NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
442059 |
2kc6   |
16062 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kc6
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 864
_Distance_constraint_stats_list.Viol_count 1961
_Distance_constraint_stats_list.Viol_total 3225.623
_Distance_constraint_stats_list.Viol_max 0.930
_Distance_constraint_stats_list.Viol_rms 0.0383
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0093
_Distance_constraint_stats_list.Viol_average_violations_only 0.0822
_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 ASN 5.990 0.378 6 0 "[ . 1 . 2]"
1 2 PRO 5.012 0.109 9 0 "[ . 1 . 2]"
1 3 GLU 3.719 0.282 13 0 "[ . 1 . 2]"
1 4 ASP 5.862 0.645 14 1 "[ . 1 +. 2]"
1 5 TRP 14.247 0.447 14 0 "[ . 1 . 2]"
1 6 PHE 6.153 0.645 14 1 "[ . 1 +. 2]"
1 7 THR 3.037 0.101 5 0 "[ . 1 . 2]"
1 8 PRO 2.452 0.080 15 0 "[ . 1 . 2]"
1 9 ASP 5.524 0.103 1 0 "[ . 1 . 2]"
1 10 THR 4.606 0.444 11 0 "[ . 1 . 2]"
1 11 CYS 2.270 0.083 6 0 "[ . 1 . 2]"
1 12 ALA 1.799 0.096 20 0 "[ . 1 . 2]"
1 13 TYR 8.962 0.118 13 0 "[ . 1 . 2]"
1 14 GLY 1.219 0.115 2 0 "[ . 1 . 2]"
1 15 ASP 4.792 0.115 2 0 "[ . 1 . 2]"
1 16 SER 1.938 0.095 19 0 "[ . 1 . 2]"
1 17 ASN 5.206 0.127 9 0 "[ . 1 . 2]"
1 18 THR 5.850 0.114 14 0 "[ . 1 . 2]"
1 19 ALA 2.917 0.118 13 0 "[ . 1 . 2]"
1 20 TRP 11.892 0.603 14 4 "[ *. 1* +. - 2]"
1 21 THR 4.582 0.127 9 0 "[ . 1 . 2]"
1 22 THR 3.022 0.114 14 0 "[ . 1 . 2]"
1 23 CYS 1.599 0.090 3 0 "[ . 1 . 2]"
1 24 THR 0.474 0.078 4 0 "[ . 1 . 2]"
1 25 THR 9.580 0.366 1 0 "[ . 1 . 2]"
1 26 PRO 7.036 0.366 1 0 "[ . 1 . 2]"
1 27 GLY 1.198 0.085 1 0 "[ . 1 . 2]"
1 28 GLN 2.053 0.089 6 0 "[ . 1 . 2]"
1 29 THR 4.769 0.109 10 0 "[ . 1 . 2]"
1 30 CYS 8.967 0.436 14 0 "[ . 1 . 2]"
1 31 TYR 15.232 0.558 14 1 "[ . 1 +. 2]"
1 32 THR 6.881 0.109 10 0 "[ . 1 . 2]"
1 33 CYS 1.967 0.100 19 0 "[ . 1 . 2]"
1 34 CYS 6.040 0.122 17 0 "[ . 1 . 2]"
1 35 SER 1.456 0.083 15 0 "[ . 1 . 2]"
1 36 SER 0.779 0.444 11 0 "[ . 1 . 2]"
1 37 CYS 1.770 0.083 6 0 "[ . 1 . 2]"
1 38 PHE 3.480 0.099 15 0 "[ . 1 . 2]"
1 39 ASP 10.232 0.121 7 0 "[ . 1 . 2]"
1 40 VAL 8.823 0.121 7 0 "[ . 1 . 2]"
1 41 VAL 6.321 0.087 8 0 "[ . 1 . 2]"
1 42 GLY 0.835 0.070 3 0 "[ . 1 . 2]"
1 43 GLU 4.073 0.439 9 0 "[ . 1 . 2]"
1 44 GLN 5.207 0.218 3 0 "[ . 1 . 2]"
1 45 ALA 6.197 0.107 3 0 "[ . 1 . 2]"
1 46 CYS 3.760 0.577 4 1 "[ +. 1 . 2]"
1 47 GLN 12.827 0.558 14 1 "[ . 1 +. 2]"
1 48 MET 5.573 0.107 6 0 "[ . 1 . 2]"
1 49 SER 13.019 0.603 14 4 "[ *. 1* +. - 2]"
1 50 ALA 5.494 0.426 3 0 "[ . 1 . 2]"
1 51 GLN 14.772 0.930 15 8 "[ * * *1 * + - **]"
1 52 CYS 17.029 0.930 15 8 "[ * * *1 * + - **]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ASN HA 1 1 ASN HD22 . . 5.050 5.140 4.163 5.428 0.378 6 0 "[ . 1 . 2]" 1
2 1 1 ASN HA 1 2 PRO HD2 . . 3.900 2.561 2.187 2.835 . 0 0 "[ . 1 . 2]" 1
3 1 1 ASN HA 1 2 PRO HD3 . . 3.400 2.344 1.909 2.558 . 0 0 "[ . 1 . 2]" 1
4 1 1 ASN HA 1 2 PRO HG2 . . 4.750 4.653 4.389 4.827 0.077 7 0 "[ . 1 . 2]" 1
5 1 1 ASN HA 1 2 PRO HG3 . . 4.800 4.574 4.042 4.825 0.025 7 0 "[ . 1 . 2]" 1
6 1 1 ASN HA 1 5 TRP HH2 . . 4.550 3.654 2.995 4.596 0.046 9 0 "[ . 1 . 2]" 1
7 1 1 ASN HA 1 5 TRP HZ2 . . 5.400 4.804 4.125 5.473 0.073 16 0 "[ . 1 . 2]" 1
8 1 1 ASN HA 1 5 TRP HZ3 . . 4.610 3.568 3.082 4.248 . 0 0 "[ . 1 . 2]" 1
9 1 1 ASN QB 1 1 ASN HD22 . . 3.640 3.334 3.249 3.384 . 0 0 "[ . 1 . 2]" 1
10 1 1 ASN QB 1 2 PRO HA . . 5.380 4.842 4.470 5.070 . 0 0 "[ . 1 . 2]" 1
11 1 1 ASN QB 1 2 PRO HD2 . . 3.640 2.380 2.051 3.540 . 0 0 "[ . 1 . 2]" 1
12 1 1 ASN QB 1 2 PRO HD3 . . 3.900 3.463 3.128 3.929 0.029 19 0 "[ . 1 . 2]" 1
13 1 1 ASN QB 1 2 PRO HG3 . . 5.490 4.872 4.579 5.599 0.109 9 0 "[ . 1 . 2]" 1
14 1 1 ASN QB 1 3 GLU H . . 4.370 3.270 2.204 4.141 . 0 0 "[ . 1 . 2]" 1
15 1 1 ASN HD21 1 3 GLU H . . 4.920 3.903 2.073 5.202 0.282 13 0 "[ . 1 . 2]" 1
16 1 1 ASN HD21 1 3 GLU QB . . 5.500 3.770 2.099 5.601 0.101 13 0 "[ . 1 . 2]" 1
