NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
563191 |
2m5z   |
19094 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m5z
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 615
_Distance_constraint_stats_list.Viol_count 228
_Distance_constraint_stats_list.Viol_total 111.897
_Distance_constraint_stats_list.Viol_max 0.155
_Distance_constraint_stats_list.Viol_rms 0.0053
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0245
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 LYS 0.338 0.086 20 0 "[ . 1 . 2]"
1 7 LEU 0.021 0.008 16 0 "[ . 1 . 2]"
1 8 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ALA 0.021 0.008 16 0 "[ . 1 . 2]"
1 10 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 TRP 2.152 0.095 16 0 "[ . 1 . 2]"
1 14 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 VAL 1.813 0.095 16 0 "[ . 1 . 2]"
1 17 LYS 0.358 0.039 8 0 "[ . 1 . 2]"
1 18 LYS 0.164 0.155 13 0 "[ . 1 . 2]"
1 19 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 TYR 1.164 0.102 15 0 "[ . 1 . 2]"
1 21 LYS 1.172 0.102 15 0 "[ . 1 . 2]"
1 22 GLN 0.168 0.028 19 0 "[ . 1 . 2]"
1 23 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLN 0.055 0.053 19 0 "[ . 1 . 2]"
1 26 PHE 0.880 0.064 16 0 "[ . 1 . 2]"
1 27 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 GLY 0.002 0.002 17 0 "[ . 1 . 2]"
1 29 GLU 0.396 0.047 13 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 TRP 1.202 0.064 16 0 "[ . 1 . 2]"
1 32 ALA 0.187 0.033 16 0 "[ . 1 . 2]"
1 33 ILE 0.062 0.019 2 0 "[ . 1 . 2]"
1 34 ASN 0.010 0.008 17 0 "[ . 1 . 2]"
1 35 LYS 0.132 0.023 17 0 "[ . 1 . 2]"
1 36 ILE 0.058 0.019 2 0 "[ . 1 . 2]"
1 37 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 ASP 0.015 0.007 9 0 "[ . 1 . 2]"
1 39 TRP 0.217 0.023 19 0 "[ . 1 . 2]"
1 40 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 HIS 0.001 0.001 18 0 "[ . 1 . 2]"
1 44 ILE 0.000 0.000 . 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 GLY H 1 3 ALA H . . 3.750 2.559 1.977 3.570 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLY H 1 5 ALA MB . . 5.500 4.209 2.061 5.024 . 0 0 "[ . 1 . 2]" 1
3 1 3 ALA H 1 4 ILE H . . 3.490 2.340 1.957 2.844 . 0 0 "[ . 1 . 2]" 1
4 1 3 ALA MB 1 4 ILE H . . 4.620 2.490 1.999 2.894 . 0 0 "[ . 1 . 2]" 1
5 1 4 ILE H 1 4 ILE HB . . 3.290 2.635 2.600 2.678 . 0 0 "[ . 1 . 2]" 1
6 1 4 ILE H 1 4 ILE MD . . 4.560 3.103 2.937 3.347 . 0 0 "[ . 1 . 2]" 1
7 1 4 ILE H 1 4 ILE MG . . 4.440 3.797 3.771 3.848 . 0 0 "[ . 1 . 2]" 1
8 1 4 ILE HA 1 4 ILE MD . . 3.490 2.074 1.967 2.217 . 0 0 "[ . 1 . 2]" 1
9 1 4 ILE HA 1 4 ILE MG . . 3.510 2.297 2.261 2.369 . 0 0 "[ . 1 . 2]" 1
10 1 4 ILE HA 1 7 LEU H . . 4.480 3.552 3.412 3.667 . 0 0 "[ . 1 . 2]" 1
11 1 4 ILE HA 1 7 LEU QD . . 3.900 2.144 1.960 2.415 . 0 0 "[ . 1 . 2]" 1
12 1 4 ILE HA 1 8 VAL H . . 5.330 5.057 4.973 5.175 . 0 0 "[ . 1 . 2]" 1
13 1 4 ILE HA 1 8 VAL MG2 . . 5.040 4.664 4.630 4.725 . 0 0 "[ . 1 . 2]" 1
14 1 4 ILE HA 1 23 ILE MG . . 4.890 3.120 2.915 3.393 . 0 0 "[ . 1 . 2]" 1
15 1 4 ILE HB 1 5 ALA H . . 3.540 2.823 2.754 2.976 . 0 0 "[ . 1 . 2]" 1
16 1 4 ILE HB 1 13 TRP HH2 . . 5.500 4.944 4.651 5.344 . 0 0 "[ . 1 . 2]" 1
17 1 4 ILE MD 1 4 ILE MG . . 2.910 1.978 1.922 2.119 . 0 0 "[ . 1 . 2]" 1
18 1 4 ILE MD 1 20 TYR HD1 . . 5.440 3.196 2.425 3.694 . 0 0 "[ . 1 . 2]" 1
19 1 4 ILE MD 1 20 TYR HE1 . . 4.150 2.267 1.974 2.610 . 0 0 "[ . 1 . 2]" 1
20 1 4 ILE MD 1 23 ILE HB . . 4.110 3.225 2.939 3.548 . 0 0 "[ . 1 . 2]" 1
21 1 4 ILE MG 1 5 ALA H . . 4.800 3.809 3.744 3.906 . 0 0 "[ . 1 . 2]" 1
22 1 4 ILE MG 1 5 ALA HA . . 5.000 3.954 3.867 4.075 . 0 0 "[ . 1 . 2]" 1
23 1 4 ILE MG 1 6 LYS H . . 5.430 4.599 4.535 4.956 . 0 0 "[ . 1 . 2]" 1
24 1 4 ILE MG 1 7 LEU H . . 4.090 3.807 3.613 3.925 . 0 0 "[ . 1 . 2]" 1
25 1 4 ILE MG 1 7 LEU HB2 . . 3.460 3.057 2.799 3.276 . 0 0 "[ . 1 . 2]" 1
26 1 4 ILE MG 1 13 TRP HH2 . . 4.820 4.230 4.040 4.405 . 0 0 "[ . 1 . 2]" 1
27 1 4 ILE MG 1 20 TYR HD1 . . 4.020 3.159 2.352 3.701 . 0 0 "[ . 1 . 2]" 1
28 1 4 ILE MG 1 20 TYR HE1 . . 3.610 2.772 2.462 3.304 . 0 0 "[ . 1 . 2]" 1
29 1 4 ILE MG 1 23 ILE HB . . 4.260 3.769 3.623 3.910 . 0 0 "[ . 1 . 2]" 1
30 1 4 ILE MG 1 23 ILE MG . . 3.570 3.112 2.966 3.257 . 0 0 "[ . 1 . 2]" 1
31 1 5 ALA H 1 6 LYS H . . 3.430 2.705 2.657 2.798 . 0 0 "[ . 1 . 2]" 1
32 1 5 ALA H 1 8 VAL H . . 5.060 4.928 4.833 5.020 . 0 0 "[ . 1 . 2]" 1
33 1 5 ALA H 1 8 VAL MG2 . . 5.500 4.106 3.916 4.262 . 0 0 "[ . 1 . 2]" 1
34 1 5 ALA HA 1 8 VAL H . . 3.600 3.054 2.903 3.207 . 0 0 "[ . 1 . 2]" 1
35 1 5 ALA HA 1 8 VAL HB . . 3.990 2.635 2.367 2.971 . 0 0 "[ . 1 . 2]" 1
36 1 5 ALA HA 1 8 VAL MG1 . . 5.100 3.882 3.700 4.144 . 0 0 "[ . 1 . 2]" 1
37 1 5 ALA HA 1 8 VAL MG2 . . 4.240 2.094 1.924 2.278 . 0 0 "[ . 1 . 2]" 1
38 1 5 ALA HA 1 9 ALA H . . 5.500 4.144 3.823 4.407 . 0 0 "[ . 1 . 2]" 1
39 1 5 ALA MB 1 6 LYS H . . 4.420 2.935 2.690 3.031 . 0 0 "[ . 1 . 2]" 1
40 1 6 LYS H 1 6 LYS HB2 . . 4.110 2.484 2.140 3.570 . 0 0 "[ . 1 . 2]" 1
41 1 6 LYS H 1 6 LYS QB . . 3.370 2.290 2.097 2.667 . 0 0 "[ . 1 . 2]" 1
42 1 6 LYS H 1 6 LYS HB3 . . 4.110 3.153 2.339 3.591 . 0 0 "[ . 1 . 2]" 1
43 1 6 LYS H 1 6 LYS QG . . 3.890 3.058 1.962 3.976 0.086 20 0 "[ . 1 . 2]" 1
44 1 6 LYS H 1 7 LEU H . . 3.380 2.661 2.559 2.799 . 0 0 "[ . 1 . 2]" 1
45 1 6 LYS H 1 8 VAL H . . 4.690 3.943 3.874 4.170 . 0 0 "[ . 1 . 2]" 1
46 1 6 LYS HA 1 6 LYS QG . . 3.600 2.691 2.096 3.308 . 0 0 "[ . 1 . 2]" 1
47 1 6 LYS QB 1 7 LEU H . . 3.910 2.807 2.582 3.335 . 0 0 "[ . 1 . 2]" 1
48 1 7 LEU H 1 7 LEU HB2 . . 3.460 2.431 2.293 2.492 . 0 0 "[ . 1 . 2]" 1
49 1 7 LEU H 1 7 LEU HB3 . . 4.170 3.608 3.551 3.641 . 0 0 "[ . 1 . 2]" 1
50 1 7 LEU H 1 7 LEU QD . . 4.260 1.985 1.937 2.120 . 0 0 "[ . 1 . 2]" 1
51 1 7 LEU H 1 7 LEU HG . . 4.120 3.980 3.943 4.087 . 0 0 "[ . 1 . 2]" 1
52 1 7 LEU H 1 8 VAL H . . 3.280 2.349 2.218 2.551 . 0 0 "[ . 1 . 2]" 1
53 1 7 LEU H 1 8 VAL MG2 . . 5.150 3.649 3.493 3.830 . 0 0 "[ . 1 . 2]" 1
54 1 7 LEU H 1 9 ALA H . . 4.790 4.592 4.032 4.798 0.008 16 0 "[ . 1 . 2]" 1
55 1 7 LEU H 1 16 VAL QG . . 4.880 3.640 3.547 3.973 . 0 0 "[ . 1 . 2]" 1
56 1 7 LEU HA 1 7 LEU QD . . 3.550 1.994 1.908 2.035 . 0 0 "[ . 1 . 2]" 1
57 1 7 LEU HA 1 7 LEU HG . . 4.050 3.692 3.683 3.696 . 0 0 "[ . 1 . 2]" 1
