NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
636230 |
6go0   |
34279 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6go0
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 341
_Distance_constraint_stats_list.Viol_count 855
_Distance_constraint_stats_list.Viol_total 757.153
_Distance_constraint_stats_list.Viol_max 0.580
_Distance_constraint_stats_list.Viol_rms 0.0223
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0056
_Distance_constraint_stats_list.Viol_average_violations_only 0.0443
_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 LYS 0.112 0.072 7 0 "[ . 1 . 2]"
1 2 LYS 0.761 0.178 14 0 "[ . 1 . 2]"
1 3 LYS 0.752 0.178 14 0 "[ . 1 . 2]"
1 4 LYS 1.261 0.365 12 0 "[ . 1 . 2]"
1 5 GLN 5.000 0.580 17 1 "[ . 1 . + 2]"
1 6 SER 4.177 0.580 17 1 "[ . 1 . + 2]"
1 7 TRP 1.265 0.041 17 0 "[ . 1 . 2]"
1 8 TYR 2.878 0.088 11 0 "[ . 1 . 2]"
1 9 ALA 2.445 0.088 11 0 "[ . 1 . 2]"
1 10 ALA 5.322 0.267 4 0 "[ . 1 . 2]"
1 11 ALA 2.320 0.136 2 0 "[ . 1 . 2]"
1 12 GLY 2.947 0.145 17 0 "[ . 1 . 2]"
1 13 ASP 3.272 0.094 19 0 "[ . 1 . 2]"
1 14 ALA 6.062 0.267 4 0 "[ . 1 . 2]"
1 15 ILE 6.301 0.160 18 0 "[ . 1 . 2]"
1 16 VAL 6.863 0.160 18 0 "[ . 1 . 2]"
1 17 SER 4.529 0.144 6 0 "[ . 1 . 2]"
1 18 PHE 3.196 0.144 6 0 "[ . 1 . 2]"
1 19 GLY 0.095 0.063 6 0 "[ . 1 . 2]"
1 20 GLU 3.029 0.101 11 0 "[ . 1 . 2]"
1 21 GLY 2.658 0.101 11 0 "[ . 1 . 2]"
1 22 PHE 2.167 0.132 15 0 "[ . 1 . 2]"
1 23 LEU 1.825 0.097 7 0 "[ . 1 . 2]"
1 24 ASN 2.302 0.132 15 0 "[ . 1 . 2]"
1 25 ALA 0.742 0.063 14 0 "[ . 1 . 2]"
1 26 TRP 1.222 0.084 7 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 LYS HA 1 3 LYS H . . 5.220 4.426 3.388 5.292 0.072 7 0 "[ . 1 . 2]" 1
2 1 1 LYS QB 1 2 LYS H . . 4.460 2.955 2.003 3.905 . 0 0 "[ . 1 . 2]" 1
3 1 2 LYS H 1 3 LYS H . . 4.500 3.121 1.780 4.190 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS HA 1 2 LYS QG . . 3.440 2.954 2.373 3.503 0.063 3 0 "[ . 1 . 2]" 1
5 1 2 LYS HA 1 3 LYS H . . 3.180 2.622 2.024 3.358 0.178 14 0 "[ . 1 . 2]" 1
6 1 2 LYS QB 1 3 LYS H . . 4.030 3.764 2.090 4.018 . 0 0 "[ . 1 . 2]" 1
7 1 2 LYS QG 1 3 LYS H . . 3.860 3.538 2.677 3.981 0.121 13 0 "[ . 1 . 2]" 1
8 1 3 LYS H 1 3 LYS QB . . 3.690 2.774 2.260 3.426 . 0 0 "[ . 1 . 2]" 1
9 1 4 LYS H 1 4 LYS QB . . 3.310 2.933 2.496 3.347 0.037 19 0 "[ . 1 . 2]" 1
10 1 4 LYS H 1 4 LYS QG . . 3.430 2.339 1.768 3.532 0.102 9 0 "[ . 1 . 2]" 1
11 1 4 LYS HA 1 5 GLN H . . 3.440 3.357 2.595 3.537 0.097 19 0 "[ . 1 . 2]" 1
12 1 4 LYS QB 1 4 LYS QE . . 2.810 2.116 1.844 3.175 0.365 12 0 "[ . 1 . 2]" 1
13 1 4 LYS QG 1 5 GLN QB . . 3.890 3.392 2.598 4.054 0.164 17 0 "[ . 1 . 2]" 1
14 1 4 LYS QG 1 5 GLN QG . . 3.250 2.250 1.866 3.106 . 0 0 "[ . 1 . 2]" 1
15 1 5 GLN H 1 5 GLN QB . . 3.300 2.749 2.356 3.336 0.036 19 0 "[ . 1 . 2]" 1
16 1 5 GLN H 1 5 GLN HG2 . . 4.450 3.693 2.230 4.415 . 0 0 "[ . 1 . 2]" 1
17 1 5 GLN H 1 5 GLN HG3 . . 4.450 3.200 2.732 3.500 . 0 0 "[ . 1 . 2]" 1
18 1 5 GLN H 1 6 SER H . . 4.110 4.140 3.983 4.238 0.128 17 0 "[ . 1 . 2]" 1
19 1 5 GLN H 1 6 SER HA . . 4.640 4.711 4.242 5.220 0.580 17 1 "[ . 1 . + 2]" 1
20 1 5 GLN HA 1 5 GLN QG . . 3.740 2.726 2.360 3.382 . 0 0 "[ . 1 . 2]" 1
21 1 5 GLN HA 1 6 SER H . . 2.950 2.175 1.976 2.560 . 0 0 "[ . 1 . 2]" 1
22 1 5 GLN HA 1 9 ALA MB . . 4.060 2.887 2.071 4.092 0.032 18 0 "[ . 1 . 2]" 1
23 1 5 GLN QB 1 6 SER H . . 3.820 2.995 2.174 3.583 . 0 0 "[ . 1 . 2]" 1
24 1 5 GLN QB 1 9 ALA MB . . 3.200 2.135 1.833 2.387 . 0 0 "[ . 1 . 2]" 1
25 1 5 GLN HB2 1 6 SER H . . 4.530 3.709 2.191 4.420 . 0 0 "[ . 1 . 2]" 1