17 1 1 ASN HD21 1 4 ASP HB2 . . 5.200 4.067 3.063 5.535 0.335 6 0 "[ . 1 . 2]" 1
18 1 2 PRO HA 1 4 ASP H . . 4.860 3.821 3.160 4.235 . 0 0 "[ . 1 . 2]" 1
19 1 2 PRO HA 1 5 TRP H . . 4.340 3.217 2.988 3.464 . 0 0 "[ . 1 . 2]" 1
20 1 2 PRO HA 1 5 TRP HB2 . . 4.000 2.846 2.475 3.209 . 0 0 "[ . 1 . 2]" 1
21 1 2 PRO HA 1 5 TRP HE3 . . 3.350 2.113 2.006 2.240 . 0 0 "[ . 1 . 2]" 1
22 1 2 PRO HA 1 5 TRP HZ3 . . 4.360 3.583 3.233 3.755 . 0 0 "[ . 1 . 2]" 1
23 1 2 PRO HA 1 20 TRP HE3 . . 4.630 4.086 3.762 4.409 . 0 0 "[ . 1 . 2]" 1
24 1 2 PRO HA 1 20 TRP HZ3 . . 4.890 4.108 3.749 4.636 . 0 0 "[ . 1 . 2]" 1
25 1 2 PRO HB2 1 5 TRP H . . 5.260 5.277 5.074 5.346 0.086 18 0 "[ . 1 . 2]" 1
26 1 2 PRO HB2 1 5 TRP HE3 . . 4.940 4.426 4.208 4.640 . 0 0 "[ . 1 . 2]" 1
27 1 2 PRO HB2 1 20 TRP H . . 4.930 4.808 4.314 5.016 0.086 1 0 "[ . 1 . 2]" 1
28 1 2 PRO HB2 1 20 TRP QB . . 3.850 2.830 2.559 2.953 . 0 0 "[ . 1 . 2]" 1
29 1 2 PRO HB2 1 20 TRP HD1 . . 5.500 5.547 5.194 5.590 0.090 15 0 "[ . 1 . 2]" 1
30 1 2 PRO HB2 1 20 TRP HE3 . . 4.020 3.258 2.858 3.741 . 0 0 "[ . 1 . 2]" 1
31 1 2 PRO HB3 1 5 TRP H . . 5.500 5.380 5.197 5.517 0.017 16 0 "[ . 1 . 2]" 1
32 1 2 PRO HB3 1 5 TRP HB2 . . 4.800 4.604 4.383 4.842 0.042 9 0 "[ . 1 . 2]" 1
33 1 2 PRO HB3 1 5 TRP HE3 . . 5.500 3.205 2.933 3.404 . 0 0 "[ . 1 . 2]" 1
34 1 2 PRO HB3 1 20 TRP HE3 . . 4.680 2.654 2.321 2.864 . 0 0 "[ . 1 . 2]" 1
35 1 2 PRO HD2 1 3 GLU H . . 3.810 3.335 2.896 3.810 0.000 14 0 "[ . 1 . 2]" 1
36 1 2 PRO HD2 1 5 TRP HZ3 . . 5.400 4.654 4.183 5.451 0.051 9 0 "[ . 1 . 2]" 1
37 1 2 PRO HD3 1 5 TRP HE3 . . 5.030 4.182 3.859 4.616 . 0 0 "[ . 1 . 2]" 1
38 1 2 PRO HD3 1 5 TRP HH2 . . 5.500 4.479 3.998 5.138 . 0 0 "[ . 1 . 2]" 1
39 1 2 PRO HD3 1 5 TRP HZ3 . . 4.660 3.022 2.586 3.851 . 0 0 "[ . 1 . 2]" 1
40 1 2 PRO HG2 1 3 GLU H . . 5.070 3.424 2.927 4.148 . 0 0 "[ . 1 . 2]" 1
41 1 2 PRO HG2 1 20 TRP HE3 . . 5.200 5.199 4.967 5.275 0.075 3 0 "[ . 1 . 2]" 1
42 1 2 PRO HG3 1 5 TRP HE3 . . 5.190 5.194 5.044 5.254 0.064 13 0 "[ . 1 . 2]" 1
43 1 2 PRO HG3 1 5 TRP HZ3 . . 4.710 4.609 4.281 4.782 0.072 5 0 "[ . 1 . 2]" 1
44 1 2 PRO HG3 1 20 TRP QB . . 4.690 4.095 3.543 4.520 . 0 0 "[ . 1 . 2]" 1
45 1 2 PRO HG3 1 20 TRP HE3 . . 4.510 4.369 4.038 4.563 0.053 11 0 "[ . 1 . 2]" 1
46 1 2 PRO HG3 1 20 TRP HZ3 . . 5.500 4.850 4.519 5.139 . 0 0 "[ . 1 . 2]" 1
47 1 3 GLU H 1 3 GLU QB . . 3.500 2.293 2.058 2.555 . 0 0 "[ . 1 . 2]" 1
48 1 3 GLU H 1 4 ASP H . . 3.430 2.252 1.931 2.461 . 0 0 "[ . 1 . 2]" 1
49 1 3 GLU H 1 4 ASP HA . . 4.960 4.921 4.554 5.040 0.080 4 0 "[ . 1 . 2]" 1
50 1 3 GLU H 1 4 ASP HB2 . . 3.940 3.924 3.464 4.066 0.126 14 0 "[ . 1 . 2]" 1
51 1 3 GLU H 1 4 ASP HB3 . . 5.310 5.116 4.029 5.390 0.080 16 0 "[ . 1 . 2]" 1
52 1 3 GLU H 1 5 TRP H . . 4.900 3.880 3.530 4.160 . 0 0 "[ . 1 . 2]" 1
53 1 3 GLU HA 1 5 TRP H . . 4.910 3.973 3.641 4.436 . 0 0 "[ . 1 . 2]" 1
54 1 3 GLU HA 1 6 PHE H . . 4.670 3.898 3.515 4.565 . 0 0 "[ . 1 . 2]" 1
55 1 3 GLU HA 1 6 PHE HB3 . . 4.380 3.882 3.131 4.455 0.075 18 0 "[ . 1 . 2]" 1
56 1 3 GLU HA 1 6 PHE QD . . 5.500 4.527 3.652 4.823 . 0 0 "[ . 1 . 2]" 1
57 1 3 GLU HA 1 16 SER H . . 4.980 4.834 4.474 5.045 0.065 5 0 "[ . 1 . 2]" 1
58 1 3 GLU HA 1 16 SER HA . . 4.690 4.639 4.488 4.772 0.082 14 0 "[ . 1 . 2]" 1
59 1 3 GLU HA 1 16 SER QB . . 3.670 2.296 2.081 2.550 . 0 0 "[ . 1 . 2]" 1
60 1 3 GLU HG2 1 4 ASP H . . 5.500 4.904 4.327 5.431 . 0 0 "[ . 1 . 2]" 1
61 1 3 GLU HG2 1 16 SER QB . . 4.460 3.492 2.223 4.555 0.095 19 0 "[ . 1 . 2]" 1
62 1 4 ASP H 1 4 ASP HB2 . . 3.160 2.126 1.986 2.504 . 0 0 "[ . 1 . 2]" 1
63 1 4 ASP H 1 4 ASP HB3 . . 3.590 3.080 2.387 3.511 . 0 0 "[ . 1 . 2]" 1
64 1 4 ASP H 1 5 TRP H . . 3.320 2.443 1.944 2.887 . 0 0 "[ . 1 . 2]" 1
65 1 4 ASP HA 1 5 TRP HA . . 4.710 4.685 4.612 4.756 0.046 13 0 "[ . 1 . 2]" 1
66 1 4 ASP HB2 1 5 TRP H . . 3.860 3.496 2.857 4.085 0.225 14 0 "[ . 1 . 2]" 1
