NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587884 |
2mwr   |
25352 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mwr
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 734
_Distance_constraint_stats_list.Viol_count 461
_Distance_constraint_stats_list.Viol_total 305.721
_Distance_constraint_stats_list.Viol_max 0.312
_Distance_constraint_stats_list.Viol_rms 0.0126
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0010
_Distance_constraint_stats_list.Viol_average_violations_only 0.0332
_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 1 ILE 0.353 0.034 1 0 "[ . 1 . 2]"
1 2 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 TRP 0.577 0.027 10 0 "[ . 1 . 2]"
1 4 ILE 0.224 0.027 10 0 "[ . 1 . 2]"
1 5 ALA 0.080 0.019 2 0 "[ . 1 . 2]"
1 6 ASP 0.022 0.011 8 0 "[ . 1 . 2]"
1 7 GLN 0.279 0.015 13 0 "[ . 1 . 2]"
1 8 PHE 0.381 0.021 9 0 "[ . 1 . 2]"
1 9 GLY 0.022 0.011 8 0 "[ . 1 . 2]"
1 10 ILE 0.260 0.110 15 0 "[ . 1 . 2]"
1 11 HIS 0.221 0.110 15 0 "[ . 1 . 2]"
1 12 LEU 2.015 0.189 8 0 "[ . 1 . 2]"
1 13 ALA 1.250 0.148 19 0 "[ . 1 . 2]"
1 14 THR 0.512 0.189 8 0 "[ . 1 . 2]"
1 15 GLY 0.020 0.010 14 0 "[ . 1 . 2]"
1 16 THR 0.077 0.028 11 0 "[ . 1 . 2]"
1 17 ALA 0.178 0.044 20 0 "[ . 1 . 2]"
1 18 ARG 0.444 0.086 17 0 "[ . 1 . 2]"
1 19 LYS 0.553 0.218 9 0 "[ . 1 . 2]"
1 20 LEU 1.417 0.144 18 0 "[ . 1 . 2]"
1 21 LEU 1.223 0.144 18 0 "[ . 1 . 2]"
1 22 ASP 0.001 0.001 2 0 "[ . 1 . 2]"
1 23 ALA 0.334 0.036 8 0 "[ . 1 . 2]"
1 24 VAL 0.402 0.030 19 0 "[ . 1 . 2]"
1 25 ALA 0.060 0.030 19 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ALA 0.525 0.146 20 0 "[ . 1 . 2]"
1 29 SER 0.525 0.146 20 0 "[ . 1 . 2]"
1 30 LEU 5.648 0.312 5 0 "[ . 1 . 2]"
1 31 GLY 0.311 0.135 15 0 "[ . 1 . 2]"
1 32 THR 0.135 0.135 15 0 "[ . 1 . 2]"
1 33 ALA 0.014 0.008 14 0 "[ . 1 . 2]"
1 34 PHE 0.342 0.023 15 0 "[ . 1 . 2]"
1 35 ALA 0.030 0.018 14 0 "[ . 1 . 2]"
1 36 ALA 0.050 0.008 14 0 "[ . 1 . 2]"
1 37 ILE 0.103 0.021 18 0 "[ . 1 . 2]"
1 38 LEU 1.915 0.120 14 0 "[ . 1 . 2]"
1 39 GLY 0.333 0.099 11 0 "[ . 1 . 2]"
1 40 VAL 0.375 0.099 11 0 "[ . 1 . 2]"
1 41 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 LEU 0.403 0.035 11 0 "[ . 1 . 2]"
1 43 PRO 0.375 0.090 7 0 "[ . 1 . 2]"
1 44 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 TRP 0.017 0.003 12 0 "[ . 1 . 2]"
1 46 ALA 0.005 0.002 9 0 "[ . 1 . 2]"
1 47 LEU 0.002 0.002 14 0 "[ . 1 . 2]"
1 48 ALA 0.001 0.001 5 0 "[ . 1 . 2]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 ALA 0.002 0.002 14 0 "[ . 1 . 2]"
1 51 GLY 0.001 0.001 5 0 "[ . 1 . 2]"
1 52 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 ALA 0.204 0.098 15 0 "[ . 1 . 2]"
1 56 THR 0.012 0.012 16 0 "[ . 1 . 2]"
1 57 ALA 0.364 0.034 1 0 "[ . 1 . 2]"
1 58 ALA 0.204 0.098 15 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 1 ILE H1 1 1 ILE HB . . 3.650 2.576 2.564 2.596 . 0 0 "[ . 1 . 2]" 1
2 1 1 ILE H1 1 1 ILE MD . . 4.370 3.200 3.077 3.259 . 0 0 "[ . 1 . 2]" 1
3 1 1 ILE H1 1 1 ILE HG12 . . 2.950 2.026 2.005 2.045 . 0 0 "[ . 1 . 2]" 1
4 1 1 ILE H1 1 1 ILE HG13 . . 4.420 3.519 3.503 3.536 . 0 0 "[ . 1 . 2]" 1
5 1 1 ILE H1 1 58 ALA H . . 3.830 2.606 2.276 2.846 . 0 0 "[ . 1 . 2]" 1
6 1 1 ILE HA 1 1 ILE MD . . 3.510 2.004 1.960 2.037 . 0 0 "[ . 1 . 2]" 1
7 1 1 ILE HA 1 1 ILE HG12 . . 4.250 3.006 2.981 3.056 . 0 0 "[ . 1 . 2]" 1
8 1 1 ILE HA 1 1 ILE HG13 . . 3.980 3.727 3.717 3.735 . 0 0 "[ . 1 . 2]" 1
9 1 1 ILE HA 1 1 ILE MG . . 3.390 2.380 2.340 2.404 . 0 0 "[ . 1 . 2]" 1
10 1 1 ILE HA 1 3 TRP H . . 4.800 3.576 3.516 3.642 . 0 0 "[ . 1 . 2]" 1
11 1 1 ILE HA 1 4 ILE H . . 4.650 3.257 2.995 3.361 . 0 0 "[ . 1 . 2]" 1
12 1 1 ILE HA 1 4 ILE HB . . 3.850 2.809 2.379 2.905 . 0 0 "[ . 1 . 2]" 1
13 1 1 ILE HA 1 4 ILE MD . . 3.800 2.092 1.993 2.315 . 0 0 "[ . 1 . 2]" 1
14 1 1 ILE HA 1 4 ILE HG12 . . 5.340 4.838 4.638 5.014 . 0 0 "[ . 1 . 2]" 1
15 1 1 ILE HA 1 4 ILE HG13 . . 4.920 4.620 4.508 4.794 . 0 0 "[ . 1 . 2]" 1
16 1 1 ILE HA 1 4 ILE MG . . 5.230 4.245 3.899 4.323 . 0 0 "[ . 1 . 2]" 1
17 1 1 ILE HA 1 5 ALA H . . 5.500 3.931 3.418 4.104 . 0 0 "[ . 1 . 2]" 1
18 1 1 ILE HB 1 2 TYR QD . . 4.970 3.137 2.883 3.344 . 0 0 "[ . 1 . 2]" 1
19 1 1 ILE HB 1 3 TRP H . . 5.500 4.799 4.706 4.885 . 0 0 "[ . 1 . 2]" 1
20 1 1 ILE HB 1 57 ALA H . . 5.500 5.518 5.501 5.534 0.034 1 0 "[ . 1 . 2]" 1
21 1 1 ILE HB 1 58 ALA H . . 5.500 4.491 3.827 4.812 . 0 0 "[ . 1 . 2]" 1
22 1 1 ILE MD 1 4 ILE HB . . 5.500 3.557 3.008 3.725 . 0 0 "[ . 1 . 2]" 1
23 1 1 ILE MD 1 4 ILE MD . . 3.440 2.613 2.485 2.776 . 0 0 "[ . 1 . 2]" 1
24 1 1 ILE MD 1 4 ILE HG12 . . 5.500 4.742 4.349 4.922 . 0 0 "[ . 1 . 2]" 1
25 1 1 ILE MD 1 55 ALA MB . . 5.500 3.723 3.208 4.144 . 0 0 "[ . 1 . 2]" 1
26 1 1 ILE HG12 1 4 ILE MD . . 4.270 3.901 3.878 3.932 . 0 0 "[ . 1 . 2]" 1
27 1 1 ILE HG12 1 55 ALA MB . . 5.060 2.649 2.384 3.000 . 0 0 "[ . 1 . 2]" 1
28 1 1 ILE HG13 1 1 ILE MG . . 3.570 2.369 2.320 2.397 . 0 0 "[ . 1 . 2]" 1
29 1 1 ILE HG13 1 2 TYR H . . 5.500 5.106 4.996 5.211 . 0 0 "[ . 1 . 2]" 1
30 1 1 ILE MG 1 2 TYR H . . 5.500 3.622 3.518 3.734 . 0 0 "[ . 1 . 2]" 1
31 1 1 ILE MG 1 2 TYR HA . . 4.450 3.518 3.446 3.588 . 0 0 "[ . 1 . 2]" 1
32 1 1 ILE MG 1 2 TYR QB . . 5.340 4.734 4.602 4.867 . 0 0 "[ . 1 . 2]" 1
33 1 1 ILE MG 1 2 TYR QD . . 5.500 4.053 3.843 4.188 . 0 0 "[ . 1 . 2]" 1
34 1 1 ILE MG 1 2 TYR QE . . 5.500 4.469 4.244 4.623 . 0 0 "[ . 1 . 2]" 1
35 1 1 ILE MG 1 3 TRP H . . 5.500 4.493 4.463 4.526 . 0 0 "[ . 1 . 2]" 1
36 1 1 ILE MG 1 4 ILE HB . . 5.500 3.886 3.542 4.065 . 0 0 "[ . 1 . 2]" 1
37 1 1 ILE MG 1 5 ALA H . . 5.500 3.972 3.375 4.174 . 0 0 "[ . 1 . 2]" 1
38 1 2 TYR H 1 2 TYR QD . . 4.640 2.239 1.953 2.690 . 0 0 "[ . 1 . 2]" 1
39 1 2 TYR H 1 3 TRP H . . 4.540 2.521 2.498 2.593 . 0 0 "[ . 1 . 2]" 1
40 1 2 TYR H 1 57 ALA H . . 5.160 4.632 4.553 4.722 . 0 0 "[ . 1 . 2]" 1
41 1 2 TYR HA 1 2 TYR QD . . 4.280 3.055 2.924 3.135 . 0 0 "[ . 1 . 2]" 1
42 1 2 TYR HA 1 2 TYR QE . . 5.500 4.629 4.506 4.738 . 0 0 "[ . 1 . 2]" 1
43 1 2 TYR QB 1 3 TRP H . . 4.050 3.324 3.151 3.371 . 0 0 "[ . 1 . 2]" 1
44 1 2 TYR QB 1 57 ALA MB . . 4.680 2.664 2.240 2.877 . 0 0 "[ . 1 . 2]" 1
45 1 2 TYR HB2 1 3 TRP H . . 4.620 3.501 3.303 3.562 . 0 0 "[ . 1 . 2]" 1
46 1 2 TYR HB2 1 57 ALA HA . . 4.740 2.307 1.995 2.517 . 0 0 "[ . 1 . 2]" 1
47 1 2 TYR HB2 1 57 ALA MB . . 5.500 2.728 2.282 2.964 . 0 0 "[ . 1 . 2]" 1
48 1 2 TYR HB3 1 3 TRP H . . 4.620 4.147 3.979 4.280 . 0 0 "[ . 1 . 2]" 1
49 1 2 TYR HB3 1 57 ALA HA . . 4.740 3.889 3.604 4.137 . 0 0 "[ . 1 . 2]" 1
50 1 2 TYR HB3 1 57 ALA MB . . 5.500 3.743 3.254 3.900 . 0 0 "[ . 1 . 2]" 1
51 1 2 TYR QD 1 57 ALA H . . 4.950 3.783 3.158 4.571 . 0 0 "[ . 1 . 2]" 1
52 1 2 TYR QD 1 57 ALA HA . . 4.350 2.130 1.996 2.472 . 0 0 "[ . 1 . 2]" 1
53 1 2 TYR QD 1 57 ALA MB . . 4.440 3.661 3.305 3.887 . 0 0 "[ . 1 . 2]" 1
54 1 2 TYR QE 1 21 LEU MD2 . . 5.500 2.819 2.079 3.654 . 0 0 "[ . 1 . 2]" 1
55 1 2 TYR QE 1 21 LEU HG . . 5.500 5.151 4.866 5.366 . 0 0 "[ . 1 . 2]" 1
56 1 3 TRP H 1 3 TRP HB2 . . 4.020 2.943 2.918 2.974 . 0 0 "[ . 1 . 2]" 1
57 1 3 TRP H 1 3 TRP HB3 . . 4.070 2.567 2.528 2.602 . 0 0 "[ . 1 . 2]" 1
58 1 3 TRP H 1 3 TRP HD1 . . 5.500 5.279 5.255 5.300 . 0 0 "[ . 1 . 2]" 1
59 1 3 TRP H 1 3 TRP HE3 . . 5.170 4.461 4.406 4.507 . 0 0 "[ . 1 . 2]" 1
60 1 3 TRP H 1 4 ILE H . . 3.680 2.027 2.009 2.047 . 0 0 "[ . 1 . 2]" 1
61 1 3 TRP H 1 4 ILE HA . . 4.730 4.741 4.728 4.757 0.027 10 0 "[ . 1 . 2]" 1
62 1 3 TRP H 1 4 ILE HB . . 4.210 4.149 4.083 4.182 . 0 0 "[ . 1 . 2]" 1