58 1 7 LEU HA 1 11 PHE H . . 5.180 3.543 3.293 3.915 . 0 0 "[ . 1 . 2]" 1
59 1 7 LEU HA 1 11 PHE QD . . 4.020 2.855 2.567 3.370 . 0 0 "[ . 1 . 2]" 1
60 1 7 LEU HB2 1 8 VAL H . . 3.350 2.980 2.826 3.060 . 0 0 "[ . 1 . 2]" 1
61 1 7 LEU HB2 1 8 VAL MG2 . . 5.500 3.391 3.314 3.473 . 0 0 "[ . 1 . 2]" 1
62 1 7 LEU HB2 1 16 VAL QG . . 3.450 2.049 1.933 2.475 . 0 0 "[ . 1 . 2]" 1
63 1 7 LEU HB3 1 7 LEU QD . . 3.260 2.389 2.342 2.430 . 0 0 "[ . 1 . 2]" 1
64 1 7 LEU HB3 1 8 VAL H . . 4.370 3.917 3.605 4.022 . 0 0 "[ . 1 . 2]" 1
65 1 7 LEU HB3 1 11 PHE QD . . 4.040 2.901 2.544 3.346 . 0 0 "[ . 1 . 2]" 1
66 1 7 LEU HB3 1 40 ILE MG . . 5.500 4.320 4.036 4.858 . 0 0 "[ . 1 . 2]" 1
67 1 7 LEU QD 1 8 VAL H . . 5.500 3.584 3.517 3.711 . 0 0 "[ . 1 . 2]" 1
68 1 7 LEU QD 1 11 PHE QD . . 3.350 2.825 2.630 3.165 . 0 0 "[ . 1 . 2]" 1
69 1 7 LEU QD 1 11 PHE QE . . 3.230 2.631 2.386 2.781 . 0 0 "[ . 1 . 2]" 1
70 1 7 LEU QD 1 11 PHE HZ . . 5.180 4.680 4.428 4.799 . 0 0 "[ . 1 . 2]" 1
71 1 7 LEU QD 1 23 ILE MG . . 2.730 1.920 1.835 2.162 . 0 0 "[ . 1 . 2]" 1
72 1 7 LEU QD 1 36 ILE H . . 4.940 4.320 4.177 4.424 . 0 0 "[ . 1 . 2]" 1
73 1 7 LEU QD 1 36 ILE HA . . 4.490 3.927 3.788 4.070 . 0 0 "[ . 1 . 2]" 1
74 1 7 LEU QD 1 36 ILE HB . . 3.760 2.097 1.954 2.233 . 0 0 "[ . 1 . 2]" 1
75 1 7 LEU QD 1 36 ILE MG . . 3.390 2.958 2.918 3.003 . 0 0 "[ . 1 . 2]" 1
76 1 8 VAL H 1 8 VAL HB . . 3.200 2.517 2.493 2.560 . 0 0 "[ . 1 . 2]" 1
77 1 8 VAL H 1 8 VAL MG1 . . 4.760 3.764 3.762 3.765 . 0 0 "[ . 1 . 2]" 1
78 1 8 VAL H 1 8 VAL MG2 . . 3.220 2.110 1.994 2.166 . 0 0 "[ . 1 . 2]" 1
79 1 8 VAL H 1 9 ALA H . . 3.300 2.845 2.556 3.023 . 0 0 "[ . 1 . 2]" 1
80 1 8 VAL H 1 9 ALA MB . . 4.880 4.397 4.269 4.537 . 0 0 "[ . 1 . 2]" 1
81 1 8 VAL H 1 10 LYS H . . 4.590 3.734 3.642 4.046 . 0 0 "[ . 1 . 2]" 1
82 1 8 VAL H 1 16 VAL QG . . 4.390 2.792 2.665 2.846 . 0 0 "[ . 1 . 2]" 1
83 1 8 VAL HA 1 8 VAL MG1 . . 3.590 2.338 2.306 2.360 . 0 0 "[ . 1 . 2]" 1
84 1 8 VAL HA 1 8 VAL MG2 . . 3.650 2.429 2.422 2.441 . 0 0 "[ . 1 . 2]" 1
85 1 8 VAL HA 1 11 PHE H . . 4.440 3.793 3.505 4.194 . 0 0 "[ . 1 . 2]" 1
86 1 8 VAL HA 1 12 GLY H . . 3.690 2.834 2.682 3.065 . 0 0 "[ . 1 . 2]" 1
87 1 8 VAL HA 1 13 TRP H . . 5.230 4.089 4.014 4.227 . 0 0 "[ . 1 . 2]" 1
88 1 8 VAL HA 1 16 VAL QG . . 3.880 2.256 2.183 2.352 . 0 0 "[ . 1 . 2]" 1
89 1 8 VAL HB 1 9 ALA H . . 3.580 2.197 2.000 2.826 . 0 0 "[ . 1 . 2]" 1
90 1 8 VAL MG1 1 9 ALA H . . 4.230 3.002 2.754 3.609 . 0 0 "[ . 1 . 2]" 1
91 1 8 VAL MG1 1 9 ALA HA . . 4.170 3.279 3.123 3.613 . 0 0 "[ . 1 . 2]" 1
92 1 8 VAL MG1 1 12 GLY H . . 4.710 4.133 3.899 4.393 . 0 0 "[ . 1 . 2]" 1
93 1 8 VAL MG1 1 13 TRP H . . 3.900 2.722 2.526 3.062 . 0 0 "[ . 1 . 2]" 1
94 1 8 VAL MG1 1 13 TRP HB2 . . 4.880 3.263 3.154 3.514 . 0 0 "[ . 1 . 2]" 1
95 1 8 VAL MG1 1 13 TRP HD1 . . 4.030 3.463 3.375 3.582 . 0 0 "[ . 1 . 2]" 1
96 1 8 VAL MG1 1 13 TRP HE1 . . 3.820 3.606 3.488 3.652 . 0 0 "[ . 1 . 2]" 1
97 1 8 VAL MG1 1 13 TRP HE3 . . 4.810 3.748 3.563 4.013 . 0 0 "[ . 1 . 2]" 1
98 1 8 VAL MG1 1 13 TRP HZ2 . . 4.620 4.249 4.065 4.406 . 0 0 "[ . 1 . 2]" 1
99 1 8 VAL MG1 1 16 VAL QG . . 5.440 3.068 3.017 3.169 . 0 0 "[ . 1 . 2]" 1
100 1 8 VAL MG2 1 9 ALA H . . 4.940 3.695 3.622 3.906 . 0 0 "[ . 1 . 2]" 1
101 1 8 VAL MG2 1 12 GLY H . . 5.500 4.641 4.535 4.764 . 0 0 "[ . 1 . 2]" 1
102 1 8 VAL MG2 1 13 TRP H . . 5.500 4.471 4.372 4.618 . 0 0 "[ . 1 . 2]" 1
103 1 8 VAL MG2 1 13 TRP HE1 . . 5.500 4.680 4.531 4.735 . 0 0 "[ . 1 . 2]" 1
104 1 8 VAL MG2 1 13 TRP HE3 . . 3.610 2.926 2.877 3.071 . 0 0 "[ . 1 . 2]" 1
105 1 8 VAL MG2 1 13 TRP HH2 . . 4.580 3.680 3.559 3.780 . 0 0 "[ . 1 . 2]" 1
106 1 8 VAL MG2 1 13 TRP HZ2 . . 4.630 4.026 3.912 4.103 . 0 0 "[ . 1 . 2]" 1
107 1 8 VAL MG2 1 13 TRP HZ3 . . 4.630 3.226 3.107 3.330 . 0 0 "[ . 1 . 2]" 1
108 1 8 VAL MG2 1 16 VAL H . . 4.960 4.454 4.402 4.514 . 0 0 "[ . 1 . 2]" 1
109 1 8 VAL MG2 1 16 VAL HB . . 4.720 3.507 3.406 3.657 . 0 0 "[ . 1 . 2]" 1
110 1 8 VAL MG2 1 16 VAL QG . . 4.310 1.796 1.779 1.835 . 0 0 "[ . 1 . 2]" 1
111 1 8 VAL MG2 1 17 LYS H . . 5.500 5.060 5.044 5.102 . 0 0 "[ . 1 . 2]" 1
112 1 9 ALA H 1 9 ALA MB . . 2.950 2.119 2.032 2.195 . 0 0 "[ . 1 . 2]" 1
113 1 9 ALA H 1 10 LYS H . . 3.450 2.657 2.374 2.766 . 0 0 "[ . 1 . 2]" 1
114 1 9 ALA H 1 11 PHE H . . 5.190 4.579 3.959 5.133 . 0 0 "[ . 1 . 2]" 1
115 1 9 ALA MB 1 10 LYS H . . 3.950 2.979 2.847 3.519 . 0 0 "[ . 1 . 2]" 1
116 1 10 LYS H 1 10 LYS HB2 . . 3.570 2.458 2.126 2.957 . 0 0 "[ . 1 . 2]" 1
117 1 10 LYS H 1 10 LYS HB3 . . 3.570 2.896 2.370 3.509 . 0 0 "[ . 1 . 2]" 1
118 1 10 LYS H 1 11 PHE H . . 3.420 2.555 1.893 2.936 . 0 0 "[ . 1 . 2]" 1
119 1 10 LYS H 1 12 GLY H . . 4.820 4.598 3.997 4.717 . 0 0 "[ . 1 . 2]" 1
120 1 10 LYS QB 1 11 PHE H . . 3.860 2.353 1.969 2.901 . 0 0 "[ . 1 . 2]" 1
121 1 10 LYS QB 1 11 PHE QD . . 4.180 2.692 2.401 3.569 . 0 0 "[ . 1 . 2]" 1
122 1 10 LYS QE 1 37 ILE MG . . 4.230 2.564 1.890 3.649 . 0 0 "[ . 1 . 2]" 1
123 1 10 LYS QG 1 11 PHE H . . 5.330 3.869 2.590 4.620 . 0 0 "[ . 1 . 2]" 1
124 1 11 PHE H 1 11 PHE QB . . 3.610 2.413 2.299 2.560 . 0 0 "[ . 1 . 2]" 1
125 1 11 PHE H 1 11 PHE QD . . 3.710 2.795 2.400 3.167 . 0 0 "[ . 1 . 2]" 1
126 1 11 PHE H 1 11 PHE QE . . 5.300 4.803 4.470 5.085 . 0 0 "[ . 1 . 2]" 1
127 1 11 PHE H 1 12 GLY H . . 3.050 2.731 2.618 2.922 . 0 0 "[ . 1 . 2]" 1
128 1 11 PHE H 1 15 ILE MG . . 5.500 4.862 4.645 5.018 . 0 0 "[ . 1 . 2]" 1
129 1 11 PHE H 1 16 VAL QG . . 5.400 3.702 3.626 3.768 . 0 0 "[ . 1 . 2]" 1
130 1 11 PHE QB 1 12 GLY H . . 4.440 1.983 1.938 2.020 . 0 0 "[ . 1 . 2]" 1
131 1 11 PHE QB 1 15 ILE H . . 5.490 4.655 4.611 4.748 . 0 0 "[ . 1 . 2]" 1
132 1 11 PHE QB 1 15 ILE HB . . 3.980 2.529 2.484 2.665 . 0 0 "[ . 1 . 2]" 1
133 1 11 PHE QB 1 15 ILE MD . . 5.470 4.094 3.930 4.263 . 0 0 "[ . 1 . 2]" 1
134 1 11 PHE QB 1 15 ILE MG . . 3.450 1.924 1.885 2.100 . 0 0 "[ . 1 . 2]" 1
135 1 11 PHE QB 1 16 VAL H . . 5.500 4.513 4.451 4.631 . 0 0 "[ . 1 . 2]" 1
136 1 11 PHE QB 1 16 VAL QG . . 4.230 2.690 2.575 2.804 . 0 0 "[ . 1 . 2]" 1
137 1 11 PHE QB 1 40 ILE MG . . 5.230 3.377 3.218 3.712 . 0 0 "[ . 1 . 2]" 1
138 1 11 PHE QD 1 12 GLY H . . 5.500 3.963 3.872 4.030 . 0 0 "[ . 1 . 2]" 1