67 1 4 ASP HB2 1 5 TRP HA . . 5.200 5.207 4.596 5.647 0.447 14 0 "[ . 1 . 2]" 1
68 1 4 ASP HB2 1 6 PHE H . . 5.340 5.371 5.044 5.985 0.645 14 1 "[ . 1 +. 2]" 1
69 1 4 ASP HB3 1 5 TRP H . . 4.240 3.267 2.734 3.894 . 0 0 "[ . 1 . 2]" 1
70 1 4 ASP HB3 1 5 TRP HE1 . . 5.030 3.756 3.229 4.381 . 0 0 "[ . 1 . 2]" 1
71 1 4 ASP HB3 1 5 TRP HZ2 . . 5.500 5.261 4.523 5.576 0.076 18 0 "[ . 1 . 2]" 1
72 1 5 TRP H 1 5 TRP HB2 . . 3.760 2.504 2.385 2.601 . 0 0 "[ . 1 . 2]" 1
73 1 5 TRP H 1 5 TRP HB3 . . 4.030 3.671 3.618 3.734 . 0 0 "[ . 1 . 2]" 1
74 1 5 TRP H 1 6 PHE H . . 3.320 2.394 2.151 2.665 . 0 0 "[ . 1 . 2]" 1
75 1 5 TRP HA 1 5 TRP HD1 . . 3.070 2.326 2.227 2.451 . 0 0 "[ . 1 . 2]" 1
76 1 5 TRP HA 1 5 TRP HE1 . . 5.050 4.744 4.606 4.895 . 0 0 "[ . 1 . 2]" 1
77 1 5 TRP HA 1 5 TRP HE3 . . 5.000 5.082 5.070 5.088 0.088 14 0 "[ . 1 . 2]" 1
78 1 5 TRP HA 1 6 PHE HB3 . . 5.350 5.403 5.323 5.427 0.077 9 0 "[ . 1 . 2]" 1
79 1 5 TRP HA 1 7 THR MG . . 5.030 4.120 3.721 5.076 0.046 17 0 "[ . 1 . 2]" 1
80 1 5 TRP HA 1 38 PHE HB3 . . 5.310 4.634 4.295 5.055 . 0 0 "[ . 1 . 2]" 1
81 1 5 TRP HA 1 39 ASP H . . 4.560 3.652 3.394 3.897 . 0 0 "[ . 1 . 2]" 1
82 1 5 TRP HA 1 39 ASP HB2 . . 5.290 3.576 3.155 4.123 . 0 0 "[ . 1 . 2]" 1
83 1 5 TRP HA 1 41 VAL HB . . 4.550 4.614 4.546 4.634 0.084 18 0 "[ . 1 . 2]" 1
84 1 5 TRP HA 1 41 VAL MG1 . . 5.500 5.541 5.426 5.575 0.075 10 0 "[ . 1 . 2]" 1
85 1 5 TRP HA 1 41 VAL MG2 . . 5.500 5.250 5.064 5.423 . 0 0 "[ . 1 . 2]" 1
86 1 5 TRP HA 1 42 GLY H . . 5.260 4.732 4.499 4.979 . 0 0 "[ . 1 . 2]" 1
87 1 5 TRP HA 1 42 GLY HA3 . . 5.080 4.631 4.457 4.844 . 0 0 "[ . 1 . 2]" 1
88 1 5 TRP HB2 1 5 TRP HE3 . . 3.720 2.411 2.362 2.462 . 0 0 "[ . 1 . 2]" 1
89 1 5 TRP HB2 1 5 TRP HZ3 . . 5.370 4.904 4.848 4.956 . 0 0 "[ . 1 . 2]" 1
90 1 5 TRP HB2 1 6 PHE H . . 4.230 3.682 3.412 3.951 . 0 0 "[ . 1 . 2]" 1
91 1 5 TRP HB2 1 20 TRP HZ3 . . 5.500 4.902 4.651 5.428 . 0 0 "[ . 1 . 2]" 1
92 1 5 TRP HB2 1 38 PHE HA . . 5.230 4.749 4.395 4.979 . 0 0 "[ . 1 . 2]" 1
93 1 5 TRP HB2 1 39 ASP H . . 4.630 4.314 3.992 4.637 0.007 3 0 "[ . 1 . 2]" 1
94 1 5 TRP HB2 1 42 GLY HA2 . . 4.290 3.704 3.280 3.995 . 0 0 "[ . 1 . 2]" 1
95 1 5 TRP HB3 1 5 TRP HE3 . . 4.080 3.543 3.434 3.724 . 0 0 "[ . 1 . 2]" 1
96 1 5 TRP HB3 1 38 PHE HA . . 4.630 4.106 3.795 4.462 . 0 0 "[ . 1 . 2]" 1
97 1 5 TRP HB3 1 39 ASP H . . 4.010 2.945 2.696 3.273 . 0 0 "[ . 1 . 2]" 1
98 1 5 TRP HB3 1 41 VAL H . . 5.060 4.833 4.441 5.106 0.046 3 0 "[ . 1 . 2]" 1
99 1 5 TRP HB3 1 42 GLY H . . 4.020 2.867 2.580 3.121 . 0 0 "[ . 1 . 2]" 1
100 1 5 TRP HB3 1 42 GLY HA2 . . 4.020 3.593 2.760 3.802 . 0 0 "[ . 1 . 2]" 1
101 1 5 TRP HB3 1 45 ALA MB . . 5.500 5.544 5.426 5.607 0.107 3 0 "[ . 1 . 2]" 1
102 1 5 TRP HD1 1 39 ASP H . . 5.250 5.005 4.772 5.298 0.048 4 0 "[ . 1 . 2]" 1
103 1 5 TRP HD1 1 41 VAL HB . . 3.430 2.827 2.704 2.976 . 0 0 "[ . 1 . 2]" 1
104 1 5 TRP HD1 1 41 VAL MG1 . . 4.080 3.733 3.570 3.850 . 0 0 "[ . 1 . 2]" 1
105 1 5 TRP HD1 1 41 VAL MG2 . . 4.660 3.768 3.445 3.993 . 0 0 "[ . 1 . 2]" 1
106 1 5 TRP HD1 1 42 GLY H . . 4.510 4.236 3.947 4.558 0.048 20 0 "[ . 1 . 2]" 1
107 1 5 TRP HD1 1 42 GLY HA3 . . 4.930 4.755 4.383 4.987 0.057 18 0 "[ . 1 . 2]" 1
108 1 5 TRP HE1 1 41 VAL H . . 5.460 5.516 5.382 5.535 0.075 15 0 "[ . 1 . 2]" 1
109 1 5 TRP HE1 1 41 VAL HA . . 5.330 5.291 5.059 5.402 0.072 6 0 "[ . 1 . 2]" 1
110 1 5 TRP HE1 1 41 VAL HB . . 3.950 2.874 2.718 2.944 . 0 0 "[ . 1 . 2]" 1
111 1 5 TRP HE1 1 41 VAL MG1 . . 3.380 2.252 2.071 2.382 . 0 0 "[ . 1 . 2]" 1
112 1 5 TRP HE1 1 41 VAL MG2 . . 4.710 3.559 3.181 3.838 . 0 0 "[ . 1 . 2]" 1
113 1 5 TRP HE3 1 20 TRP HZ3 . . 4.200 3.138 2.729 3.736 . 0 0 "[ . 1 . 2]" 1
114 1 5 TRP HE3 1 42 GLY H . . 5.110 4.730 4.456 5.180 0.070 3 0 "[ . 1 . 2]" 1
115 1 5 TRP HE3 1 42 GLY HA2 . . 3.980 2.613 2.409 2.863 . 0 0 "[ . 1 . 2]" 1
116 1 5 TRP HE3 1 42 GLY HA3 . . 4.130 2.894 2.541 3.959 . 0 0 "[ . 1 . 2]" 1
