3.797 . 0 0 "[ . 1 . 2]" 1
64 1 8 LEU HB3 1 11 TRP HD1 . . 5.500 5.472 5.328 5.564 0.064 12 0 "[ . 1 . 2]" 1
65 1 8 LEU QD 1 9 ASP H . . 4.320 4.242 4.177 4.314 . 0 0 "[ . 1 . 2]" 1
66 1 8 LEU QD 1 11 TRP HB2 . . 4.600 3.580 3.389 3.753 . 0 0 "[ . 1 . 2]" 1
67 1 8 LEU QD 1 11 TRP HD1 . . 4.170 3.465 3.351 3.591 . 0 0 "[ . 1 . 2]" 1
68 1 8 LEU QD 1 11 TRP HE1 . . 4.990 5.049 4.914 5.208 0.218 20 0 "[ . 1 . 2]" 1
69 1 8 LEU QD 1 12 ALA H . . 5.440 4.972 4.806 5.093 . 0 0 "[ . 1 . 2]" 1
70 1 8 LEU MD1 1 9 ASP H . . 5.150 4.724 4.595 4.825 . 0 0 "[ . 1 . 2]" 1
71 1 8 LEU MD2 1 9 ASP H . . 5.150 4.802 4.714 4.863 . 0 0 "[ . 1 . 2]" 1
72 1 8 LEU HG 1 11 TRP HD1 . . 5.500 5.114 4.913 5.200 . 0 0 "[ . 1 . 2]" 1
73 1 9 ASP H 1 9 ASP QB . . 3.360 2.270 2.178 2.375 . 0 0 "[ . 1 . 2]" 1
74 1 9 ASP H 1 10 LYS H . . 3.940 2.716 2.666 2.774 . 0 0 "[ . 1 . 2]" 1
75 1 9 ASP H 1 12 ALA MB . . 4.910 4.470 4.421 4.508 . 0 0 "[ . 1 . 2]" 1
76 1 9 ASP HA 1 12 ALA MB . . 3.760 2.448 2.384 2.519 . 0 0 "[ . 1 . 2]" 1
77 1 9 ASP QB 1 10 LYS H . . 3.720 2.763 2.642 2.851 . 0 0 "[ . 1 . 2]" 1
78 1 9 ASP QB 1 12 ALA MB . . 4.160 4.077 3.960 4.194 0.034 10 0 "[ . 1 . 2]" 1
79 1 10 LYS HA 1 10 LYS HB2 . . 2.600 2.386 2.371 2.401 . 0 0 "[ . 1 . 2]" 1
80 1 10 LYS HA 1 10 LYS QG . . 3.390 2.620 2.526 2.679 . 0 0 "[ . 1 . 2]" 1
81 1 10 LYS HB2 1 11 TRP HD1 . . 5.500 5.536 5.511 5.570 0.070 7 0 "[ . 1 . 2]" 1
82 1 10 LYS HB3 1 11 TRP HD1 . . 4.470 3.820 3.785 3.864 . 0 0 "[ . 1 . 2]" 1
83 1 10 LYS HB3 1 11 TRP HE1 . . 4.950 4.709 4.577 4.777 . 0 0 "[ . 1 . 2]" 1
84 1 10 LYS QD 1 11 TRP H . . 3.900 2.929 2.750 3.091 . 0 0 "[ . 1 . 2]" 1
85 1 10 LYS QD 1 11 TRP HB2 . . 4.800 4.307 4.189 4.453 . 0 0 "[ . 1 . 2]" 1
86 1 10 LYS QD 1 11 TRP HD1 . . 5.090 3.426 3.283 3.631 . 0 0 "[ . 1 . 2]" 1
87 1 10 LYS QD 1 11 TRP HE1 . . 5.220 3.326 3.130 3.596 . 0 0 "[ . 1 . 2]" 1
88 1 10 LYS QD 1 11 TRP HE3 . . 4.940 4.235 4.152 4.354 . 0 0 "[ . 1 . 2]" 1
89 1 10 LYS QD 1 11 TRP HZ2 . . 4.790 4.252 4.087 4.438 . 0 0 "[ . 1 . 2]" 1
90 1 10 LYS QD 1 14 LEU H . . 5.220 4.762 4.581 5.069 . 0 0 "[ . 1 . 2]" 1
91 1 10 LYS QE 1 10 LYS QG . . 3.280 2.239 2.078 2.407 . 0 0 "[ . 1 . 2]" 1
92 1 10 LYS QE 1 11 TRP HE1 . . 5.130 4.097 3.111 4.825 . 0 0 "[ . 1 . 2]" 1
93 1 10 LYS QE 1 11 TRP HH2 . . 4.660 4.300 4.054 4.534 . 0 0 "[ . 1 . 2]" 1
94 1 10 LYS QE 1 11 TRP HZ2 . . 4.650 3.659 3.042 4.455 . 0 0 "[ . 1 . 2]" 1
95 1 10 LYS QG 1 11 TRP H . . 4.360 4.058 3.964 4.121 . 0 0 "[ . 1 . 2]" 1
96 1 10 LYS QG 1 11 TRP HE1 . . 5.370 5.352 5.236 5.391 0.021 14 0 "[ . 1 . 2]" 1
97 1 11 TRP H 1 11 TRP HB2 . . 3.300 2.452 2.441 2.467 . 0 0 "[ . 1 . 2]" 1
98 1 11 TRP H 1 11 TRP HD1 . . 3.840 2.781 2.754 2.804 . 0 0 "[ . 1 . 2]" 1
99 1 11 TRP H 1 11 TRP HE1 . . 5.160 4.762 4.731 4.794 . 0 0 "[ . 1 . 2]" 1
100 1 11 TRP H 1 12 ALA H . . 3.660 2.700 2.636 2.732 . 0 0 "[ . 1 . 2]" 1
101 1 11 TRP HA 1 11 TRP HD1 . . 4.560 4.305 4.284 4.336 . 0 0 "[ . 1 . 2]" 1
102 1 11 TRP HA 1 11 TRP HE1 . . 5.500 5.476 5.436 5.499 . 0 0 "[ . 1 . 2]" 1