26 1 5 GLN HB2 1 9 ALA MB . . 3.650 3.152 1.845 3.712 0.062 13 0 "[ . 1 . 2]" 1
27 1 5 GLN HB3 1 6 SER H . . 4.530 3.456 2.629 4.243 . 0 0 "[ . 1 . 2]" 1
28 1 5 GLN HB3 1 9 ALA MB . . 3.650 2.557 1.996 3.693 0.043 18 0 "[ . 1 . 2]" 1
29 1 5 GLN QE 1 9 ALA MB . . 3.960 3.035 2.005 3.973 0.013 16 0 "[ . 1 . 2]" 1
30 1 5 GLN QE 1 10 ALA HA . . 4.100 2.575 1.782 3.553 . 0 0 "[ . 1 . 2]" 1
31 1 5 GLN QE 1 10 ALA MB . . 4.810 3.054 2.160 4.534 . 0 0 "[ . 1 . 2]" 1
32 1 5 GLN HE21 1 10 ALA HA . . 4.870 2.857 1.812 4.535 . 0 0 "[ . 1 . 2]" 1
33 1 5 GLN HE22 1 10 ALA HA . . 4.870 3.108 2.313 4.237 . 0 0 "[ . 1 . 2]" 1
34 1 5 GLN QG 1 6 SER H . . 4.350 3.942 3.143 4.304 . 0 0 "[ . 1 . 2]" 1
35 1 5 GLN QG 1 9 ALA MB . . 2.840 2.790 2.486 2.928 0.088 17 0 "[ . 1 . 2]" 1
36 1 6 SER H 1 6 SER HB2 . . 3.890 2.592 2.462 3.557 . 0 0 "[ . 1 . 2]" 1
37 1 6 SER H 1 6 SER QB . . 3.350 2.441 2.233 2.716 . 0 0 "[ . 1 . 2]" 1
38 1 6 SER H 1 6 SER HB3 . . 3.890 3.300 2.476 3.629 . 0 0 "[ . 1 . 2]" 1
39 1 6 SER H 1 7 TRP H . . 4.780 4.546 4.416 4.646 . 0 0 "[ . 1 . 2]" 1
40 1 6 SER H 1 9 ALA H . . 4.770 3.783 3.390 4.278 . 0 0 "[ . 1 . 2]" 1
41 1 6 SER H 1 9 ALA MB . . 3.810 2.280 1.878 2.796 . 0 0 "[ . 1 . 2]" 1
42 1 6 SER HA 1 7 TRP H . . 3.240 2.495 2.244 2.612 . 0 0 "[ . 1 . 2]" 1
43 1 6 SER HA 1 7 TRP HD1 . . 4.450 4.293 3.810 4.467 0.017 1 0 "[ . 1 . 2]" 1
44 1 6 SER HA 1 8 TYR H . . 4.540 4.531 4.186 4.597 0.057 6 0 "[ . 1 . 2]" 1
45 1 6 SER HA 1 9 ALA MB . . 4.420 4.123 3.910 4.336 . 0 0 "[ . 1 . 2]" 1
46 1 6 SER QB 1 7 TRP H . . 3.520 2.537 2.272 3.164 . 0 0 "[ . 1 . 2]" 1
47 1 6 SER QB 1 8 TYR H . . 3.880 2.941 2.695 3.052 . 0 0 "[ . 1 . 2]" 1
48 1 6 SER QB 1 8 TYR QD . . 3.850 3.316 2.916 3.558 . 0 0 "[ . 1 . 2]" 1
49 1 6 SER QB 1 8 TYR QE . . 4.130 2.881 2.656 3.193 . 0 0 "[ . 1 . 2]" 1
50 1 6 SER QB 1 9 ALA H . . 4.180 2.888 2.616 3.345 . 0 0 "[ . 1 . 2]" 1
51 1 6 SER HB2 1 7 TRP H . . 4.140 3.439 2.717 3.766 . 0 0 "[ . 1 . 2]" 1
52 1 6 SER HB2 1 7 TRP HD1 . . 5.500 4.824 3.862 5.276 . 0 0 "[ . 1 . 2]" 1
53 1 6 SER HB2 1 8 TYR H . . 4.470 3.471 2.719 4.525 0.055 3 0 "[ . 1 . 2]" 1
54 1 6 SER HB2 1 8 TYR QD . . 4.730 3.842 2.958 4.737 0.007 14 0 "[ . 1 . 2]" 1
55 1 6 SER HB2 1 8 TYR QE . . 4.800 3.325 2.864 3.848 . 0 0 "[ . 1 . 2]" 1
56 1 6 SER HB2 1 9 ALA H . . 4.830 3.268 2.650 4.801 . 0 0 "[ . 1 . 2]" 1
57 1 6 SER HB2 1 9 ALA MB . . 4.320 3.173 2.530 4.328 0.008 7 0 "[ . 1 . 2]" 1
58 1 6 SER HB3 1 7 TRP H . . 4.140 2.673 2.314 3.825 . 0 0 "[ . 1 . 2]" 1
59 1 6 SER HB3 1 7 TRP HD1 . . 5.500 3.760 3.038 4.989 . 0 0 "[ . 1 . 2]" 1
60 1 6 SER HB3 1 8 TYR H . . 4.470 3.377 2.945 4.407 . 0 0 "[ . 1 . 2]" 1
61 1 6 SER HB3 1 8 TYR QD . . 4.730 3.762 3.422 4.421 . 0 0 "[ . 1 . 2]" 1
62 1 6 SER HB3 1 8 TYR QE . . 4.800 3.190 2.917 3.473 . 0 0 "[ . 1 . 2]" 1
63 1 6 SER HB3 1 9 ALA H . . 4.830 3.891 2.884 4.476 . 0 0 "[ . 1 . 2]" 1
64 1 6 SER HB3 1 9 ALA MB . . 4.320 4.016 2.921 4.353 0.033 19 0 "[ . 1 . 2]" 1
65 1 7 TRP H 1 7 TRP HB2 . . 3.750 3.614 3.583 3.648 . 0 0 "[ . 1 . 2]" 1
66 1 7 TRP H 1 7 TRP HB3 . . 3.530 2.595 2.480 2.730 . 0 0 "[ . 1 . 2]" 1
67 1 7 TRP H 1 7 TRP HD1 . . 3.810 2.330 2.184 2.476 . 0 0 "[ . 1 . 2]" 1
68 1 7 TRP H 1 7 TRP HE3 . . 5.180 5.162 4.963 5.207 0.027 6 0 "[ . 1 . 2]" 1
69 1 7 TRP H 1 8 TYR H . . 3.760 2.836 2.588 2.963 . 0 0 "[ . 1 . 2]" 1
70 1 7 TRP H 1 8 TYR QD . . 4.370 4.234 4.057 4.391 0.021 16 0 "[ . 1 . 2]" 1
71 1 7 TRP H 1 9 ALA MB . . 5.110 4.762 4.605 4.857 . 0 0 "[ . 1 . 2]" 1