117 1 5 TRP HH2 1 41 VAL MG1 . . 5.020 4.258 3.769 4.511 . 0 0 "[ . 1 . 2]" 1
118 1 5 TRP HH2 1 45 ALA MB . . 3.890 3.123 2.549 3.647 . 0 0 "[ . 1 . 2]" 1
119 1 5 TRP HZ2 1 41 VAL HB . . 4.690 4.692 4.434 4.769 0.079 13 0 "[ . 1 . 2]" 1
120 1 5 TRP HZ2 1 41 VAL MG1 . . 3.820 2.766 2.494 2.946 . 0 0 "[ . 1 . 2]" 1
121 1 5 TRP HZ2 1 41 VAL MG2 . . 5.500 5.235 4.853 5.435 . 0 0 "[ . 1 . 2]" 1
122 1 5 TRP HZ2 1 45 ALA MB . . 4.930 4.376 3.739 4.836 . 0 0 "[ . 1 . 2]" 1
123 1 5 TRP HZ3 1 20 TRP HH2 . . 4.690 3.437 2.679 3.980 . 0 0 "[ . 1 . 2]" 1
124 1 5 TRP HZ3 1 20 TRP HZ2 . . 5.480 5.321 4.581 5.563 0.083 3 0 "[ . 1 . 2]" 1
125 1 5 TRP HZ3 1 20 TRP HZ3 . . 3.580 3.216 2.502 3.668 0.088 3 0 "[ . 1 . 2]" 1
126 1 5 TRP HZ3 1 42 GLY HA2 . . 5.040 3.591 3.289 4.102 . 0 0 "[ . 1 . 2]" 1
127 1 5 TRP HZ3 1 45 ALA MB . . 3.780 2.657 2.278 2.963 . 0 0 "[ . 1 . 2]" 1
128 1 6 PHE H 1 6 PHE HB2 . . 3.280 2.442 2.261 2.661 . 0 0 "[ . 1 . 2]" 1
129 1 6 PHE H 1 6 PHE HB3 . . 3.340 2.346 2.159 2.534 . 0 0 "[ . 1 . 2]" 1
130 1 6 PHE H 1 16 SER QB . . 4.910 4.313 4.019 4.832 . 0 0 "[ . 1 . 2]" 1
131 1 6 PHE H 1 38 PHE HA . . 5.500 5.148 4.748 5.426 . 0 0 "[ . 1 . 2]" 1
132 1 6 PHE HA 1 7 THR MG . . 4.270 3.918 3.561 4.149 . 0 0 "[ . 1 . 2]" 1
133 1 6 PHE HA 1 16 SER QB . . 4.360 4.139 3.727 4.348 . 0 0 "[ . 1 . 2]" 1
134 1 6 PHE HA 1 38 PHE HA . . 5.320 3.384 2.703 3.799 . 0 0 "[ . 1 . 2]" 1
135 1 6 PHE HB2 1 7 THR H . . 5.500 4.466 4.196 4.639 . 0 0 "[ . 1 . 2]" 1
136 1 6 PHE HB2 1 16 SER HA . . 4.510 3.709 3.114 4.560 0.050 15 0 "[ . 1 . 2]" 1
137 1 6 PHE HB3 1 7 THR H . . 4.870 4.420 4.200 4.566 . 0 0 "[ . 1 . 2]" 1
138 1 6 PHE QD 1 7 THR H . . 4.180 3.723 2.753 4.175 . 0 0 "[ . 1 . 2]" 1
139 1 6 PHE QD 1 8 PRO HB3 . . 4.850 4.182 3.824 4.524 . 0 0 "[ . 1 . 2]" 1
140 1 6 PHE QD 1 8 PRO HD2 . . 5.230 4.199 3.641 4.730 . 0 0 "[ . 1 . 2]" 1
141 1 6 PHE QD 1 8 PRO HD3 . . 4.340 2.715 2.386 3.127 . 0 0 "[ . 1 . 2]" 1
142 1 6 PHE QD 1 8 PRO HG3 . . 5.110 3.872 3.380 4.486 . 0 0 "[ . 1 . 2]" 1
143 1 6 PHE QD 1 15 ASP HA . . 5.120 5.142 4.807 5.214 0.094 7 0 "[ . 1 . 2]" 1
144 1 6 PHE QD 1 16 SER H . . 5.280 4.123 3.743 4.379 . 0 0 "[ . 1 . 2]" 1
145 1 6 PHE QD 1 16 SER HA . . 4.280 2.303 2.075 3.187 . 0 0 "[ . 1 . 2]" 1
146 1 6 PHE QD 1 16 SER QB . . 4.800 2.784 2.277 3.389 . 0 0 "[ . 1 . 2]" 1
147 1 6 PHE QD 1 19 ALA MB . . 4.360 3.021 2.553 3.873 . 0 0 "[ . 1 . 2]" 1
148 1 6 PHE QE 1 8 PRO HG3 . . 5.500 3.042 2.304 3.969 . 0 0 "[ . 1 . 2]" 1
149 1 6 PHE QE 1 15 ASP HA . . 4.620 4.023 3.634 4.229 . 0 0 "[ . 1 . 2]" 1
150 1 6 PHE QE 1 16 SER HA . . 4.970 2.910 2.439 3.641 . 0 0 "[ . 1 . 2]" 1
151 1 6 PHE QE 1 19 ALA MB . . 4.160 2.444 2.154 2.858 . 0 0 "[ . 1 . 2]" 1
152 1 6 PHE HZ 1 8 PRO HA . . 4.570 4.066 3.513 4.540 . 0 0 "[ . 1 . 2]" 1
153 1 6 PHE HZ 1 8 PRO HB2 . . 4.880 4.567 4.125 4.957 0.077 12 0 "[ . 1 . 2]" 1
154 1 6 PHE HZ 1 8 PRO HB3 . . 4.310 3.003 2.648 3.677 . 0 0 "[ . 1 . 2]" 1
155 1 6 PHE HZ 1 8 PRO HD3 . . 5.500 4.573 4.209 5.434 . 0 0 "[ . 1 . 2]" 1
156 1 6 PHE HZ 1 11 CYS HB3 . . 4.710 4.550 3.919 4.790 0.080 5 0 "[ . 1 . 2]" 1
157 1 6 PHE HZ 1 13 TYR HB2 . . 4.880 4.653 3.419 4.952 0.072 20 0 "[ . 1 . 2]" 1
158 1 6 PHE HZ 1 14 GLY H . . 5.500 4.453 4.026 5.028 . 0 0 "[ . 1 . 2]" 1
159 1 6 PHE HZ 1 14 GLY HA2 . . 4.420 2.449 2.176 3.173 . 0 0 "[ . 1 . 2]" 1
160 1 6 PHE HZ 1 14 GLY HA3 . . 5.010 4.006 3.687 4.482 . 0 0 "[ . 1 . 2]" 1
161 1 6 PHE HZ 1 15 ASP H . . 4.640 3.390 2.864 3.814 . 0 0 "[ . 1 . 2]" 1
162 1 6 PHE HZ 1 15 ASP HA . . 4.070 4.084 3.732 4.152 0.082 12 0 "[ . 1 . 2]" 1
163 1 6 PHE HZ 1 16 SER H . . 5.130 4.726 4.168 5.127 . 0 0 "[ . 1 . 2]" 1
164 1 6 PHE HZ 1 16 SER HA . . 4.910 4.796 3.885 4.975 0.065 16 0 "[ . 1 . 2]" 1
165 1 6 PHE HZ 1 19 ALA MB . . 4.690 4.301 3.350 4.638 . 0 0 "[ . 1 . 2]" 1
166 1 7 THR H 1 7 THR MG . . 3.930 2.842 2.186 3.191 . 0 0 "[ . 1 . 2]" 1