103 1 11 TRP HA 1 11 TRP HE3 . . 3.380 2.767 2.701 2.822 . 0 0 "[ . 1 . 2]" 1
104 1 11 TRP HA 1 11 TRP HZ3 . . 4.980 4.923 4.870 4.967 . 0 0 "[ . 1 . 2]" 1
105 1 11 TRP HA 1 12 ALA H . . 3.490 3.533 3.527 3.539 0.049 3 0 "[ . 1 . 2]" 1
106 1 11 TRP HA 1 14 LEU H . . 3.520 3.026 2.996 3.074 . 0 0 "[ . 1 . 2]" 1
107 1 11 TRP HA 1 14 LEU HB2 . . 4.910 3.073 3.007 3.143 . 0 0 "[ . 1 . 2]" 1
108 1 11 TRP HA 1 14 LEU HB3 . . 5.170 2.256 2.222 2.281 . 0 0 "[ . 1 . 2]" 1
109 1 11 TRP HA 1 14 LEU MD1 . . 4.500 3.574 3.414 3.657 . 0 0 "[ . 1 . 2]" 1
110 1 11 TRP HA 1 14 LEU MD2 . . 4.360 3.617 3.474 3.691 . 0 0 "[ . 1 . 2]" 1
111 1 11 TRP HB2 1 11 TRP HD1 . . 3.850 2.598 2.585 2.618 . 0 0 "[ . 1 . 2]" 1
112 1 11 TRP HB2 1 11 TRP HE1 . . 5.210 4.803 4.794 4.817 . 0 0 "[ . 1 . 2]" 1
113 1 11 TRP HB2 1 12 ALA H . . 3.950 2.922 2.901 2.947 . 0 0 "[ . 1 . 2]" 1
114 1 11 TRP HB2 1 14 LEU H . . 5.500 5.378 5.360 5.413 . 0 0 "[ . 1 . 2]" 1
115 1 11 TRP HB2 1 14 LEU HB3 . . 4.900 4.939 4.923 4.959 0.059 3 0 "[ . 1 . 2]" 1
116 1 11 TRP HB3 1 11 TRP HE3 . . 2.850 2.732 2.700 2.751 . 0 0 "[ . 1 . 2]" 1
117 1 11 TRP HB3 1 11 TRP HZ3 . . 5.230 5.153 5.127 5.170 . 0 0 "[ . 1 . 2]" 1
118 1 11 TRP HB3 1 12 ALA H . . 3.880 3.784 3.766 3.816 . 0 0 "[ . 1 . 2]" 1
119 1 11 TRP HB3 1 14 LEU H . . 4.810 4.841 4.824 4.861 0.051 3 0 "[ . 1 . 2]" 1
120 1 11 TRP HB3 1 14 LEU HB3 . . 3.930 3.774 3.756 3.814 . 0 0 "[ . 1 . 2]" 1
121 1 11 TRP HD1 1 12 ALA H . . 4.840 4.851 4.817 4.874 0.034 4 0 "[ . 1 . 2]" 1
122 1 11 TRP HE3 1 14 LEU HB2 . . 4.280 3.916 3.833 4.051 . 0 0 "[ . 1 . 2]" 1
123 1 11 TRP HE3 1 14 LEU HB3 . . 3.840 2.847 2.785 2.975 . 0 0 "[ . 1 . 2]" 1
124 1 11 TRP HE3 1 14 LEU MD1 . . 4.260 2.677 2.569 2.754 . 0 0 "[ . 1 . 2]" 1
125 1 11 TRP HE3 1 14 LEU MD2 . . 3.740 2.184 2.149 2.207 . 0 0 "[ . 1 . 2]" 1
126 1 11 TRP HE3 1 15 TRP H . . 4.450 4.529 4.520 4.550 0.100 3 0 "[ . 1 . 2]" 1
127 1 11 TRP HZ3 1 14 LEU HB3 . . 4.720 4.528 4.471 4.635 . 0 0 "[ . 1 . 2]" 1
128 1 11 TRP HZ3 1 14 LEU MD1 . . 3.660 2.335 2.279 2.408 . 0 0 "[ . 1 . 2]" 1
129 1 11 TRP HZ3 1 14 LEU MD2 . . 3.880 2.532 2.371 2.849 . 0 0 "[ . 1 . 2]" 1
130 1 12 ALA H 1 12 ALA MB . . 3.080 2.244 2.198 2.266 . 0 0 "[ . 1 . 2]" 1
131 1 12 ALA H 1 15 TRP HD1 . . 4.400 4.383 4.319 4.402 0.002 9 0 "[ . 1 . 2]" 1
132 1 12 ALA HA 1 15 TRP HB3 . . 5.460 4.953 4.784 4.997 . 0 0 "[ . 1 . 2]" 1
133 1 12 ALA HA 1 15 TRP HD1 . . 4.170 2.432 2.272 2.476 . 0 0 "[ . 1 . 2]" 1
134 1 12 ALA MB 1 14 LEU H . . 5.480 4.488 4.436 4.536 . 0 0 "[ . 1 . 2]" 1
135 1 12 ALA MB 1 15 TRP HD1 . . 4.620 4.106 3.960 4.143 . 0 0 "[ . 1 . 2]" 1
136 1 12 ALA MB 1 15 TRP HZ2 . . 4.700 4.556 4.485 4.646 . 0 0 "[ . 1 . 2]" 1
137 1 13 SER H 1 13 SER HB2 . . 4.080 2.407 2.124 3.649 . 0 0 "[ . 1 . 2]" 1
138 1 13 SER H 1 13 SER QB . . 3.520 2.277 2.101 2.902 . 0 0 "[ . 1 . 2]" 1
139 1 13 SER H 1 13 SER HB3 . . 4.080 3.120 2.551 3.625 . 0 0 "[ . 1 . 2]" 1
140 1 13 SER H 1 14 LEU H . . 4.010 2.666 2.539 2.765 . 0 0 "[ . 1 . 2]" 1