139 1 11 PHE QD 1 15 ILE MG . . 4.570 3.012 2.872 3.312 . 0 0 "[ . 1 . 2]" 1
140 1 11 PHE QD 1 16 VAL QG . . 4.650 3.405 3.111 3.518 . 0 0 "[ . 1 . 2]" 1
141 1 11 PHE QD 1 37 ILE HA . . 4.360 4.208 4.032 4.322 . 0 0 "[ . 1 . 2]" 1
142 1 11 PHE QD 1 40 ILE MD . . 4.300 2.826 2.302 3.088 . 0 0 "[ . 1 . 2]" 1
143 1 11 PHE QD 1 40 ILE MG . . 4.960 3.131 2.982 3.361 . 0 0 "[ . 1 . 2]" 1
144 1 11 PHE QE 1 37 ILE H . . 5.120 4.885 4.750 5.029 . 0 0 "[ . 1 . 2]" 1
145 1 11 PHE QE 1 37 ILE HA . . 3.280 2.114 1.999 2.278 . 0 0 "[ . 1 . 2]" 1
146 1 11 PHE QE 1 37 ILE MG . . 3.450 2.615 2.264 2.872 . 0 0 "[ . 1 . 2]" 1
147 1 11 PHE QE 1 40 ILE HB . . 4.060 2.632 2.316 2.709 . 0 0 "[ . 1 . 2]" 1
148 1 11 PHE QE 1 40 ILE MD . . 3.450 2.494 2.032 2.798 . 0 0 "[ . 1 . 2]" 1
149 1 11 PHE QE 1 40 ILE MG . . 4.880 3.017 2.841 3.396 . 0 0 "[ . 1 . 2]" 1
150 1 11 PHE QE 1 41 LYS QB . . 4.770 2.975 1.972 3.643 . 0 0 "[ . 1 . 2]" 1
151 1 11 PHE QE 1 41 LYS QG . . 4.900 2.619 1.967 3.966 . 0 0 "[ . 1 . 2]" 1
152 1 11 PHE HZ 1 37 ILE HA . . 3.810 3.583 3.335 3.798 . 0 0 "[ . 1 . 2]" 1
153 1 11 PHE HZ 1 37 ILE MG . . 3.240 2.910 2.281 3.124 . 0 0 "[ . 1 . 2]" 1
154 1 11 PHE HZ 1 40 ILE HB . . 4.100 2.747 2.660 3.134 . 0 0 "[ . 1 . 2]" 1
155 1 11 PHE HZ 1 40 ILE MG . . 4.220 3.488 3.299 3.972 . 0 0 "[ . 1 . 2]" 1
156 1 11 PHE HZ 1 41 LYS H . . 4.180 2.175 1.973 2.831 . 0 0 "[ . 1 . 2]" 1
157 1 11 PHE HZ 1 41 LYS HB2 . . 4.610 2.589 2.000 3.771 . 0 0 "[ . 1 . 2]" 1
158 1 11 PHE HZ 1 41 LYS QB . . 3.740 2.138 1.988 2.624 . 0 0 "[ . 1 . 2]" 1
159 1 11 PHE HZ 1 41 LYS HB3 . . 4.610 3.338 1.996 4.251 . 0 0 "[ . 1 . 2]" 1
160 1 11 PHE HZ 1 41 LYS QG . . 4.410 2.685 2.120 3.058 . 0 0 "[ . 1 . 2]" 1
161 1 12 GLY H 1 13 TRP H . . 4.970 4.235 4.206 4.277 . 0 0 "[ . 1 . 2]" 1
162 1 12 GLY H 1 16 VAL QG . . 5.080 2.528 2.393 2.625 . 0 0 "[ . 1 . 2]" 1
163 1 13 TRP H 1 13 TRP HB2 . . 3.470 2.072 2.069 2.074 . 0 0 "[ . 1 . 2]" 1
164 1 13 TRP H 1 13 TRP HB3 . . 3.730 3.313 3.303 3.316 . 0 0 "[ . 1 . 2]" 1
165 1 13 TRP H 1 13 TRP HD1 . . 4.290 4.270 4.261 4.295 0.005 1 0 "[ . 1 . 2]" 1
166 1 13 TRP H 1 14 PRO HD2 . . 3.980 2.169 2.144 2.180 . 0 0 "[ . 1 . 2]" 1
167 1 13 TRP H 1 14 PRO QD . . 3.440 2.135 2.111 2.146 . 0 0 "[ . 1 . 2]" 1
168 1 13 TRP H 1 14 PRO HD3 . . 3.980 3.186 3.165 3.196 . 0 0 "[ . 1 . 2]" 1
169 1 13 TRP H 1 14 PRO QG . . 5.030 4.065 4.043 4.075 . 0 0 "[ . 1 . 2]" 1
170 1 13 TRP HB2 1 13 TRP HD1 . . 3.490 2.595 2.592 2.599 . 0 0 "[ . 1 . 2]" 1
171 1 13 TRP HB2 1 14 PRO QD . . 3.690 2.279 2.276 2.283 . 0 0 "[ . 1 . 2]" 1
172 1 13 TRP HB3 1 13 TRP HD1 . . 3.620 3.389 3.380 3.395 . 0 0 "[ . 1 . 2]" 1
173 1 13 TRP HB3 1 14 PRO QD . . 3.870 2.044 2.038 2.055 . 0 0 "[ . 1 . 2]" 1
174 1 13 TRP HB3 1 17 LYS H . . 5.500 5.516 5.496 5.539 0.039 8 0 "[ . 1 . 2]" 1
175 1 13 TRP HE3 1 16 VAL HB . . 4.700 4.790 4.779 4.795 0.095 16 0 "[ . 1 . 2]" 1
176 1 13 TRP HE3 1 16 VAL QG . . 4.240 2.193 2.170 2.202 . 0 0 "[ . 1 . 2]" 1
177 1 13 TRP HE3 1 17 LYS H . . 4.150 3.751 3.640 3.784 . 0 0 "[ . 1 . 2]" 1
178 1 13 TRP HE3 1 17 LYS QB . . 4.780 4.217 3.316 4.460 . 0 0 "[ . 1 . 2]" 1
179 1 13 TRP HE3 1 17 LYS HG2 . . 4.580 3.228 2.503 4.332 . 0 0 "[ . 1 . 2]" 1
180 1 13 TRP HE3 1 17 LYS QG . . 3.800 2.719 2.451 3.821 0.021 6 0 "[ . 1 . 2]" 1
181 1 13 TRP HE3 1 17 LYS HG3 . . 4.580 3.391 2.521 4.572 . 0 0 "[ . 1 . 2]" 1
182 1 13 TRP HZ3 1 16 VAL QG . . 3.580 2.677 2.631 2.686 . 0 0 "[ . 1 . 2]" 1
183 1 14 PRO QB 1 15 ILE H . . 3.750 3.609 3.602 3.628 . 0 0 "[ . 1 . 2]" 1
184 1 14 PRO HB2 1 15 ILE H . . 4.470 3.825 3.817 3.848 . 0 0 "[ . 1 . 2]" 1
185 1 14 PRO HB3 1 15 ILE H . . 4.470 4.425 4.421 4.438 . 0 0 "[ . 1 . 2]" 1
186 1 14 PRO QD 1 15 ILE H . . 4.390 2.803 2.796 2.824 . 0 0 "[ . 1 . 2]" 1
187 1 14 PRO QG 1 15 ILE H . . 4.660 3.035 3.023 3.073 . 0 0 "[ . 1 . 2]" 1
188 1 15 ILE H 1 15 ILE HB . . 3.230 2.507 2.487 2.528 . 0 0 "[ . 1 . 2]" 1
189 1 15 ILE H 1 15 ILE MD . . 4.620 3.591 3.547 3.643 . 0 0 "[ . 1 . 2]" 1
190 1 15 ILE H 1 15 ILE QG . . 4.110 2.479 2.456 2.526 . 0 0 "[ . 1 . 2]" 1
191 1 15 ILE H 1 16 VAL H . . 3.320 2.184 2.125 2.202 . 0 0 "[ . 1 . 2]" 1
192 1 15 ILE H 1 16 VAL HA . . 4.930 4.890 4.836 4.907 . 0 0 "[ . 1 . 2]" 1
193 1 15 ILE H 1 16 VAL QG . . 5.260 3.146 3.099 3.161 . 0 0 "[ . 1 . 2]" 1
194 1 15 ILE H 1 17 LYS H . . 4.900 3.661 3.640 3.675 . 0 0 "[ . 1 . 2]" 1
195 1 15 ILE HA 1 15 ILE MD . . 3.490 2.028 1.961 2.064 . 0 0 "[ . 1 . 2]" 1
196 1 15 ILE HA 1 15 ILE MG . . 3.460 2.316 2.304 2.334 . 0 0 "[ . 1 . 2]" 1
197 1 15 ILE HB 1 16 VAL H . . 3.840 3.052 3.038 3.073 . 0 0 "[ . 1 . 2]" 1
198 1 15 ILE MD 1 15 ILE MG . . 3.480 2.100 2.076 2.138 . 0 0 "[ . 1 . 2]" 1
199 1 15 ILE MD 1 16 VAL H . . 5.360 4.705 4.675 4.728 . 0 0 "[ . 1 . 2]" 1
200 1 15 ILE MD 1 19 TYR QD . . 5.330 4.971 4.603 5.003 . 0 0 "[ . 1 . 2]" 1
201 1 15 ILE MD 1 19 TYR QE . . 4.550 4.307 4.259 4.315 . 0 0 "[ . 1 . 2]" 1
202 1 15 ILE MG 1 19 TYR QD . . 3.640 3.427 3.064 3.473 . 0 0 "[ . 1 . 2]" 1
203 1 15 ILE MG 1 19 TYR QE . . 3.610 3.390 3.280 3.462 . 0 0 "[ . 1 . 2]" 1
204 1 16 VAL H 1 16 VAL HB . . 3.660 3.659 3.654 3.670 0.010 1 0 "[ . 1 . 2]" 1
205 1 16 VAL H 1 16 VAL QG . . 3.660 1.925 1.907 1.952 . 0 0 "[ . 1 . 2]" 1
206 1 16 VAL H 1 17 LYS H . . 3.270 2.193 2.174 2.212 . 0 0 "[ . 1 . 2]" 1
207 1 16 VAL HA 1 18 LYS H . . 5.500 3.849 3.659 4.128 . 0 0 "[ . 1 . 2]" 1
208 1 16 VAL HA 1 19 TYR H . . 4.540 3.231 3.150 3.480 . 0 0 "[ . 1 . 2]" 1
209 1 16 VAL HA 1 19 TYR HB2 . . 5.100 3.220 2.900 3.483 . 0 0 "[ . 1 . 2]" 1
210 1 16 VAL HA 1 19 TYR QD . . 4.910 3.606 3.466 3.816 . 0 0 "[ . 1 . 2]" 1
211 1 16 VAL HA 1 20 TYR H . . 5.160 4.849 4.562 5.089 . 0 0 "[ . 1 . 2]" 1
212 1 16 VAL HA 1 23 ILE MD . . 4.110 3.041 2.857 3.253 . 0 0 "[ . 1 . 2]" 1
213 1 16 VAL HB 1 17 LYS H . . 3.950 3.873 3.837 3.917 . 0 0 "[ . 1 . 2]" 1
214 1 16 VAL QG 1 17 LYS H . . 4.590 2.210 2.171 2.242 . 0 0 "[ . 1 . 2]" 1
215 1 17 LYS H 1 17 LYS HB2 . . 3.740 2.289 2.140 3.593 . 0 0 "[ . 1 . 2]" 1
216 1 17 LYS H 1 17 LYS QB . . 3.180 2.218 2.121 2.603 . 0 0 "[ . 1 . 2]" 1
217 1 17 LYS H 1 17 LYS HB3 . . 3.740 3.469 2.672 3.571 . 0 0 "[ . 1 . 2]" 1
218 1 17 LYS H 1 17 LYS HG2 . . 4.370 3.152 2.472 4.041 . 0 0 "[ . 1 . 2]" 1