72 1 7 TRP HA 1 7 TRP HD1 . . 4.570 4.365 4.293 4.432 . 0 0 "[ . 1 . 2]" 1
73 1 7 TRP HA 1 8 TYR H . . 3.460 3.485 3.473 3.499 0.039 19 0 "[ . 1 . 2]" 1
74 1 7 TRP HA 1 9 ALA H . . 4.850 4.154 3.800 4.364 . 0 0 "[ . 1 . 2]" 1
75 1 7 TRP HA 1 10 ALA H . . 4.130 3.628 3.518 3.795 . 0 0 "[ . 1 . 2]" 1
76 1 7 TRP HA 1 11 ALA H . . 4.250 3.953 3.762 4.221 . 0 0 "[ . 1 . 2]" 1
77 1 7 TRP HB2 1 7 TRP HD1 . . 3.830 3.820 3.789 3.844 0.014 10 0 "[ . 1 . 2]" 1
78 1 7 TRP HB2 1 7 TRP HE3 . . 3.600 2.546 2.474 2.588 . 0 0 "[ . 1 . 2]" 1
79 1 7 TRP HB2 1 8 TYR H . . 4.320 3.685 3.604 3.741 . 0 0 "[ . 1 . 2]" 1
80 1 7 TRP HB3 1 7 TRP HD1 . . 3.830 2.693 2.655 2.727 . 0 0 "[ . 1 . 2]" 1
81 1 7 TRP HB3 1 8 TYR H . . 4.210 4.000 3.959 4.056 . 0 0 "[ . 1 . 2]" 1
82 1 7 TRP HD1 1 8 TYR H . . 4.250 3.885 3.731 4.051 . 0 0 "[ . 1 . 2]" 1
83 1 7 TRP HE1 1 8 TYR H . . 5.500 4.503 4.376 4.667 . 0 0 "[ . 1 . 2]" 1
84 1 7 TRP HE1 1 8 TYR QD . . 4.980 3.191 2.925 3.533 . 0 0 "[ . 1 . 2]" 1
85 1 7 TRP HE1 1 8 TYR QE . . 5.500 3.646 3.122 4.235 . 0 0 "[ . 1 . 2]" 1
86 1 7 TRP HE3 1 8 TYR H . . 4.010 3.670 3.553 3.794 . 0 0 "[ . 1 . 2]" 1
87 1 7 TRP HE3 1 8 TYR HA . . 3.680 3.069 2.921 3.219 . 0 0 "[ . 1 . 2]" 1
88 1 7 TRP HE3 1 8 TYR QD . . 4.570 4.409 4.266 4.493 . 0 0 "[ . 1 . 2]" 1
89 1 7 TRP HE3 1 11 ALA MB . . 3.980 3.413 2.906 3.731 . 0 0 "[ . 1 . 2]" 1
90 1 7 TRP HH2 1 8 TYR QD . . 4.750 4.271 4.071 4.415 . 0 0 "[ . 1 . 2]" 1
91 1 7 TRP HZ2 1 8 TYR QD . . 3.560 3.312 3.071 3.528 . 0 0 "[ . 1 . 2]" 1
92 1 7 TRP HZ3 1 8 TYR HA . . 4.080 3.942 3.793 4.101 0.021 14 0 "[ . 1 . 2]" 1
93 1 7 TRP HZ3 1 8 TYR QD . . 4.710 4.703 4.533 4.751 0.041 17 0 "[ . 1 . 2]" 1
94 1 7 TRP HZ3 1 11 ALA MB . . 4.470 4.276 3.749 4.506 0.036 2 0 "[ . 1 . 2]" 1
95 1 8 TYR H 1 8 TYR HB2 . . 3.690 3.663 3.623 3.695 0.005 18 0 "[ . 1 . 2]" 1
96 1 8 TYR H 1 8 TYR HB3 . . 3.690 2.816 2.728 2.895 . 0 0 "[ . 1 . 2]" 1
97 1 8 TYR H 1 8 TYR QD . . 2.980 2.472 2.321 2.674 . 0 0 "[ . 1 . 2]" 1
98 1 8 TYR H 1 9 ALA H . . 3.270 2.427 2.362 2.496 . 0 0 "[ . 1 . 2]" 1
99 1 8 TYR H 1 10 ALA H . . 4.600 4.094 3.878 4.474 . 0 0 "[ . 1 . 2]" 1
100 1 8 TYR H 1 11 ALA MB . . 5.180 4.508 4.299 4.726 . 0 0 "[ . 1 . 2]" 1
101 1 8 TYR HA 1 8 TYR QD . . 3.840 3.749 3.726 3.766 . 0 0 "[ . 1 . 2]" 1
102 1 8 TYR HA 1 9 ALA H . . 3.290 3.352 3.299 3.378 0.088 11 0 "[ . 1 . 2]" 1
103 1 8 TYR HA 1 11 ALA H . . 3.870 3.239 3.046 3.522 . 0 0 "[ . 1 . 2]" 1
104 1 8 TYR HA 1 11 ALA MB . . 3.420 2.305 2.001 2.597 . 0 0 "[ . 1 . 2]" 1
105 1 8 TYR HA 1 12 GLY H . . 5.220 3.658 3.175 4.585 . 0 0 "[ . 1 . 2]" 1
106 1 8 TYR QB 1 9 ALA H . . 3.740 3.579 3.420 3.762 0.022 7 0 "[ . 1 . 2]" 1
107 1 8 TYR HB2 1 9 ALA H . . 4.330 3.910 3.689 4.128 . 0 0 "[ . 1 . 2]" 1
108 1 8 TYR HB3 1 9 ALA H . . 4.330 4.153 4.038 4.334 0.004 7 0 "[ . 1 . 2]" 1
109 1 8 TYR QD 1 9 ALA H . . 4.350 3.268 2.853 3.560 . 0 0 "[ . 1 . 2]" 1
110 1 8 TYR QD 1 9 ALA HA . . 3.960 3.246 3.046 3.440 . 0 0 "[ . 1 . 2]" 1
111 1 8 TYR QD 1 9 ALA MB . . 4.330 3.450 2.914 3.971 . 0 0 "[ . 1 . 2]" 1
112 1 8 TYR QE 1 9 ALA HA . . 4.560 4.523 4.257 4.599 0.039 3 0 "[ . 1 . 2]" 1
113 1 8 TYR QE 1 9 ALA MB . . 4.300 3.510 3.004 4.131 . 0 0 "[ . 1 . 2]" 1
114 1 9 ALA H 1 9 ALA MB . . 3.020 2.268 2.225 2.294 . 0 0 "[ . 1 . 2]" 1
115 1 9 ALA H 1 10 ALA H . . 3.470 2.450 2.331 2.578 . 0 0 "[ . 1 . 2]" 1
116 1 9 ALA H 1 10 ALA HA . . 5.500 5.076 4.978 5.173 . 0 0 "[ . 1 . 2]" 1
117 1 9 ALA H 1 11 ALA H . . 4.500 3.878 3.769 4.036 . 0 0 "[ . 1 . 2]" 1
118 1 9 ALA HA 1 12 GLY H . . 4.440 3.734 3.448 4.084 . 0 0 "[ . 1 . 2]" 1