141 1 13 SER HA 1 16 ASN HB2 . . 4.080 3.237 2.235 3.563 . 0 0 "[ . 1 . 2]" 1
142 1 13 SER HA 1 16 ASN QB . . 3.570 2.174 2.095 2.322 . 0 0 "[ . 1 . 2]" 1
143 1 13 SER HA 1 16 ASN HB3 . . 4.080 2.399 2.120 3.701 . 0 0 "[ . 1 . 2]" 1
144 1 13 SER HA 1 16 ASN HD21 . . 5.100 4.067 3.181 5.197 0.097 8 0 "[ . 1 . 2]" 1
145 1 13 SER QB 1 14 LEU H . . 4.110 3.032 2.886 3.684 . 0 0 "[ . 1 . 2]" 1
146 1 14 LEU H 1 14 LEU HB2 . . 3.430 2.647 2.579 2.678 . 0 0 "[ . 1 . 2]" 1
147 1 14 LEU H 1 14 LEU HB3 . . 3.600 2.372 2.326 2.398 . 0 0 "[ . 1 . 2]" 1
148 1 14 LEU H 1 14 LEU MD1 . . 4.520 4.328 4.259 4.369 . 0 0 "[ . 1 . 2]" 1
149 1 14 LEU H 1 14 LEU MD2 . . 3.940 3.996 3.982 4.021 0.081 3 0 "[ . 1 . 2]" 1
150 1 14 LEU H 1 15 TRP H . . 3.590 2.886 2.839 2.924 . 0 0 "[ . 1 . 2]" 1
151 1 14 LEU H 1 17 TRP QB . . 5.270 5.094 5.051 5.144 . 0 0 "[ . 1 . 2]" 1
152 1 14 LEU HA 1 14 LEU MD1 . . 3.480 3.427 3.385 3.484 0.004 5 0 "[ . 1 . 2]" 1
153 1 14 LEU HA 1 14 LEU MD2 . . 3.870 3.592 3.517 3.620 . 0 0 "[ . 1 . 2]" 1
154 1 14 LEU HA 1 14 LEU HG . . 2.900 2.524 2.469 2.612 . 0 0 "[ . 1 . 2]" 1
155 1 14 LEU HA 1 17 TRP QB . . 4.220 3.018 2.967 3.050 . 0 0 "[ . 1 . 2]" 1
156 1 14 LEU HA 1 17 TRP HE3 . . 4.610 3.830 3.782 3.886 . 0 0 "[ . 1 . 2]" 1
157 1 14 LEU HA 1 18 PHE QD . . 5.500 5.014 4.981 5.044 . 0 0 "[ . 1 . 2]" 1
158 1 14 LEU HB2 1 14 LEU MD1 . . 3.240 2.215 2.200 2.229 . 0 0 "[ . 1 . 2]" 1
159 1 14 LEU HB3 1 15 TRP H . . 3.210 2.586 2.513 2.609 . 0 0 "[ . 1 . 2]" 1
160 1 14 LEU HB3 1 15 TRP HD1 . . 4.440 4.499 4.486 4.524 0.084 3 0 "[ . 1 . 2]" 1
161 1 14 LEU HB3 1 18 PHE QE . . 5.330 5.206 5.155 5.234 . 0 0 "[ . 1 . 2]" 1
162 1 14 LEU MD2 1 15 TRP H . . 5.110 2.558 2.488 2.742 . 0 0 "[ . 1 . 2]" 1
163 1 14 LEU MD2 1 18 PHE QD . . 4.620 4.014 3.723 4.122 . 0 0 "[ . 1 . 2]" 1
164 1 14 LEU MD2 1 18 PHE QE . . 5.470 2.421 2.304 2.473 . 0 0 "[ . 1 . 2]" 1
165 1 15 TRP H 1 15 TRP HB3 . . 3.260 2.484 2.451 2.496 . 0 0 "[ . 1 . 2]" 1
166 1 15 TRP H 1 15 TRP HD1 . . 2.810 2.709 2.697 2.740 . 0 0 "[ . 1 . 2]" 1
167 1 15 TRP H 1 15 TRP HE3 . . 5.190 5.264 5.259 5.274 0.084 3 0 "[ . 1 . 2]" 1
168 1 15 TRP HA 1 15 TRP HD1 . . 4.820 4.575 4.561 4.581 . 0 0 "[ . 1 . 2]" 1
169 1 15 TRP HA 1 18 PHE QD . . 3.220 2.204 2.183 2.219 . 0 0 "[ . 1 . 2]" 1
170 1 15 TRP HB2 1 15 TRP HZ3 . . 5.060 5.075 5.069 5.079 0.019 10 0 "[ . 1 . 2]" 1
171 1 15 TRP HB2 1 16 ASN H . . 4.060 4.073 4.069 4.082 0.022 18 0 "[ . 1 . 2]" 1
172 1 15 TRP HB3 1 15 TRP HD1 . . 3.850 2.625 2.607 2.630 . 0 0 "[ . 1 . 2]" 1
173 1 15 TRP HB3 1 16 ASN H . . 4.050 3.990 3.981 4.002 . 0 0 "[ . 1 . 2]" 1
174 1 15 TRP HD1 1 16 ASN H . . 3.660 3.712 3.707 3.724 0.064 3 0 "[ . 1 . 2]" 1
175 1 15 TRP HE3 1 18 PHE HB2 . . 4.370 4.045 4.031 4.057 . 0 0 "[ . 1 . 2]" 1
176 1 15 TRP HE3 1 18 PHE HB3 . . 5.500 5.543 5.537 5.549 0.049 9 0 "[ . 1 . 2]" 1
177 1 15 TRP HZ3 1 16 ASN HA . . 4.360 3.742 3.717 3.808 . 0 0 "[ . 1 . 2]" 1
178 1 16 ASN H 1 16 ASN HB2 . . 4.100 2.484 2.281 2.561 . 0 0 "[ . 1 . 2]" 1