167 1 7 THR H 1 8 PRO HD2 . . 5.160 4.571 4.058 4.792 . 0 0 "[ . 1 . 2]" 1
168 1 7 THR H 1 38 PHE HA . . 3.940 2.702 2.228 3.358 . 0 0 "[ . 1 . 2]" 1
169 1 7 THR HA 1 7 THR MG . . 3.290 2.484 2.192 3.235 . 0 0 "[ . 1 . 2]" 1
170 1 7 THR HA 1 8 PRO HD2 . . 2.990 2.104 2.000 2.226 . 0 0 "[ . 1 . 2]" 1
171 1 7 THR HA 1 8 PRO HD3 . . 3.320 2.637 2.438 3.070 . 0 0 "[ . 1 . 2]" 1
172 1 7 THR HA 1 8 PRO HG2 . . 4.540 4.286 3.989 4.437 . 0 0 "[ . 1 . 2]" 1
173 1 7 THR HA 1 8 PRO HG3 . . 4.480 4.545 4.515 4.560 0.080 15 0 "[ . 1 . 2]" 1
174 1 7 THR HA 1 9 ASP H . . 4.290 3.538 3.191 3.916 . 0 0 "[ . 1 . 2]" 1
175 1 7 THR HB 1 8 PRO HD3 . . 5.230 4.808 4.412 5.214 . 0 0 "[ . 1 . 2]" 1
176 1 7 THR HB 1 9 ASP H . . 4.410 3.691 3.375 4.337 . 0 0 "[ . 1 . 2]" 1
177 1 7 THR HB 1 10 THR H . . 4.480 4.027 3.327 4.563 0.083 17 0 "[ . 1 . 2]" 1
178 1 7 THR MG 1 8 PRO HD2 . . 4.670 4.074 3.696 4.749 0.079 17 0 "[ . 1 . 2]" 1
179 1 7 THR MG 1 8 PRO HD3 . . 5.140 4.581 4.375 5.074 . 0 0 "[ . 1 . 2]" 1
180 1 7 THR MG 1 9 ASP H . . 5.420 4.708 4.247 5.279 . 0 0 "[ . 1 . 2]" 1
181 1 7 THR MG 1 10 THR H . . 5.500 4.967 3.157 5.591 0.091 8 0 "[ . 1 . 2]" 1
182 1 7 THR MG 1 38 PHE H . . 5.080 4.693 3.381 5.179 0.099 15 0 "[ . 1 . 2]" 1
183 1 7 THR MG 1 38 PHE HA . . 3.860 2.771 2.093 3.353 . 0 0 "[ . 1 . 2]" 1
184 1 7 THR MG 1 38 PHE HB3 . . 5.410 4.371 3.789 4.959 . 0 0 "[ . 1 . 2]" 1
185 1 7 THR MG 1 39 ASP H . . 3.630 2.501 2.286 2.790 . 0 0 "[ . 1 . 2]" 1
186 1 7 THR MG 1 39 ASP HA . . 3.350 3.254 2.886 3.451 0.101 5 0 "[ . 1 . 2]" 1
187 1 8 PRO HA 1 10 THR H . . 5.040 3.906 3.464 4.335 . 0 0 "[ . 1 . 2]" 1
188 1 8 PRO HA 1 11 CYS HB3 . . 3.870 2.383 2.125 2.935 . 0 0 "[ . 1 . 2]" 1
189 1 8 PRO HB2 1 9 ASP HA . . 4.790 4.451 4.029 4.780 . 0 0 "[ . 1 . 2]" 1
190 1 8 PRO HB3 1 9 ASP H . . 4.610 4.404 4.250 4.491 . 0 0 "[ . 1 . 2]" 1
191 1 8 PRO HD2 1 9 ASP H . . 4.120 2.794 2.391 3.209 . 0 0 "[ . 1 . 2]" 1
192 1 8 PRO HG2 1 9 ASP H . . 3.660 2.782 2.581 2.898 . 0 0 "[ . 1 . 2]" 1
193 1 8 PRO HG3 1 9 ASP H . . 4.220 4.246 4.068 4.296 0.076 12 0 "[ . 1 . 2]" 1
194 1 9 ASP H 1 9 ASP HB2 . . 3.180 2.293 2.038 3.112 . 0 0 "[ . 1 . 2]" 1
195 1 9 ASP H 1 9 ASP HB3 . . 3.420 3.381 2.214 3.510 0.090 6 0 "[ . 1 . 2]" 1
196 1 9 ASP H 1 10 THR H . . 3.340 2.832 2.648 3.002 . 0 0 "[ . 1 . 2]" 1
197 1 9 ASP H 1 10 THR HA . . 5.390 5.410 5.168 5.471 0.081 13 0 "[ . 1 . 2]" 1
198 1 9 ASP H 1 10 THR MG . . 4.740 4.166 3.544 4.786 0.046 10 0 "[ . 1 . 2]" 1
199 1 9 ASP HA 1 10 THR HA . . 4.530 4.557 4.321 4.603 0.073 12 0 "[ . 1 . 2]" 1
200 1 9 ASP HA 1 10 THR MG . . 5.090 4.892 4.055 5.193 0.103 1 0 "[ . 1 . 2]" 1
201 1 9 ASP HA 1 11 CYS H . . 4.600 4.364 4.041 4.680 0.080 15 0 "[ . 1 . 2]" 1
202 1 9 ASP HB2 1 10 THR H . . 3.950 3.040 2.458 3.882 . 0 0 "[ . 1 . 2]" 1
203 1 9 ASP HB2 1 10 THR HA . . 5.220 4.998 4.007 5.309 0.089 4 0 "[ . 1 . 2]" 1
204 1 9 ASP HB2 1 10 THR MG . . 4.240 3.650 2.410 4.341 0.101 2 0 "[ . 1 . 2]" 1
205 1 9 ASP HB3 1 10 THR H . . 4.160 3.373 2.547 4.140 . 0 0 "[ . 1 . 2]" 1
206 1 9 ASP HB3 1 10 THR HA . . 5.170 4.381 3.920 4.971 . 0 0 "[ . 1 . 2]" 1
207 1 9 ASP HB3 1 10 THR MG . . 4.260 3.854 2.570 4.348 0.088 18 0 "[ . 1 . 2]" 1
208 1 10 THR H 1 10 THR HB . . 4.030 3.077 2.589 3.898 . 0 0 "[ . 1 . 2]" 1
209 1 10 THR H 1 10 THR MG . . 3.660 2.223 1.822 3.246 . 0 0 "[ . 1 . 2]" 1
210 1 10 THR H 1 11 CYS H . . 3.090 2.307 1.905 2.699 . 0 0 "[ . 1 . 2]" 1
211 1 10 THR H 1 11 CYS HB2 . . 4.810 3.924 3.562 4.196 . 0 0 "[ . 1 . 2]" 1
212 1 10 THR H 1 11 CYS HB3 . . 4.800 4.504 4.102 4.877 0.077 10 0 "[ . 1 . 2]" 1
213 1 10 THR HA 1 10 THR HB . . 2.880 2.434 2.237 2.612 . 0 0 "[ . 1 . 2]" 1
214 1 10 THR MG 1 11 CYS H . . 4.630 3.399 2.634 4.471 . 0 0 "[ . 1 . 2]" 1
215 1 10 THR MG 1 36 SER HA . . 4.700 3.432 2.493 4.753 0.053 11 0 "[ . 1 . 2]" 1
216 1 10 THR MG 1 36 SER HB3 . . 5.500 4.666 3.758 5.944 0.444 11 0 "[ . 1 . 2]" 1