63 1 3 TRP H 1 4 ILE MD . . 4.880 3.491 3.365 3.569 . 0 0 "[ . 1 . 2]" 1
64 1 3 TRP H 1 4 ILE HG13 . . 5.410 4.482 4.432 4.541 . 0 0 "[ . 1 . 2]" 1
65 1 3 TRP H 1 58 ALA HA . . 4.020 3.514 3.344 3.672 . 0 0 "[ . 1 . 2]" 1
66 1 3 TRP HA 1 3 TRP HD1 . . 4.080 3.092 3.044 3.142 . 0 0 "[ . 1 . 2]" 1
67 1 3 TRP HA 1 3 TRP HE1 . . 5.500 5.035 5.008 5.066 . 0 0 "[ . 1 . 2]" 1
68 1 3 TRP HA 1 3 TRP HE3 . . 4.810 4.601 4.567 4.651 . 0 0 "[ . 1 . 2]" 1
69 1 3 TRP HA 1 6 ASP H . . 3.920 3.684 3.620 3.744 . 0 0 "[ . 1 . 2]" 1
70 1 3 TRP HA 1 6 ASP HB2 . . 5.020 3.383 2.976 4.186 . 0 0 "[ . 1 . 2]" 1
71 1 3 TRP HA 1 6 ASP QB . . 4.300 3.068 2.932 3.227 . 0 0 "[ . 1 . 2]" 1
72 1 3 TRP HA 1 6 ASP HB3 . . 5.020 4.133 3.009 4.871 . 0 0 "[ . 1 . 2]" 1
73 1 3 TRP HB2 1 3 TRP HD1 . . 3.750 2.706 2.689 2.724 . 0 0 "[ . 1 . 2]" 1
74 1 3 TRP HB2 1 4 ILE H . . 4.740 3.972 3.878 4.031 . 0 0 "[ . 1 . 2]" 1
75 1 3 TRP HB2 1 4 ILE HG13 . . 5.500 5.314 5.264 5.427 . 0 0 "[ . 1 . 2]" 1
76 1 3 TRP HB3 1 3 TRP HE3 . . 3.980 2.522 2.502 2.542 . 0 0 "[ . 1 . 2]" 1
77 1 3 TRP HB3 1 3 TRP HZ3 . . 5.500 4.916 4.901 4.932 . 0 0 "[ . 1 . 2]" 1
78 1 3 TRP HB3 1 4 ILE H . . 4.300 2.775 2.618 2.869 . 0 0 "[ . 1 . 2]" 1
79 1 3 TRP HB3 1 4 ILE HB . . 5.500 4.940 4.858 4.987 . 0 0 "[ . 1 . 2]" 1
80 1 3 TRP HB3 1 4 ILE HG13 . . 5.500 3.596 3.548 3.704 . 0 0 "[ . 1 . 2]" 1
81 1 3 TRP HD1 1 7 GLN QG . . 4.790 4.430 4.225 4.640 . 0 0 "[ . 1 . 2]" 1
82 1 3 TRP HE1 1 7 GLN HE21 . . 5.500 3.703 2.402 4.537 . 0 0 "[ . 1 . 2]" 1
83 1 3 TRP HE1 1 7 GLN HE22 . . 5.500 4.696 3.740 5.271 . 0 0 "[ . 1 . 2]" 1
84 1 3 TRP HE1 1 7 GLN HG2 . . 5.500 4.096 3.993 4.187 . 0 0 "[ . 1 . 2]" 1
85 1 3 TRP HE1 1 7 GLN HG3 . . 5.500 3.836 3.678 4.092 . 0 0 "[ . 1 . 2]" 1
86 1 3 TRP HE3 1 4 ILE H . . 4.240 3.347 3.206 3.428 . 0 0 "[ . 1 . 2]" 1
87 1 3 TRP HE3 1 4 ILE HA . . 3.680 3.009 2.910 3.068 . 0 0 "[ . 1 . 2]" 1
88 1 3 TRP HE3 1 4 ILE HB . . 4.710 4.542 4.502 4.592 . 0 0 "[ . 1 . 2]" 1
89 1 3 TRP HE3 1 4 ILE MD . . 4.270 3.112 2.958 3.200 . 0 0 "[ . 1 . 2]" 1
90 1 3 TRP HE3 1 4 ILE HG12 . . 3.960 3.647 3.608 3.814 . 0 0 "[ . 1 . 2]" 1
91 1 3 TRP HE3 1 4 ILE HG13 . . 3.760 2.012 1.990 2.149 . 0 0 "[ . 1 . 2]" 1
92 1 3 TRP HE3 1 4 ILE MG . . 5.410 4.410 4.387 4.517 . 0 0 "[ . 1 . 2]" 1
93 1 3 TRP HE3 1 5 ALA H . . 5.500 5.482 5.410 5.519 0.019 2 0 "[ . 1 . 2]" 1
94 1 3 TRP HE3 1 7 GLN H . . 5.500 5.439 5.316 5.501 0.001 18 0 "[ . 1 . 2]" 1
95 1 3 TRP HE3 1 7 GLN HG2 . . 5.500 5.121 4.806 5.271 . 0 0 "[ . 1 . 2]" 1
96 1 3 TRP HE3 1 7 GLN HG3 . . 5.500 4.597 4.272 4.870 . 0 0 "[ . 1 . 2]" 1
97 1 3 TRP HE3 1 58 ALA HA . . 5.500 4.634 4.269 5.251 . 0 0 "[ . 1 . 2]" 1
98 1 3 TRP HH2 1 7 GLN HB2 . . 5.500 4.504 4.364 4.599 . 0 0 "[ . 1 . 2]" 1
99 1 3 TRP HH2 1 7 GLN HB3 . . 5.500 4.688 4.578 4.770 . 0 0 "[ . 1 . 2]" 1
100 1 3 TRP HH2 1 7 GLN HE21 . . 5.500 3.842 3.455 4.276 . 0 0 "[ . 1 . 2]" 1
101 1 3 TRP HH2 1 7 GLN HE22 . . 5.500 5.443 5.130 5.506 0.006 9 0 "[ . 1 . 2]" 1
102 1 3 TRP HH2 1 7 GLN HG2 . . 5.500 5.060 4.675 5.276 . 0 0 "[ . 1 . 2]" 1
103 1 3 TRP HH2 1 7 GLN HG3 . . 5.500 3.379 3.116 3.534 . 0 0 "[ . 1 . 2]" 1
104 1 3 TRP HH2 1 8 PHE HD1 . . 5.350 5.350 5.212 5.371 0.021 9 0 "[ . 1 . 2]" 1
105 1 3 TRP HH2 1 8 PHE HZ . . 4.690 4.175 3.960 4.530 . 0 0 "[ . 1 . 2]" 1
106 1 3 TRP HZ2 1 7 GLN HE21 . . 5.500 2.453 2.146 2.804 . 0 0 "[ . 1 . 2]" 1
107 1 3 TRP HZ2 1 7 GLN HE22 . . 5.500 3.960 3.655 4.234 . 0 0 "[ . 1 . 2]" 1
108 1 3 TRP HZ2 1 7 GLN HG2 . . 5.500 4.239 3.874 4.482 . 0 0 "[ . 1 . 2]" 1
109 1 3 TRP HZ2 1 7 GLN QG . . 4.770 2.811 2.670 2.952 . 0 0 "[ . 1 . 2]" 1
110 1 3 TRP HZ2 1 7 GLN HG3 . . 5.500 2.853 2.721 2.994 . 0 0 "[ . 1 . 2]" 1
111 1 3 TRP HZ3 1 4 ILE HA . . 4.770 3.972 3.844 4.057 . 0 0 "[ . 1 . 2]" 1
112 1 3 TRP HZ3 1 4 ILE MD . . 4.800 4.393 4.353 4.441 . 0 0 "[ . 1 . 2]" 1
113 1 3 TRP HZ3 1 4 ILE HG12 . . 4.740 4.076 4.008 4.236 . 0 0 "[ . 1 . 2]" 1
114 1 3 TRP HZ3 1 4 ILE HG13 . . 5.250 3.285 3.244 3.343 . 0 0 "[ . 1 . 2]" 1
115 1 3 TRP HZ3 1 4 ILE MG . . 5.500 4.709 4.662 4.849 . 0 0 "[ . 1 . 2]" 1
116 1 3 TRP HZ3 1 7 GLN HG2 . . 5.500 5.446 5.044 5.511 0.011 3 0 "[ . 1 . 2]" 1
117 1 3 TRP HZ3 1 7 GLN HG3 . . 5.500 4.218 4.059 4.306 . 0 0 "[ . 1 . 2]" 1
118 1 3 TRP HZ3 1 8 PHE HD1 . . 5.400 4.029 3.936 4.064 . 0 0 "[ . 1 . 2]" 1
119 1 3 TRP HZ3 1 8 PHE HE1 . . 4.790 2.006 1.994 2.147 . 0 0 "[ . 1 . 2]" 1
120 1 3 TRP HZ3 1 8 PHE HZ . . 4.770 3.687 3.613 3.940 . 0 0 "[ . 1 . 2]" 1
121 1 4 ILE H 1 4 ILE HB . . 3.770 2.423 2.402 2.442 . 0 0 "[ . 1 . 2]" 1
122 1 4 ILE H 1 4 ILE MD . . 4.690 2.525 2.428 2.586 . 0 0 "[ . 1 . 2]" 1
123 1 4 ILE H 1 4 ILE HG12 . . 4.490 4.010 3.968 4.047 . 0 0 "[ . 1 . 2]" 1
124 1 4 ILE H 1 4 ILE HG13 . . 3.980 2.781 2.713 2.842 . 0 0 "[ . 1 . 2]" 1
125 1 4 ILE H 1 4 ILE MG . . 4.390 3.746 3.738 3.754 . 0 0 "[ . 1 . 2]" 1
126 1 4 ILE H 1 5 ALA H . . 5.210 2.526 2.458 2.636 . 0 0 "[ . 1 . 2]" 1
127 1 4 ILE H 1 5 ALA MB . . 5.170 4.165 4.074 4.304 . 0 0 "[ . 1 . 2]" 1
128 1 4 ILE H 1 58 ALA MB . . 5.500 4.649 4.543 4.768 . 0 0 "[ . 1 . 2]" 1
129 1 4 ILE HA 1 4 ILE MD . . 4.130 3.652 3.614 3.670 . 0 0 "[ . 1 . 2]" 1
130 1 4 ILE HA 1 4 ILE HG12 . . 3.780 3.178 3.134 3.254 . 0 0 "[ . 1 . 2]" 1
131 1 4 ILE HA 1 4 ILE HG13 . . 4.210 2.305 2.272 2.321 . 0 0 "[ . 1 . 2]" 1
132 1 4 ILE HA 1 4 ILE MG . . 3.430 2.405 2.367 2.443 . 0 0 "[ . 1 . 2]" 1
133 1 4 ILE HA 1 7 GLN H . . 4.670 3.774 3.537 3.907 . 0 0 "[ . 1 . 2]" 1
134 1 4 ILE HA 1 7 GLN HB2 . . 4.100 3.313 3.066 3.501 . 0 0 "[ . 1 . 2]" 1
135 1 4 ILE HA 1 7 GLN QG . . 4.800 4.083 3.871 4.270 . 0 0 "[ . 1 . 2]" 1
136 1 4 ILE HA 1 8 PHE H . . 5.500 3.118 3.009 3.276 . 0 0 "[ . 1 . 2]" 1
137 1 4 ILE HA 1 8 PHE HD1 . . 4.330 2.074 2.023 2.138 . 0 0 "[ . 1 . 2]" 1
138 1 4 ILE HA 1 8 PHE HE1 . . 5.350 3.382 3.308 3.485 . 0 0 "[ . 1 . 2]" 1
139 1 4 ILE HB 1 4 ILE MD . . 3.610 2.048 2.027 2.067 . 0 0 "[ . 1 . 2]" 1
140 1 4 ILE HB 1 5 ALA MB . . 4.790 4.099 4.029 4.170 . 0 0 "[ . 1 . 2]" 1
141 1 4 ILE HB 1 58 ALA MB . . 5.500 5.125 5.078 5.140 . 0 0 "[ . 1 . 2]" 1
142 1 4 ILE MD 1 5 ALA H . . 4.990 4.011 3.928 4.088 . 0 0 "[ . 1 . 2]" 1
143 1 4 ILE MD 1 8 PHE HE1 . . 5.500 4.850 4.840 4.860 . 0 0 "[ . 1 . 2]" 1
144 1 4 ILE MD 1 58 ALA MB . . 4.010 2.568 2.487 2.664 . 0 0 "[ . 1 . 2]" 1
145 1 4 ILE HG12 1 4 ILE MG . . 3.700 2.068 1.988 2.123 . 0 0 "[ . 1 . 2]" 1
146 1 4 ILE HG12 1 8 PHE HZ . . 5.500 5.360 5.277 5.502 0.002 4 0 "[ . 1 . 2]" 1
147 1 4 ILE MG 1 8 PHE H . . 5.430 3.322 3.120 3.462 . 0 0 "[ . 1 . 2]" 1
148 1 4 ILE MG 1 8 PHE HB2 . . 5.500 2.093 1.957 2.255 . 0 0 "[ . 1 . 2]" 1
149 1 4 ILE MG 1 8 PHE HB3 . . 5.500 3.353 3.212 3.485 . 0 0 "[ . 1 . 2]" 1
150 1 4 ILE MG 1 8 PHE HD1 . . 3.700 2.128 2.032 2.248 . 0 0 "[ . 1 . 2]" 1
151 1 4 ILE MG 1 8 PHE HE1 . . 4.090 3.678 3.606 3.760 . 0 0 "[ . 1 . 2]" 1
152 1 4 ILE MG 1 8 PHE HZ . . 5.500 4.973 4.899 5.042 . 0 0 "[ . 1 . 2]" 1
153 1 4 ILE MG 1 9 GLY HA2 . . 4.540 4.224 4.155 4.271 . 0 0 "[ . 1 . 2]" 1
154 1 5 ALA H 1 5 ALA MB . . 3.250 2.153 2.032 2.239 . 0 0 "[ . 1 . 2]" 1
155 1 5 ALA MB 1 6 ASP HA . . 5.050 3.936 3.856 3.987 . 0 0 "[ . 1 . 2]" 1
156 1 6 ASP H 1 6 ASP QB . . 3.700 2.283 2.206 2.465 . 0 0 "[ . 1 . 2]" 1
157 1 6 ASP H 1 9 GLY HA2 . . 5.200 4.745 4.433 5.128 . 0 0 "[ . 1 . 2]" 1
158 1 6 ASP HA 1 9 GLY H . . 5.260 5.165 4.856 5.271 0.011 8 0 "[ . 1 . 2]" 1
159 1 7 GLN H 1 7 GLN HB2 . . 3.670 2.579 2.421 2.616 . 0 0 "[ . 1 . 2]" 1
160 1 7 GLN H 1 7 GLN HB3 . . 3.600 3.589 3.581 3.594 . 0 0 "[ . 1 . 2]" 1