179 1 16 ASN H 1 16 ASN QB . . 3.270 2.248 2.236 2.280 . 0 0 "[ . 1 . 2]" 1
180 1 16 ASN H 1 16 ASN HB3 . . 4.100 2.682 2.491 3.582 . 0 0 "[ . 1 . 2]" 1
181 1 16 ASN H 1 16 ASN HD21 . . 4.970 4.357 2.960 4.681 . 0 0 "[ . 1 . 2]" 1
182 1 16 ASN HA 1 16 ASN HD21 . . 4.180 3.628 2.859 4.199 0.019 2 0 "[ . 1 . 2]" 1
183 1 16 ASN HA 1 16 ASN HD22 . . 4.930 4.229 3.870 4.541 . 0 0 "[ . 1 . 2]" 1
184 1 17 TRP HA 1 17 TRP HD1 . . 3.910 3.001 2.988 3.012 . 0 0 "[ . 1 . 2]" 1
185 1 17 TRP HA 1 17 TRP HE1 . . 5.500 5.315 5.293 5.341 . 0 0 "[ . 1 . 2]" 1
186 1 17 TRP HA 1 17 TRP HE3 . . 4.910 4.972 4.969 4.977 0.067 4 0 "[ . 1 . 2]" 1
187 1 17 TRP QB 1 17 TRP HD1 . . 3.330 2.870 2.856 2.878 . 0 0 "[ . 1 . 2]" 1
188 1 17 TRP QB 1 17 TRP HE1 . . 4.790 4.541 4.523 4.550 . 0 0 "[ . 1 . 2]" 1
189 1 17 TRP QB 1 17 TRP HE3 . . 3.470 2.406 2.401 2.417 . 0 0 "[ . 1 . 2]" 1
190 1 17 TRP QB 1 17 TRP HZ3 . . 4.880 4.730 4.725 4.738 . 0 0 "[ . 1 . 2]" 1
191 1 17 TRP QB 1 18 PHE QD . . 3.740 3.700 3.680 3.741 0.001 3 0 "[ . 1 . 2]" 1
192 1 17 TRP HD1 1 21 THR HB . . 4.600 3.115 3.092 3.161 . 0 0 "[ . 1 . 2]" 1
193 1 17 TRP HD1 1 21 THR MG . . 4.540 4.649 4.637 4.660 0.120 5 0 "[ . 1 . 2]" 1
194 1 17 TRP HE1 1 21 THR MG . . 5.260 3.962 3.851 4.128 . 0 0 "[ . 1 . 2]" 1
195 1 17 TRP HE3 1 18 PHE H . . 4.110 3.414 3.394 3.435 . 0 0 "[ . 1 . 2]" 1
196 1 17 TRP HE3 1 18 PHE HB2 . . 5.070 5.150 5.144 5.157 0.087 12 0 "[ . 1 . 2]" 1
197 1 17 TRP HE3 1 18 PHE QD . . 4.080 3.035 3.018 3.049 . 0 0 "[ . 1 . 2]" 1
198 1 17 TRP HE3 1 21 THR MG . . 5.500 5.418 5.385 5.442 . 0 0 "[ . 1 . 2]" 1
199 1 17 TRP HZ3 1 18 PHE QD . . 4.290 4.171 4.149 4.195 . 0 0 "[ . 1 . 2]" 1
200 1 18 PHE H 1 18 PHE HB2 . . 2.600 2.441 2.435 2.463 . 0 0 "[ . 1 . 2]" 1
201 1 18 PHE H 1 18 PHE HB3 . . 3.710 3.604 3.599 3.618 . 0 0 "[ . 1 . 2]" 1
202 1 18 PHE H 1 18 PHE QD . . 5.500 1.873 1.862 1.903 . 0 0 "[ . 1 . 2]" 1
203 1 18 PHE H 1 19 ASN H . . 4.050 2.778 2.757 2.786 . 0 0 "[ . 1 . 2]" 1
204 1 18 PHE HA 1 18 PHE QD . . 3.560 3.106 3.099 3.112 . 0 0 "[ . 1 . 2]" 1
205 1 18 PHE HB3 1 19 ASN H . . 4.250 3.940 3.894 3.968 . 0 0 "[ . 1 . 2]" 1
206 1 18 PHE QD 1 19 ASN H . . 4.240 4.275 4.269 4.280 0.040 15 0 "[ . 1 . 2]" 1
207 1 18 PHE QD 1 19 ASN QB . . 5.340 5.452 5.443 5.466 0.126 5 0 "[ . 1 . 2]" 1
208 1 19 ASN H 1 20 ILE H . . 4.150 2.597 2.584 2.613 . 0 0 "[ . 1 . 2]" 1
209 1 19 ASN H 1 21 THR H . . 5.180 3.790 3.767 3.815 . 0 0 "[ . 1 . 2]" 1
210 1 19 ASN HA 1 19 ASN HD22 . . 5.160 4.065 3.517 4.465 . 0 0 "[ . 1 . 2]" 1
211 1 19 ASN QB 1 20 ILE H . . 3.610 2.492 2.446 2.520 . 0 0 "[ . 1 . 2]" 1
212 1 19 ASN QB 1 23 TRP HD1 . . 5.310 5.321 5.301 5.337 0.027 5 0 "[ . 1 . 2]" 1
213 1 19 ASN QB 1 23 TRP HE1 . . 5.310 4.944 4.920 4.970 . 0 0 "[ . 1 . 2]" 1
214 1 19 ASN HB2 1 20 ILE H . . 4.330 3.669 3.633 3.702 . 0 0 "[ . 1 . 2]" 1
215 1 19 ASN HB3 1 20 ILE H . . 4.330 2.536 2.486 2.567 . 0 0 "[ . 1 . 2]" 1
216 1 20 ILE H 1 20 ILE HB . . 3.350 2.607 2.591 2.632 . 0 0 "[ . 1 . 2]" 1