217 1 11 CYS H 1 11 CYS HB2 . . 3.530 2.686 2.323 3.124 . 0 0 "[ . 1 . 2]" 1
218 1 11 CYS H 1 11 CYS HB3 . . 3.470 2.772 2.583 3.127 . 0 0 "[ . 1 . 2]" 1
219 1 11 CYS HA 1 12 ALA H . . 2.960 2.262 2.177 2.614 . 0 0 "[ . 1 . 2]" 1
220 1 11 CYS HA 1 12 ALA MB . . 4.140 3.978 3.754 4.129 . 0 0 "[ . 1 . 2]" 1
221 1 11 CYS HA 1 13 TYR H . . 4.400 3.918 3.506 4.457 0.057 7 0 "[ . 1 . 2]" 1
222 1 11 CYS HB2 1 12 ALA H . . 4.630 4.368 3.747 4.603 . 0 0 "[ . 1 . 2]" 1
223 1 11 CYS HB2 1 13 TYR H . . 5.130 4.477 4.202 4.882 . 0 0 "[ . 1 . 2]" 1
224 1 11 CYS HB2 1 37 CYS H . . 5.180 4.823 4.598 4.936 . 0 0 "[ . 1 . 2]" 1
225 1 11 CYS HB2 1 37 CYS HA . . 3.190 1.992 1.928 2.075 . 0 0 "[ . 1 . 2]" 1
226 1 11 CYS HB3 1 12 ALA H . . 4.710 3.937 3.068 4.270 . 0 0 "[ . 1 . 2]" 1
227 1 11 CYS HB3 1 13 TYR H . . 4.160 3.118 2.656 3.889 . 0 0 "[ . 1 . 2]" 1
228 1 11 CYS HB3 1 37 CYS HA . . 3.620 3.667 3.470 3.703 0.083 6 0 "[ . 1 . 2]" 1
229 1 12 ALA H 1 12 ALA MB . . 3.080 2.255 2.174 2.600 . 0 0 "[ . 1 . 2]" 1
230 1 12 ALA H 1 13 TYR H . . 3.490 2.851 2.206 3.220 . 0 0 "[ . 1 . 2]" 1
231 1 12 ALA H 1 13 TYR HA . . 5.090 5.127 4.573 5.177 0.087 5 0 "[ . 1 . 2]" 1
232 1 12 ALA H 1 13 TYR QE . . 5.500 4.588 3.850 5.343 . 0 0 "[ . 1 . 2]" 1
233 1 12 ALA MB 1 13 TYR H . . 3.820 3.494 2.854 3.744 . 0 0 "[ . 1 . 2]" 1
234 1 12 ALA MB 1 13 TYR HA . . 5.250 4.216 3.733 4.439 . 0 0 "[ . 1 . 2]" 1
235 1 12 ALA MB 1 13 TYR QD . . 4.220 3.435 2.501 4.111 . 0 0 "[ . 1 . 2]" 1
236 1 12 ALA MB 1 13 TYR QE . . 3.880 3.581 2.820 3.976 0.096 20 0 "[ . 1 . 2]" 1
237 1 13 TYR H 1 13 TYR HB2 . . 3.610 2.615 2.236 2.840 . 0 0 "[ . 1 . 2]" 1
238 1 13 TYR H 1 13 TYR HB3 . . 3.880 3.735 3.514 3.872 . 0 0 "[ . 1 . 2]" 1
239 1 13 TYR H 1 13 TYR QD . . 3.470 3.248 2.656 3.568 0.098 7 0 "[ . 1 . 2]" 1
240 1 13 TYR H 1 14 GLY H . . 4.850 4.381 4.046 4.662 . 0 0 "[ . 1 . 2]" 1
241 1 13 TYR HA 1 13 TYR QD . . 3.160 2.646 2.083 3.164 0.004 1 0 "[ . 1 . 2]" 1
242 1 13 TYR HA 1 13 TYR QE . . 4.500 4.469 4.183 4.600 0.100 1 0 "[ . 1 . 2]" 1
243 1 13 TYR HA 1 14 GLY H . . 3.030 2.282 2.099 2.431 . 0 0 "[ . 1 . 2]" 1
244 1 13 TYR HA 1 14 GLY HA3 . . 4.370 4.355 4.289 4.455 0.085 1 0 "[ . 1 . 2]" 1
245 1 13 TYR HA 1 15 ASP H . . 4.660 4.001 3.808 4.307 . 0 0 "[ . 1 . 2]" 1
246 1 13 TYR HA 1 18 THR MG . . 4.840 4.553 3.711 4.942 0.102 15 0 "[ . 1 . 2]" 1
247 1 13 TYR HA 1 19 ALA MB . . 5.350 4.900 4.511 5.426 0.076 18 0 "[ . 1 . 2]" 1
248 1 13 TYR HB2 1 14 GLY H . . 4.450 4.001 3.665 4.426 . 0 0 "[ . 1 . 2]" 1
249 1 13 TYR HB2 1 19 ALA HA . . 4.020 3.184 2.759 3.750 . 0 0 "[ . 1 . 2]" 1
250 1 13 TYR HB2 1 19 ALA MB . . 3.820 2.324 2.117 2.734 . 0 0 "[ . 1 . 2]" 1
251 1 13 TYR HB3 1 14 GLY H . . 3.730 2.917 2.412 3.764 0.034 7 0 "[ . 1 . 2]" 1
252 1 13 TYR HB3 1 15 ASP H . . 4.180 2.678 2.307 3.224 . 0 0 "[ . 1 . 2]" 1
253 1 13 TYR HB3 1 15 ASP HA . . 5.500 5.431 5.090 5.591 0.091 17 0 "[ . 1 . 2]" 1
254 1 13 TYR HB3 1 18 THR HB . . 3.940 3.106 2.596 3.989 0.049 10 0 "[ . 1 . 2]" 1
255 1 13 TYR HB3 1 18 THR MG . . 3.680 3.370 2.494 3.784 0.104 1 0 "[ . 1 . 2]" 1
256 1 13 TYR HB3 1 19 ALA H . . 4.540 3.468 3.002 4.076 . 0 0 "[ . 1 . 2]" 1
257 1 13 TYR HB3 1 19 ALA HA . . 4.110 3.678 3.045 4.191 0.081 6 0 "[ . 1 . 2]" 1
258 1 13 TYR HB3 1 19 ALA MB . . 4.090 3.060 2.407 3.717 . 0 0 "[ . 1 . 2]" 1
259 1 13 TYR QD 1 14 GLY H . . 4.050 3.797 3.193 4.139 0.089 11 0 "[ . 1 . 2]" 1
260 1 13 TYR QD 1 18 THR HB . . 4.850 3.633 2.481 4.751 . 0 0 "[ . 1 . 2]" 1
261 1 13 TYR QD 1 18 THR MG . . 3.770 2.639 2.065 3.655 . 0 0 "[ . 1 . 2]" 1
262 1 13 TYR QD 1 19 ALA H . . 4.550 4.177 2.922 4.622 0.072 16 0 "[ . 1 . 2]" 1
263 1 13 TYR QD 1 19 ALA HA . . 3.090 2.729 2.011 3.174 0.084 9 0 "[ . 1 . 2]" 1
264 1 13 TYR QD 1 19 ALA MB . . 3.610 3.194 2.744 3.545 . 0 0 "[ . 1 . 2]" 1
265 1 13 TYR QD 1 22 THR HB . . 4.380 4.077 3.446 4.471 0.091 1 0 "[ . 1 . 2]" 1