219 1 17 LYS H 1 17 LYS QG . . 3.720 2.722 1.935 2.958 . 0 0 "[ . 1 . 2]" 1
220 1 17 LYS H 1 17 LYS HG3 . . 4.370 3.349 1.955 3.905 . 0 0 "[ . 1 . 2]" 1
221 1 17 LYS H 1 18 LYS H . . 3.370 2.605 2.514 2.663 . 0 0 "[ . 1 . 2]" 1
222 1 17 LYS H 1 19 TYR H . . 5.150 4.212 4.008 4.479 . 0 0 "[ . 1 . 2]" 1
223 1 17 LYS QB 1 18 LYS H . . 3.590 2.946 2.754 3.575 . 0 0 "[ . 1 . 2]" 1
224 1 17 LYS HB2 1 18 LYS H . . 4.120 3.113 2.892 3.917 . 0 0 "[ . 1 . 2]" 1
225 1 17 LYS HB3 1 18 LYS H . . 4.120 3.652 3.461 4.129 0.009 6 0 "[ . 1 . 2]" 1
226 1 18 LYS H 1 18 LYS HB2 . . 3.430 2.415 2.097 3.585 0.155 13 0 "[ . 1 . 2]" 1
227 1 18 LYS H 1 18 LYS HB3 . . 3.430 2.892 2.403 3.415 . 0 0 "[ . 1 . 2]" 1
228 1 18 LYS H 1 19 TYR H . . 3.350 2.463 2.385 2.556 . 0 0 "[ . 1 . 2]" 1
229 1 18 LYS H 1 19 TYR QD . . 4.580 3.688 3.528 4.264 . 0 0 "[ . 1 . 2]" 1
230 1 18 LYS H 1 20 TYR H . . 4.080 3.946 3.690 4.042 . 0 0 "[ . 1 . 2]" 1
231 1 18 LYS HA 1 18 LYS QG . . 3.690 2.311 2.043 3.332 . 0 0 "[ . 1 . 2]" 1
232 1 18 LYS QB 1 19 TYR H . . 3.850 2.734 2.406 3.495 . 0 0 "[ . 1 . 2]" 1
233 1 18 LYS QB 1 19 TYR QD . . 4.270 2.549 2.293 3.903 . 0 0 "[ . 1 . 2]" 1
234 1 18 LYS QB 1 19 TYR QE . . 4.700 3.053 2.869 4.343 . 0 0 "[ . 1 . 2]" 1
235 1 18 LYS QD 1 19 TYR QE . . 4.220 3.189 1.996 4.192 . 0 0 "[ . 1 . 2]" 1
236 1 18 LYS QE 1 19 TYR QE . . 4.660 3.716 2.034 4.533 . 0 0 "[ . 1 . 2]" 1
237 1 18 LYS QG 1 19 TYR H . . 5.120 4.022 2.079 4.569 . 0 0 "[ . 1 . 2]" 1
238 1 18 LYS QG 1 19 TYR QD . . 4.730 4.022 1.980 4.654 . 0 0 "[ . 1 . 2]" 1
239 1 18 LYS QG 1 19 TYR QE . . 4.730 4.052 2.941 4.682 . 0 0 "[ . 1 . 2]" 1
240 1 19 TYR H 1 19 TYR HB2 . . 3.480 2.521 2.376 2.585 . 0 0 "[ . 1 . 2]" 1
241 1 19 TYR H 1 19 TYR QD . . 4.420 2.365 2.109 2.949 . 0 0 "[ . 1 . 2]" 1
242 1 19 TYR H 1 23 ILE MD . . 5.040 3.797 3.593 3.984 . 0 0 "[ . 1 . 2]" 1
243 1 19 TYR HA 1 19 TYR QD . . 4.080 3.083 2.813 3.130 . 0 0 "[ . 1 . 2]" 1
244 1 19 TYR HA 1 19 TYR QE . . 5.500 4.712 4.517 4.757 . 0 0 "[ . 1 . 2]" 1
245 1 19 TYR HA 1 21 LYS H . . 5.250 3.332 3.008 4.003 . 0 0 "[ . 1 . 2]" 1
246 1 19 TYR HA 1 22 GLN H . . 4.980 3.711 3.482 4.301 . 0 0 "[ . 1 . 2]" 1
247 1 19 TYR HA 1 22 GLN QB . . 5.180 3.694 3.358 3.935 . 0 0 "[ . 1 . 2]" 1
248 1 19 TYR HB2 1 19 TYR QD . . 3.330 2.469 2.354 2.492 . 0 0 "[ . 1 . 2]" 1
249 1 19 TYR HB2 1 20 TYR H . . 4.880 4.027 3.968 4.068 . 0 0 "[ . 1 . 2]" 1
250 1 19 TYR HB2 1 23 ILE MD . . 3.870 2.185 1.957 2.469 . 0 0 "[ . 1 . 2]" 1
251 1 19 TYR HB2 1 23 ILE QG . . 4.720 3.616 3.441 4.002 . 0 0 "[ . 1 . 2]" 1
252 1 19 TYR HB2 1 39 TRP HZ3 . . 4.800 3.529 3.278 3.798 . 0 0 "[ . 1 . 2]" 1
253 1 19 TYR HB2 1 40 ILE MD . . 4.380 3.486 3.143 3.917 . 0 0 "[ . 1 . 2]" 1
254 1 19 TYR HB3 1 22 GLN QB . . 4.210 3.020 2.754 3.400 . 0 0 "[ . 1 . 2]" 1
255 1 19 TYR HB3 1 23 ILE H . . 4.840 3.658 3.445 3.859 . 0 0 "[ . 1 . 2]" 1
256 1 19 TYR HB3 1 23 ILE MD . . 4.430 2.675 2.085 3.099 . 0 0 "[ . 1 . 2]" 1
257 1 19 TYR HB3 1 39 TRP HZ3 . . 4.350 2.112 1.987 2.403 . 0 0 "[ . 1 . 2]" 1
258 1 19 TYR HB3 1 40 ILE HG12 . . 4.810 3.262 2.899 3.593 . 0 0 "[ . 1 . 2]" 1
259 1 19 TYR QD 1 23 ILE MD . . 4.860 3.920 3.709 4.200 . 0 0 "[ . 1 . 2]" 1
260 1 19 TYR QD 1 40 ILE HG12 . . 4.590 3.909 3.670 4.089 . 0 0 "[ . 1 . 2]" 1
261 1 19 TYR QD 1 40 ILE MG . . 4.560 3.421 3.118 3.687 . 0 0 "[ . 1 . 2]" 1
262 1 19 TYR QD 1 44 ILE MG . . 5.500 4.026 3.604 4.239 . 0 0 "[ . 1 . 2]" 1
263 1 19 TYR QE 1 40 ILE MG . . 4.680 3.694 3.388 3.907 . 0 0 "[ . 1 . 2]" 1
264 1 19 TYR QE 1 44 ILE HA . . 5.240 4.561 3.952 4.874 . 0 0 "[ . 1 . 2]" 1
265 1 19 TYR QE 1 44 ILE MG . . 3.550 2.751 2.412 3.048 . 0 0 "[ . 1 . 2]" 1
266 1 20 TYR H 1 20 TYR HB2 . . 3.250 2.373 2.104 2.708 . 0 0 "[ . 1 . 2]" 1
267 1 20 TYR H 1 20 TYR QB . . 2.730 2.182 2.072 2.298 . 0 0 "[ . 1 . 2]" 1
268 1 20 TYR H 1 20 TYR HB3 . . 3.250 2.798 2.372 3.110 . 0 0 "[ . 1 . 2]" 1
269 1 20 TYR H 1 20 TYR HD1 . . 4.800 4.674 4.573 4.799 . 0 0 "[ . 1 . 2]" 1
270 1 20 TYR H 1 21 LYS H . . 3.500 2.527 2.456 2.716 . 0 0 "[ . 1 . 2]" 1
271 1 20 TYR H 1 23 ILE MD . . 4.390 3.960 3.823 4.095 . 0 0 "[ . 1 . 2]" 1
272 1 20 TYR HA 1 20 TYR HD1 . . 3.280 2.184 1.931 2.652 . 0 0 "[ . 1 . 2]" 1
273 1 20 TYR HA 1 23 ILE H . . 4.260 3.653 3.461 3.794 . 0 0 "[ . 1 . 2]" 1
274 1 20 TYR HA 1 23 ILE MD . . 3.490 2.650 2.246 2.882 . 0 0 "[ . 1 . 2]" 1
275 1 20 TYR HA 1 23 ILE MG . . 4.800 4.326 4.024 4.415 . 0 0 "[ . 1 . 2]" 1
276 1 20 TYR HA 1 24 MET H . . 4.280 3.345 3.055 3.604 . 0 0 "[ . 1 . 2]" 1
277 1 20 TYR QB 1 20 TYR HD1 . . 3.230 2.901 2.815 2.954 . 0 0 "[ . 1 . 2]" 1
278 1 20 TYR QB 1 21 LYS H . . 3.370 3.017 2.381 3.386 0.016 17 0 "[ . 1 . 2]" 1
279 1 20 TYR HB2 1 20 TYR HD1 . . 3.710 3.430 3.001 3.731 0.021 16 0 "[ . 1 . 2]" 1
280 1 20 TYR HB3 1 20 TYR HD1 . . 3.710 3.303 2.912 3.712 0.002 8 0 "[ . 1 . 2]" 1
281 1 20 TYR HD1 1 21 LYS H . . 4.710 4.723 4.161 4.812 0.102 15 0 "[ . 1 . 2]" 1
282 1 20 TYR HD1 1 21 LYS HA . . 5.080 4.821 3.998 5.143 0.063 17 0 "[ . 1 . 2]" 1
283 1 20 TYR HD1 1 23 ILE HB . . 4.680 3.538 3.083 3.842 . 0 0 "[ . 1 . 2]" 1
284 1 20 TYR HD1 1 23 ILE MD . . 4.620 4.060 3.441 4.404 . 0 0 "[ . 1 . 2]" 1
285 1 20 TYR HD1 1 23 ILE MG . . 4.950 4.292 3.766 4.610 . 0 0 "[ . 1 . 2]" 1
286 1 20 TYR HD1 1 24 MET QB . . 4.440 2.347 1.899 2.981 . 0 0 "[ . 1 . 2]" 1
287 1 20 TYR HE1 1 23 ILE HB . . 5.030 4.824 4.578 5.015 . 0 0 "[ . 1 . 2]" 1
288 1 20 TYR HE1 1 23 ILE MG . . 4.940 4.558 4.389 4.672 . 0 0 "[ . 1 . 2]" 1
289 1 20 TYR HE1 1 24 MET QB . . 4.010 2.109 1.974 3.216 . 0 0 "[ . 1 . 2]" 1
290 1 21 LYS H 1 21 LYS HB2 . . 3.790 2.624 2.197 3.643 . 0 0 "[ . 1 . 2]" 1
291 1 21 LYS H 1 21 LYS QB . . 3.330 2.424 2.141 2.843 . 0 0 "[ . 1 . 2]" 1
292 1 21 LYS H 1 21 LYS HB3 . . 3.790 3.310 2.611 3.683 . 0 0 "[ . 1 . 2]" 1
293 1 21 LYS H 1 21 LYS HG2 . . 4.880 3.310 1.947 4.659 . 0 0 "[ . 1 . 2]" 1
294 1 21 LYS H 1 21 LYS QG . . 4.050 2.681 1.914 4.055 0.005 14 0 "[ . 1 . 2]" 1
295 1 21 LYS H 1 21 LYS HG3 . . 4.880 3.264 2.310 4.465 . 0 0 "[ . 1 . 2]" 1
296 1 21 LYS H 1 22 GLN H . . 3.430 2.523 2.176 2.932 . 0 0 "[ . 1 . 2]" 1
297 1 21 LYS QB 1 22 GLN H . . 3.910 3.243 2.219 3.823 . 0 0 "[ . 1 . 2]" 1
298 1 21 LYS QB 1 22 GLN QG . . 3.650 3.341 2.873 3.678 0.028 19 0 "[ . 1 . 2]" 1