119 1 9 ALA MB 1 10 ALA H . . 3.240 2.530 2.349 2.679 . 0 0 "[ . 1 . 2]" 1
120 1 10 ALA H 1 10 ALA HA . . 2.880 2.813 2.764 2.857 . 0 0 "[ . 1 . 2]" 1
121 1 10 ALA H 1 10 ALA MB . . 3.390 2.185 2.145 2.208 . 0 0 "[ . 1 . 2]" 1
122 1 10 ALA H 1 11 ALA H . . 3.410 2.548 2.447 2.635 . 0 0 "[ . 1 . 2]" 1
123 1 10 ALA H 1 11 ALA MB . . 4.300 4.218 4.118 4.316 0.016 1 0 "[ . 1 . 2]" 1
124 1 10 ALA H 1 14 ALA MB . . 5.060 5.228 5.147 5.327 0.267 4 0 "[ . 1 . 2]" 1
125 1 10 ALA HA 1 11 ALA H . . 3.520 3.545 3.533 3.567 0.047 6 0 "[ . 1 . 2]" 1
126 1 10 ALA HA 1 13 ASP HB2 . . 4.230 4.254 4.155 4.286 0.056 14 0 "[ . 1 . 2]" 1
127 1 10 ALA HA 1 13 ASP QB . . 3.600 3.040 2.666 3.343 . 0 0 "[ . 1 . 2]" 1
128 1 10 ALA HA 1 13 ASP HB3 . . 4.230 3.121 2.698 3.489 . 0 0 "[ . 1 . 2]" 1
129 1 10 ALA HA 1 14 ALA H . . 4.030 3.534 3.159 3.719 . 0 0 "[ . 1 . 2]" 1
130 1 10 ALA HA 1 14 ALA MB . . 3.500 3.492 3.228 3.593 0.093 3 0 "[ . 1 . 2]" 1
131 1 10 ALA MB 1 11 ALA H . . 3.630 2.315 2.197 2.501 . 0 0 "[ . 1 . 2]" 1
132 1 10 ALA MB 1 12 GLY H . . 4.510 4.485 4.396 4.550 0.040 13 0 "[ . 1 . 2]" 1
133 1 10 ALA MB 1 13 ASP H . . 5.500 4.756 4.625 4.889 . 0 0 "[ . 1 . 2]" 1
134 1 10 ALA MB 1 13 ASP QB . . 5.210 4.329 4.023 4.500 . 0 0 "[ . 1 . 2]" 1
135 1 11 ALA H 1 11 ALA MB . . 3.100 2.239 2.202 2.267 . 0 0 "[ . 1 . 2]" 1
136 1 11 ALA H 1 12 GLY H . . 3.400 2.857 2.798 2.907 . 0 0 "[ . 1 . 2]" 1
137 1 11 ALA H 1 14 ALA MB . . 4.650 4.097 3.893 4.325 . 0 0 "[ . 1 . 2]" 1
138 1 11 ALA HA 1 12 GLY H . . 3.480 3.516 3.502 3.530 0.050 10 0 "[ . 1 . 2]" 1
139 1 11 ALA HA 1 14 ALA MB . . 3.150 2.517 2.132 3.064 . 0 0 "[ . 1 . 2]" 1
140 1 11 ALA HA 1 15 ILE MG . . 5.500 5.498 5.277 5.567 0.067 19 0 "[ . 1 . 2]" 1
141 1 11 ALA MB 1 12 GLY H . . 3.430 2.531 2.402 2.725 . 0 0 "[ . 1 . 2]" 1
142 1 11 ALA MB 1 14 ALA H . . 5.470 4.852 4.706 5.068 . 0 0 "[ . 1 . 2]" 1
143 1 11 ALA MB 1 14 ALA MB . . 4.200 3.924 3.630 4.336 0.136 2 0 "[ . 1 . 2]" 1
144 1 11 ALA MB 1 15 ILE MD . . 3.480 2.566 2.324 2.781 . 0 0 "[ . 1 . 2]" 1
145 1 11 ALA MB 1 15 ILE MG . . 5.050 4.942 4.708 5.096 0.046 6 0 "[ . 1 . 2]" 1
146 1 12 GLY H 1 14 ALA MB . . 4.910 4.604 4.464 4.813 . 0 0 "[ . 1 . 2]" 1
147 1 12 GLY H 1 15 ILE MD . . 5.140 4.695 4.536 4.899 . 0 0 "[ . 1 . 2]" 1
148 1 12 GLY H 1 16 VAL MG2 . . 5.500 5.584 5.441 5.645 0.145 17 0 "[ . 1 . 2]" 1
149 1 12 GLY HA2 1 13 ASP H . . 3.510 3.521 3.481 3.541 0.031 9 0 "[ . 1 . 2]" 1
150 1 12 GLY HA2 1 15 ILE H . . 4.280 4.120 3.926 4.298 0.018 6 0 "[ . 1 . 2]" 1
151 1 12 GLY HA2 1 15 ILE MD . . 4.000 3.839 3.515 4.041 0.041 3 0 "[ . 1 . 2]" 1
152 1 12 GLY HA3 1 13 ASP H . . 3.330 2.647 2.561 2.749 . 0 0 "[ . 1 . 2]" 1
153 1 12 GLY HA3 1 16 VAL MG2 . . 4.420 4.226 3.925 4.428 0.008 17 0 "[ . 1 . 2]" 1
154 1 13 ASP H 1 13 ASP HB2 . . 3.480 2.570 2.387 2.759 . 0 0 "[ . 1 . 2]" 1
155 1 13 ASP H 1 13 ASP QB . . 3.020 2.251 2.148 2.326 . 0 0 "[ . 1 . 2]" 1
156 1 13 ASP H 1 13 ASP HB3 . . 3.480 2.502 2.288 2.659 . 0 0 "[ . 1 . 2]" 1
157 1 13 ASP H 1 14 ALA H . . 3.400 2.484 2.349 2.623 . 0 0 "[ . 1 . 2]" 1
158 1 13 ASP H 1 14 ALA HA . . 5.410 5.149 5.006 5.286 . 0 0 "[ . 1 . 2]" 1
159 1 13 ASP H 1 14 ALA MB . . 4.200 4.078 3.906 4.228 0.028 2 0 "[ . 1 . 2]" 1
160 1 13 ASP H 1 15 ILE H . . 4.280 4.190 4.100 4.275 . 0 0 "[ . 1 . 2]" 1
161 1 13 ASP H 1 16 VAL MG2 . . 5.170 4.674 4.379 4.861 . 0 0 "[ . 1 . 2]" 1
162 1 13 ASP HA 1 14 ALA H . . 3.330 3.411 3.397 3.424 0.094 19 0 "[ . 1 . 2]" 1