217 1 20 ILE H 1 20 ILE HG13 . . 4.470 4.509 4.504 4.513 0.043 16 0 "[ . 1 . 2]" 1
218 1 20 ILE H 1 20 ILE MG . . 3.870 2.158 2.150 2.172 . 0 0 "[ . 1 . 2]" 1
219 1 20 ILE H 1 21 THR H . . 2.890 2.646 2.628 2.670 . 0 0 "[ . 1 . 2]" 1
220 1 20 ILE HA 1 20 ILE MD . . 3.740 3.116 3.090 3.185 . 0 0 "[ . 1 . 2]" 1
221 1 20 ILE HA 1 20 ILE HG12 . . 3.800 3.510 3.457 3.535 . 0 0 "[ . 1 . 2]" 1
222 1 20 ILE HA 1 20 ILE HG13 . . 4.070 2.281 2.242 2.303 . 0 0 "[ . 1 . 2]" 1
223 1 20 ILE HA 1 20 ILE MG . . 3.480 3.223 3.221 3.226 . 0 0 "[ . 1 . 2]" 1
224 1 20 ILE HA 1 22 ASN H . . 4.910 3.718 3.665 3.768 . 0 0 "[ . 1 . 2]" 1
225 1 20 ILE HA 1 23 TRP H . . 4.420 3.068 3.038 3.096 . 0 0 "[ . 1 . 2]" 1
226 1 20 ILE HA 1 23 TRP QB . . 3.390 3.272 3.235 3.319 . 0 0 "[ . 1 . 2]" 1
227 1 20 ILE HA 1 23 TRP HD1 . . 4.080 2.080 2.066 2.091 . 0 0 "[ . 1 . 2]" 1
228 1 20 ILE HA 1 23 TRP HE1 . . 4.910 3.442 3.383 3.486 . 0 0 "[ . 1 . 2]" 1
229 1 20 ILE HA 1 24 LEU H . . 5.090 4.669 4.616 4.712 . 0 0 "[ . 1 . 2]" 1
230 1 20 ILE HB 1 20 ILE MD . . 2.970 2.227 2.222 2.234 . 0 0 "[ . 1 . 2]" 1
231 1 20 ILE HB 1 23 TRP QB . . 4.710 4.726 4.712 4.735 0.025 13 0 "[ . 1 . 2]" 1
232 1 20 ILE MD 1 23 TRP QB . . 4.120 3.373 3.356 3.405 . 0 0 "[ . 1 . 2]" 1
233 1 20 ILE MD 1 23 TRP HE1 . . 4.850 4.424 4.398 4.466 . 0 0 "[ . 1 . 2]" 1
234 1 20 ILE MD 1 23 TRP HE3 . . 4.240 4.252 4.248 4.257 0.017 1 0 "[ . 1 . 2]" 1
235 1 20 ILE MD 1 23 TRP HH2 . . 5.500 5.511 5.506 5.517 0.017 12 0 "[ . 1 . 2]" 1
236 1 20 ILE MD 1 23 TRP HZ3 . . 5.150 5.162 5.159 5.164 0.014 5 0 "[ . 1 . 2]" 1
237 1 20 ILE MD 1 24 LEU H . . 5.500 4.945 4.928 4.980 . 0 0 "[ . 1 . 2]" 1
238 1 20 ILE HG12 1 20 ILE MG . . 3.320 2.208 2.195 2.235 . 0 0 "[ . 1 . 2]" 1
239 1 20 ILE HG13 1 21 THR H . . 5.500 4.661 4.643 4.702 . 0 0 "[ . 1 . 2]" 1
240 1 20 ILE HG13 1 23 TRP HA . . 5.010 5.100 5.083 5.111 0.101 8 0 "[ . 1 . 2]" 1
241 1 20 ILE HG13 1 23 TRP HD1 . . 5.400 3.386 3.285 3.446 . 0 0 "[ . 1 . 2]" 1
242 1 20 ILE HG13 1 23 TRP HE3 . . 4.940 4.783 4.704 4.821 . 0 0 "[ . 1 . 2]" 1
243 1 20 ILE MG 1 22 ASN H . . 5.500 4.657 4.623 4.706 . 0 0 "[ . 1 . 2]" 1
244 1 20 ILE MG 1 23 TRP HD1 . . 4.800 4.824 4.818 4.833 0.033 4 0 "[ . 1 . 2]" 1
245 1 20 ILE MG 1 24 LEU H . . 5.500 4.876 4.831 4.919 . 0 0 "[ . 1 . 2]" 1
246 1 20 ILE MG 1 24 LEU HG . . 5.000 4.759 4.720 4.791 . 0 0 "[ . 1 . 2]" 1
247 1 21 THR H 1 21 THR HB . . 3.390 2.298 2.281 2.357 . 0 0 "[ . 1 . 2]" 1
248 1 21 THR H 1 21 THR MG . . 3.950 2.730 2.614 2.781 . 0 0 "[ . 1 . 2]" 1
249 1 21 THR H 1 22 ASN H . . 3.570 2.818 2.792 2.838 . 0 0 "[ . 1 . 2]" 1
250 1 21 THR H 1 24 LEU HG . . 5.260 4.930 4.900 4.980 . 0 0 "[ . 1 . 2]" 1
251 1 21 THR HA 1 21 THR MG . . 3.410 3.204 3.198 3.209 . 0 0 "[ . 1 . 2]" 1
252 1 21 THR HA 1 23 TRP H . . 4.180 4.066 4.016 4.142 . 0 0 "[ . 1 . 2]" 1
253 1 21 THR HA 1 24 LEU H . . 4.410 3.835 3.773 3.876 . 0 0 "[ . 1 . 2]" 1
254 1 21 THR HA 1 24 LEU MD1 . . 4.140 2.517 2.452 2.561 . 0 0 "[ . 1 . 2]" 1
255 1 21 THR HA 1 24 LEU MD2 . . 3.030 2.082 2.068 2.095 . 0 0 "[ . 1 . 2]" 1