299 1 22 GLN H 1 22 GLN QG . . 4.400 2.932 2.097 3.684 . 0 0 "[ . 1 . 2]" 1
300 1 22 GLN H 1 23 ILE H . . 3.330 2.342 2.056 2.924 . 0 0 "[ . 1 . 2]" 1
301 1 22 GLN HA 1 24 MET H . . 5.440 5.107 4.138 5.286 . 0 0 "[ . 1 . 2]" 1
302 1 22 GLN HA 1 25 GLN H . . 4.190 3.602 3.434 3.687 . 0 0 "[ . 1 . 2]" 1
303 1 22 GLN HA 1 25 GLN QB . . 4.210 2.285 2.143 3.213 . 0 0 "[ . 1 . 2]" 1
304 1 22 GLN HA 1 26 PHE H . . 5.120 4.407 4.079 4.640 . 0 0 "[ . 1 . 2]" 1
305 1 22 GLN HA 1 39 TRP HZ2 . . 5.500 5.489 5.355 5.523 0.023 19 0 "[ . 1 . 2]" 1
306 1 22 GLN QB 1 23 ILE H . . 3.240 2.293 2.128 2.452 . 0 0 "[ . 1 . 2]" 1
307 1 22 GLN QB 1 26 PHE HE2 . . 3.830 2.329 2.081 2.658 . 0 0 "[ . 1 . 2]" 1
308 1 22 GLN QB 1 26 PHE HZ . . 4.680 3.556 3.267 3.814 . 0 0 "[ . 1 . 2]" 1
309 1 22 GLN QB 1 39 TRP HH2 . . 4.040 2.520 2.263 2.763 . 0 0 "[ . 1 . 2]" 1
310 1 22 GLN QB 1 39 TRP HZ2 . . 5.060 3.268 3.134 3.402 . 0 0 "[ . 1 . 2]" 1
311 1 22 GLN HB2 1 26 PHE HE2 . . 4.470 3.778 3.447 4.149 . 0 0 "[ . 1 . 2]" 1
312 1 22 GLN HB2 1 39 TRP HH2 . . 4.720 2.777 2.384 3.071 . 0 0 "[ . 1 . 2]" 1
313 1 22 GLN HB3 1 26 PHE HE2 . . 4.470 2.352 2.098 2.711 . 0 0 "[ . 1 . 2]" 1
314 1 22 GLN HB3 1 39 TRP HH2 . . 4.720 2.926 2.609 3.163 . 0 0 "[ . 1 . 2]" 1
315 1 22 GLN QG 1 39 TRP HH2 . . 4.030 2.072 1.975 2.550 . 0 0 "[ . 1 . 2]" 1
316 1 22 GLN QG 1 39 TRP HZ2 . . 5.340 3.280 2.452 4.329 . 0 0 "[ . 1 . 2]" 1
317 1 23 ILE H 1 23 ILE HB . . 3.250 2.591 2.557 2.608 . 0 0 "[ . 1 . 2]" 1
318 1 23 ILE H 1 23 ILE MD . . 4.480 3.037 2.803 3.221 . 0 0 "[ . 1 . 2]" 1
319 1 23 ILE H 1 23 ILE QG . . 3.770 2.044 1.974 2.106 . 0 0 "[ . 1 . 2]" 1
320 1 23 ILE H 1 23 ILE MG . . 4.430 3.765 3.763 3.767 . 0 0 "[ . 1 . 2]" 1
321 1 23 ILE H 1 24 MET H . . 3.380 3.078 2.804 3.146 . 0 0 "[ . 1 . 2]" 1
322 1 23 ILE H 1 25 GLN H . . 5.220 3.860 3.761 4.460 . 0 0 "[ . 1 . 2]" 1
323 1 23 ILE H 1 40 ILE MD . . 5.500 5.017 4.842 5.105 . 0 0 "[ . 1 . 2]" 1
324 1 23 ILE HA 1 23 ILE QG . . 3.640 2.435 2.411 2.455 . 0 0 "[ . 1 . 2]" 1
325 1 23 ILE HA 1 23 ILE MG . . 3.390 2.351 2.336 2.364 . 0 0 "[ . 1 . 2]" 1
326 1 23 ILE HA 1 26 PHE H . . 4.220 3.533 3.429 3.819 . 0 0 "[ . 1 . 2]" 1
327 1 23 ILE HA 1 26 PHE QB . . 4.720 2.960 2.786 3.098 . 0 0 "[ . 1 . 2]" 1
328 1 23 ILE HA 1 26 PHE HD2 . . 3.260 2.451 2.326 2.577 . 0 0 "[ . 1 . 2]" 1
329 1 23 ILE HA 1 27 ILE H . . 4.900 4.206 4.066 4.305 . 0 0 "[ . 1 . 2]" 1
330 1 23 ILE HA 1 36 ILE MG . . 4.540 2.746 2.468 2.877 . 0 0 "[ . 1 . 2]" 1
331 1 23 ILE HB 1 23 ILE MD . . 3.540 2.158 2.047 2.265 . 0 0 "[ . 1 . 2]" 1
332 1 23 ILE HB 1 24 MET H . . 3.520 2.099 2.000 2.803 . 0 0 "[ . 1 . 2]" 1
333 1 23 ILE MD 1 39 TRP HZ3 . . 4.760 3.719 3.445 4.057 . 0 0 "[ . 1 . 2]" 1
334 1 23 ILE MD 1 40 ILE MD . . 3.270 1.976 1.863 2.166 . 0 0 "[ . 1 . 2]" 1
335 1 23 ILE QG 1 23 ILE MG . . 2.990 2.021 1.940 2.101 . 0 0 "[ . 1 . 2]" 1
336 1 23 ILE QG 1 26 PHE HD2 . . 4.630 3.904 3.713 4.084 . 0 0 "[ . 1 . 2]" 1
337 1 23 ILE QG 1 36 ILE MG . . 4.790 3.055 2.796 3.211 . 0 0 "[ . 1 . 2]" 1
338 1 23 ILE MG 1 24 MET H . . 4.110 2.982 2.869 3.581 . 0 0 "[ . 1 . 2]" 1
339 1 23 ILE MG 1 24 MET QB . . 4.550 3.815 3.679 4.184 . 0 0 "[ . 1 . 2]" 1
340 1 23 ILE MG 1 26 PHE H . . 5.040 4.317 4.191 4.721 . 0 0 "[ . 1 . 2]" 1
341 1 23 ILE MG 1 26 PHE HD2 . . 4.720 4.220 4.048 4.356 . 0 0 "[ . 1 . 2]" 1
342 1 23 ILE MG 1 27 ILE H . . 4.690 3.860 3.617 3.985 . 0 0 "[ . 1 . 2]" 1
343 1 23 ILE MG 1 27 ILE MG . . 3.390 2.532 2.248 2.690 . 0 0 "[ . 1 . 2]" 1
344 1 23 ILE MG 1 36 ILE MG . . 3.450 1.949 1.860 2.035 . 0 0 "[ . 1 . 2]" 1
345 1 23 ILE MG 1 40 ILE MD . . 3.670 3.153 2.928 3.381 . 0 0 "[ . 1 . 2]" 1
346 1 24 MET H 1 24 MET HB2 . . 3.820 2.518 2.068 3.568 . 0 0 "[ . 1 . 2]" 1
347 1 24 MET H 1 24 MET QB . . 2.970 2.202 2.043 2.327 . 0 0 "[ . 1 . 2]" 1
348 1 24 MET H 1 24 MET HB3 . . 3.820 2.699 2.342 3.191 . 0 0 "[ . 1 . 2]" 1
349 1 24 MET H 1 25 GLN H . . 3.390 2.684 2.524 2.711 . 0 0 "[ . 1 . 2]" 1
350 1 24 MET H 1 36 ILE MG . . 5.500 5.095 5.056 5.155 . 0 0 "[ . 1 . 2]" 1
351 1 24 MET QB 1 25 GLN H . . 4.180 2.994 2.375 3.616 . 0 0 "[ . 1 . 2]" 1
352 1 25 GLN H 1 25 GLN HB2 . . 3.620 2.620 2.128 3.505 . 0 0 "[ . 1 . 2]" 1
353 1 25 GLN H 1 25 GLN HB3 . . 3.620 2.627 2.204 3.495 . 0 0 "[ . 1 . 2]" 1
354 1 25 GLN H 1 26 PHE H . . 3.360 2.454 2.360 2.655 . 0 0 "[ . 1 . 2]" 1
355 1 25 GLN H 1 27 ILE H . . 4.990 4.303 4.112 4.710 . 0 0 "[ . 1 . 2]" 1
356 1 25 GLN HA 1 27 ILE H . . 5.500 4.890 4.673 5.054 . 0 0 "[ . 1 . 2]" 1
357 1 25 GLN HA 1 28 GLY H . . 4.050 3.944 3.861 4.052 0.002 17 0 "[ . 1 . 2]" 1
358 1 25 GLN QB 1 26 PHE H . . 3.550 3.048 2.936 3.603 0.053 19 0 "[ . 1 . 2]" 1
359 1 25 GLN HB2 1 26 PHE H . . 4.300 3.982 3.163 4.287 . 0 0 "[ . 1 . 2]" 1
360 1 25 GLN HB3 1 26 PHE H . . 4.300 3.249 3.028 3.874 . 0 0 "[ . 1 . 2]" 1
361 1 26 PHE H 1 26 PHE HB2 . . 4.110 2.354 2.304 2.404 . 0 0 "[ . 1 . 2]" 1
362 1 26 PHE H 1 26 PHE QB . . 3.400 2.325 2.278 2.372 . 0 0 "[ . 1 . 2]" 1
363 1 26 PHE H 1 26 PHE HB3 . . 4.110 3.598 3.573 3.628 . 0 0 "[ . 1 . 2]" 1
364 1 26 PHE H 1 26 PHE HD2 . . 3.810 3.705 3.669 3.762 . 0 0 "[ . 1 . 2]" 1
365 1 26 PHE H 1 26 PHE HE2 . . 5.500 5.470 5.399 5.518 0.018 5 0 "[ . 1 . 2]" 1
366 1 26 PHE H 1 27 ILE H . . 3.410 2.417 2.344 2.588 . 0 0 "[ . 1 . 2]" 1
367 1 26 PHE HA 1 29 GLU H . . 4.430 3.794 3.710 3.832 . 0 0 "[ . 1 . 2]" 1
368 1 26 PHE HA 1 29 GLU QB . . 4.190 3.644 2.946 4.195 0.005 3 0 "[ . 1 . 2]" 1
369 1 26 PHE HA 1 31 TRP HE1 . . 4.970 3.840 3.469 4.166 . 0 0 "[ . 1 . 2]" 1
370 1 26 PHE QB 1 27 ILE H . . 3.480 2.421 2.283 2.570 . 0 0 "[ . 1 . 2]" 1
371 1 26 PHE QB 1 31 TRP H . . 5.340 4.293 4.188 4.389 . 0 0 "[ . 1 . 2]" 1
372 1 26 PHE QB 1 31 TRP HB2 . . 4.080 3.107 3.019 3.175 . 0 0 "[ . 1 . 2]" 1
373 1 26 PHE QB 1 31 TRP HB3 . . 4.840 3.819 3.736 3.872 . 0 0 "[ . 1 . 2]" 1
374 1 26 PHE QB 1 31 TRP HE3 . . 4.280 3.731 3.627 3.799 . 0 0 "[ . 1 . 2]" 1
375 1 26 PHE QB 1 36 ILE MG . . 5.340 2.988 2.880 3.067 . 0 0 "[ . 1 . 2]" 1
376 1 26 PHE HB2 1 26 PHE HD2 . . 3.440 2.315 2.308 2.320 . 0 0 "[ . 1 . 2]" 1
377 1 26 PHE HB2 1 27 ILE H . . 4.240 2.485 2.350 2.657 . 0 0 "[ . 1 . 2]" 1