163 1 13 ASP HA 1 15 ILE H . . 4.460 4.493 4.460 4.523 0.063 1 0 "[ . 1 . 2]" 1
164 1 13 ASP HA 1 16 VAL H . . 4.420 3.832 3.645 4.013 . 0 0 "[ . 1 . 2]" 1
165 1 13 ASP HA 1 16 VAL HB . . 3.730 2.958 2.628 3.152 . 0 0 "[ . 1 . 2]" 1
166 1 13 ASP HA 1 16 VAL MG1 . . 4.410 4.264 3.946 4.431 0.021 1 0 "[ . 1 . 2]" 1
167 1 13 ASP HA 1 16 VAL MG2 . . 3.960 3.446 3.067 3.971 0.011 1 0 "[ . 1 . 2]" 1
168 1 13 ASP HA 1 17 SER H . . 4.180 4.012 3.797 4.194 0.014 13 0 "[ . 1 . 2]" 1
169 1 13 ASP QB 1 14 ALA H . . 3.270 2.338 2.222 2.460 . 0 0 "[ . 1 . 2]" 1
170 1 13 ASP QB 1 14 ALA MB . . 5.130 3.584 3.467 3.724 . 0 0 "[ . 1 . 2]" 1
171 1 13 ASP HB2 1 14 ALA H . . 3.780 3.660 3.530 3.799 0.019 1 0 "[ . 1 . 2]" 1
172 1 13 ASP HB3 1 14 ALA H . . 3.780 2.365 2.244 2.491 . 0 0 "[ . 1 . 2]" 1
173 1 14 ALA H 1 14 ALA MB . . 3.090 2.180 2.124 2.230 . 0 0 "[ . 1 . 2]" 1
174 1 14 ALA H 1 15 ILE H . . 3.490 2.795 2.671 2.871 . 0 0 "[ . 1 . 2]" 1
175 1 14 ALA H 1 15 ILE HB . . 5.160 5.082 4.953 5.188 0.028 17 0 "[ . 1 . 2]" 1
176 1 14 ALA H 1 16 VAL H . . 4.600 4.218 4.067 4.291 . 0 0 "[ . 1 . 2]" 1
177 1 14 ALA H 1 16 VAL HB . . 5.500 5.233 4.948 5.375 . 0 0 "[ . 1 . 2]" 1
178 1 14 ALA H 1 16 VAL MG2 . . 5.500 5.076 4.918 5.347 . 0 0 "[ . 1 . 2]" 1
179 1 14 ALA H 1 17 SER H . . 5.440 4.669 4.560 4.823 . 0 0 "[ . 1 . 2]" 1
180 1 14 ALA HA 1 17 SER QB . . 3.330 2.783 2.451 3.125 . 0 0 "[ . 1 . 2]" 1
181 1 14 ALA HA 1 18 PHE H . . 5.290 4.122 3.963 4.288 . 0 0 "[ . 1 . 2]" 1
182 1 14 ALA HA 1 18 PHE QD . . 5.490 5.177 4.087 5.505 0.015 7 0 "[ . 1 . 2]" 1
183 1 14 ALA MB 1 15 ILE H . . 3.560 2.522 2.439 2.625 . 0 0 "[ . 1 . 2]" 1
184 1 14 ALA MB 1 15 ILE HA . . 4.280 3.819 3.755 3.872 . 0 0 "[ . 1 . 2]" 1
185 1 14 ALA MB 1 15 ILE MD . . 4.420 4.164 4.023 4.339 . 0 0 "[ . 1 . 2]" 1
186 1 14 ALA MB 1 15 ILE MG . . 5.060 4.901 4.830 5.005 . 0 0 "[ . 1 . 2]" 1
187 1 14 ALA MB 1 16 VAL H . . 5.210 4.496 4.432 4.564 . 0 0 "[ . 1 . 2]" 1
188 1 14 ALA MB 1 17 SER H . . 4.890 4.737 4.642 4.838 . 0 0 "[ . 1 . 2]" 1
189 1 14 ALA MB 1 17 SER QB . . 4.420 4.203 3.936 4.430 0.010 1 0 "[ . 1 . 2]" 1
190 1 14 ALA MB 1 18 PHE QD . . 4.920 4.049 3.158 4.368 . 0 0 "[ . 1 . 2]" 1
191 1 15 ILE H 1 15 ILE HB . . 3.250 2.489 2.445 2.530 . 0 0 "[ . 1 . 2]" 1
192 1 15 ILE H 1 15 ILE MD . . 3.990 3.570 3.490 3.654 . 0 0 "[ . 1 . 2]" 1
193 1 15 ILE H 1 15 ILE HG12 . . 3.910 3.638 3.577 3.750 . 0 0 "[ . 1 . 2]" 1
194 1 15 ILE H 1 15 ILE QG . . 3.260 2.309 2.236 2.419 . 0 0 "[ . 1 . 2]" 1
195 1 15 ILE H 1 15 ILE HG13 . . 3.910 2.335 2.258 2.449 . 0 0 "[ . 1 . 2]" 1
196 1 15 ILE H 1 15 ILE MG . . 3.830 3.796 3.770 3.819 . 0 0 "[ . 1 . 2]" 1
197 1 15 ILE H 1 16 VAL H . . 3.430 2.460 2.421 2.499 . 0 0 "[ . 1 . 2]" 1
198 1 15 ILE H 1 16 VAL HB . . 4.880 4.707 4.619 4.807 . 0 0 "[ . 1 . 2]" 1
199 1 15 ILE H 1 16 VAL MG2 . . 4.420 4.033 3.874 4.219 . 0 0 "[ . 1 . 2]" 1
200 1 15 ILE H 1 18 PHE QD . . 5.500 5.370 4.427 5.522 0.022 1 0 "[ . 1 . 2]" 1
201 1 15 ILE HA 1 15 ILE MD . . 3.830 3.799 3.753 3.829 . 0 0 "[ . 1 . 2]" 1
202 1 15 ILE HA 1 15 ILE HG12 . . 3.570 2.536 2.457 2.572 . 0 0 "[ . 1 . 2]" 1
203 1 15 ILE HA 1 15 ILE QG . . 3.090 2.384 2.332 2.415 . 0 0 "[ . 1 . 2]" 1
204 1 15 ILE HA 1 15 ILE HG13 . . 3.570 2.900 2.845 2.955 . 0 0 "[ . 1 . 2]" 1
205 1 15 ILE HA 1 15 ILE MG . . 3.150 2.466 2.408 2.516 . 0 0 "[ . 1 . 2]" 1
206 1 15 ILE HA 1 16 VAL H . . 3.400 3.438 3.422 3.457 0.057 9 0 "[ . 1 . 2]" 1
207 1 15 ILE HA 1 17 SER H . . 4.250 4.289 4.162 4.329 0.079 8 0 "[ . 1 . 2]" 1
208 1 15 ILE HA 1 18 PHE H . . 3.590 3.136 2.977 3.393 . 0 0 "[ . 1 . 2]" 1