266 1 13 TYR QD 1 22 THR MG . . 4.380 4.074 3.664 4.466 0.086 13 0 "[ . 1 . 2]" 1
267 1 13 TYR QE 1 18 THR MG . . 4.210 3.145 2.136 4.318 0.108 18 0 "[ . 1 . 2]" 1
268 1 13 TYR QE 1 19 ALA MB . . 4.780 4.794 4.520 4.898 0.118 13 0 "[ . 1 . 2]" 1
269 1 13 TYR QE 1 22 THR HA . . 5.500 5.428 4.929 5.595 0.095 14 0 "[ . 1 . 2]" 1
270 1 13 TYR QE 1 22 THR MG . . 3.550 2.555 2.064 3.117 . 0 0 "[ . 1 . 2]" 1
271 1 14 GLY H 1 15 ASP H . . 3.520 2.580 2.104 3.414 . 0 0 "[ . 1 . 2]" 1
272 1 14 GLY H 1 18 THR MG . . 4.770 4.624 4.145 4.848 0.078 13 0 "[ . 1 . 2]" 1
273 1 14 GLY HA2 1 15 ASP HA . . 5.330 4.508 4.163 4.667 . 0 0 "[ . 1 . 2]" 1
274 1 14 GLY HA3 1 15 ASP H . . 3.500 3.422 3.146 3.615 0.115 2 0 "[ . 1 . 2]" 1
275 1 15 ASP H 1 15 ASP HB2 . . 3.790 2.783 2.405 3.356 . 0 0 "[ . 1 . 2]" 1
276 1 15 ASP H 1 16 SER H . . 4.830 4.269 3.980 4.437 . 0 0 "[ . 1 . 2]" 1
277 1 15 ASP H 1 16 SER HA . . 5.500 4.779 4.352 5.185 . 0 0 "[ . 1 . 2]" 1
278 1 15 ASP H 1 18 THR H . . 4.840 4.630 4.332 4.898 0.058 3 0 "[ . 1 . 2]" 1
279 1 15 ASP H 1 18 THR HB . . 3.940 3.334 2.888 3.792 . 0 0 "[ . 1 . 2]" 1
280 1 15 ASP H 1 18 THR MG . . 4.690 4.426 3.916 4.762 0.072 20 0 "[ . 1 . 2]" 1
281 1 15 ASP H 1 19 ALA H . . 4.480 3.830 3.587 4.027 . 0 0 "[ . 1 . 2]" 1
282 1 15 ASP H 1 19 ALA HA . . 5.500 5.453 5.255 5.572 0.072 6 0 "[ . 1 . 2]" 1
283 1 15 ASP H 1 19 ALA MB . . 4.950 3.779 3.517 4.035 . 0 0 "[ . 1 . 2]" 1
284 1 15 ASP HA 1 16 SER H . . 2.980 2.178 2.082 2.270 . 0 0 "[ . 1 . 2]" 1
285 1 15 ASP HA 1 16 SER HA . . 4.480 4.357 4.215 4.480 . 0 0 "[ . 1 . 2]" 1
286 1 15 ASP HA 1 16 SER QB . . 5.380 4.342 3.948 4.753 . 0 0 "[ . 1 . 2]" 1
287 1 15 ASP HA 1 17 ASN H . . 4.650 3.996 3.457 4.486 . 0 0 "[ . 1 . 2]" 1
288 1 15 ASP HA 1 18 THR HB . . 5.090 4.828 4.454 5.151 0.061 4 0 "[ . 1 . 2]" 1
289 1 15 ASP HA 1 19 ALA MB . . 5.340 5.051 4.912 5.139 . 0 0 "[ . 1 . 2]" 1
290 1 15 ASP HB2 1 17 ASN H . . 4.670 4.162 2.838 4.742 0.072 12 0 "[ . 1 . 2]" 1
291 1 15 ASP HB2 1 18 THR H . . 4.930 2.928 1.887 3.682 . 0 0 "[ . 1 . 2]" 1
292 1 15 ASP HB2 1 18 THR HB . . 4.300 2.522 2.038 2.999 . 0 0 "[ . 1 . 2]" 1
293 1 15 ASP HB2 1 18 THR MG . . 4.100 3.747 3.173 4.179 0.079 4 0 "[ . 1 . 2]" 1
294 1 15 ASP HB2 1 19 ALA H . . 4.460 4.023 3.515 4.543 0.083 10 0 "[ . 1 . 2]" 1
295 1 15 ASP HB3 1 16 SER H . . 3.380 3.297 2.862 3.470 0.090 11 0 "[ . 1 . 2]" 1
296 1 15 ASP HB3 1 16 SER HA . . 5.500 4.897 4.590 5.452 . 0 0 "[ . 1 . 2]" 1
297 1 15 ASP HB3 1 17 ASN H . . 4.300 2.911 2.339 3.473 . 0 0 "[ . 1 . 2]" 1
298 1 16 SER H 1 16 SER QB . . 3.680 2.472 2.009 2.875 . 0 0 "[ . 1 . 2]" 1
299 1 16 SER H 1 17 ASN H . . 3.690 2.740 2.430 3.020 . 0 0 "[ . 1 . 2]" 1
300 1 16 SER H 1 17 ASN QB . . 5.250 4.657 4.168 5.009 . 0 0 "[ . 1 . 2]" 1
301 1 16 SER H 1 19 ALA MB . . 5.160 4.522 4.365 4.707 . 0 0 "[ . 1 . 2]" 1
302 1 16 SER HA 1 17 ASN HA . . 5.250 4.846 4.682 4.979 . 0 0 "[ . 1 . 2]" 1
303 1 16 SER HA 1 18 THR H . . 5.070 4.779 4.367 5.104 0.034 1 0 "[ . 1 . 2]" 1
304 1 16 SER HA 1 19 ALA H . . 3.920 3.564 3.274 3.846 . 0 0 "[ . 1 . 2]" 1
305 1 16 SER HA 1 19 ALA MB . . 3.370 2.459 2.196 2.909 . 0 0 "[ . 1 . 2]" 1
306 1 16 SER HA 1 20 TRP H . . 4.410 3.641 3.393 3.844 . 0 0 "[ . 1 . 2]" 1
307 1 16 SER QB 1 17 ASN H . . 5.130 3.242 2.762 3.708 . 0 0 "[ . 1 . 2]" 1
308 1 16 SER QB 1 19 ALA MB . . 5.500 4.002 3.677 4.376 . 0 0 "[ . 1 . 2]" 1
309 1 17 ASN H 1 17 ASN QB . . 2.870 2.314 2.084 2.813 . 0 0 "[ . 1 . 2]" 1
310 1 17 ASN H 1 17 ASN HD21 . . 4.960 3.771 2.052 5.027 0.067 11 0 "[ . 1 . 2]" 1
311 1 17 ASN H 1 18 THR H . . 3.230 2.663 2.535 2.746 . 0 0 "[ . 1 . 2]" 1
312 1 17 ASN H 1 18 THR HA . . 5.110 5.185 5.160 5.196 0.086 17 0 "[ . 1 . 2]" 1
313 1 17 ASN H 1 18 THR HB . . 5.000 4.834 4.623 5.049 0.049 5 0 "[ . 1 . 2]" 1
314 1 17 ASN H 1 19 ALA H . . 4.840 4.049 3.656 4.387 . 0 0 "[ . 1 . 2]" 1