378 1 26 PHE HB2 1 27 ILE MG . . 4.130 3.286 3.208 3.388 . 0 0 "[ . 1 . 2]" 1
379 1 26 PHE HB2 1 31 TRP HE3 . . 4.900 4.528 4.319 4.786 . 0 0 "[ . 1 . 2]" 1
380 1 26 PHE HB2 1 36 ILE MG . . 5.320 3.140 3.044 3.215 . 0 0 "[ . 1 . 2]" 1
381 1 26 PHE HB3 1 26 PHE HD2 . . 3.440 3.249 3.235 3.269 . 0 0 "[ . 1 . 2]" 1
382 1 26 PHE HB3 1 27 ILE H . . 4.240 3.347 3.102 3.424 . 0 0 "[ . 1 . 2]" 1
383 1 26 PHE HB3 1 27 ILE MG . . 4.130 3.970 3.900 3.994 . 0 0 "[ . 1 . 2]" 1
384 1 26 PHE HB3 1 31 TRP HE3 . . 4.900 3.975 3.885 4.022 . 0 0 "[ . 1 . 2]" 1
385 1 26 PHE HB3 1 36 ILE MG . . 5.320 3.748 3.496 3.885 . 0 0 "[ . 1 . 2]" 1
386 1 26 PHE HD2 1 27 ILE H . . 5.060 4.660 4.575 4.840 . 0 0 "[ . 1 . 2]" 1
387 1 26 PHE HD2 1 31 TRP HE1 . . 5.500 5.534 5.517 5.564 0.064 16 0 "[ . 1 . 2]" 1
388 1 26 PHE HD2 1 31 TRP HE3 . . 4.900 4.647 4.380 4.914 0.014 19 0 "[ . 1 . 2]" 1
389 1 26 PHE HD2 1 31 TRP HZ2 . . 5.100 4.550 4.428 4.656 . 0 0 "[ . 1 . 2]" 1
390 1 26 PHE HD2 1 36 ILE MG . . 3.480 3.050 3.001 3.107 . 0 0 "[ . 1 . 2]" 1
391 1 26 PHE HD2 1 39 TRP HE1 . . 5.500 5.476 5.371 5.511 0.011 4 0 "[ . 1 . 2]" 1
392 1 26 PHE HE2 1 31 TRP HH2 . . 4.400 3.767 3.329 3.971 . 0 0 "[ . 1 . 2]" 1
393 1 26 PHE HE2 1 31 TRP HZ2 . . 4.600 4.403 4.141 4.591 . 0 0 "[ . 1 . 2]" 1
394 1 26 PHE HE2 1 36 ILE MG . . 5.110 4.814 4.778 4.832 . 0 0 "[ . 1 . 2]" 1
395 1 26 PHE HE2 1 39 TRP HD1 . . 4.720 4.530 4.302 4.727 0.007 6 0 "[ . 1 . 2]" 1
396 1 26 PHE HE2 1 39 TRP HE1 . . 4.460 3.429 3.305 3.543 . 0 0 "[ . 1 . 2]" 1
397 1 26 PHE HE2 1 39 TRP HE3 . . 4.730 4.518 4.270 4.736 0.006 3 0 "[ . 1 . 2]" 1
398 1 26 PHE HE2 1 39 TRP HZ2 . . 4.860 3.156 2.854 3.329 . 0 0 "[ . 1 . 2]" 1
399 1 26 PHE HZ 1 39 TRP HE1 . . 3.910 3.392 3.116 3.585 . 0 0 "[ . 1 . 2]" 1
400 1 26 PHE HZ 1 39 TRP HZ2 . . 3.960 3.361 2.988 3.702 . 0 0 "[ . 1 . 2]" 1
401 1 27 ILE H 1 27 ILE HB . . 3.750 3.609 3.606 3.616 . 0 0 "[ . 1 . 2]" 1
402 1 27 ILE H 1 27 ILE MG . . 3.650 2.084 2.045 2.164 . 0 0 "[ . 1 . 2]" 1
403 1 27 ILE H 1 28 GLY H . . 3.420 2.761 2.703 2.780 . 0 0 "[ . 1 . 2]" 1
404 1 27 ILE H 1 28 GLY QA . . 5.340 4.610 4.581 4.622 . 0 0 "[ . 1 . 2]" 1
405 1 27 ILE H 1 29 GLU H . . 4.920 4.296 4.198 4.348 . 0 0 "[ . 1 . 2]" 1
406 1 27 ILE H 1 36 ILE MG . . 4.490 3.928 3.794 3.991 . 0 0 "[ . 1 . 2]" 1
407 1 27 ILE HA 1 27 ILE MG . . 3.190 2.375 2.333 2.391 . 0 0 "[ . 1 . 2]" 1
408 1 27 ILE HA 1 29 GLU H . . 4.880 3.593 3.485 3.652 . 0 0 "[ . 1 . 2]" 1
409 1 27 ILE HA 1 30 GLY H . . 4.550 3.836 3.651 4.031 . 0 0 "[ . 1 . 2]" 1
410 1 27 ILE HA 1 31 TRP H . . 4.330 2.798 2.586 3.168 . 0 0 "[ . 1 . 2]" 1
411 1 27 ILE HB 1 28 GLY H . . 4.090 3.977 3.839 4.071 . 0 0 "[ . 1 . 2]" 1
412 1 27 ILE MG 1 28 GLY H . . 4.490 3.920 3.888 4.029 . 0 0 "[ . 1 . 2]" 1
413 1 27 ILE MG 1 31 TRP H . . 5.190 4.413 4.158 4.748 . 0 0 "[ . 1 . 2]" 1
414 1 27 ILE MG 1 31 TRP HB2 . . 4.080 3.281 3.051 3.549 . 0 0 "[ . 1 . 2]" 1
415 1 27 ILE MG 1 31 TRP HB3 . . 4.720 4.178 3.811 4.476 . 0 0 "[ . 1 . 2]" 1
416 1 27 ILE MG 1 36 ILE MG . . 3.590 2.636 2.477 2.740 . 0 0 "[ . 1 . 2]" 1
417 1 28 GLY H 1 29 GLU H . . 3.510 2.712 2.604 2.755 . 0 0 "[ . 1 . 2]" 1
418 1 29 GLU H 1 29 GLU QB . . 3.410 2.366 2.267 2.644 . 0 0 "[ . 1 . 2]" 1
419 1 29 GLU H 1 29 GLU HG2 . . 4.830 4.127 2.077 4.679 . 0 0 "[ . 1 . 2]" 1
420 1 29 GLU H 1 29 GLU QG . . 4.040 3.587 2.065 4.017 . 0 0 "[ . 1 . 2]" 1
421 1 29 GLU H 1 29 GLU HG3 . . 4.830 4.162 3.596 4.396 . 0 0 "[ . 1 . 2]" 1
422 1 29 GLU H 1 30 GLY H . . 3.390 2.703 2.408 2.788 . 0 0 "[ . 1 . 2]" 1
423 1 29 GLU H 1 31 TRP H . . 4.600 3.905 3.703 4.046 . 0 0 "[ . 1 . 2]" 1
424 1 29 GLU HA 1 29 GLU HG2 . . 4.110 3.697 3.212 3.836 . 0 0 "[ . 1 . 2]" 1
425 1 29 GLU HA 1 29 GLU HG3 . . 4.110 3.276 2.621 3.880 . 0 0 "[ . 1 . 2]" 1
426 1 29 GLU QB 1 31 TRP H . . 4.640 3.733 3.416 3.902 . 0 0 "[ . 1 . 2]" 1
427 1 29 GLU QB 1 31 TRP HD1 . . 3.620 2.891 2.647 3.140 . 0 0 "[ . 1 . 2]" 1
428 1 29 GLU QB 1 31 TRP HE1 . . 4.740 4.101 3.597 4.436 . 0 0 "[ . 1 . 2]" 1
429 1 29 GLU QG 1 31 TRP HD1 . . 3.880 3.553 3.067 3.876 . 0 0 "[ . 1 . 2]" 1
430 1 29 GLU QG 1 31 TRP HE1 . . 4.720 4.294 3.715 4.642 . 0 0 "[ . 1 . 2]" 1
431 1 29 GLU HG2 1 31 TRP H . . 5.500 5.323 4.724 5.507 0.007 19 0 "[ . 1 . 2]" 1
432 1 29 GLU HG2 1 31 TRP HD1 . . 4.480 4.016 3.121 4.487 0.007 3 0 "[ . 1 . 2]" 1
433 1 29 GLU HG2 1 31 TRP HE1 . . 5.500 4.689 3.777 5.265 . 0 0 "[ . 1 . 2]" 1
434 1 29 GLU HG3 1 31 TRP H . . 5.500 4.842 4.332 5.547 0.047 13 0 "[ . 1 . 2]" 1
435 1 29 GLU HG3 1 31 TRP HD1 . . 4.480 4.078 3.872 4.513 0.033 10 0 "[ . 1 . 2]" 1
436 1 29 GLU HG3 1 31 TRP HE1 . . 5.500 5.263 4.007 5.515 0.015 5 0 "[ . 1 . 2]" 1
437 1 30 GLY H 1 31 TRP H . . 3.290 2.087 1.870 2.205 . 0 0 "[ . 1 . 2]" 1
438 1 30 GLY H 1 31 TRP HA . . 5.120 4.069 4.028 4.188 . 0 0 "[ . 1 . 2]" 1
439 1 30 GLY H 1 31 TRP HD1 . . 4.770 2.739 2.372 3.025 . 0 0 "[ . 1 . 2]" 1
440 1 31 TRP H 1 31 TRP HB2 . . 3.530 2.186 2.154 2.251 . 0 0 "[ . 1 . 2]" 1
441 1 31 TRP H 1 31 TRP HB3 . . 4.100 3.492 3.467 3.538 . 0 0 "[ . 1 . 2]" 1
442 1 31 TRP H 1 31 TRP HD1 . . 2.990 2.761 2.553 2.922 . 0 0 "[ . 1 . 2]" 1
443 1 31 TRP H 1 31 TRP HE1 . . 5.500 5.272 5.076 5.386 . 0 0 "[ . 1 . 2]" 1
444 1 31 TRP HA 1 31 TRP HD1 . . 3.220 2.825 2.620 2.999 . 0 0 "[ . 1 . 2]" 1
445 1 31 TRP HA 1 31 TRP HE1 . . 5.500 4.705 4.614 4.808 . 0 0 "[ . 1 . 2]" 1
446 1 31 TRP HA 1 32 ALA H . . 2.960 2.586 2.380 2.619 . 0 0 "[ . 1 . 2]" 1
447 1 31 TRP HB2 1 32 ALA H . . 4.710 3.592 3.470 3.940 . 0 0 "[ . 1 . 2]" 1
448 1 31 TRP HB2 1 36 ILE H . . 5.500 5.331 5.092 5.493 . 0 0 "[ . 1 . 2]" 1
449 1 31 TRP HB3 1 31 TRP HE3 . . 3.630 2.431 2.413 2.467 . 0 0 "[ . 1 . 2]" 1
450 1 31 TRP HB3 1 32 ALA H . . 4.030 2.102 2.001 2.580 . 0 0 "[ . 1 . 2]" 1
451 1 31 TRP HB3 1 35 LYS HB2 . . 3.950 3.017 2.798 3.176 . 0 0 "[ . 1 . 2]" 1
452 1 31 TRP HB3 1 35 LYS QD . . 5.340 4.753 4.028 5.340 0.000 14 0 "[ . 1 . 2]" 1
453 1 31 TRP HB3 1 36 ILE H . . 4.890 4.014 3.783 4.195 . 0 0 "[ . 1 . 2]" 1
454 1 31 TRP HD1 1 32 ALA H . . 5.090 4.975 4.809 5.123 0.033 16 0 "[ . 1 . 2]" 1
455 1 31 TRP HE3 1 35 LYS HB2 . . 4.230 2.296 1.999 2.551 . 0 0 "[ . 1 . 2]" 1
456 1 31 TRP HE3 1 35 LYS QD . . 4.760 3.884 3.407 4.551 . 0 0 "[ . 1 . 2]" 1