161 1 7 GLN H 1 7 GLN QG . . 3.250 2.002 1.937 2.292 . 0 0 "[ . 1 . 2]" 1
162 1 7 GLN H 1 8 PHE H . . 3.710 2.994 2.871 3.047 . 0 0 "[ . 1 . 2]" 1
163 1 7 GLN H 1 8 PHE HD1 . . 4.650 4.144 4.005 4.291 . 0 0 "[ . 1 . 2]" 1
164 1 7 GLN H 1 8 PHE HE1 . . 5.500 5.509 5.499 5.515 0.015 13 0 "[ . 1 . 2]" 1
165 1 7 GLN HA 1 8 PHE HD1 . . 5.500 5.181 5.085 5.373 . 0 0 "[ . 1 . 2]" 1
166 1 7 GLN HB2 1 8 PHE H . . 4.280 2.112 2.058 2.168 . 0 0 "[ . 1 . 2]" 1
167 1 7 GLN HB2 1 8 PHE HD1 . . 4.510 2.581 2.452 2.797 . 0 0 "[ . 1 . 2]" 1
168 1 7 GLN QG 1 8 PHE HE1 . . 4.820 4.012 3.919 4.102 . 0 0 "[ . 1 . 2]" 1
169 1 8 PHE H 1 8 PHE QB . . 3.670 2.499 2.469 2.541 . 0 0 "[ . 1 . 2]" 1
170 1 8 PHE H 1 8 PHE HD1 . . 3.950 1.995 1.947 2.109 . 0 0 "[ . 1 . 2]" 1
171 1 8 PHE HA 1 8 PHE HD2 . . 4.260 3.187 3.085 3.240 . 0 0 "[ . 1 . 2]" 1
172 1 8 PHE QB 1 9 GLY H . . 4.140 1.962 1.921 2.121 . 0 0 "[ . 1 . 2]" 1
173 1 8 PHE QB 1 9 GLY HA2 . . 4.570 3.975 3.858 4.076 . 0 0 "[ . 1 . 2]" 1
174 1 8 PHE QB 1 10 ILE H . . 5.340 3.596 2.599 4.089 . 0 0 "[ . 1 . 2]" 1
175 1 8 PHE QB 1 10 ILE HB . . 5.330 4.931 3.651 5.343 0.013 10 0 "[ . 1 . 2]" 1
176 1 8 PHE QB 1 10 ILE MD . . 5.340 2.706 1.866 3.842 . 0 0 "[ . 1 . 2]" 1
177 1 8 PHE QB 1 10 ILE QG . . 4.310 2.909 2.121 3.321 . 0 0 "[ . 1 . 2]" 1
178 1 8 PHE HB2 1 9 GLY H . . 4.720 1.982 1.939 2.148 . 0 0 "[ . 1 . 2]" 1
179 1 8 PHE HB2 1 9 GLY HA2 . . 5.320 4.170 4.069 4.281 . 0 0 "[ . 1 . 2]" 1
180 1 8 PHE HB2 1 10 ILE MD . . 5.500 3.423 2.017 4.444 . 0 0 "[ . 1 . 2]" 1
181 1 8 PHE HB2 1 10 ILE HG12 . . 5.500 4.433 3.135 5.503 0.003 9 0 "[ . 1 . 2]" 1
182 1 8 PHE HB2 1 10 ILE HG13 . . 5.500 4.183 3.016 5.503 0.003 14 0 "[ . 1 . 2]" 1
183 1 8 PHE HB3 1 9 GLY H . . 4.720 3.149 3.062 3.289 . 0 0 "[ . 1 . 2]" 1
184 1 8 PHE HB3 1 9 GLY HA2 . . 5.320 5.007 4.790 5.203 . 0 0 "[ . 1 . 2]" 1
185 1 8 PHE HB3 1 10 ILE MD . . 5.500 2.926 2.040 4.641 . 0 0 "[ . 1 . 2]" 1
186 1 8 PHE HB3 1 10 ILE HG12 . . 5.500 3.877 2.682 4.829 . 0 0 "[ . 1 . 2]" 1
187 1 8 PHE HB3 1 10 ILE HG13 . . 5.500 3.708 2.158 5.272 . 0 0 "[ . 1 . 2]" 1
188 1 9 GLY H 1 10 ILE H . . 3.910 3.089 2.481 3.672 . 0 0 "[ . 1 . 2]" 1
189 1 9 GLY H 1 10 ILE QG . . 5.340 3.833 3.212 4.614 . 0 0 "[ . 1 . 2]" 1
190 1 10 ILE H 1 10 ILE HB . . 3.670 2.705 2.501 3.672 0.002 2 0 "[ . 1 . 2]" 1
191 1 10 ILE H 1 10 ILE MD . . 4.530 3.063 2.031 3.691 . 0 0 "[ . 1 . 2]" 1
192 1 10 ILE H 1 10 ILE HG12 . . 4.500 3.210 1.937 4.278 . 0 0 "[ . 1 . 2]" 1
193 1 10 ILE H 1 10 ILE QG . . 3.960 2.388 1.925 3.183 . 0 0 "[ . 1 . 2]" 1
194 1 10 ILE H 1 10 ILE HG13 . . 4.500 2.961 1.943 4.293 . 0 0 "[ . 1 . 2]" 1
195 1 10 ILE H 1 10 ILE MG . . 4.540 3.810 3.762 3.955 . 0 0 "[ . 1 . 2]" 1
196 1 10 ILE H 1 11 HIS H . . 4.760 3.946 2.456 4.632 . 0 0 "[ . 1 . 2]" 1
197 1 10 ILE HA 1 10 ILE MG . . 3.570 2.259 2.182 2.355 . 0 0 "[ . 1 . 2]" 1
198 1 10 ILE HA 1 11 HIS H . . 3.450 2.478 2.148 3.560 0.110 15 0 "[ . 1 . 2]" 1
199 1 10 ILE HA 1 11 HIS QB . . 5.340 4.431 3.969 5.312 . 0 0 "[ . 1 . 2]" 1
200 1 10 ILE HA 1 12 LEU H . . 5.500 4.405 3.737 5.501 0.001 9 0 "[ . 1 . 2]" 1
201 1 10 ILE QG 1 11 HIS H . . 5.340 4.367 3.840 4.775 . 0 0 "[ . 1 . 2]" 1
202 1 10 ILE MG 1 11 HIS H . . 5.300 2.827 1.908 3.925 . 0 0 "[ . 1 . 2]" 1
203 1 10 ILE MG 1 12 LEU H . . 5.500 3.885 1.911 4.814 . 0 0 "[ . 1 . 2]" 1
204 1 11 HIS HB2 1 12 LEU H . . 5.330 4.131 2.888 4.664 . 0 0 "[ . 1 . 2]" 1
205 1 11 HIS HB3 1 12 LEU H . . 5.330 4.177 2.956 4.649 . 0 0 "[ . 1 . 2]" 1
206 1 12 LEU H 1 12 LEU HB2 . . 4.160 2.639 2.044 3.577 . 0 0 "[ . 1 . 2]" 1
207 1 12 LEU H 1 12 LEU QB . . 3.540 2.240 2.021 3.072 . 0 0 "[ . 1 . 2]" 1
208 1 12 LEU H 1 12 LEU HB3 . . 4.160 2.755 2.149 3.348 . 0 0 "[ . 1 . 2]" 1
209 1 12 LEU H 1 12 LEU MD2 . . 5.500 3.684 2.889 4.464 . 0 0 "[ . 1 . 2]" 1
210 1 12 LEU H 1 12 LEU HG . . 4.390 4.076 2.158 4.441 0.051 19 0 "[ . 1 . 2]" 1
211 1 12 LEU HA 1 12 LEU MD1 . . 3.330 2.471 2.093 3.426 0.096 18 0 "[ . 1 . 2]" 1
212 1 12 LEU HA 1 12 LEU HG . . 3.960 3.496 3.110 3.658 . 0 0 "[ . 1 . 2]" 1
213 1 12 LEU HA 1 13 ALA H . . 3.420 2.827 2.144 3.568 0.148 19 0 "[ . 1 . 2]" 1
214 1 12 LEU QB 1 12 LEU MD1 . . 3.070 2.261 2.080 2.386 . 0 0 "[ . 1 . 2]" 1
215 1 12 LEU QB 1 13 ALA H . . 4.230 3.058 1.985 3.933 . 0 0 "[ . 1 . 2]" 1
216 1 12 LEU HB2 1 13 ALA H . . 4.930 3.853 2.902 4.338 . 0 0 "[ . 1 . 2]" 1
217 1 12 LEU HB2 1 14 THR H . . 5.500 5.262 4.251 5.653 0.153 10 0 "[ . 1 . 2]" 1
218 1 12 LEU HB3 1 13 ALA H . . 4.930 3.345 1.996 4.626 . 0 0 "[ . 1 . 2]" 1
219 1 12 LEU HB3 1 14 THR H . . 5.500 4.474 3.441 5.689 0.189 8 0 "[ . 1 . 2]" 1
220 1 12 LEU MD1 1 13 ALA H . . 4.630 2.779 1.886 4.032 . 0 0 "[ . 1 . 2]" 1
221 1 12 LEU MD1 1 14 THR H . . 4.890 3.981 3.177 4.556 . 0 0 "[ . 1 . 2]" 1
222 1 12 LEU HG 1 13 ALA H . . 4.420 3.702 2.533 4.475 0.055 6 0 "[ . 1 . 2]" 1
223 1 13 ALA H 1 13 ALA MB . . 3.610 2.334 2.152 2.884 . 0 0 "[ . 1 . 2]" 1
224 1 13 ALA HA 1 15 GLY H . . 3.320 3.209 2.985 3.325 0.005 11 0 "[ . 1 . 2]" 1
225 1 13 ALA HA 1 16 THR H . . 5.260 4.792 3.641 5.270 0.010 12 0 "[ . 1 . 2]" 1
226 1 13 ALA MB 1 15 GLY H . . 3.730 3.435 3.119 3.584 . 0 0 "[ . 1 . 2]" 1
227 1 14 THR H 1 14 THR HB . . 3.110 2.711 2.496 2.865 . 0 0 "[ . 1 . 2]" 1
228 1 14 THR H 1 14 THR MG . . 4.650 2.025 1.933 2.281 . 0 0 "[ . 1 . 2]" 1
229 1 14 THR H 1 15 GLY H . . 4.040 2.784 2.543 3.026 . 0 0 "[ . 1 . 2]" 1
230 1 14 THR MG 1 15 GLY H . . 4.050 3.156 2.046 3.680 . 0 0 "[ . 1 . 2]" 1
231 1 15 GLY H 1 16 THR HB . . 5.500 4.896 4.123 5.470 . 0 0 "[ . 1 . 2]" 1
232 1 15 GLY H 1 17 ALA H . . 4.660 3.660 2.808 4.670 0.010 14 0 "[ . 1 . 2]" 1
233 1 16 THR H 1 16 THR HB . . 3.660 2.660 2.532 2.858 . 0 0 "[ . 1 . 2]" 1
234 1 16 THR H 1 17 ALA H . . 3.340 2.265 1.892 3.151 . 0 0 "[ . 1 . 2]" 1
235 1 16 THR HA 1 16 THR MG . . 3.160 2.352 2.235 2.402 . 0 0 "[ . 1 . 2]" 1
236 1 16 THR HA 1 19 LYS H . . 4.210 3.831 3.394 4.221 0.011 20 0 "[ . 1 . 2]" 1
237 1 16 THR HA 1 19 LYS QD . . 4.080 2.743 2.293 3.636 . 0 0 "[ . 1 . 2]" 1
238 1 16 THR HA 1 19 LYS HE2 . . 5.500 4.657 2.026 5.501 0.001 18 0 "[ . 1 . 2]" 1
239 1 16 THR HA 1 19 LYS HE3 . . 5.500 4.730 3.576 5.528 0.028 11 0 "[ . 1 . 2]" 1
240 1 16 THR HB 1 17 ALA H . . 3.800 2.640 1.948 3.113 . 0 0 "[ . 1 . 2]" 1
241 1 16 THR HB 1 17 ALA HA . . 5.140 4.202 3.950 4.435 . 0 0 "[ . 1 . 2]" 1
242 1 16 THR MG 1 17 ALA H . . 4.100 3.560 2.805 3.801 . 0 0 "[ . 1 . 2]" 1
243 1 16 THR MG 1 17 ALA HA . . 4.440 3.635 3.138 3.958 . 0 0 "[ . 1 . 2]" 1
244 1 16 THR MG 1 19 LYS H . . 5.500 4.542 3.868 4.977 . 0 0 "[ . 1 . 2]" 1
245 1 17 ALA H 1 17 ALA MB . . 3.180 2.183 2.030 2.291 . 0 0 "[ . 1 . 2]" 1
246 1 17 ALA H 1 18 ARG H . . 3.560 2.629 2.267 2.893 . 0 0 "[ . 1 . 2]" 1
247 1 17 ALA H 1 18 ARG QB . . 4.570 4.395 3.933 4.571 0.001 7 0 "[ . 1 . 2]" 1
248 1 17 ALA H 1 19 LYS H . . 4.840 4.487 3.841 4.807 . 0 0 "[ . 1 . 2]" 1
249 1 17 ALA H 1 19 LYS QD . . 5.340 5.160 4.751 5.366 0.026 18 0 "[ . 1 . 2]" 1
250 1 17 ALA H 1 37 ILE HB . . 5.500 5.399 4.620 5.514 0.014 18 0 "[ . 1 . 2]" 1
251 1 17 ALA H 1 37 ILE MG . . 5.500 4.522 3.403 5.140 . 0 0 "[ . 1 . 2]" 1
252 1 17 ALA HA 1 19 LYS H . . 4.550 4.188 3.687 4.553 0.003 17 0 "[ . 1 . 2]" 1
253 1 17 ALA HA 1 19 LYS QB . . 5.340 5.004 4.535 5.384 0.044 20 0 "[ . 1 . 2]" 1
254 1 17 ALA HA 1 20 LEU H . . 3.370 3.226 2.965 3.381 0.011 9 0 "[ . 1 . 2]" 1
255 1 17 ALA HA 1 20 LEU QB . . 3.930 2.548 2.115 3.173 . 0 0 "[ . 1 . 2]" 1
256 1 17 ALA HA 1 20 LEU MD1 . . 4.250 2.387 1.944 3.054 . 0 0 "[ . 1 . 2]" 1