209 1 15 ILE HA 1 18 PHE HB2 . . 3.620 2.299 2.089 2.652 . 0 0 "[ . 1 . 2]" 1
210 1 15 ILE HA 1 18 PHE HB3 . . 4.260 2.754 2.460 3.800 . 0 0 "[ . 1 . 2]" 1
211 1 15 ILE HA 1 18 PHE QD . . 4.110 3.395 2.759 3.589 . 0 0 "[ . 1 . 2]" 1
212 1 15 ILE HB 1 15 ILE MD . . 3.250 2.316 2.276 2.362 . 0 0 "[ . 1 . 2]" 1
213 1 15 ILE HB 1 16 VAL H . . 3.560 2.673 2.582 2.767 . 0 0 "[ . 1 . 2]" 1
214 1 15 ILE HB 1 16 VAL HA . . 4.480 4.427 4.301 4.499 0.019 13 0 "[ . 1 . 2]" 1
215 1 15 ILE HB 1 16 VAL MG2 . . 3.730 3.476 3.163 3.745 0.015 19 0 "[ . 1 . 2]" 1
216 1 15 ILE MD 1 15 ILE MG . . 2.600 1.922 1.854 1.977 . 0 0 "[ . 1 . 2]" 1
217 1 15 ILE MD 1 16 VAL H . . 4.430 4.538 4.500 4.590 0.160 18 0 "[ . 1 . 2]" 1
218 1 15 ILE MD 1 18 PHE QD . . 5.500 5.538 5.472 5.583 0.083 15 0 "[ . 1 . 2]" 1
219 1 15 ILE QG 1 15 ILE MG . . 3.320 2.280 2.252 2.315 . 0 0 "[ . 1 . 2]" 1
220 1 15 ILE MG 1 16 VAL H . . 3.700 3.398 3.263 3.471 . 0 0 "[ . 1 . 2]" 1
221 1 15 ILE MG 1 18 PHE H . . 4.540 4.450 4.301 4.583 0.043 6 0 "[ . 1 . 2]" 1
222 1 15 ILE MG 1 18 PHE QD . . 4.730 4.451 4.288 4.728 . 0 0 "[ . 1 . 2]" 1
223 1 15 ILE MG 1 19 GLY H . . 4.570 3.971 3.720 4.224 . 0 0 "[ . 1 . 2]" 1
224 1 16 VAL H 1 16 VAL HB . . 3.360 2.607 2.545 2.697 . 0 0 "[ . 1 . 2]" 1
225 1 16 VAL H 1 16 VAL MG2 . . 3.100 2.204 2.061 2.302 . 0 0 "[ . 1 . 2]" 1
226 1 16 VAL HA 1 16 VAL MG1 . . 3.060 2.451 2.400 2.521 . 0 0 "[ . 1 . 2]" 1
227 1 16 VAL HA 1 16 VAL MG2 . . 3.050 2.373 2.311 2.436 . 0 0 "[ . 1 . 2]" 1
228 1 16 VAL HA 1 17 SER H . . 3.370 3.454 3.435 3.480 0.110 11 0 "[ . 1 . 2]" 1
229 1 16 VAL HA 1 18 PHE H . . 4.380 4.132 4.007 4.269 . 0 0 "[ . 1 . 2]" 1
230 1 16 VAL HA 1 20 GLU H . . 4.530 4.203 3.915 4.512 . 0 0 "[ . 1 . 2]" 1
231 1 16 VAL HB 1 17 SER H . . 3.390 2.606 2.490 2.792 . 0 0 "[ . 1 . 2]" 1
232 1 16 VAL MG1 1 17 SER H . . 3.660 3.374 3.144 3.510 . 0 0 "[ . 1 . 2]" 1
233 1 16 VAL MG1 1 17 SER HA . . 4.150 3.411 3.148 3.582 . 0 0 "[ . 1 . 2]" 1
234 1 16 VAL MG1 1 17 SER QB . . 4.510 4.359 4.001 4.572 0.062 3 0 "[ . 1 . 2]" 1
235 1 16 VAL MG1 1 20 GLU H . . 4.970 4.007 3.781 4.213 . 0 0 "[ . 1 . 2]" 1
236 1 16 VAL MG1 1 20 GLU HA . . 5.500 5.361 5.151 5.526 0.026 17 0 "[ . 1 . 2]" 1
237 1 16 VAL MG1 1 20 GLU HG2 . . 4.260 3.219 2.599 4.186 . 0 0 "[ . 1 . 2]" 1
238 1 16 VAL MG1 1 20 GLU QG . . 3.630 2.680 2.440 2.907 . 0 0 "[ . 1 . 2]" 1
239 1 16 VAL MG1 1 20 GLU HG3 . . 4.260 3.046 2.655 3.535 . 0 0 "[ . 1 . 2]" 1
240 1 16 VAL MG2 1 17 SER H . . 4.150 3.818 3.672 3.959 . 0 0 "[ . 1 . 2]" 1
241 1 17 SER H 1 17 SER HB2 . . 3.540 2.457 2.356 2.610 . 0 0 "[ . 1 . 2]" 1
242 1 17 SER H 1 17 SER HB3 . . 3.540 3.130 2.486 3.588 0.048 13 0 "[ . 1 . 2]" 1
243 1 17 SER H 1 18 PHE H . . 3.540 2.490 2.424 2.539 . 0 0 "[ . 1 . 2]" 1
244 1 17 SER H 1 18 PHE HB2 . . 4.380 4.387 4.171 4.433 0.053 11 0 "[ . 1 . 2]" 1
245 1 17 SER H 1 18 PHE HB3 . . 5.500 5.005 4.737 5.644 0.144 6 0 "[ . 1 . 2]" 1
246 1 17 SER H 1 19 GLY H . . 4.560 4.097 3.940 4.216 . 0 0 "[ . 1 . 2]" 1
247 1 17 SER HA 1 17 SER QB . . 2.640 2.388 2.356 2.444 . 0 0 "[ . 1 . 2]" 1
248 1 17 SER HA 1 18 PHE H . . 3.440 3.450 3.395 3.475 0.035 2 0 "[ . 1 . 2]" 1
249 1 17 SER HA 1 19 GLY H . . 4.970 4.274 3.994 4.500 . 0 0 "[ . 1 . 2]" 1
250 1 17 SER HA 1 20 GLU H . . 4.870 3.151 2.756 3.362 . 0 0 "[ . 1 . 2]" 1
251 1 17 SER HA 1 20 GLU HB2 . . 4.080 2.411 2.209 2.743 . 0 0 "[ . 1 . 2]" 1
252 1 17 SER HA 1 20 GLU QB . . 3.510 2.392 2.194 2.703 . 0 0 "[ . 1 . 2]" 1