457 1 31 TRP HE3 1 35 LYS QG . . 3.920 3.726 3.495 3.931 0.011 11 0 "[ . 1 . 2]" 1
458 1 31 TRP HE3 1 36 ILE H . . 4.390 2.695 2.349 2.957 . 0 0 "[ . 1 . 2]" 1
459 1 31 TRP HE3 1 36 ILE HA . . 3.600 3.378 3.148 3.605 0.005 10 0 "[ . 1 . 2]" 1
460 1 31 TRP HE3 1 36 ILE MG . . 4.960 2.537 2.136 2.917 . 0 0 "[ . 1 . 2]" 1
461 1 31 TRP HH2 1 39 TRP HB2 . . 5.060 3.392 3.116 3.900 . 0 0 "[ . 1 . 2]" 1
462 1 31 TRP HH2 1 39 TRP HD1 . . 3.550 2.296 2.120 2.451 . 0 0 "[ . 1 . 2]" 1
463 1 31 TRP HH2 1 39 TRP HE1 . . 4.790 3.341 2.885 3.557 . 0 0 "[ . 1 . 2]" 1
464 1 31 TRP HZ3 1 35 LYS QG . . 5.260 4.715 4.609 4.866 . 0 0 "[ . 1 . 2]" 1
465 1 31 TRP HZ3 1 39 TRP H . . 4.930 4.251 4.058 4.473 . 0 0 "[ . 1 . 2]" 1
466 1 31 TRP HZ3 1 39 TRP HB2 . . 3.600 2.328 2.207 2.503 . 0 0 "[ . 1 . 2]" 1
467 1 31 TRP HZ3 1 39 TRP HB3 . . 3.880 3.324 3.042 3.745 . 0 0 "[ . 1 . 2]" 1
468 1 31 TRP HZ3 1 39 TRP HD1 . . 3.820 3.453 3.018 3.799 . 0 0 "[ . 1 . 2]" 1
469 1 31 TRP HZ3 1 39 TRP HE1 . . 5.500 5.254 4.763 5.504 0.004 12 0 "[ . 1 . 2]" 1
470 1 32 ALA H 1 32 ALA MB . . 3.450 2.302 2.140 2.387 . 0 0 "[ . 1 . 2]" 1
471 1 32 ALA H 1 35 LYS H . . 4.920 4.070 3.760 4.293 . 0 0 "[ . 1 . 2]" 1
472 1 32 ALA H 1 35 LYS HB2 . . 4.230 2.575 2.386 2.834 . 0 0 "[ . 1 . 2]" 1
473 1 32 ALA H 1 35 LYS QD . . 5.200 3.941 2.943 4.312 . 0 0 "[ . 1 . 2]" 1
474 1 32 ALA H 1 35 LYS QG . . 4.950 2.277 1.935 2.505 . 0 0 "[ . 1 . 2]" 1
475 1 32 ALA HA 1 33 ILE H . . 2.840 2.711 2.639 2.727 . 0 0 "[ . 1 . 2]" 1
476 1 32 ALA HA 1 35 LYS QG . . 4.140 4.095 3.863 4.163 0.023 17 0 "[ . 1 . 2]" 1
477 1 32 ALA MB 1 33 ILE H . . 3.570 2.009 1.920 2.116 . 0 0 "[ . 1 . 2]" 1
478 1 32 ALA MB 1 34 ASN H . . 4.280 2.362 1.990 2.508 . 0 0 "[ . 1 . 2]" 1
479 1 32 ALA MB 1 35 LYS H . . 3.680 2.674 2.143 3.421 . 0 0 "[ . 1 . 2]" 1
480 1 32 ALA MB 1 35 LYS HB2 . . 4.880 2.822 2.381 3.409 . 0 0 "[ . 1 . 2]" 1
481 1 32 ALA MB 1 35 LYS QG . . 4.350 1.859 1.762 1.910 . 0 0 "[ . 1 . 2]" 1
482 1 33 ILE H 1 33 ILE HB . . 3.110 2.780 2.653 2.847 . 0 0 "[ . 1 . 2]" 1
483 1 33 ILE H 1 33 ILE QG . . 4.390 4.070 4.010 4.143 . 0 0 "[ . 1 . 2]" 1
484 1 33 ILE H 1 33 ILE MG . . 3.820 2.010 1.934 2.112 . 0 0 "[ . 1 . 2]" 1
485 1 33 ILE H 1 34 ASN H . . 3.500 2.159 2.085 2.307 . 0 0 "[ . 1 . 2]" 1
486 1 33 ILE H 1 35 LYS H . . 5.180 3.777 3.556 4.098 . 0 0 "[ . 1 . 2]" 1
487 1 33 ILE HA 1 36 ILE H . . 4.860 4.737 4.377 4.879 0.019 2 0 "[ . 1 . 2]" 1
488 1 33 ILE HA 1 36 ILE MG . . 5.500 4.954 4.640 5.112 . 0 0 "[ . 1 . 2]" 1
489 1 33 ILE HB 1 34 ASN H . . 4.290 4.155 4.076 4.298 0.008 17 0 "[ . 1 . 2]" 1
490 1 33 ILE MG 1 34 ASN H . . 4.490 2.465 2.160 2.897 . 0 0 "[ . 1 . 2]" 1
491 1 33 ILE MG 1 34 ASN HA . . 4.210 3.677 3.547 3.786 . 0 0 "[ . 1 . 2]" 1
492 1 34 ASN H 1 34 ASN HB2 . . 3.870 2.902 2.399 3.796 . 0 0 "[ . 1 . 2]" 1
493 1 34 ASN H 1 34 ASN QB . . 3.280 2.603 2.320 3.000 . 0 0 "[ . 1 . 2]" 1
494 1 34 ASN H 1 34 ASN HB3 . . 3.870 3.392 2.422 3.758 . 0 0 "[ . 1 . 2]" 1
495 1 34 ASN H 1 35 LYS H . . 3.470 2.253 1.905 2.618 . 0 0 "[ . 1 . 2]" 1
496 1 34 ASN H 1 35 LYS QG . . 4.670 3.581 3.287 3.811 . 0 0 "[ . 1 . 2]" 1
497 1 34 ASN H 1 36 ILE H . . 5.400 4.629 4.244 4.970 . 0 0 "[ . 1 . 2]" 1
498 1 34 ASN HA 1 36 ILE H . . 5.210 4.742 4.569 5.199 . 0 0 "[ . 1 . 2]" 1
499 1 34 ASN HA 1 37 ILE HB . . 3.910 3.120 2.665 3.367 . 0 0 "[ . 1 . 2]" 1
500 1 35 LYS H 1 35 LYS HB2 . . 3.450 2.369 2.218 2.553 . 0 0 "[ . 1 . 2]" 1
501 1 35 LYS H 1 35 LYS HG2 . . 4.840 2.925 2.136 3.332 . 0 0 "[ . 1 . 2]" 1
502 1 35 LYS H 1 35 LYS HG3 . . 4.840 3.570 2.620 3.881 . 0 0 "[ . 1 . 2]" 1
503 1 35 LYS H 1 36 ILE H . . 3.240 2.593 2.401 3.008 . 0 0 "[ . 1 . 2]" 1
504 1 35 LYS H 1 37 ILE H . . 4.480 3.667 3.189 4.005 . 0 0 "[ . 1 . 2]" 1
505 1 35 LYS H 1 38 ASP H . . 4.990 4.835 4.521 4.996 0.006 12 0 "[ . 1 . 2]" 1
506 1 35 LYS HA 1 35 LYS HG2 . . 4.080 2.506 2.297 2.849 . 0 0 "[ . 1 . 2]" 1
507 1 35 LYS HA 1 35 LYS QG . . 3.520 2.465 2.271 2.773 . 0 0 "[ . 1 . 2]" 1
508 1 35 LYS HA 1 35 LYS HG3 . . 4.080 3.676 3.544 3.800 . 0 0 "[ . 1 . 2]" 1
509 1 35 LYS HA 1 38 ASP H . . 3.960 3.649 3.392 3.967 0.007 9 0 "[ . 1 . 2]" 1
510 1 35 LYS HB2 1 35 LYS QD . . 3.720 3.190 2.865 3.360 . 0 0 "[ . 1 . 2]" 1
511 1 35 LYS HB2 1 36 ILE H . . 3.940 2.324 2.029 2.510 . 0 0 "[ . 1 . 2]" 1
512 1 36 ILE H 1 36 ILE HB . . 3.680 3.602 3.597 3.605 . 0 0 "[ . 1 . 2]" 1
513 1 36 ILE H 1 36 ILE MG . . 4.400 2.488 2.439 2.591 . 0 0 "[ . 1 . 2]" 1
514 1 36 ILE H 1 37 ILE H . . 3.260 2.803 2.787 2.828 . 0 0 "[ . 1 . 2]" 1
515 1 36 ILE HA 1 36 ILE MG . . 3.370 2.108 2.058 2.138 . 0 0 "[ . 1 . 2]" 1
516 1 36 ILE HA 1 39 TRP H . . 3.990 3.536 3.372 3.855 . 0 0 "[ . 1 . 2]" 1
517 1 36 ILE MG 1 39 TRP HE3 . . 5.500 4.911 4.572 5.097 . 0 0 "[ . 1 . 2]" 1
518 1 37 ILE H 1 37 ILE HB . . 3.350 2.529 2.482 2.555 . 0 0 "[ . 1 . 2]" 1
519 1 37 ILE H 1 37 ILE MG . . 4.790 3.763 3.757 3.765 . 0 0 "[ . 1 . 2]" 1
520 1 37 ILE H 1 38 ASP H . . 3.360 2.824 2.669 2.995 . 0 0 "[ . 1 . 2]" 1
521 1 37 ILE H 1 39 TRP H . . 4.570 3.727 3.615 3.782 . 0 0 "[ . 1 . 2]" 1
522 1 37 ILE H 1 40 ILE MD . . 5.500 4.703 4.359 4.809 . 0 0 "[ . 1 . 2]" 1
523 1 37 ILE HA 1 37 ILE MG . . 3.430 2.322 2.303 2.354 . 0 0 "[ . 1 . 2]" 1
524 1 37 ILE HA 1 40 ILE H . . 4.410 3.821 3.708 3.927 . 0 0 "[ . 1 . 2]" 1
525 1 37 ILE HA 1 40 ILE HB . . 3.990 3.659 3.478 3.867 . 0 0 "[ . 1 . 2]" 1
526 1 37 ILE HA 1 40 ILE MD . . 3.770 3.121 2.692 3.357 . 0 0 "[ . 1 . 2]" 1
527 1 37 ILE HA 1 41 LYS H . . 4.900 4.294 4.200 4.493 . 0 0 "[ . 1 . 2]" 1
528 1 37 ILE HB 1 38 ASP H . . 3.430 2.233 1.954 2.555 . 0 0 "[ . 1 . 2]" 1
529 1 37 ILE MG 1 38 ASP H . . 4.160 3.126 2.743 3.352 . 0 0 "[ . 1 . 2]" 1
530 1 37 ILE MG 1 38 ASP HA . . 4.420 3.429 3.244 3.544 . 0 0 "[ . 1 . 2]" 1
531 1 37 ILE MG 1 39 TRP H . . 5.500 4.657 4.499 4.777 . 0 0 "[ . 1 . 2]" 1
532 1 37 ILE MG 1 40 ILE H . . 5.430 4.874 4.585 5.018 . 0 0 "[ . 1 . 2]" 1
533 1 37 ILE MG 1 41 LYS H . . 4.480 4.183 4.061 4.265 . 0 0 "[ . 1 . 2]" 1
534 1 37 ILE MG 1 41 LYS QB . . 4.560 3.543 3.281 3.844 . 0 0 "[ . 1 . 2]" 1
535 1 37 ILE MG 1 41 LYS QE . . 5.340 4.148 2.783 4.606 . 0 0 "[ . 1 . 2]" 1
536 1 38 ASP H 1 38 ASP HB2 . . 3.710 2.524 2.201 3.588 . 0 0 "[ . 1 . 2]" 1