257 1 17 ALA HA 1 20 LEU HG . . 3.820 3.541 3.017 3.824 0.004 18 0 "[ . 1 . 2]" 1
258 1 17 ALA HA 1 37 ILE HB . . 5.500 4.466 3.745 5.145 . 0 0 "[ . 1 . 2]" 1
259 1 18 ARG H 1 18 ARG HB2 . . 3.710 2.314 2.070 2.685 . 0 0 "[ . 1 . 2]" 1
260 1 18 ARG H 1 18 ARG QB . . 3.030 2.185 2.045 2.447 . 0 0 "[ . 1 . 2]" 1
261 1 18 ARG H 1 18 ARG HB3 . . 3.710 3.110 2.373 3.586 . 0 0 "[ . 1 . 2]" 1
262 1 18 ARG H 1 18 ARG HD2 . . 5.500 4.568 3.032 5.270 . 0 0 "[ . 1 . 2]" 1
263 1 18 ARG H 1 18 ARG HD3 . . 5.500 4.360 2.006 5.456 . 0 0 "[ . 1 . 2]" 1
264 1 18 ARG H 1 18 ARG HG2 . . 4.670 3.754 2.209 4.603 . 0 0 "[ . 1 . 2]" 1
265 1 18 ARG H 1 18 ARG QG . . 3.930 3.393 2.192 4.016 0.086 17 0 "[ . 1 . 2]" 1
266 1 18 ARG H 1 18 ARG HG3 . . 4.670 4.106 3.664 4.500 . 0 0 "[ . 1 . 2]" 1
267 1 18 ARG H 1 19 LYS H . . 3.420 2.802 2.674 2.871 . 0 0 "[ . 1 . 2]" 1
268 1 18 ARG HA 1 18 ARG HD2 . . 4.230 2.628 2.016 3.682 . 0 0 "[ . 1 . 2]" 1
269 1 18 ARG HA 1 18 ARG HD3 . . 4.230 2.943 1.995 3.503 . 0 0 "[ . 1 . 2]" 1
270 1 18 ARG HA 1 18 ARG HE . . 4.720 4.348 2.276 4.724 0.004 3 0 "[ . 1 . 2]" 1
271 1 18 ARG HA 1 18 ARG HG2 . . 4.130 3.228 2.347 3.840 . 0 0 "[ . 1 . 2]" 1
272 1 18 ARG HA 1 18 ARG QG . . 3.540 2.640 2.230 3.100 . 0 0 "[ . 1 . 2]" 1
273 1 18 ARG HA 1 18 ARG HG3 . . 4.130 3.168 2.254 3.714 . 0 0 "[ . 1 . 2]" 1
274 1 18 ARG HA 1 21 LEU H . . 3.730 3.514 3.325 3.743 0.013 20 0 "[ . 1 . 2]" 1
275 1 18 ARG HA 1 21 LEU QB . . 3.630 2.855 2.586 3.207 . 0 0 "[ . 1 . 2]" 1
276 1 18 ARG HA 1 21 LEU MD1 . . 5.030 3.162 2.531 4.064 . 0 0 "[ . 1 . 2]" 1
277 1 18 ARG HA 1 22 ASP H . . 5.320 4.587 4.074 5.014 . 0 0 "[ . 1 . 2]" 1
278 1 18 ARG QB 1 18 ARG HE . . 4.140 3.169 2.464 4.069 . 0 0 "[ . 1 . 2]" 1
279 1 18 ARG QB 1 19 LYS H . . 3.660 2.599 2.398 2.992 . 0 0 "[ . 1 . 2]" 1
280 1 18 ARG HB2 1 19 LYS H . . 4.250 3.242 2.490 4.197 . 0 0 "[ . 1 . 2]" 1
281 1 18 ARG HB3 1 19 LYS H . . 4.250 2.945 2.422 3.548 . 0 0 "[ . 1 . 2]" 1
282 1 18 ARG HD2 1 21 LEU MD1 . . 5.500 3.845 2.967 4.694 . 0 0 "[ . 1 . 2]" 1
283 1 18 ARG HD3 1 21 LEU MD1 . . 5.500 4.037 2.965 4.531 . 0 0 "[ . 1 . 2]" 1
284 1 18 ARG HE 1 18 ARG QG . . 3.650 2.403 2.181 3.270 . 0 0 "[ . 1 . 2]" 1
285 1 18 ARG QG 1 19 LYS H . . 5.340 4.059 3.090 4.531 . 0 0 "[ . 1 . 2]" 1
286 1 19 LYS H 1 19 LYS QB . . 3.190 2.458 2.234 2.694 . 0 0 "[ . 1 . 2]" 1
287 1 19 LYS H 1 19 LYS QD . . 3.730 2.814 1.944 3.948 0.218 9 0 "[ . 1 . 2]" 1
288 1 19 LYS H 1 19 LYS QE . . 5.340 4.354 3.737 4.893 . 0 0 "[ . 1 . 2]" 1
289 1 19 LYS H 1 19 LYS QG . . 4.170 2.445 1.889 3.405 . 0 0 "[ . 1 . 2]" 1
290 1 19 LYS H 1 20 LEU H . . 3.360 2.580 2.398 2.708 . 0 0 "[ . 1 . 2]" 1
291 1 19 LYS H 1 21 LEU H . . 5.310 4.309 3.975 4.465 . 0 0 "[ . 1 . 2]" 1
292 1 19 LYS H 1 21 LEU QB . . 5.340 5.167 4.811 5.341 0.001 2 0 "[ . 1 . 2]" 1
293 1 19 LYS HA 1 19 LYS QD . . 4.290 3.761 2.328 4.289 . 0 0 "[ . 1 . 2]" 1
294 1 19 LYS HA 1 19 LYS QE . . 5.340 4.597 3.129 5.362 0.022 11 0 "[ . 1 . 2]" 1
295 1 19 LYS HA 1 19 LYS HG2 . . 3.990 3.250 2.717 3.611 . 0 0 "[ . 1 . 2]" 1
296 1 19 LYS HA 1 19 LYS QG . . 3.490 2.642 2.203 3.344 . 0 0 "[ . 1 . 2]" 1
297 1 19 LYS HA 1 19 LYS HG3 . . 3.990 2.945 2.228 3.974 . 0 0 "[ . 1 . 2]" 1
298 1 19 LYS HA 1 22 ASP H . . 4.100 3.695 3.501 3.908 . 0 0 "[ . 1 . 2]" 1
299 1 19 LYS HA 1 22 ASP HB2 . . 4.380 3.605 3.297 4.059 . 0 0 "[ . 1 . 2]" 1
300 1 19 LYS HA 1 22 ASP QB . . 3.750 2.966 2.777 3.253 . 0 0 "[ . 1 . 2]" 1
301 1 19 LYS HA 1 22 ASP HB3 . . 4.380 3.176 2.918 3.528 . 0 0 "[ . 1 . 2]" 1
302 1 19 LYS QB 1 19 LYS QD . . 3.130 2.172 2.022 2.824 . 0 0 "[ . 1 . 2]" 1
303 1 19 LYS QB 1 20 LEU H . . 3.390 3.006 2.758 3.494 0.104 11 0 "[ . 1 . 2]" 1
304 1 19 LYS QB 1 22 ASP H . . 5.340 4.904 4.767 5.214 . 0 0 "[ . 1 . 2]" 1
305 1 19 LYS HB2 1 20 LEU H . . 4.060 3.152 2.822 3.953 . 0 0 "[ . 1 . 2]" 1
306 1 19 LYS HB3 1 20 LEU H . . 4.060 3.915 3.736 4.063 0.003 18 0 "[ . 1 . 2]" 1
307 1 20 LEU H 1 20 LEU HB2 . . 3.640 2.267 2.232 2.282 . 0 0 "[ . 1 . 2]" 1
308 1 20 LEU H 1 20 LEU QB . . 3.140 2.242 2.209 2.256 . 0 0 "[ . 1 . 2]" 1
309 1 20 LEU H 1 20 LEU HB3 . . 3.640 3.544 3.526 3.558 . 0 0 "[ . 1 . 2]" 1
310 1 20 LEU H 1 20 LEU MD1 . . 5.240 3.662 3.422 3.891 . 0 0 "[ . 1 . 2]" 1
311 1 20 LEU H 1 20 LEU MD2 . . 4.680 3.871 3.650 4.104 . 0 0 "[ . 1 . 2]" 1
312 1 20 LEU H 1 20 LEU HG . . 3.670 2.826 2.689 3.088 . 0 0 "[ . 1 . 2]" 1
313 1 20 LEU H 1 21 LEU H . . 3.320 2.525 2.340 2.702 . 0 0 "[ . 1 . 2]" 1
314 1 20 LEU H 1 22 ASP H . . 4.540 3.743 3.569 3.918 . 0 0 "[ . 1 . 2]" 1
315 1 20 LEU H 1 24 VAL MG1 . . 5.500 5.137 5.072 5.175 . 0 0 "[ . 1 . 2]" 1
316 1 20 LEU HA 1 20 LEU MD2 . . 4.310 2.229 2.008 2.444 . 0 0 "[ . 1 . 2]" 1
317 1 20 LEU HA 1 20 LEU HG . . 3.580 2.833 2.664 2.954 . 0 0 "[ . 1 . 2]" 1
318 1 20 LEU HA 1 22 ASP H . . 4.720 3.781 3.639 4.021 . 0 0 "[ . 1 . 2]" 1
319 1 20 LEU HA 1 23 ALA H . . 3.770 3.675 3.219 3.806 0.036 8 0 "[ . 1 . 2]" 1
320 1 20 LEU HA 1 24 VAL H . . 4.790 3.845 3.773 4.047 . 0 0 "[ . 1 . 2]" 1
321 1 20 LEU HA 1 24 VAL MG1 . . 4.930 3.368 3.241 3.471 . 0 0 "[ . 1 . 2]" 1
322 1 20 LEU QB 1 20 LEU HG . . 2.480 2.391 2.345 2.459 . 0 0 "[ . 1 . 2]" 1
323 1 20 LEU QB 1 21 LEU H . . 3.810 2.512 2.395 2.682 . 0 0 "[ . 1 . 2]" 1
324 1 20 LEU QB 1 22 ASP H . . 5.340 4.299 4.254 4.403 . 0 0 "[ . 1 . 2]" 1
325 1 20 LEU QB 1 24 VAL MG1 . . 5.110 2.460 2.242 2.666 . 0 0 "[ . 1 . 2]" 1
326 1 20 LEU MD1 1 34 PHE HA . . 5.220 3.484 2.344 4.234 . 0 0 "[ . 1 . 2]" 1
327 1 20 LEU MD1 1 34 PHE HD1 . . 5.470 3.372 2.254 3.822 . 0 0 "[ . 1 . 2]" 1
328 1 20 LEU MD2 1 21 LEU H . . 5.270 4.681 4.603 4.750 . 0 0 "[ . 1 . 2]" 1
329 1 20 LEU MD2 1 24 VAL H . . 5.500 4.461 4.221 4.728 . 0 0 "[ . 1 . 2]" 1
330 1 20 LEU MD2 1 24 VAL MG1 . . 4.520 2.750 2.625 2.906 . 0 0 "[ . 1 . 2]" 1
331 1 20 LEU HG 1 21 LEU H . . 4.560 4.607 4.574 4.704 0.144 18 0 "[ . 1 . 2]" 1
332 1 21 LEU H 1 21 LEU HB2 . . 3.600 2.264 2.040 2.472 . 0 0 "[ . 1 . 2]" 1
333 1 21 LEU H 1 21 LEU QB . . 3.130 2.227 2.019 2.430 . 0 0 "[ . 1 . 2]" 1
334 1 21 LEU H 1 21 LEU HB3 . . 3.600 3.417 2.567 3.582 . 0 0 "[ . 1 . 2]" 1
335 1 21 LEU H 1 21 LEU MD2 . . 4.640 3.910 3.537 4.227 . 0 0 "[ . 1 . 2]" 1
336 1 21 LEU H 1 22 ASP HB2 . . 5.500 4.782 4.561 4.970 . 0 0 "[ . 1 . 2]" 1
337 1 21 LEU H 1 22 ASP HB3 . . 5.500 5.149 4.978 5.351 . 0 0 "[ . 1 . 2]" 1
338 1 21 LEU H 1 23 ALA H . . 4.510 4.153 4.004 4.235 . 0 0 "[ . 1 . 2]" 1
339 1 21 LEU H 1 24 VAL MG1 . . 5.340 4.284 4.072 4.396 . 0 0 "[ . 1 . 2]" 1
340 1 21 LEU HA 1 21 LEU MD2 . . 2.970 2.147 1.986 2.406 . 0 0 "[ . 1 . 2]" 1
341 1 21 LEU HA 1 23 ALA H . . 4.450 3.544 3.427 3.796 . 0 0 "[ . 1 . 2]" 1
342 1 21 LEU HA 1 24 VAL H . . 3.520 3.515 3.390 3.549 0.029 17 0 "[ . 1 . 2]" 1
343 1 21 LEU HA 1 24 VAL HB . . 4.760 4.731 4.679 4.779 0.019 8 0 "[ . 1 . 2]" 1
344 1 21 LEU HA 1 24 VAL MG1 . . 3.730 3.429 3.087 3.576 . 0 0 "[ . 1 . 2]" 1
345 1 21 LEU HA 1 24 VAL MG2 . . 4.770 1.944 1.895 2.036 . 0 0 "[ . 1 . 2]" 1
346 1 21 LEU QB 1 21 LEU MD1 . . 3.250 2.040 1.985 2.096 . 0 0 "[ . 1 . 2]" 1
347 1 21 LEU QB 1 21 LEU HG . . 2.610 2.394 2.156 2.450 . 0 0 "[ . 1 . 2]" 1
348 1 21 LEU QB 1 22 ASP H . . 3.570 3.045 2.896 3.152 . 0 0 "[ . 1 . 2]" 1
349 1 21 LEU QB 1 22 ASP HA . . 4.500 4.027 3.895 4.207 . 0 0 "[ . 1 . 2]" 1
350 1 21 LEU QB 1 24 VAL MG2 . . 5.340 3.683 3.591 3.824 . 0 0 "[ . 1 . 2]" 1
351 1 21 LEU HB2 1 22 ASP H . . 4.070 3.327 3.076 4.043 . 0 0 "[ . 1 . 2]" 1
352 1 21 LEU HB3 1 22 ASP H . . 4.070 3.713 2.973 4.071 0.001 2 0 "[ . 1 . 2]" 1