256 1 21 THR HA 1 24 LEU HG . . 3.830 2.444 2.386 2.497 . 0 0 "[ . 1 . 2]" 1
257 1 21 THR HA 1 25 TRP H . . 4.840 3.980 3.945 4.005 . 0 0 "[ . 1 . 2]" 1
258 1 21 THR HB 1 22 ASN H . . 4.010 3.912 3.877 3.965 . 0 0 "[ . 1 . 2]" 1
259 1 21 THR MG 1 22 ASN H . . 4.060 2.416 2.351 2.506 . 0 0 "[ . 1 . 2]" 1
260 1 21 THR MG 1 24 LEU HG . . 4.730 4.689 4.645 4.726 . 0 0 "[ . 1 . 2]" 1
261 1 21 THR MG 1 25 TRP QB . . 4.760 3.929 3.852 3.999 . 0 0 "[ . 1 . 2]" 1
262 1 21 THR MG 1 25 TRP HE3 . . 4.510 4.627 4.614 4.638 0.128 3 0 "[ . 1 . 2]" 1
263 1 22 ASN H 1 22 ASN QB . . 3.370 2.318 2.091 2.529 . 0 0 "[ . 1 . 2]" 1
264 1 22 ASN H 1 23 TRP HD1 . . 4.670 3.427 3.377 3.470 . 0 0 "[ . 1 . 2]" 1
265 1 22 ASN HA 1 25 TRP QB . . 3.480 2.704 2.609 2.804 . 0 0 "[ . 1 . 2]" 1
266 1 22 ASN HA 1 25 TRP HE3 . . 4.450 2.153 2.111 2.209 . 0 0 "[ . 1 . 2]" 1
267 1 22 ASN HA 1 26 TYR H . . 4.810 3.838 3.775 3.908 . 0 0 "[ . 1 . 2]" 1
268 1 22 ASN QB 1 23 TRP H . . 3.460 2.940 2.824 3.075 . 0 0 "[ . 1 . 2]" 1
269 1 22 ASN QB 1 23 TRP HD1 . . 3.960 2.917 2.796 3.145 . 0 0 "[ . 1 . 2]" 1
270 1 23 TRP H 1 23 TRP QB . . 3.270 2.425 2.413 2.445 . 0 0 "[ . 1 . 2]" 1
271 1 23 TRP H 1 23 TRP HD1 . . 3.580 2.021 1.951 2.057 . 0 0 "[ . 1 . 2]" 1
272 1 23 TRP H 1 23 TRP HE1 . . 4.620 4.588 4.514 4.626 0.006 9 0 "[ . 1 . 2]" 1
273 1 23 TRP H 1 23 TRP HE3 . . 5.500 5.569 5.559 5.578 0.078 9 0 "[ . 1 . 2]" 1
274 1 23 TRP H 1 24 LEU H . . 3.610 2.739 2.695 2.823 . 0 0 "[ . 1 . 2]" 1
275 1 23 TRP HA 1 23 TRP HD1 . . 3.740 3.544 3.530 3.572 . 0 0 "[ . 1 . 2]" 1
276 1 23 TRP HA 1 23 TRP HE1 . . 5.300 5.203 5.177 5.245 . 0 0 "[ . 1 . 2]" 1
277 1 23 TRP HA 1 23 TRP HE3 . . 4.290 4.145 4.129 4.161 . 0 0 "[ . 1 . 2]" 1
278 1 23 TRP HA 1 26 TYR H . . 5.050 3.594 3.555 3.644 . 0 0 "[ . 1 . 2]" 1
279 1 23 TRP HA 1 26 TYR QE . . 5.140 5.090 5.043 5.147 0.007 13 0 "[ . 1 . 2]" 1
280 1 23 TRP HA 1 27 ILE H . . 5.500 4.165 4.117 4.214 . 0 0 "[ . 1 . 2]" 1
281 1 23 TRP HA 1 27 ILE HG12 . . 5.340 4.697 4.649 4.753 . 0 0 "[ . 1 . 2]" 1
282 1 23 TRP QB 1 23 TRP HE1 . . 4.860 4.539 4.537 4.542 . 0 0 "[ . 1 . 2]" 1
283 1 23 TRP QB 1 23 TRP HE3 . . 3.330 2.362 2.351 2.373 . 0 0 "[ . 1 . 2]" 1
284 1 23 TRP QB 1 23 TRP HZ3 . . 4.960 4.678 4.667 4.687 . 0 0 "[ . 1 . 2]" 1
285 1 23 TRP QB 1 24 LEU H . . 3.940 2.164 2.157 2.175 . 0 0 "[ . 1 . 2]" 1
286 1 23 TRP QB 1 26 TYR QD . . 4.120 4.083 4.042 4.111 . 0 0 "[ . 1 . 2]" 1
287 1 23 TRP QB 1 26 TYR QE . . 5.500 5.511 5.495 5.541 0.041 13 0 "[ . 1 . 2]" 1
288 1 23 TRP QB 1 27 ILE H . . 5.500 4.812 4.775 4.846 . 0 0 "[ . 1 . 2]" 1
289 1 23 TRP QB 1 27 ILE MD . . 5.220 4.279 4.213 4.362 . 0 0 "[ . 1 . 2]" 1
290 1 23 TRP QB 1 27 ILE HG12 . . 4.310 4.267 4.208 4.313 0.003 1 0 "[ . 1 . 2]" 1
291 1 23 TRP HD1 1 24 LEU H . . 4.700 4.360 4.333 4.377 . 0 0 "[ . 1 . 2]" 1
292 1 23 TRP HD1 1 24 LEU MD2 . . 4.810 4.933 4.926 4.942 0.132 12 0 "[ . 1 . 2]" 1
293 1 23 TRP HE3 1 24 LEU H . . 5.500 5.514 5.507 5.521 0.021 6 0 "[ . 1 . 2]" 1