537 1 38 ASP H 1 38 ASP QB . . 3.100 2.265 2.160 2.522 . 0 0 "[ . 1 . 2]" 1
538 1 38 ASP H 1 38 ASP HB3 . . 3.710 3.041 2.285 3.596 . 0 0 "[ . 1 . 2]" 1
539 1 38 ASP H 1 39 TRP H . . 3.540 2.599 2.464 2.761 . 0 0 "[ . 1 . 2]" 1
540 1 38 ASP H 1 41 LYS H . . 5.470 4.993 4.706 5.321 . 0 0 "[ . 1 . 2]" 1
541 1 38 ASP HA 1 41 LYS H . . 4.250 3.593 3.076 4.003 . 0 0 "[ . 1 . 2]" 1
542 1 38 ASP HA 1 41 LYS QB . . 4.180 2.823 2.131 3.866 . 0 0 "[ . 1 . 2]" 1
543 1 38 ASP HA 1 42 LYS H . . 5.020 3.980 3.600 4.340 . 0 0 "[ . 1 . 2]" 1
544 1 38 ASP HB2 1 39 TRP H . . 4.130 3.595 2.993 4.122 . 0 0 "[ . 1 . 2]" 1
545 1 38 ASP HB3 1 39 TRP H . . 4.130 3.514 2.850 4.111 . 0 0 "[ . 1 . 2]" 1
546 1 39 TRP H 1 39 TRP HB2 . . 3.370 2.496 2.347 2.715 . 0 0 "[ . 1 . 2]" 1
547 1 39 TRP H 1 39 TRP HB3 . . 3.410 2.592 2.520 2.725 . 0 0 "[ . 1 . 2]" 1
548 1 39 TRP H 1 39 TRP HD1 . . 5.140 4.901 4.677 5.140 0.000 11 0 "[ . 1 . 2]" 1
549 1 39 TRP H 1 39 TRP HE3 . . 5.110 4.773 4.536 5.017 . 0 0 "[ . 1 . 2]" 1
550 1 39 TRP H 1 40 ILE H . . 3.370 2.699 2.315 2.847 . 0 0 "[ . 1 . 2]" 1
551 1 39 TRP H 1 41 LYS H . . 4.810 4.092 3.875 4.371 . 0 0 "[ . 1 . 2]" 1
552 1 39 TRP HA 1 39 TRP HD1 . . 4.290 3.178 3.079 3.313 . 0 0 "[ . 1 . 2]" 1
553 1 39 TRP HB2 1 39 TRP HD1 . . 3.240 2.672 2.631 2.703 . 0 0 "[ . 1 . 2]" 1
554 1 39 TRP HB2 1 40 ILE H . . 4.570 3.726 3.599 3.981 . 0 0 "[ . 1 . 2]" 1
555 1 39 TRP HB3 1 39 TRP HE3 . . 3.860 2.565 2.524 2.629 . 0 0 "[ . 1 . 2]" 1
556 1 39 TRP HB3 1 40 ILE H . . 3.620 2.393 2.151 2.872 . 0 0 "[ . 1 . 2]" 1
557 1 39 TRP HE1 1 43 HIS HD2 . . 5.150 4.648 4.219 5.151 0.001 18 0 "[ . 1 . 2]" 1
558 1 39 TRP HE3 1 40 ILE H . . 3.730 2.896 2.491 3.524 . 0 0 "[ . 1 . 2]" 1
559 1 39 TRP HE3 1 40 ILE HA . . 3.300 2.628 2.281 3.102 . 0 0 "[ . 1 . 2]" 1
560 1 39 TRP HE3 1 40 ILE MD . . 4.170 3.560 3.357 3.683 . 0 0 "[ . 1 . 2]" 1
561 1 39 TRP HE3 1 40 ILE HG12 . . 4.780 2.602 2.416 2.808 . 0 0 "[ . 1 . 2]" 1
562 1 39 TRP HE3 1 40 ILE HG13 . . 3.680 1.996 1.989 1.998 . 0 0 "[ . 1 . 2]" 1
563 1 39 TRP HE3 1 40 ILE MG . . 4.660 3.949 3.818 4.105 . 0 0 "[ . 1 . 2]" 1
564 1 39 TRP HE3 1 41 LYS H . . 5.500 5.131 4.906 5.430 . 0 0 "[ . 1 . 2]" 1
565 1 39 TRP HZ3 1 40 ILE HA . . 4.550 3.590 3.144 4.149 . 0 0 "[ . 1 . 2]" 1
566 1 39 TRP HZ3 1 40 ILE MD . . 5.500 4.348 4.120 4.540 . 0 0 "[ . 1 . 2]" 1
567 1 39 TRP HZ3 1 40 ILE HG13 . . 4.950 3.759 3.680 3.846 . 0 0 "[ . 1 . 2]" 1
568 1 39 TRP HZ3 1 40 ILE MG . . 5.090 4.107 3.816 4.516 . 0 0 "[ . 1 . 2]" 1
569 1 40 ILE H 1 40 ILE HB . . 3.340 2.533 2.500 2.605 . 0 0 "[ . 1 . 2]" 1
570 1 40 ILE H 1 40 ILE MD . . 4.800 3.320 3.158 3.528 . 0 0 "[ . 1 . 2]" 1
571 1 40 ILE H 1 40 ILE HG13 . . 3.940 2.149 1.955 2.446 . 0 0 "[ . 1 . 2]" 1
572 1 40 ILE H 1 41 LYS H . . 3.340 2.663 2.216 2.930 . 0 0 "[ . 1 . 2]" 1
573 1 40 ILE HA 1 40 ILE HG13 . . 3.950 2.796 2.712 2.864 . 0 0 "[ . 1 . 2]" 1
574 1 40 ILE HA 1 40 ILE MG . . 3.550 2.339 2.302 2.392 . 0 0 "[ . 1 . 2]" 1
575 1 40 ILE HA 1 43 HIS H . . 4.460 3.491 3.075 4.356 . 0 0 "[ . 1 . 2]" 1
576 1 40 ILE HA 1 43 HIS QB . . 4.380 2.553 2.057 3.457 . 0 0 "[ . 1 . 2]" 1
577 1 40 ILE HA 1 44 ILE MG . . 5.230 3.840 3.516 4.274 . 0 0 "[ . 1 . 2]" 1
578 1 40 ILE HB 1 41 LYS H . . 3.530 2.511 2.199 2.855 . 0 0 "[ . 1 . 2]" 1
579 1 40 ILE MD 1 40 ILE MG . . 2.920 2.238 2.148 2.374 . 0 0 "[ . 1 . 2]" 1
580 1 40 ILE MD 1 41 LYS H . . 4.930 4.267 4.006 4.553 . 0 0 "[ . 1 . 2]" 1
581 1 40 ILE MG 1 41 LYS H . . 4.140 3.348 3.013 3.644 . 0 0 "[ . 1 . 2]" 1
582 1 40 ILE MG 1 41 LYS HA . . 4.240 3.415 3.211 3.567 . 0 0 "[ . 1 . 2]" 1
583 1 40 ILE MG 1 43 HIS H . . 5.500 4.409 4.212 4.674 . 0 0 "[ . 1 . 2]" 1
584 1 40 ILE MG 1 44 ILE H . . 5.370 3.567 3.234 3.854 . 0 0 "[ . 1 . 2]" 1
585 1 40 ILE MG 1 44 ILE HG12 . . 5.500 3.553 2.861 5.075 . 0 0 "[ . 1 . 2]" 1
586 1 40 ILE MG 1 44 ILE QG . . 4.770 3.357 2.810 3.775 . 0 0 "[ . 1 . 2]" 1
587 1 40 ILE MG 1 44 ILE HG13 . . 5.500 4.629 3.833 5.047 . 0 0 "[ . 1 . 2]" 1
588 1 40 ILE MG 1 44 ILE MG . . 3.580 2.315 2.019 2.703 . 0 0 "[ . 1 . 2]" 1
589 1 41 LYS H 1 41 LYS HB2 . . 3.610 2.462 2.061 3.586 . 0 0 "[ . 1 . 2]" 1
590 1 41 LYS H 1 41 LYS QB . . 3.140 2.144 2.041 2.417 . 0 0 "[ . 1 . 2]" 1
591 1 41 LYS H 1 41 LYS HB3 . . 3.610 2.985 2.415 3.339 . 0 0 "[ . 1 . 2]" 1
592 1 41 LYS H 1 41 LYS QG . . 4.390 3.222 2.246 3.723 . 0 0 "[ . 1 . 2]" 1
593 1 41 LYS H 1 42 LYS H . . 3.390 2.758 2.573 3.097 . 0 0 "[ . 1 . 2]" 1
594 1 41 LYS H 1 43 HIS H . . 5.500 4.219 3.850 4.677 . 0 0 "[ . 1 . 2]" 1
595 1 41 LYS H 1 44 ILE MD . . 5.060 4.313 3.926 4.736 . 0 0 "[ . 1 . 2]" 1
596 1 41 LYS HA 1 41 LYS QG . . 3.690 2.456 2.039 3.424 . 0 0 "[ . 1 . 2]" 1
597 1 41 LYS HA 1 43 HIS H . . 4.830 4.235 3.570 4.710 . 0 0 "[ . 1 . 2]" 1
598 1 41 LYS HA 1 44 ILE H . . 4.540 3.938 3.677 4.237 . 0 0 "[ . 1 . 2]" 1
599 1 41 LYS HA 1 44 ILE MD . . 3.830 2.333 1.921 2.951 . 0 0 "[ . 1 . 2]" 1
600 1 41 LYS HA 1 44 ILE QG . . 3.910 2.357 1.959 3.748 . 0 0 "[ . 1 . 2]" 1
601 1 41 LYS QB 1 42 LYS H . . 4.210 2.885 2.180 3.541 . 0 0 "[ . 1 . 2]" 1
602 1 42 LYS H 1 42 LYS QG . . 4.460 3.381 2.478 4.064 . 0 0 "[ . 1 . 2]" 1
603 1 42 LYS H 1 43 HIS H . . 3.420 2.640 2.256 3.118 . 0 0 "[ . 1 . 2]" 1
604 1 43 HIS H 1 43 HIS QB . . 3.410 2.215 2.078 2.671 . 0 0 "[ . 1 . 2]" 1
605 1 43 HIS H 1 43 HIS HD2 . . 4.610 3.203 2.544 4.576 . 0 0 "[ . 1 . 2]" 1
606 1 43 HIS H 1 44 ILE H . . 3.270 2.706 1.907 2.996 . 0 0 "[ . 1 . 2]" 1
607 1 43 HIS H 1 44 ILE MG . . 4.620 4.181 3.579 4.370 . 0 0 "[ . 1 . 2]" 1
608 1 43 HIS HA 1 43 HIS HD2 . . 3.830 3.281 3.013 3.801 . 0 0 "[ . 1 . 2]" 1
609 1 43 HIS QB 1 43 HIS HD2 . . 3.310 2.943 2.645 3.063 . 0 0 "[ . 1 . 2]" 1
610 1 44 ILE H 1 44 ILE HB . . 4.000 3.616 3.600 3.674 . 0 0 "[ . 1 . 2]" 1
611 1 44 ILE H 1 44 ILE HG12 . . 4.230 2.372 1.950 3.755 . 0 0 "[ . 1 . 2]" 1
612 1 44 ILE H 1 44 ILE QG . . 3.470 2.305 1.929 3.354 . 0 0 "[ . 1 . 2]" 1
613 1 44 ILE H 1 44 ILE HG13 . . 4.230 3.399 3.042 3.775 . 0 0 "[ . 1 . 2]" 1
614 1 44 ILE H 1 44 ILE MG . . 3.760 2.056 1.924 2.502 . 0 0 "[ . 1 . 2]" 1
615 1 44 ILE HA 1 44 ILE MG . . 3.560 2.371 2.253 2.489 . 0 0 "[ . 1 . 2]" 1
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