253 1 17 SER HA 1 20 GLU HB3 . . 4.080 3.998 3.739 4.126 0.046 16 0 "[ . 1 . 2]" 1
254 1 17 SER HB2 1 18 PHE H . . 4.480 3.414 2.849 4.064 . 0 0 "[ . 1 . 2]" 1
255 1 17 SER HB3 1 18 PHE H . . 4.480 3.415 2.688 3.993 . 0 0 "[ . 1 . 2]" 1
256 1 18 PHE H 1 18 PHE HB2 . . 3.320 2.168 2.007 2.209 . 0 0 "[ . 1 . 2]" 1
257 1 18 PHE H 1 18 PHE HB3 . . 3.290 2.783 2.637 3.329 0.039 6 0 "[ . 1 . 2]" 1
258 1 18 PHE H 1 18 PHE QD . . 4.020 3.971 3.299 4.069 0.049 4 0 "[ . 1 . 2]" 1
259 1 18 PHE H 1 19 GLY H . . 3.550 2.561 2.462 2.665 . 0 0 "[ . 1 . 2]" 1
260 1 18 PHE H 1 20 GLU H . . 5.010 4.010 3.802 4.186 . 0 0 "[ . 1 . 2]" 1
261 1 18 PHE HA 1 18 PHE QD . . 3.560 2.949 2.201 3.096 . 0 0 "[ . 1 . 2]" 1
262 1 18 PHE HA 1 20 GLU H . . 4.630 4.603 4.369 4.673 0.043 14 0 "[ . 1 . 2]" 1
263 1 18 PHE HA 1 21 GLY H . . 4.560 3.551 3.305 3.669 . 0 0 "[ . 1 . 2]" 1
264 1 18 PHE HA 1 22 PHE H . . 5.500 4.456 4.012 4.867 . 0 0 "[ . 1 . 2]" 1
265 1 18 PHE HB2 1 19 GLY H . . 3.670 3.383 2.783 3.516 . 0 0 "[ . 1 . 2]" 1
266 1 18 PHE HB3 1 19 GLY H . . 3.840 2.421 2.196 2.977 . 0 0 "[ . 1 . 2]" 1
267 1 18 PHE HB3 1 19 GLY QA . . 4.480 3.639 3.555 3.772 . 0 0 "[ . 1 . 2]" 1
268 1 18 PHE QD 1 19 GLY H . . 4.420 3.932 3.704 4.483 0.063 6 0 "[ . 1 . 2]" 1
269 1 18 PHE QD 1 21 GLY H . . 5.140 5.043 4.711 5.182 0.042 9 0 "[ . 1 . 2]" 1
270 1 18 PHE QD 1 21 GLY HA3 . . 5.090 4.996 4.420 5.137 0.047 14 0 "[ . 1 . 2]" 1
271 1 18 PHE QD 1 22 PHE H . . 4.970 4.391 3.849 4.989 0.019 6 0 "[ . 1 . 2]" 1
272 1 18 PHE QD 1 22 PHE QB . . 5.320 3.818 2.891 4.752 . 0 0 "[ . 1 . 2]" 1
273 1 19 GLY H 1 20 GLU H . . 3.590 2.687 2.570 2.794 . 0 0 "[ . 1 . 2]" 1
274 1 19 GLY H 1 21 GLY H . . 4.530 3.918 3.779 4.117 . 0 0 "[ . 1 . 2]" 1
275 1 19 GLY QA 1 20 GLU H . . 3.510 2.640 2.519 2.724 . 0 0 "[ . 1 . 2]" 1
276 1 20 GLU H 1 20 GLU HB2 . . 3.580 2.461 2.341 2.594 . 0 0 "[ . 1 . 2]" 1
277 1 20 GLU H 1 20 GLU QB . . 3.080 2.420 2.311 2.538 . 0 0 "[ . 1 . 2]" 1
278 1 20 GLU H 1 20 GLU HB3 . . 3.580 3.588 3.558 3.600 0.020 13 0 "[ . 1 . 2]" 1
279 1 20 GLU H 1 20 GLU HG2 . . 4.010 2.719 2.097 3.522 . 0 0 "[ . 1 . 2]" 1
280 1 20 GLU H 1 20 GLU QG . . 3.370 2.245 2.062 2.513 . 0 0 "[ . 1 . 2]" 1
281 1 20 GLU H 1 20 GLU HG3 . . 4.010 3.097 2.085 3.793 . 0 0 "[ . 1 . 2]" 1
282 1 20 GLU H 1 21 GLY H . . 3.510 2.551 2.485 2.651 . 0 0 "[ . 1 . 2]" 1
283 1 20 GLU H 1 21 GLY HA3 . . 5.060 4.826 4.720 4.920 . 0 0 "[ . 1 . 2]" 1
284 1 20 GLU HA 1 20 GLU HG2 . . 3.870 2.830 2.382 3.116 . 0 0 "[ . 1 . 2]" 1
285 1 20 GLU HA 1 20 GLU QG . . 3.270 2.716 2.314 2.982 . 0 0 "[ . 1 . 2]" 1
286 1 20 GLU HA 1 20 GLU HG3 . . 3.870 3.502 3.046 3.815 . 0 0 "[ . 1 . 2]" 1
287 1 20 GLU HA 1 21 GLY H . . 3.320 3.404 3.371 3.421 0.101 11 0 "[ . 1 . 2]" 1
288 1 20 GLU HA 1 23 LEU MD1 . . 4.230 2.640 2.175 2.988 . 0 0 "[ . 1 . 2]" 1
289 1 20 GLU HA 1 23 LEU MD2 . . 4.380 4.382 4.112 4.475 0.095 15 0 "[ . 1 . 2]" 1
290 1 20 GLU HA 1 23 LEU HG . . 3.610 2.931 2.538 3.120 . 0 0 "[ . 1 . 2]" 1
291 1 20 GLU HB2 1 21 GLY H . . 3.950 2.674 2.261 2.992 . 0 0 "[ . 1 . 2]" 1
292 1 20 GLU HB3 1 21 GLY H . . 3.950 3.648 3.470 3.794 . 0 0 "[ . 1 . 2]" 1
293 1 21 GLY HA2 1 22 PHE H . . 3.420 3.452 3.409 3.478 0.058 8 0 "[ . 1 . 2]" 1
294 1 21 GLY HA3 1 22 PHE H . . 3.450 2.776 2.563 3.083 . 0 0 "[ . 1 . 2]" 1
295 1 22 PHE H 1 22 PHE HB2 . . 3.130 2.729 2.606 2.863 . 0 0 "[ . 1 . 2]" 1
296 1 22 PHE H 1 22 PHE HB3 . . 3.130 2.370 2.267 2.426 . 0 0 "[ . 1 . 2]" 1
297 1 22 PHE H 1 22 PHE QD . . 4.610 4.152 4.091 4.203 . 0 0 "[ . 1 . 2]" 1