353 1 21 LEU MD1 1 22 ASP H . . 5.500 4.830 3.370 5.012 . 0 0 "[ . 1 . 2]" 1
354 1 21 LEU MD2 1 24 VAL H . . 5.500 4.922 4.380 5.160 . 0 0 "[ . 1 . 2]" 1
355 1 22 ASP H 1 22 ASP HB2 . . 4.000 2.586 2.425 2.755 . 0 0 "[ . 1 . 2]" 1
356 1 22 ASP H 1 22 ASP QB . . 3.370 2.343 2.289 2.402 . 0 0 "[ . 1 . 2]" 1
357 1 22 ASP H 1 22 ASP HB3 . . 4.000 2.698 2.546 2.850 . 0 0 "[ . 1 . 2]" 1
358 1 22 ASP H 1 23 ALA H . . 3.620 2.458 2.200 2.597 . 0 0 "[ . 1 . 2]" 1
359 1 22 ASP H 1 23 ALA HA . . 5.300 4.991 4.828 5.091 . 0 0 "[ . 1 . 2]" 1
360 1 22 ASP H 1 23 ALA MB . . 5.280 3.843 3.706 3.952 . 0 0 "[ . 1 . 2]" 1
361 1 22 ASP H 1 24 VAL H . . 4.600 4.009 3.703 4.273 . 0 0 "[ . 1 . 2]" 1
362 1 22 ASP H 1 24 VAL MG1 . . 5.500 4.841 4.724 4.967 . 0 0 "[ . 1 . 2]" 1
363 1 22 ASP HA 1 25 ALA MB . . 4.900 3.670 3.381 3.818 . 0 0 "[ . 1 . 2]" 1
364 1 22 ASP QB 1 23 ALA H . . 3.840 3.500 3.347 3.601 . 0 0 "[ . 1 . 2]" 1
365 1 22 ASP QB 1 23 ALA MB . . 5.340 3.788 3.666 3.872 . 0 0 "[ . 1 . 2]" 1
366 1 22 ASP HB2 1 23 ALA H . . 4.470 4.311 4.134 4.406 . 0 0 "[ . 1 . 2]" 1
367 1 22 ASP HB3 1 23 ALA H . . 4.470 3.704 3.504 3.833 . 0 0 "[ . 1 . 2]" 1
368 1 23 ALA H 1 23 ALA MB . . 3.030 2.489 2.335 2.625 . 0 0 "[ . 1 . 2]" 1
369 1 23 ALA H 1 24 VAL H . . 3.430 1.928 1.875 2.093 . 0 0 "[ . 1 . 2]" 1
370 1 23 ALA H 1 24 VAL HB . . 5.500 5.416 5.365 5.528 0.028 4 0 "[ . 1 . 2]" 1
371 1 23 ALA H 1 24 VAL MG1 . . 5.220 3.717 3.574 3.813 . 0 0 "[ . 1 . 2]" 1
372 1 23 ALA H 1 24 VAL MG2 . . 5.500 3.029 2.902 3.191 . 0 0 "[ . 1 . 2]" 1
373 1 23 ALA H 1 25 ALA H . . 4.600 3.197 3.026 3.581 . 0 0 "[ . 1 . 2]" 1
374 1 23 ALA HA 1 24 VAL MG1 . . 5.500 4.996 4.927 5.035 . 0 0 "[ . 1 . 2]" 1
375 1 23 ALA HA 1 26 SER H . . 4.200 3.751 3.499 3.990 . 0 0 "[ . 1 . 2]" 1
376 1 23 ALA MB 1 24 VAL H . . 3.950 2.686 2.446 3.061 . 0 0 "[ . 1 . 2]" 1
377 1 23 ALA MB 1 24 VAL MG1 . . 4.790 3.242 3.082 3.408 . 0 0 "[ . 1 . 2]" 1
378 1 24 VAL H 1 24 VAL HB . . 3.620 3.618 3.608 3.648 0.028 6 0 "[ . 1 . 2]" 1
379 1 24 VAL H 1 24 VAL MG1 . . 3.250 2.372 2.182 2.662 . 0 0 "[ . 1 . 2]" 1
380 1 24 VAL H 1 25 ALA H . . 3.370 2.584 2.282 2.687 . 0 0 "[ . 1 . 2]" 1
381 1 24 VAL HA 1 24 VAL MG1 . . 3.260 2.270 2.184 2.337 . 0 0 "[ . 1 . 2]" 1
382 1 24 VAL HA 1 28 ALA H . . 4.200 3.076 1.944 3.885 . 0 0 "[ . 1 . 2]" 1
383 1 24 VAL HB 1 25 ALA H . . 3.980 3.869 3.808 4.010 0.030 19 0 "[ . 1 . 2]" 1
384 1 24 VAL HB 1 25 ALA MB . . 5.500 5.018 4.976 5.055 . 0 0 "[ . 1 . 2]" 1
385 1 24 VAL MG1 1 25 ALA H . . 5.050 3.949 3.889 4.060 . 0 0 "[ . 1 . 2]" 1
386 1 24 VAL MG1 1 27 GLY H . . 5.500 4.944 4.738 5.028 . 0 0 "[ . 1 . 2]" 1
387 1 24 VAL MG1 1 28 ALA H . . 5.500 4.431 3.578 4.771 . 0 0 "[ . 1 . 2]" 1
388 1 24 VAL MG1 1 30 LEU H . . 5.500 4.225 3.421 5.013 . 0 0 "[ . 1 . 2]" 1
389 1 24 VAL MG2 1 25 ALA H . . 4.030 2.059 1.920 2.210 . 0 0 "[ . 1 . 2]" 1
390 1 24 VAL MG2 1 25 ALA HA . . 4.610 3.264 3.111 3.453 . 0 0 "[ . 1 . 2]" 1
391 1 24 VAL MG2 1 28 ALA H . . 5.480 4.802 4.439 4.969 . 0 0 "[ . 1 . 2]" 1
392 1 24 VAL MG2 1 28 ALA MB . . 4.170 3.397 3.041 3.748 . 0 0 "[ . 1 . 2]" 1
393 1 24 VAL MG2 1 34 PHE HD1 . . 5.500 4.575 3.343 5.152 . 0 0 "[ . 1 . 2]" 1
394 1 24 VAL MG2 1 34 PHE HE1 . . 5.500 3.336 2.090 4.326 . 0 0 "[ . 1 . 2]" 1
395 1 25 ALA H 1 25 ALA MB . . 3.070 2.156 2.130 2.223 . 0 0 "[ . 1 . 2]" 1
396 1 25 ALA H 1 26 SER H . . 3.510 2.654 2.545 2.710 . 0 0 "[ . 1 . 2]" 1
397 1 25 ALA MB 1 26 SER HA . . 5.500 3.968 3.841 4.140 . 0 0 "[ . 1 . 2]" 1
398 1 26 SER H 1 26 SER HB2 . . 3.970 2.802 2.209 3.687 . 0 0 "[ . 1 . 2]" 1
399 1 26 SER H 1 26 SER QB . . 3.360 2.415 2.187 3.116 . 0 0 "[ . 1 . 2]" 1
400 1 26 SER H 1 26 SER HB3 . . 3.970 2.998 2.317 3.741 . 0 0 "[ . 1 . 2]" 1
401 1 26 SER H 1 27 GLY H . . 3.500 2.245 1.930 2.502 . 0 0 "[ . 1 . 2]" 1
402 1 27 GLY H 1 28 ALA H . . 3.380 2.727 1.900 3.060 . 0 0 "[ . 1 . 2]" 1
403 1 28 ALA H 1 28 ALA MB . . 3.190 2.473 2.051 2.889 . 0 0 "[ . 1 . 2]" 1
404 1 28 ALA H 1 29 SER H . . 4.020 3.549 1.921 4.042 0.022 18 0 "[ . 1 . 2]" 1
405 1 28 ALA HA 1 29 SER H . . 3.400 2.527 2.142 3.546 0.146 20 0 "[ . 1 . 2]" 1
406 1 28 ALA MB 1 29 SER H . . 5.010 3.370 2.036 3.720 . 0 0 "[ . 1 . 2]" 1
407 1 29 SER H 1 29 SER QB . . 3.120 2.621 2.182 2.967 . 0 0 "[ . 1 . 2]" 1
408 1 30 LEU H 1 30 LEU HB2 . . 3.830 2.072 2.049 2.248 . 0 0 "[ . 1 . 2]" 1
409 1 30 LEU H 1 30 LEU HB3 . . 3.830 3.334 3.134 3.387 . 0 0 "[ . 1 . 2]" 1
410 1 30 LEU H 1 30 LEU MD1 . . 4.660 4.023 3.843 4.096 . 0 0 "[ . 1 . 2]" 1
411 1 30 LEU H 1 30 LEU MD2 . . 5.500 2.743 2.468 4.500 . 0 0 "[ . 1 . 2]" 1
412 1 30 LEU HA 1 30 LEU MD1 . . 3.810 2.175 1.954 3.514 . 0 0 "[ . 1 . 2]" 1
413 1 30 LEU HA 1 30 LEU MD2 . . 3.720 2.464 2.142 3.020 . 0 0 "[ . 1 . 2]" 1
414 1 30 LEU HA 1 30 LEU HG . . 3.330 3.552 2.162 3.642 0.312 5 0 "[ . 1 . 2]" 1
415 1 30 LEU QB 1 30 LEU HG . . 2.620 2.183 2.163 2.506 . 0 0 "[ . 1 . 2]" 1
416 1 30 LEU QB 1 31 GLY H . . 4.060 2.873 2.019 3.261 . 0 0 "[ . 1 . 2]" 1
417 1 30 LEU HB2 1 31 GLY H . . 4.930 4.076 2.638 4.351 . 0 0 "[ . 1 . 2]" 1
418 1 30 LEU HB3 1 31 GLY H . . 4.930 2.943 2.082 3.369 . 0 0 "[ . 1 . 2]" 1
419 1 30 LEU MD1 1 31 GLY H . . 5.500 2.176 1.868 4.080 . 0 0 "[ . 1 . 2]" 1
420 1 30 LEU MD1 1 32 THR HB . . 5.500 3.596 3.042 4.915 . 0 0 "[ . 1 . 2]" 1
421 1 30 LEU MD1 1 33 ALA H . . 5.500 2.260 1.913 3.762 . 0 0 "[ . 1 . 2]" 1
422 1 30 LEU MD1 1 34 PHE HB2 . . 5.450 4.177 2.683 4.917 . 0 0 "[ . 1 . 2]" 1
423 1 30 LEU MD2 1 31 GLY H . . 5.190 3.957 1.958 4.356 . 0 0 "[ . 1 . 2]" 1
424 1 30 LEU MD2 1 33 ALA H . . 5.500 4.479 1.854 4.721 . 0 0 "[ . 1 . 2]" 1
425 1 30 LEU MD2 1 33 ALA MB . . 4.730 3.352 1.992 3.550 . 0 0 "[ . 1 . 2]" 1
426 1 30 LEU HG 1 31 GLY H . . 4.540 4.305 3.123 4.551 0.011 14 0 "[ . 1 . 2]" 1
427 1 30 LEU HG 1 34 PHE HB2 . . 5.500 4.489 2.796 5.523 0.023 18 0 "[ . 1 . 2]" 1
428 1 31 GLY H 1 32 THR H . . 3.760 1.919 1.855 2.419 . 0 0 "[ . 1 . 2]" 1
429 1 31 GLY H 1 32 THR HA . . 5.230 4.603 4.406 4.883 . 0 0 "[ . 1 . 2]" 1
430 1 31 GLY H 1 32 THR HB . . 4.890 4.431 4.127 5.025 0.135 15 0 "[ . 1 . 2]" 1
431 1 31 GLY H 1 33 ALA H . . 4.290 3.290 2.491 3.734 . 0 0 "[ . 1 . 2]" 1
432 1 31 GLY H 1 33 ALA MB . . 5.500 4.291 3.663 4.772 . 0 0 "[ . 1 . 2]" 1
433 1 31 GLY H 1 34 PHE HB2 . . 5.500 4.382 2.656 5.023 . 0 0 "[ . 1 . 2]" 1
434 1 31 GLY H 1 34 PHE HB3 . . 5.500 5.013 3.082 5.508 0.008 6 0 "[ . 1 . 2]" 1
435 1 31 GLY QA 1 34 PHE H . . 4.480 3.967 3.726 4.276 . 0 0 "[ . 1 . 2]" 1
436 1 31 GLY QA 1 34 PHE HB2 . . 4.660 3.855 3.161 4.282 . 0 0 "[ . 1 . 2]" 1
437 1 31 GLY HA2 1 34 PHE HB2 . . 5.500 3.951 3.209 4.461 . 0 0 "[ . 1 . 2]" 1
438 1 31 GLY HA2 1 34 PHE HB3 . . 5.350 3.651 3.323 3.890 . 0 0 "[ . 1 . 2]" 1
439 1 31 GLY HA3 1 34 PHE HB2 . . 5.500 5.392 4.751 5.517 0.017 15 0 "[ . 1 . 2]" 1
440 1 31 GLY HA3 1 34 PHE HB3 . . 5.350 5.264 4.944 5.373 0.023 15 0 "[ . 1 . 2]" 1
441 1 32 THR H 1 32 THR HB . . 3.560 2.728 2.548 2.987 . 0 0 "[ . 1 . 2]" 1
442 1 32 THR H 1 33 ALA H . . 2.900 2.244 1.919 2.737 . 0 0 "[ . 1 . 2]" 1
443 1 32 THR H 1 33 ALA MB . . 4.440 3.902 3.694 4.195 . 0 0 "[ . 1 . 2]" 1
444 1 32 THR HA 1 32 THR MG . . 3.480 2.216 2.063 2.409 . 0 0 "[ . 1 . 2]" 1
445 1 32 THR HA 1 35 ALA MB . . 4.090 2.968 2.478 3.752 . 0 0 "[ . 1 . 2]" 1
446 1 32 THR HB 1 33 ALA H . . 3.570 2.590 2.030 3.045 . 0 0 "[ . 1 . 2]" 1
447 1 32 THR HB 1 33 ALA MB . . 4.130 3.767 3.580 3.880 . 0 0 "[ . 1 . 2]" 1
448 1 32 THR MG 1 33 ALA H . . 5.350 3.688 2.986 4.035 . 0 0 "[ . 1 . 2]" 1