294 1 24 LEU H 1 24 LEU HB2 . . 3.770 3.641 3.635 3.649 . 0 0 "[ . 1 . 2]" 1
295 1 24 LEU H 1 24 LEU MD1 . . 4.070 3.752 3.724 3.768 . 0 0 "[ . 1 . 2]" 1
296 1 24 LEU H 1 24 LEU MD2 . . 3.920 2.301 2.275 2.325 . 0 0 "[ . 1 . 2]" 1
297 1 24 LEU H 1 24 LEU HG . . 3.310 2.134 2.095 2.151 . 0 0 "[ . 1 . 2]" 1
298 1 24 LEU H 1 25 TRP H . . 3.810 2.986 2.967 3.007 . 0 0 "[ . 1 . 2]" 1
299 1 24 LEU HA 1 24 LEU HB2 . . 2.700 2.505 2.495 2.527 . 0 0 "[ . 1 . 2]" 1
300 1 24 LEU HA 1 24 LEU MD1 . . 4.580 3.998 3.983 4.010 . 0 0 "[ . 1 . 2]" 1
301 1 24 LEU HA 1 24 LEU MD2 . . 3.680 3.730 3.722 3.738 0.058 19 0 "[ . 1 . 2]" 1
302 1 24 LEU HA 1 27 ILE H . . 4.090 3.632 3.569 3.681 . 0 0 "[ . 1 . 2]" 1
303 1 24 LEU HA 1 27 ILE HG13 . . 4.830 2.983 2.871 3.045 . 0 0 "[ . 1 . 2]" 1
304 1 24 LEU HA 1 27 ILE MG . . 4.940 4.138 4.095 4.219 . 0 0 "[ . 1 . 2]" 1
305 1 24 LEU HB2 1 24 LEU MD1 . . 3.310 2.201 2.174 2.212 . 0 0 "[ . 1 . 2]" 1
306 1 24 LEU HB2 1 25 TRP H . . 4.150 3.527 3.480 3.565 . 0 0 "[ . 1 . 2]" 1
307 1 24 LEU HB3 1 24 LEU MD2 . . 3.090 2.137 2.128 2.142 . 0 0 "[ . 1 . 2]" 1
308 1 24 LEU HB3 1 28 LYS QE . . 4.680 3.539 3.034 3.871 . 0 0 "[ . 1 . 2]" 1
309 1 24 LEU MD1 1 25 TRP H . . 2.700 2.737 2.725 2.748 0.048 3 0 "[ . 1 . 2]" 1
310 1 24 LEU MD1 1 28 LYS QE . . 3.090 2.709 2.205 3.120 0.030 12 0 "[ . 1 . 2]" 1
311 1 24 LEU MD2 1 28 LYS QE . . 4.450 4.273 4.070 4.461 0.011 6 0 "[ . 1 . 2]" 1
312 1 24 LEU HG 1 25 TRP H . . 3.420 2.173 2.136 2.219 . 0 0 "[ . 1 . 2]" 1
313 1 25 TRP H 1 25 TRP QB . . 3.140 2.165 2.153 2.172 . 0 0 "[ . 1 . 2]" 1
314 1 25 TRP H 1 25 TRP HD1 . . 5.250 5.097 5.082 5.115 . 0 0 "[ . 1 . 2]" 1
315 1 25 TRP H 1 25 TRP HE3 . . 4.310 4.347 4.339 4.362 0.052 6 0 "[ . 1 . 2]" 1
316 1 25 TRP H 1 26 TYR H . . 3.910 2.857 2.827 2.883 . 0 0 "[ . 1 . 2]" 1
317 1 25 TRP HA 1 25 TRP HD1 . . 4.090 2.890 2.860 2.921 . 0 0 "[ . 1 . 2]" 1
318 1 25 TRP HA 1 28 LYS H . . 4.520 3.545 3.523 3.577 . 0 0 "[ . 1 . 2]" 1
319 1 25 TRP HA 1 28 LYS QB . . 4.380 2.427 2.268 2.808 . 0 0 "[ . 1 . 2]" 1
320 1 25 TRP QB 1 25 TRP HD1 . . 3.540 2.828 2.812 2.841 . 0 0 "[ . 1 . 2]" 1
321 1 25 TRP QB 1 25 TRP HE3 . . 3.510 2.354 2.347 2.367 . 0 0 "[ . 1 . 2]" 1
322 1 25 TRP QB 1 26 TYR H . . 3.800 2.830 2.795 2.904 . 0 0 "[ . 1 . 2]" 1
323 1 25 TRP HD1 1 26 TYR H . . 5.500 5.474 5.436 5.518 0.018 5 0 "[ . 1 . 2]" 1
324 1 25 TRP HD1 1 28 LYS QB . . 5.340 3.966 3.729 4.589 . 0 0 "[ . 1 . 2]" 1
325 1 25 TRP HE3 1 26 TYR H . . 4.570 3.434 3.393 3.510 . 0 0 "[ . 1 . 2]" 1
326 1 25 TRP HE3 1 26 TYR HA . . 4.170 4.270 4.259 4.281 0.111 6 0 "[ . 1 . 2]" 1
327 1 25 TRP HE3 1 26 TYR HB2 . . 4.740 4.081 4.043 4.148 . 0 0 "[ . 1 . 2]" 1
328 1 25 TRP HE3 1 26 TYR QB . . 4.140 3.836 3.802 3.892 . 0 0 "[ . 1 . 2]" 1
329 1 25 TRP HE3 1 26 TYR HB3 . . 4.740 4.663 4.623 4.719 . 0 0 "[ . 1 . 2]" 1
330 1 26 TYR H 1 26 TYR HB2 . . 3.730 2.902 2.886 2.931 . 0 0 "[ . 1 . 2]" 1
331 1 26 TYR H 1 26 TYR QB . . 3.240 2.132 2.124 2.147 . 0 0 "[ . 1 . 2]" 1