298 1 22 PHE HA 1 22 PHE QD . . 3.630 2.621 2.206 2.901 . 0 0 "[ . 1 . 2]" 1
299 1 22 PHE HA 1 22 PHE QE . . 4.890 4.674 4.474 4.863 . 0 0 "[ . 1 . 2]" 1
300 1 22 PHE QD 1 23 LEU H . . 3.690 3.530 3.313 3.701 0.011 20 0 "[ . 1 . 2]" 1
301 1 22 PHE QD 1 23 LEU HA . . 4.250 3.646 3.240 4.032 . 0 0 "[ . 1 . 2]" 1
302 1 22 PHE QD 1 23 LEU MD1 . . 4.610 4.393 4.304 4.576 . 0 0 "[ . 1 . 2]" 1
303 1 22 PHE QD 1 23 LEU MD2 . . 4.420 2.241 2.036 2.467 . 0 0 "[ . 1 . 2]" 1
304 1 22 PHE QD 1 23 LEU HG . . 4.270 3.329 3.063 3.656 . 0 0 "[ . 1 . 2]" 1
305 1 22 PHE QD 1 24 ASN HD21 . . 4.930 4.956 4.769 5.062 0.132 15 0 "[ . 1 . 2]" 1
306 1 22 PHE QD 1 25 ALA MB . . 4.820 4.439 3.410 4.879 0.059 9 0 "[ . 1 . 2]" 1
307 1 22 PHE QE 1 23 LEU MD1 . . 5.500 5.516 5.336 5.556 0.056 12 0 "[ . 1 . 2]" 1
308 1 22 PHE QE 1 23 LEU MD2 . . 4.770 3.105 2.960 3.226 . 0 0 "[ . 1 . 2]" 1
309 1 23 LEU H 1 23 LEU QB . . 3.220 2.487 2.404 2.584 . 0 0 "[ . 1 . 2]" 1
310 1 23 LEU H 1 23 LEU MD1 . . 4.120 3.710 3.628 3.824 . 0 0 "[ . 1 . 2]" 1
311 1 23 LEU H 1 23 LEU MD2 . . 4.010 3.088 2.872 3.320 . 0 0 "[ . 1 . 2]" 1
312 1 23 LEU H 1 23 LEU HG . . 2.910 2.276 2.119 2.405 . 0 0 "[ . 1 . 2]" 1
313 1 23 LEU HA 1 23 LEU MD1 . . 4.010 3.804 3.708 3.833 . 0 0 "[ . 1 . 2]" 1
314 1 23 LEU HA 1 23 LEU MD2 . . 3.280 2.010 1.907 2.062 . 0 0 "[ . 1 . 2]" 1
315 1 23 LEU HA 1 24 ASN HD21 . . 5.500 4.312 4.065 4.779 . 0 0 "[ . 1 . 2]" 1
316 1 23 LEU HA 1 25 ALA H . . 4.630 3.268 3.143 3.518 . 0 0 "[ . 1 . 2]" 1
317 1 23 LEU HA 1 26 TRP H . . 4.450 3.601 2.339 4.498 0.048 17 0 "[ . 1 . 2]" 1
318 1 23 LEU HA 1 26 TRP HD1 . . 4.950 3.991 2.158 5.002 0.052 11 0 "[ . 1 . 2]" 1
319 1 23 LEU QB 1 23 LEU MD1 . . 3.150 2.100 2.079 2.118 . 0 0 "[ . 1 . 2]" 1
320 1 23 LEU QB 1 23 LEU MD2 . . 3.270 2.365 2.319 2.424 . 0 0 "[ . 1 . 2]" 1
321 1 23 LEU HB2 1 23 LEU MD1 . . 3.660 2.388 2.342 2.480 . 0 0 "[ . 1 . 2]" 1
322 1 23 LEU HB3 1 23 LEU MD1 . . 3.660 2.330 2.288 2.376 . 0 0 "[ . 1 . 2]" 1
323 1 23 LEU MD2 1 24 ASN HD21 . . 5.500 5.521 5.440 5.597 0.097 7 0 "[ . 1 . 2]" 1
324 1 24 ASN H 1 24 ASN QB . . 3.070 2.399 2.253 2.485 . 0 0 "[ . 1 . 2]" 1
325 1 24 ASN H 1 25 ALA H . . 3.410 2.733 2.540 2.845 . 0 0 "[ . 1 . 2]" 1
326 1 24 ASN H 1 25 ALA MB . . 4.610 4.304 4.106 4.482 . 0 0 "[ . 1 . 2]" 1
327 1 24 ASN HA 1 25 ALA H . . 3.520 3.347 3.231 3.515 . 0 0 "[ . 1 . 2]" 1
328 1 24 ASN HA 1 26 TRP H . . 4.510 3.794 3.339 4.530 0.020 7 0 "[ . 1 . 2]" 1
329 1 24 ASN QB 1 25 ALA H . . 3.770 3.765 3.479 3.833 0.063 14 0 "[ . 1 . 2]" 1
330 1 24 ASN QB 1 25 ALA MB . . 4.670 4.452 4.137 4.682 0.012 3 0 "[ . 1 . 2]" 1
331 1 24 ASN HD21 1 26 TRP H . . 4.400 4.332 3.741 4.483 0.083 14 0 "[ . 1 . 2]" 1
332 1 25 ALA H 1 25 ALA MB . . 3.260 2.345 2.257 2.465 . 0 0 "[ . 1 . 2]" 1
333 1 25 ALA H 1 26 TRP H . . 3.350 2.278 1.831 2.588 . 0 0 "[ . 1 . 2]" 1
334 1 25 ALA HA 1 26 TRP H . . 3.500 3.174 2.896 3.463 . 0 0 "[ . 1 . 2]" 1
335 1 25 ALA HA 1 26 TRP HD1 . . 5.300 4.614 3.851 5.333 0.033 13 0 "[ . 1 . 2]" 1
336 1 25 ALA MB 1 26 TRP H . . 3.850 3.314 2.872 3.528 . 0 0 "[ . 1 . 2]" 1
337 1 25 ALA MB 1 26 TRP HD1 . . 5.020 3.791 2.091 5.059 0.039 8 0 "[ . 1 . 2]" 1
338 1 26 TRP H 1 26 TRP QB . . 3.220 2.715 2.403 3.304 0.084 7 0 "[ . 1 . 2]" 1
339 1 26 TRP H 1 26 TRP HD1 . . 4.340 2.818 1.877 3.851 . 0 0 "[ . 1 . 2]" 1
340 1 26 TRP HA 1 26 TRP HD1 . . 4.450 4.155 3.395 4.370 . 0 0 "[ . 1 . 2]" 1
341 1 26 TRP HA 1 26 TRP HE3 . . 4.780 3.888 2.722 4.800 0.020 20 0 "[ . 1 . 2]" 1
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