449 1 33 ALA H 1 33 ALA MB . . 2.930 2.100 2.027 2.249 . 0 0 "[ . 1 . 2]" 1
450 1 33 ALA H 1 34 PHE H . . 3.140 2.525 2.193 2.804 . 0 0 "[ . 1 . 2]" 1
451 1 33 ALA H 1 34 PHE HB2 . . 5.360 4.545 4.112 4.899 . 0 0 "[ . 1 . 2]" 1
452 1 33 ALA H 1 34 PHE HB3 . . 5.500 5.187 4.862 5.507 0.007 18 0 "[ . 1 . 2]" 1
453 1 33 ALA H 1 36 ALA H . . 5.000 4.841 4.664 5.008 0.008 14 0 "[ . 1 . 2]" 1
454 1 33 ALA HA 1 36 ALA H . . 4.010 3.400 3.126 3.528 . 0 0 "[ . 1 . 2]" 1
455 1 33 ALA MB 1 34 PHE H . . 3.830 2.831 2.581 2.979 . 0 0 "[ . 1 . 2]" 1
456 1 33 ALA MB 1 34 PHE HB2 . . 4.860 4.052 3.874 4.382 . 0 0 "[ . 1 . 2]" 1
457 1 33 ALA MB 1 34 PHE HD1 . . 5.040 4.505 4.309 4.684 . 0 0 "[ . 1 . 2]" 1
458 1 33 ALA MB 1 35 ALA H . . 5.500 4.497 4.350 4.707 . 0 0 "[ . 1 . 2]" 1
459 1 33 ALA MB 1 36 ALA H . . 5.500 4.496 4.121 4.645 . 0 0 "[ . 1 . 2]" 1
460 1 34 PHE H 1 34 PHE HB3 . . 3.190 2.853 2.806 2.951 . 0 0 "[ . 1 . 2]" 1
461 1 34 PHE H 1 34 PHE HD1 . . 4.220 4.181 3.965 4.229 0.009 20 0 "[ . 1 . 2]" 1
462 1 34 PHE H 1 35 ALA H . . 3.400 2.496 2.323 2.686 . 0 0 "[ . 1 . 2]" 1
463 1 34 PHE H 1 36 ALA H . . 4.430 3.896 3.770 4.061 . 0 0 "[ . 1 . 2]" 1
464 1 34 PHE H 1 37 ILE HG12 . . 5.040 4.419 4.325 4.545 . 0 0 "[ . 1 . 2]" 1
465 1 34 PHE HA 1 34 PHE HD1 . . 3.670 2.285 2.153 2.440 . 0 0 "[ . 1 . 2]" 1
466 1 34 PHE HA 1 37 ILE H . . 4.070 3.607 3.539 3.792 . 0 0 "[ . 1 . 2]" 1
467 1 34 PHE HA 1 37 ILE HB . . 4.970 4.900 4.787 4.991 0.021 18 0 "[ . 1 . 2]" 1
468 1 34 PHE HA 1 37 ILE MD . . 4.190 2.247 2.075 2.527 . 0 0 "[ . 1 . 2]" 1
469 1 34 PHE HA 1 37 ILE HG12 . . 4.910 2.089 1.998 2.220 . 0 0 "[ . 1 . 2]" 1
470 1 34 PHE HA 1 37 ILE HG13 . . 4.630 3.073 2.956 3.181 . 0 0 "[ . 1 . 2]" 1
471 1 34 PHE HA 1 37 ILE MG . . 4.190 3.695 3.549 3.859 . 0 0 "[ . 1 . 2]" 1
472 1 34 PHE HA 1 38 LEU H . . 5.030 4.343 4.240 4.510 . 0 0 "[ . 1 . 2]" 1
473 1 34 PHE HB2 1 34 PHE HD1 . . 3.680 2.746 2.665 2.813 . 0 0 "[ . 1 . 2]" 1
474 1 34 PHE HB2 1 34 PHE HD2 . . 3.510 3.408 3.355 3.473 . 0 0 "[ . 1 . 2]" 1
475 1 34 PHE HB2 1 36 ALA H . . 5.500 5.469 5.342 5.507 0.007 6 0 "[ . 1 . 2]" 1
476 1 34 PHE HB2 1 37 ILE MD . . 5.500 4.145 3.998 4.308 . 0 0 "[ . 1 . 2]" 1
477 1 34 PHE HB2 1 37 ILE HG13 . . 5.500 5.467 5.332 5.507 0.007 20 0 "[ . 1 . 2]" 1
478 1 34 PHE HB3 1 35 ALA H . . 3.860 2.903 2.674 3.047 . 0 0 "[ . 1 . 2]" 1
479 1 34 PHE HB3 1 35 ALA HA . . 5.500 4.068 3.987 4.116 . 0 0 "[ . 1 . 2]" 1
480 1 34 PHE HB3 1 35 ALA MB . . 5.050 3.891 3.752 3.988 . 0 0 "[ . 1 . 2]" 1
481 1 34 PHE HB3 1 36 ALA H . . 5.300 4.943 4.773 5.009 . 0 0 "[ . 1 . 2]" 1
482 1 34 PHE HB3 1 37 ILE H . . 5.500 5.425 5.341 5.504 0.004 7 0 "[ . 1 . 2]" 1
483 1 34 PHE HB3 1 37 ILE HG13 . . 5.500 5.129 5.006 5.265 . 0 0 "[ . 1 . 2]" 1
484 1 34 PHE HB3 1 38 LEU HB2 . . 5.500 4.866 4.616 5.078 . 0 0 "[ . 1 . 2]" 1
485 1 34 PHE HB3 1 38 LEU MD2 . . 5.180 4.755 4.611 4.891 . 0 0 "[ . 1 . 2]" 1
486 1 34 PHE HD1 1 35 ALA H . . 5.500 5.436 5.376 5.518 0.018 14 0 "[ . 1 . 2]" 1
487 1 34 PHE HD1 1 37 ILE MD . . 4.290 2.256 2.061 2.607 . 0 0 "[ . 1 . 2]" 1
488 1 34 PHE HD1 1 37 ILE HG12 . . 5.500 3.781 3.471 4.129 . 0 0 "[ . 1 . 2]" 1
489 1 34 PHE HD2 1 35 ALA H . . 5.110 4.824 4.446 5.012 . 0 0 "[ . 1 . 2]" 1
490 1 34 PHE HD2 1 35 ALA HA . . 5.500 4.723 4.343 4.916 . 0 0 "[ . 1 . 2]" 1
491 1 34 PHE HD2 1 35 ALA MB . . 5.500 4.924 4.552 5.100 . 0 0 "[ . 1 . 2]" 1
492 1 34 PHE HD2 1 38 LEU HB2 . . 5.470 4.421 4.114 4.626 . 0 0 "[ . 1 . 2]" 1
493 1 34 PHE HD2 1 38 LEU MD1 . . 5.500 3.613 3.260 4.059 . 0 0 "[ . 1 . 2]" 1
494 1 34 PHE HD2 1 47 LEU HA . . 5.500 3.393 2.805 4.031 . 0 0 "[ . 1 . 2]" 1
495 1 34 PHE HD2 1 50 ALA MB . . 5.500 3.400 2.713 4.326 . 0 0 "[ . 1 . 2]" 1
496 1 34 PHE HE2 1 38 LEU MD2 . . 4.290 2.664 2.459 2.869 . 0 0 "[ . 1 . 2]" 1
497 1 34 PHE HE2 1 38 LEU HG . . 5.500 5.355 4.980 5.507 0.007 2 0 "[ . 1 . 2]" 1
498 1 34 PHE HE2 1 47 LEU HA . . 5.500 4.087 2.988 5.037 . 0 0 "[ . 1 . 2]" 1
499 1 34 PHE HZ 1 37 ILE MD . . 5.500 4.158 3.888 4.477 . 0 0 "[ . 1 . 2]" 1
500 1 34 PHE HZ 1 38 LEU MD1 . . 4.850 3.158 2.824 3.701 . 0 0 "[ . 1 . 2]" 1
501 1 34 PHE HZ 1 38 LEU MD2 . . 5.010 3.616 3.172 3.945 . 0 0 "[ . 1 . 2]" 1
502 1 35 ALA H 1 35 ALA MB . . 2.930 2.252 2.203 2.283 . 0 0 "[ . 1 . 2]" 1
503 1 35 ALA H 1 36 ALA H . . 3.290 2.413 2.349 2.496 . 0 0 "[ . 1 . 2]" 1
504 1 35 ALA H 1 37 ILE HG12 . . 5.210 4.334 4.208 4.524 . 0 0 "[ . 1 . 2]" 1
505 1 35 ALA HA 1 36 ALA HA . . 5.500 4.709 4.695 4.724 . 0 0 "[ . 1 . 2]" 1
506 1 35 ALA HA 1 37 ILE H . . 4.590 3.782 3.574 3.890 . 0 0 "[ . 1 . 2]" 1
507 1 35 ALA HA 1 38 LEU H . . 4.210 3.218 3.154 3.273 . 0 0 "[ . 1 . 2]" 1
508 1 35 ALA HA 1 38 LEU HB2 . . 4.160 2.970 2.813 3.221 . 0 0 "[ . 1 . 2]" 1
509 1 35 ALA HA 1 47 LEU MD1 . . 3.240 2.530 2.105 2.972 . 0 0 "[ . 1 . 2]" 1
510 1 35 ALA MB 1 36 ALA H . . 3.310 2.923 2.870 3.005 . 0 0 "[ . 1 . 2]" 1
511 1 35 ALA MB 1 47 LEU MD1 . . 3.790 1.871 1.723 2.256 . 0 0 "[ . 1 . 2]" 1
512 1 35 ALA MB 1 47 LEU MD2 . . 3.980 2.672 2.090 3.054 . 0 0 "[ . 1 . 2]" 1
513 1 36 ALA H 1 36 ALA MB . . 2.860 2.230 2.173 2.272 . 0 0 "[ . 1 . 2]" 1
514 1 36 ALA HA 1 37 ILE MG . . 4.950 4.676 4.614 4.693 . 0 0 "[ . 1 . 2]" 1
515 1 36 ALA HA 1 39 GLY H . . 4.180 4.047 3.695 4.186 0.006 18 0 "[ . 1 . 2]" 1
516 1 36 ALA HA 1 40 VAL H . . 5.500 5.373 4.940 5.505 0.005 9 0 "[ . 1 . 2]" 1
517 1 36 ALA MB 1 37 ILE HA . . 4.520 4.002 3.960 4.094 . 0 0 "[ . 1 . 2]" 1
518 1 36 ALA MB 1 37 ILE MG . . 3.760 2.934 2.855 3.019 . 0 0 "[ . 1 . 2]" 1
519 1 37 ILE H 1 37 ILE HB . . 3.740 3.691 3.683 3.721 . 0 0 "[ . 1 . 2]" 1
520 1 37 ILE H 1 37 ILE MD . . 4.620 3.740 3.700 3.807 . 0 0 "[ . 1 . 2]" 1
521 1 37 ILE H 1 37 ILE HG12 . . 4.100 2.129 2.027 2.343 . 0 0 "[ . 1 . 2]" 1
522 1 37 ILE H 1 37 ILE HG13 . . 3.600 2.635 2.370 2.789 . 0 0 "[ . 1 . 2]" 1
523 1 37 ILE H 1 37 ILE MG . . 3.910 2.800 2.689 3.006 . 0 0 "[ . 1 . 2]" 1
524 1 37 ILE H 1 38 LEU H . . 3.320 2.057 1.913 2.115 . 0 0 "[ . 1 . 2]" 1
525 1 37 ILE H 1 38 LEU MD1 . . 5.500 3.886 3.722 3.994 . 0 0 "[ . 1 . 2]" 1
526 1 37 ILE HA 1 37 ILE MG . . 3.390 2.325 2.271 2.363 . 0 0 "[ . 1 . 2]" 1
527 1 37 ILE HA 1 39 GLY H . . 4.350 3.744 3.561 4.257 . 0 0 "[ . 1 . 2]" 1
528 1 37 ILE HA 1 40 VAL H . . 4.750 4.162 3.964 4.437 . 0 0 "[ . 1 . 2]" 1
529 1 37 ILE HA 1 40 VAL HB . . 5.330 4.487 4.250 4.694 . 0 0 "[ . 1 . 2]" 1
530 1 37 ILE HA 1 40 VAL MG1 . . 4.230 3.129 2.631 3.397 . 0 0 "[ . 1 . 2]" 1
531 1 37 ILE HB 1 37 ILE MD . . 3.660 2.277 2.157 2.366 . 0 0 "[ . 1 . 2]" 1
532 1 37 ILE HB 1 38 LEU H . . 3.990 3.881 3.807 3.999 0.009 15 0 "[ . 1 . 2]" 1
533 1 37 ILE MD 1 38 LEU H . . 5.500 3.948 3.896 4.023 . 0 0 "[ . 1 . 2]" 1
534 1 37 ILE HG12 1 37 ILE MG . . 3.610 2.302 2.149 2.372 . 0 0 "[ . 1 . 2]" 1
535 1 37 ILE HG12 1 38 LEU H . . 5.500 3.126 2.947 3.476 . 0 0 "[ . 1 . 2]" 1
536 1 37 ILE HG12 1 38 LEU MD1 . . 4.940 3.204 3.136 3.276 . 0 0 "[ . 1 . 2]" 1
537 1 37 ILE HG13 1 38 LEU MD1 . . 3.530 1.915 1.884 1.967 . 0 0 "[ . 1 . 2]" 1
538 1 37 ILE HG13 1 39 GLY H . . 5.030 4.504 4.244 4.582 . 0 0 "[ . 1 . 2]" 1
539 1 37 ILE MG 1 38 LEU H . . 4.600 4.068 4.032 4.109 . 0 0 "[ . 1 . 2]" 1
540 1 38 LEU H 1 38 LEU HB2 . . 3.580 2.228 2.181 2.308 . 0 0 "[ . 1 . 2]" 1
541 1 38 LEU H 1 38 LEU HB3 . . 3.400 3.455 3.425 3.520 0.120 14 0 "[ . 1 . 2]" 1
542 1 38 LEU H 1 38 LEU MD1 . . 4.420 2.878 2.797 3.019 . 0 0 "[ . 1 . 2]" 1
543 1 38 LEU H 1 38 LEU MD2 . . 5.410 4.326 4.289 4.385 . 0 0 "[ . 1 . 2]" 1