332 1 26 TYR H 1 26 TYR HB3 . . 3.730 2.193 2.184 2.208 . 0 0 "[ . 1 . 2]" 1
333 1 26 TYR H 1 26 TYR QD . . 4.050 3.925 3.911 3.943 . 0 0 "[ . 1 . 2]" 1
334 1 26 TYR H 1 27 ILE H . . 3.240 2.900 2.856 2.925 . 0 0 "[ . 1 . 2]" 1
335 1 26 TYR HA 1 26 TYR QD . . 3.330 3.010 2.983 3.064 . 0 0 "[ . 1 . 2]" 1
336 1 26 TYR HA 1 26 TYR QE . . 5.030 5.030 4.993 5.056 0.026 3 0 "[ . 1 . 2]" 1
337 1 26 TYR QB 1 27 ILE H . . 3.720 2.758 2.707 2.812 . 0 0 "[ . 1 . 2]" 1
338 1 26 TYR HB2 1 27 ILE H . . 4.390 4.079 4.032 4.117 . 0 0 "[ . 1 . 2]" 1
339 1 26 TYR HB3 1 27 ILE H . . 4.390 2.805 2.751 2.863 . 0 0 "[ . 1 . 2]" 1
340 1 26 TYR QD 1 27 ILE H . . 4.520 2.662 2.607 2.733 . 0 0 "[ . 1 . 2]" 1
341 1 26 TYR QD 1 27 ILE HA . . 4.160 3.787 3.745 3.835 . 0 0 "[ . 1 . 2]" 1
342 1 26 TYR QD 1 27 ILE HB . . 4.690 4.738 4.716 4.768 0.078 14 0 "[ . 1 . 2]" 1
343 1 26 TYR QD 1 27 ILE HG12 . . 5.000 3.656 3.599 3.689 . 0 0 "[ . 1 . 2]" 1
344 1 26 TYR QD 1 27 ILE HG13 . . 4.930 5.011 4.974 5.039 0.109 1 0 "[ . 1 . 2]" 1
345 1 26 TYR QD 1 27 ILE MG . . 3.710 2.084 2.072 2.095 . 0 0 "[ . 1 . 2]" 1
346 1 26 TYR QE 1 27 ILE HA . . 5.120 4.157 4.053 4.247 . 0 0 "[ . 1 . 2]" 1
347 1 26 TYR QE 1 27 ILE MD . . 5.000 5.020 5.008 5.029 0.029 20 0 "[ . 1 . 2]" 1
348 1 27 ILE H 1 27 ILE HB . . 3.790 3.700 3.695 3.706 . 0 0 "[ . 1 . 2]" 1
349 1 27 ILE H 1 27 ILE HG12 . . 3.710 2.177 2.152 2.228 . 0 0 "[ . 1 . 2]" 1
350 1 27 ILE H 1 27 ILE HG13 . . 3.850 3.003 2.917 3.071 . 0 0 "[ . 1 . 2]" 1
351 1 27 ILE H 1 27 ILE MG . . 3.980 2.562 2.523 2.598 . 0 0 "[ . 1 . 2]" 1
352 1 27 ILE H 1 28 LYS H . . 3.880 2.655 2.612 2.696 . 0 0 "[ . 1 . 2]" 1
353 1 27 ILE HA 1 27 ILE MD . . 4.330 4.212 4.201 4.228 . 0 0 "[ . 1 . 2]" 1
354 1 27 ILE HA 1 27 ILE HG12 . . 4.140 3.821 3.808 3.849 . 0 0 "[ . 1 . 2]" 1
355 1 27 ILE HA 1 27 ILE HG13 . . 3.830 3.733 3.726 3.741 . 0 0 "[ . 1 . 2]" 1
356 1 27 ILE HA 1 27 ILE MG . . 3.150 2.237 2.219 2.257 . 0 0 "[ . 1 . 2]" 1
357 1 27 ILE HB 1 27 ILE MD . . 3.530 2.392 2.365 2.459 . 0 0 "[ . 1 . 2]" 1
358 1 27 ILE HB 1 28 LYS H . . 3.910 3.919 3.885 3.953 0.043 17 0 "[ . 1 . 2]" 1
359 1 27 ILE HG12 1 28 LYS H . . 3.730 3.313 3.207 3.438 . 0 0 "[ . 1 . 2]" 1
360 1 27 ILE HG13 1 27 ILE MG . . 3.630 3.218 3.210 3.223 . 0 0 "[ . 1 . 2]" 1
361 1 27 ILE HG13 1 28 LYS H . . 4.000 2.540 2.473 2.652 . 0 0 "[ . 1 . 2]" 1
362 1 27 ILE MG 1 28 LYS H . . 4.180 4.210 4.201 4.221 0.041 20 0 "[ . 1 . 2]" 1
363 1 28 LYS H 1 28 LYS HB2 . . 3.760 2.300 2.116 2.469 . 0 0 "[ . 1 . 2]" 1
364 1 28 LYS H 1 28 LYS QB . . 3.270 2.273 2.093 2.433 . 0 0 "[ . 1 . 2]" 1
365 1 28 LYS H 1 28 LYS HB3 . . 3.760 3.560 3.321 3.687 . 0 0 "[ . 1 . 2]" 1
366 1 28 LYS H 1 28 LYS QG . . 4.090 2.837 2.531 3.897 . 0 0 "[ . 1 . 2]" 1
367 1 28 LYS HA 1 28 LYS QG . . 3.570 2.322 2.198 2.399 . 0 0 "[ . 1 . 2]" 1
368 1 28 LYS QB 1 28 LYS QE . . 4.210 3.289 2.610 3.745 . 0 0 "[ . 1 . 2]" 1
369 1 28 LYS QE 1 28 LYS QG . . 2.730 2.258 2.088 2.562 . 0 0 "[ . 1 . 2]" 1
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