544 1 38 LEU H 1 38 LEU HG . . 4.350 4.215 4.123 4.354 0.004 20 0 "[ . 1 . 2]" 1
545 1 38 LEU H 1 39 GLY H . . 3.490 2.461 2.038 2.615 . 0 0 "[ . 1 . 2]" 1
546 1 38 LEU H 1 40 VAL H . . 5.350 4.288 3.862 4.429 . 0 0 "[ . 1 . 2]" 1
547 1 38 LEU H 1 40 VAL MG1 . . 5.500 4.529 3.865 4.744 . 0 0 "[ . 1 . 2]" 1
548 1 38 LEU HA 1 38 LEU MD1 . . 4.190 2.724 2.598 2.887 . 0 0 "[ . 1 . 2]" 1
549 1 38 LEU HA 1 38 LEU HG . . 3.310 2.315 2.286 2.389 . 0 0 "[ . 1 . 2]" 1
550 1 38 LEU HA 1 40 VAL H . . 4.810 3.721 3.493 3.816 . 0 0 "[ . 1 . 2]" 1
551 1 38 LEU HA 1 40 VAL MG1 . . 5.460 3.607 3.535 3.643 . 0 0 "[ . 1 . 2]" 1
552 1 38 LEU HA 1 41 THR H . . 5.000 3.865 3.608 3.953 . 0 0 "[ . 1 . 2]" 1
553 1 38 LEU HA 1 42 LEU H . . 5.500 3.194 2.853 3.336 . 0 0 "[ . 1 . 2]" 1
554 1 38 LEU HA 1 42 LEU HB2 . . 3.260 2.199 1.987 2.338 . 0 0 "[ . 1 . 2]" 1
555 1 38 LEU HA 1 42 LEU MD1 . . 4.490 2.592 2.422 2.742 . 0 0 "[ . 1 . 2]" 1
556 1 38 LEU HB2 1 38 LEU MD1 . . 3.220 2.184 2.136 2.325 . 0 0 "[ . 1 . 2]" 1
557 1 38 LEU HB2 1 38 LEU MD2 . . 3.420 2.561 2.469 2.616 . 0 0 "[ . 1 . 2]" 1
558 1 38 LEU HB3 1 38 LEU MD2 . . 3.510 2.162 2.080 2.247 . 0 0 "[ . 1 . 2]" 1
559 1 38 LEU HB3 1 38 LEU HG . . 2.690 2.572 2.519 2.607 . 0 0 "[ . 1 . 2]" 1
560 1 38 LEU HB3 1 39 GLY H . . 5.300 4.076 3.729 4.173 . 0 0 "[ . 1 . 2]" 1
561 1 38 LEU HB3 1 40 VAL H . . 5.500 5.395 4.966 5.507 0.007 4 0 "[ . 1 . 2]" 1
562 1 38 LEU HB3 1 42 LEU H . . 4.650 4.617 4.440 4.668 0.018 15 0 "[ . 1 . 2]" 1
563 1 38 LEU HB3 1 42 LEU HA . . 5.260 5.274 5.262 5.295 0.035 11 0 "[ . 1 . 2]" 1
564 1 38 LEU HB3 1 43 PRO HD2 . . 5.500 4.670 4.632 4.737 . 0 0 "[ . 1 . 2]" 1
565 1 38 LEU HB3 1 43 PRO HG2 . . 5.500 5.462 5.383 5.590 0.090 7 0 "[ . 1 . 2]" 1
566 1 38 LEU MD1 1 39 GLY H . . 5.500 4.554 4.309 4.631 . 0 0 "[ . 1 . 2]" 1
567 1 38 LEU MD2 1 47 LEU H . . 5.500 4.147 3.698 4.321 . 0 0 "[ . 1 . 2]" 1
568 1 38 LEU MD2 1 47 LEU HA . . 4.790 3.590 3.056 3.877 . 0 0 "[ . 1 . 2]" 1
569 1 39 GLY H 1 40 VAL H . . 3.570 2.162 2.052 2.540 . 0 0 "[ . 1 . 2]" 1
570 1 39 GLY H 1 40 VAL HA . . 4.880 4.737 4.664 4.979 0.099 11 0 "[ . 1 . 2]" 1
571 1 39 GLY H 1 40 VAL HB . . 5.500 4.455 4.377 4.679 . 0 0 "[ . 1 . 2]" 1
572 1 39 GLY H 1 40 VAL MG1 . . 5.140 3.382 3.339 3.471 . 0 0 "[ . 1 . 2]" 1
573 1 40 VAL H 1 40 VAL HB . . 3.600 2.786 2.715 3.038 . 0 0 "[ . 1 . 2]" 1
574 1 40 VAL H 1 40 VAL MG1 . . 3.450 1.957 1.901 1.993 . 0 0 "[ . 1 . 2]" 1
575 1 40 VAL H 1 40 VAL MG2 . . 4.420 3.771 3.764 3.793 . 0 0 "[ . 1 . 2]" 1
576 1 40 VAL H 1 41 THR H . . 4.280 2.395 2.103 2.492 . 0 0 "[ . 1 . 2]" 1
577 1 40 VAL HA 1 40 VAL MG2 . . 3.300 2.397 2.390 2.414 . 0 0 "[ . 1 . 2]" 1
578 1 40 VAL HA 1 41 THR MG . . 5.500 4.747 4.675 4.968 . 0 0 "[ . 1 . 2]" 1
579 1 40 VAL HB 1 41 THR H . . 4.300 4.059 4.007 4.087 . 0 0 "[ . 1 . 2]" 1
580 1 40 VAL MG1 1 41 THR H . . 4.140 1.952 1.923 2.052 . 0 0 "[ . 1 . 2]" 1
581 1 40 VAL MG1 1 41 THR HA . . 5.500 4.001 3.841 4.060 . 0 0 "[ . 1 . 2]" 1
582 1 40 VAL MG1 1 41 THR HB . . 5.420 3.252 2.937 3.348 . 0 0 "[ . 1 . 2]" 1
583 1 40 VAL MG1 1 41 THR MG . . 3.930 2.002 1.938 2.155 . 0 0 "[ . 1 . 2]" 1
584 1 40 VAL MG2 1 41 THR H . . 3.870 3.562 3.427 3.611 . 0 0 "[ . 1 . 2]" 1
585 1 40 VAL MG2 1 41 THR HA . . 4.620 3.861 3.692 3.925 . 0 0 "[ . 1 . 2]" 1
586 1 40 VAL MG2 1 41 THR HB . . 4.720 3.240 3.197 3.262 . 0 0 "[ . 1 . 2]" 1
587 1 40 VAL MG2 1 41 THR MG . . 4.310 3.426 3.327 3.716 . 0 0 "[ . 1 . 2]" 1
588 1 40 VAL MG2 1 42 LEU H . . 5.500 5.060 5.011 5.072 . 0 0 "[ . 1 . 2]" 1
589 1 41 THR H 1 41 THR HB . . 3.610 3.363 3.163 3.428 . 0 0 "[ . 1 . 2]" 1
590 1 41 THR H 1 41 THR MG . . 4.210 2.136 2.013 2.197 . 0 0 "[ . 1 . 2]" 1
591 1 41 THR HA 1 42 LEU MD1 . . 5.500 5.024 4.999 5.048 . 0 0 "[ . 1 . 2]" 1
592 1 41 THR HB 1 42 LEU H . . 4.270 3.988 3.951 4.000 . 0 0 "[ . 1 . 2]" 1
593 1 41 THR HB 1 42 LEU MD1 . . 5.500 4.561 4.535 4.592 . 0 0 "[ . 1 . 2]" 1
594 1 41 THR MG 1 42 LEU H . . 3.770 2.021 1.997 2.125 . 0 0 "[ . 1 . 2]" 1
595 1 41 THR MG 1 42 LEU HA . . 4.100 3.485 3.392 3.523 . 0 0 "[ . 1 . 2]" 1
596 1 41 THR MG 1 42 LEU HB2 . . 3.650 3.267 3.188 3.314 . 0 0 "[ . 1 . 2]" 1
597 1 41 THR MG 1 42 LEU MD1 . . 3.660 1.953 1.936 1.979 . 0 0 "[ . 1 . 2]" 1
598 1 42 LEU H 1 42 LEU HB2 . . 3.630 2.165 2.134 2.184 . 0 0 "[ . 1 . 2]" 1
599 1 42 LEU H 1 42 LEU MD1 . . 4.620 2.356 2.299 2.541 . 0 0 "[ . 1 . 2]" 1
600 1 42 LEU H 1 42 LEU MD2 . . 5.500 4.279 4.267 4.335 . 0 0 "[ . 1 . 2]" 1
601 1 42 LEU H 1 43 PRO HD2 . . 5.390 4.730 4.710 4.736 . 0 0 "[ . 1 . 2]" 1
602 1 42 LEU H 1 43 PRO HD3 . . 5.500 5.092 5.087 5.109 . 0 0 "[ . 1 . 2]" 1
603 1 42 LEU HA 1 42 LEU MD1 . . 4.500 3.182 3.088 3.256 . 0 0 "[ . 1 . 2]" 1
604 1 42 LEU HA 1 42 LEU MD2 . . 4.440 3.510 3.461 3.558 . 0 0 "[ . 1 . 2]" 1
605 1 42 LEU HA 1 43 PRO HB3 . . 5.110 4.872 4.868 4.884 . 0 0 "[ . 1 . 2]" 1
606 1 42 LEU HA 1 43 PRO HD2 . . 3.370 2.515 2.500 2.560 . 0 0 "[ . 1 . 2]" 1
607 1 42 LEU HA 1 43 PRO HD3 . . 3.590 2.352 2.344 2.376 . 0 0 "[ . 1 . 2]" 1
608 1 42 LEU HA 1 43 PRO HG2 . . 5.500 4.607 4.595 4.645 . 0 0 "[ . 1 . 2]" 1
609 1 42 LEU HA 1 46 ALA MB . . 5.500 4.857 4.643 4.950 . 0 0 "[ . 1 . 2]" 1
610 1 42 LEU HB2 1 42 LEU MD1 . . 3.310 2.019 2.013 2.032 . 0 0 "[ . 1 . 2]" 1
611 1 42 LEU HB2 1 43 PRO HD2 . . 5.270 3.585 3.538 3.610 . 0 0 "[ . 1 . 2]" 1
612 1 42 LEU MD2 1 43 PRO HD2 . . 4.410 2.510 2.442 2.575 . 0 0 "[ . 1 . 2]" 1
613 1 42 LEU MD2 1 43 PRO HD3 . . 4.660 3.872 3.702 3.939 . 0 0 "[ . 1 . 2]" 1
614 1 43 PRO HA 1 44 ALA H . . 3.270 2.631 2.534 2.642 . 0 0 "[ . 1 . 2]" 1
615 1 43 PRO HA 1 44 ALA MB . . 5.500 3.986 3.954 4.055 . 0 0 "[ . 1 . 2]" 1
616 1 43 PRO HA 1 45 TRP H . . 4.920 4.468 4.377 4.761 . 0 0 "[ . 1 . 2]" 1
617 1 43 PRO HA 1 45 TRP HD1 . . 5.190 4.792 4.727 4.915 . 0 0 "[ . 1 . 2]" 1
618 1 43 PRO HA 1 45 TRP HE1 . . 5.500 5.108 4.926 5.155 . 0 0 "[ . 1 . 2]" 1
619 1 43 PRO HA 1 46 ALA MB . . 5.500 4.810 4.572 4.903 . 0 0 "[ . 1 . 2]" 1
620 1 43 PRO HB2 1 44 ALA HA . . 5.290 4.343 4.319 4.456 . 0 0 "[ . 1 . 2]" 1
621 1 43 PRO HB2 1 44 ALA MB . . 5.500 4.023 3.950 4.078 . 0 0 "[ . 1 . 2]" 1
622 1 43 PRO HB2 1 45 TRP H . . 5.060 2.502 2.383 2.873 . 0 0 "[ . 1 . 2]" 1
623 1 43 PRO HB2 1 45 TRP HD1 . . 4.380 2.476 2.442 2.578 . 0 0 "[ . 1 . 2]" 1
624 1 43 PRO HB2 1 45 TRP HE1 . . 4.420 2.992 2.736 3.038 . 0 0 "[ . 1 . 2]" 1
625 1 43 PRO HB2 1 45 TRP HZ2 . . 5.500 5.062 4.749 5.115 . 0 0 "[ . 1 . 2]" 1
626 1 43 PRO HB2 1 46 ALA H . . 5.500 2.962 2.918 3.000 . 0 0 "[ . 1 . 2]" 1
627 1 43 PRO HB2 1 46 ALA MB . . 5.500 3.594 3.500 3.630 . 0 0 "[ . 1 . 2]" 1
628 1 43 PRO HB3 1 45 TRP HD1 . . 5.500 3.372 3.306 3.653 . 0 0 "[ . 1 . 2]" 1
629 1 43 PRO HB3 1 45 TRP HE1 . . 4.710 2.907 2.779 2.995 . 0 0 "[ . 1 . 2]" 1
630 1 43 PRO HB3 1 45 TRP HZ2 . . 5.090 5.059 4.713 5.093 0.003 12 0 "[ . 1 . 2]" 1
631 1 43 PRO HD2 1 45 TRP HE1 . . 5.500 5.200 5.121 5.264 . 0 0 "[ . 1 . 2]" 1
632 1 43 PRO HD2 1 46 ALA MB . . 4.990 2.859 2.676 2.932 . 0 0 "[ . 1 . 2]" 1
633 1 43 PRO HD3 1 46 ALA H . . 5.500 5.470 5.377 5.502 0.002 9 0 "[ . 1 . 2]" 1
634 1 43 PRO HD3 1 46 ALA MB . . 5.060 4.063 3.902 4.131 . 0 0 "[ . 1 . 2]" 1
635 1 43 PRO HG2 1 44 ALA H . . 4.910 3.972 3.949 4.165 . 0 0 "[ . 1 . 2]" 1
636 1 43 PRO HG2 1 45 TRP H . . 4.580 3.976 3.860 4.318 . 0 0 "[ . 1 . 2]" 1
637 1 43 PRO HG2 1 45 TRP HD1 . . 4.470 4.230 4.172 4.327 . 0 0 "[ . 1 . 2]" 1
638 1 43 PRO HG2 1 45 TRP HE1 . . 4.570 3.570 3.456 3.657 . 0 0 "[ . 1 . 2]" 1
639 1 43 PRO HG2 1 45 TRP HZ2 . . 5.500 4.205 3.959 4.342 . 0 0 "[ . 1 . 2]" 1
640 1 43 PRO HG2 1 46 ALA H . . 5.230 2.532 2.447 2.588 . 0 0 "[ . 1 . 2]" 1
641 1 43 PRO HG2 1 46 ALA MB . . 3.510 1.943 1.911 1.986 . 0 0 "[ . 1 . 2]" 1
642 1 43 PRO HG3 1 45 TRP HD1 . . 5.500 4.136 4.064 4.396 . 0 0 "[ . 1 . 2]" 1
643 1 43 PRO HG3 1 45 TRP HE1 . . 5.110 2.526 2.439 2.627 . 0 0 "[ . 1 . 2]" 1
644 1 43 PRO HG3 1 45 TRP HH2 . . 5.500 5.104 4.748 5.205 . 0 0 "[ . 1 . 2]" 1
645 1 43 PRO HG3 1 45 TRP HZ2 . . 5.210 3.245 2.935 3.346 . 0 0 "[ . 1 . 2]" 1
646 1 43 PRO HG3 1 46 ALA H . . 5.500 3.979 3.874 4.091 . 0 0 "[ . 1 . 2]" 1
647 1 43 PRO HG3 1 46 ALA MB . . 5.500 3.292 3.173 3.382 . 0 0 "[ . 1 . 2]" 1
648 1 44 ALA H 1 44 ALA MB . . 3.390 2.243 2.185 2.306 . 0 0 "[ . 1 . 2]" 1
649 1 44 ALA H 1 45 TRP H . . 4.270 2.100 2.028 2.350 . 0 0 "[ . 1 . 2]" 1
650 1 44 ALA H 1 45 TRP HD1 . . 5.220 3.331 3.260 3.573 . 0 0 "[ . 1 . 2]" 1
651 1 44 ALA HA 1 46 ALA H . . 5.410 4.053 3.987 4.164 . 0 0 "[ . 1 . 2]" 1
652 1 44 ALA MB 1 45 TRP H . . 3.790 2.853 2.521 2.971 . 0 0 "[ . 1 . 2]" 1
653 1 44 ALA MB 1 45 TRP HB3 . . 5.500 4.236 4.089 4.298 . 0 0 "[ . 1 . 2]" 1
654 1 44 ALA MB 1 45 TRP HD1 . . 5.410 4.471 4.106 4.576 . 0 0 "[ . 1 . 2]" 1
655 1 44 ALA MB 1 46 ALA H . . 5.500 4.487 4.318 4.570 . 0 0 "[ . 1 . 2]" 1
656 1 45 TRP H 1 45 TRP HB3 . . 4.020 2.517 2.424 2.553 . 0 0 "[ . 1 . 2]" 1
657 1 45 TRP H 1 45 TRP HE1 . . 4.790 4.503 4.458 4.676 . 0 0 "[ . 1 . 2]" 1
658 1 45 TRP H 1 45 TRP HE3 . . 5.360 5.024 4.964 5.136 . 0 0 "[ . 1 . 2]" 1
659 1 45 TRP H 1 46 ALA H . . 4.380 2.577 2.492 2.751 . 0 0 "[ . 1 . 2]" 1
660 1 45 TRP H 1 46 ALA MB . . 4.800 4.150 4.061 4.313 . 0 0 "[ . 1 . 2]" 1
661 1 45 TRP H 1 47 LEU H . . 5.120 4.260 4.136 4.488 . 0 0 "[ . 1 . 2]" 1
662 1 45 TRP HA 1 45 TRP HD1 . . 4.570 4.529 4.439 4.565 . 0 0 "[ . 1 . 2]" 1
663 1 45 TRP HA 1 45 TRP HE3 . . 4.480 4.110 4.052 4.246 . 0 0 "[ . 1 . 2]" 1
664 1 45 TRP HA 1 47 LEU H . . 5.500 3.792 3.664 4.128 . 0 0 "[ . 1 . 2]" 1
665 1 45 TRP HA 1 48 ALA H . . 4.160 3.286 3.135 3.439 . 0 0 "[ . 1 . 2]" 1
666 1 45 TRP HA 1 48 ALA MB . . 3.700 3.182 2.691 3.337 . 0 0 "[ . 1 . 2]" 1
667 1 45 TRP HA 1 49 ALA H . . 5.500 4.693 4.340 5.187 . 0 0 "[ . 1 . 2]" 1
668 1 45 TRP HB2 1 45 TRP HE3 . . 3.980 2.650 2.589 2.682 . 0 0 "[ . 1 . 2]" 1
669 1 45 TRP HB2 1 45 TRP HZ3 . . 5.500 5.017 4.969 5.042 . 0 0 "[ . 1 . 2]" 1
670 1 45 TRP HB2 1 46 ALA H . . 5.500 3.935 3.867 3.992 . 0 0 "[ . 1 . 2]" 1
671 1 45 TRP HB2 1 48 ALA MB . . 5.500 3.932 3.704 4.116 . 0 0 "[ . 1 . 2]" 1
672 1 45 TRP HB3 1 45 TRP HD1 . . 3.690 2.621 2.606 2.655 . 0 0 "[ . 1 . 2]" 1
673 1 45 TRP HD1 1 46 ALA H . . 5.500 3.897 3.803 3.978 . 0 0 "[ . 1 . 2]" 1
674 1 45 TRP HD1 1 46 ALA MB . . 5.500 4.992 4.910 5.043 . 0 0 "[ . 1 . 2]" 1
675 1 45 TRP HE1 1 46 ALA MB . . 5.500 4.611 4.456 4.733 . 0 0 "[ . 1 . 2]" 1
676 1 45 TRP HE3 1 46 ALA H . . 4.820 3.796 3.714 3.882 . 0 0 "[ . 1 . 2]" 1
677 1 45 TRP HE3 1 46 ALA HA . . 3.520 2.818 2.701 2.920 . 0 0 "[ . 1 . 2]" 1
678 1 45 TRP HE3 1 46 ALA MB . . 5.430 4.147 4.011 4.267 . 0 0 "[ . 1 . 2]" 1
679 1 45 TRP HE3 1 48 ALA H . . 5.500 4.680 4.451 5.047 . 0 0 "[ . 1 . 2]" 1
680 1 45 TRP HE3 1 48 ALA MB . . 5.300 4.184 3.697 4.480 . 0 0 "[ . 1 . 2]" 1
681 1 45 TRP HE3 1 49 ALA H . . 5.380 3.672 3.290 4.093 . 0 0 "[ . 1 . 2]" 1
682 1 45 TRP HE3 1 49 ALA MB . . 4.410 2.576 2.105 3.288 . 0 0 "[ . 1 . 2]" 1
683 1 45 TRP HH2 1 46 ALA HA . . 5.500 4.345 4.233 4.585 . 0 0 "[ . 1 . 2]" 1
684 1 45 TRP HH2 1 46 ALA MB . . 5.250 4.119 3.899 4.343 . 0 0 "[ . 1 . 2]" 1
685 1 45 TRP HZ2 1 46 ALA MB . . 5.500 4.194 3.995 4.405 . 0 0 "[ . 1 . 2]" 1
686 1 45 TRP HZ3 1 46 ALA HA . . 4.410 3.171 3.030 3.385 . 0 0 "[ . 1 . 2]" 1
687 1 45 TRP HZ3 1 46 ALA MB . . 5.380 4.119 3.901 4.300 . 0 0 "[ . 1 . 2]" 1
688 1 45 TRP HZ3 1 49 ALA MB . . 5.210 2.381 1.972 2.874 . 0 0 "[ . 1 . 2]" 1
689 1 46 ALA H 1 47 LEU H . . 4.160 2.756 2.698 2.830 . 0 0 "[ . 1 . 2]" 1
690 1 46 ALA H 1 47 LEU HG . . 5.500 4.026 3.835 4.433 . 0 0 "[ . 1 . 2]" 1
691 1 46 ALA H 1 48 ALA H . . 5.500 4.353 4.111 4.522 . 0 0 "[ . 1 . 2]" 1
692 1 46 ALA H 1 49 ALA MB . . 5.500 4.641 4.292 5.044 . 0 0 "[ . 1 . 2]" 1
693 1 46 ALA HA 1 49 ALA H . . 4.240 3.285 3.074 3.418 . 0 0 "[ . 1 . 2]" 1
694 1 46 ALA HA 1 49 ALA MB . . 4.050 2.438 2.029 2.824 . 0 0 "[ . 1 . 2]" 1
695 1 46 ALA MB 1 47 LEU H . . 4.140 2.872 2.678 2.973 . 0 0 "[ . 1 . 2]" 1
696 1 46 ALA MB 1 47 LEU HA . . 4.240 3.802 3.698 3.873 . 0 0 "[ . 1 . 2]" 1
697 1 46 ALA MB 1 49 ALA H . . 5.500 4.434 4.240 4.558 . 0 0 "[ . 1 . 2]" 1
698 1 47 LEU H 1 47 LEU HB2 . . 3.790 2.670 2.529 2.734 . 0 0 "[ . 1 . 2]" 1
699 1 47 LEU H 1 47 LEU HB3 . . 3.790 3.582 3.572 3.593 . 0 0 "[ . 1 . 2]" 1
700 1 47 LEU H 1 47 LEU MD1 . . 5.080 3.529 3.329 3.707 . 0 0 "[ . 1 . 2]" 1
701 1 47 LEU H 1 47 LEU MD2 . . 5.350 2.962 2.676 3.408 . 0 0 "[ . 1 . 2]" 1
702 1 47 LEU H 1 47 LEU HG . . 3.710 1.990 1.947 2.183 . 0 0 "[ . 1 . 2]" 1
703 1 47 LEU H 1 48 ALA H . . 3.770 2.617 2.495 2.821 . 0 0 "[ . 1 . 2]" 1
704 1 47 LEU H 1 49 ALA H . . 5.500 3.916 3.792 4.129 . 0 0 "[ . 1 . 2]" 1
705 1 47 LEU HA 1 47 LEU MD2 . . 2.940 2.241 2.027 2.392 . 0 0 "[ . 1 . 2]" 1
706 1 47 LEU HA 1 47 LEU HG . . 3.690 3.277 3.066 3.390 . 0 0 "[ . 1 . 2]" 1
707 1 47 LEU HA 1 48 ALA HA . . 5.500 4.725 4.686 4.799 . 0 0 "[ . 1 . 2]" 1
708 1 47 LEU HA 1 50 ALA H . . 3.800 3.586 3.185 3.802 0.002 14 0 "[ . 1 . 2]" 1
709 1 47 LEU QB 1 47 LEU HG . . 2.490 2.363 2.314 2.432 . 0 0 "[ . 1 . 2]" 1
710 1 47 LEU QB 1 48 ALA H . . 3.940 2.620 2.427 2.757 . 0 0 "[ . 1 . 2]" 1
711 1 47 LEU MD1 1 48 ALA H . . 5.500 4.442 4.082 4.674 . 0 0 "[ . 1 . 2]" 1
712 1 47 LEU HG 1 48 ALA H . . 4.310 4.031 3.883 4.303 . 0 0 "[ . 1 . 2]" 1
713 1 48 ALA H 1 48 ALA MB . . 2.870 2.227 2.138 2.269 . 0 0 "[ . 1 . 2]" 1
714 1 48 ALA HA 1 51 GLY H . . 4.200 3.781 3.200 4.201 0.001 5 0 "[ . 1 . 2]" 1
715 1 49 ALA H 1 49 ALA MB . . 3.170 2.166 2.034 2.310 . 0 0 "[ . 1 . 2]" 1
716 1 49 ALA HA 1 52 ALA H . . 4.150 3.650 2.768 4.129 . 0 0 "[ . 1 . 2]" 1
717 1 49 ALA MB 1 50 ALA H . . 3.440 2.887 2.745 2.957 . 0 0 "[ . 1 . 2]" 1
718 1 50 ALA H 1 50 ALA MB . . 3.030 2.180 2.043 2.322 . 0 0 "[ . 1 . 2]" 1
719 1 51 GLY H 1 52 ALA H . . 3.730 2.660 2.050 3.194 . 0 0 "[ . 1 . 2]" 1
720 1 55 ALA HA 1 56 THR MG . . 4.790 3.678 3.418 3.904 . 0 0 "[ . 1 . 2]" 1
721 1 55 ALA HA 1 57 ALA H . . 4.770 4.096 3.337 4.493 . 0 0 "[ . 1 . 2]" 1
722 1 55 ALA HA 1 58 ALA H . . 3.820 3.698 3.093 3.918 0.098 15 0 "[ . 1 . 2]" 1
723 1 55 ALA MB 1 58 ALA H . . 5.500 2.925 2.520 3.336 . 0 0 "[ . 1 . 2]" 1
724 1 55 ALA MB 1 58 ALA HA . . 5.320 4.821 4.242 5.027 . 0 0 "[ . 1 . 2]" 1
725 1 56 THR H 1 56 THR HB . . 3.940 3.034 2.771 3.939 . 0 0 "[ . 1 . 2]" 1
726 1 56 THR H 1 56 THR MG . . 3.930 2.231 1.930 3.157 . 0 0 "[ . 1 . 2]" 1
727 1 56 THR H 1 57 ALA H . . 3.810 2.939 1.905 3.822 0.012 16 0 "[ . 1 . 2]" 1
728 1 56 THR HA 1 56 THR MG . . 3.610 3.090 2.473 3.207 . 0 0 "[ . 1 . 2]" 1
729 1 56 THR HB 1 57 ALA H . . 4.710 4.430 4.001 4.653 . 0 0 "[ . 1 . 2]" 1
730 1 56 THR MG 1 57 ALA H . . 4.530 3.412 2.045 4.337 . 0 0 "[ . 1 . 2]" 1
731 1 56 THR MG 1 58 ALA H . . 5.500 3.792 3.299 5.010 . 0 0 "[ . 1 . 2]" 1
732 1 57 ALA H 1 57 ALA MB . . 3.180 2.747 2.483 2.896 . 0 0 "[ . 1 . 2]" 1
733 1 57 ALA MB 1 58 ALA H . . 4.820 3.453 3.047 3.721 . 0 0 "[ . 1 . 2]" 1
734 1 58 ALA H 1 58 ALA MB . . 3.300 2.118 2.024 2.372 . 0 0 "[ . 1 . 2]" 1
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