315 1 17 ASN HA 1 19 ALA H . . 4.890 4.617 4.375 4.936 0.046 14 0 "[ . 1 . 2]" 1
316 1 17 ASN HA 1 19 ALA MB . . 5.480 4.943 4.577 5.297 . 0 0 "[ . 1 . 2]" 1
317 1 17 ASN HA 1 20 TRP H . . 4.000 3.765 3.306 4.065 0.065 15 0 "[ . 1 . 2]" 1
318 1 17 ASN HA 1 20 TRP QB . . 3.570 2.748 2.297 3.161 . 0 0 "[ . 1 . 2]" 1
319 1 17 ASN HA 1 20 TRP HD1 . . 5.160 4.494 4.064 5.059 . 0 0 "[ . 1 . 2]" 1
320 1 17 ASN HA 1 21 THR H . . 4.340 3.656 3.236 4.054 . 0 0 "[ . 1 . 2]" 1
321 1 17 ASN HA 1 21 THR MG . . 5.430 5.533 5.451 5.553 0.123 13 0 "[ . 1 . 2]" 1
322 1 17 ASN QB 1 18 THR H . . 3.180 2.477 2.016 2.948 . 0 0 "[ . 1 . 2]" 1
323 1 17 ASN QB 1 18 THR HA . . 4.430 3.798 3.429 4.080 . 0 0 "[ . 1 . 2]" 1
324 1 17 ASN QB 1 18 THR HB . . 4.900 4.733 4.364 4.993 0.093 8 0 "[ . 1 . 2]" 1
325 1 17 ASN QB 1 19 ALA H . . 4.970 4.738 4.420 5.033 0.063 12 0 "[ . 1 . 2]" 1
326 1 17 ASN QB 1 21 THR MG . . 5.330 5.072 4.775 5.457 0.127 9 0 "[ . 1 . 2]" 1
327 1 17 ASN HD21 1 18 THR H . . 5.320 4.566 3.663 5.380 0.060 12 0 "[ . 1 . 2]" 1
328 1 18 THR H 1 18 THR HB . . 3.250 2.583 2.379 2.720 . 0 0 "[ . 1 . 2]" 1
329 1 18 THR H 1 18 THR MG . . 4.240 3.704 3.630 3.774 . 0 0 "[ . 1 . 2]" 1
330 1 18 THR H 1 19 ALA H . . 3.470 2.859 2.743 3.000 . 0 0 "[ . 1 . 2]" 1
331 1 18 THR H 1 19 ALA MB . . 5.220 4.451 4.304 4.624 . 0 0 "[ . 1 . 2]" 1
332 1 18 THR H 1 20 TRP H . . 4.890 4.677 4.375 4.955 0.065 18 0 "[ . 1 . 2]" 1
333 1 18 THR HA 1 18 THR MG . . 3.180 2.396 2.295 2.511 . 0 0 "[ . 1 . 2]" 1
334 1 18 THR HA 1 19 ALA MB . . 5.500 5.055 4.986 5.113 . 0 0 "[ . 1 . 2]" 1
335 1 18 THR HA 1 21 THR H . . 4.410 3.818 3.531 4.065 . 0 0 "[ . 1 . 2]" 1
336 1 18 THR HA 1 21 THR HB . . 3.730 2.930 2.516 3.274 . 0 0 "[ . 1 . 2]" 1
337 1 18 THR HA 1 21 THR MG . . 4.490 4.193 3.821 4.516 0.026 17 0 "[ . 1 . 2]" 1
338 1 18 THR HB 1 19 ALA H . . 3.450 2.628 2.352 3.019 . 0 0 "[ . 1 . 2]" 1
339 1 18 THR HB 1 19 ALA MB . . 4.930 4.094 3.839 4.367 . 0 0 "[ . 1 . 2]" 1
340 1 18 THR MG 1 19 ALA HA . . 4.460 3.991 3.549 4.256 . 0 0 "[ . 1 . 2]" 1
341 1 18 THR MG 1 19 ALA MB . . 5.300 4.476 4.144 4.696 . 0 0 "[ . 1 . 2]" 1
342 1 18 THR MG 1 21 THR H . . 5.500 5.220 4.747 5.528 0.028 7 0 "[ . 1 . 2]" 1
343 1 18 THR MG 1 22 THR HA . . 5.500 5.437 5.187 5.601 0.101 17 0 "[ . 1 . 2]" 1
344 1 18 THR MG 1 22 THR HB . . 4.620 4.486 4.189 4.692 0.072 4 0 "[ . 1 . 2]" 1
345 1 18 THR MG 1 22 THR MG . . 4.630 4.589 4.182 4.744 0.114 14 0 "[ . 1 . 2]" 1
346 1 19 ALA H 1 19 ALA MB . . 3.220 2.215 2.174 2.254 . 0 0 "[ . 1 . 2]" 1
347 1 19 ALA H 1 20 TRP H . . 3.570 3.016 2.811 3.133 . 0 0 "[ . 1 . 2]" 1
348 1 19 ALA HA 1 21 THR H . . 5.300 4.781 4.552 5.014 . 0 0 "[ . 1 . 2]" 1
349 1 19 ALA HA 1 22 THR HB . . 3.600 3.002 2.582 3.519 . 0 0 "[ . 1 . 2]" 1
350 1 19 ALA HA 1 22 THR MG . . 4.780 4.281 3.831 4.762 . 0 0 "[ . 1 . 2]" 1
351 1 19 ALA HA 1 38 PHE QR . . 5.500 4.729 4.193 5.156 . 0 0 "[ . 1 . 2]" 1
352 1 19 ALA MB 1 20 TRP H . . 3.620 2.229 2.133 2.405 . 0 0 "[ . 1 . 2]" 1
353 1 19 ALA MB 1 20 TRP HA . . 4.650 3.816 3.744 3.909 . 0 0 "[ . 1 . 2]" 1
354 1 19 ALA MB 1 20 TRP QB . . 4.290 3.651 3.533 3.848 . 0 0 "[ . 1 . 2]" 1
355 1 19 ALA MB 1 21 THR H . . 5.430 4.543 4.412 4.693 . 0 0 "[ . 1 . 2]" 1
356 1 19 ALA MB 1 22 THR MG . . 5.500 5.150 4.661 5.568 0.068 13 0 "[ . 1 . 2]" 1
357 1 19 ALA MB 1 37 CYS HA . . 5.090 4.797 4.422 5.111 0.021 9 0 "[ . 1 . 2]" 1
358 1 19 ALA MB 1 37 CYS QB . . 3.690 2.902 2.355 3.516 . 0 0 "[ . 1 . 2]" 1
359 1 19 ALA MB 1 38 PHE QR . . 5.500 2.462 2.034 3.169 . 0 0 "[ . 1 . 2]" 1
360 1 20 TRP H 1 20 TRP QB . . 3.060 2.172 2.142 2.232 . 0 0 "[ . 1 . 2]" 1
361 1 20 TRP H 1 20 TRP HD1 . . 4.950 4.853 4.689 4.958 0.008 2 0 "[ . 1 . 2]" 1
362 1 20 TRP H 1 20 TRP HE3 . . 4.690 4.733 4.635 4.770 0.080 15 0 "[ . 1 . 2]" 1
363 1 20 TRP H 1 21 THR H . . 3.580 2.976 2.837 3.100 . 0 0 "[ . 1 . 2]" 1
364 1 20 TRP HA 1 20 TRP HE3 . . 3.650 3.313 3.186 3.428 . 0 0 "[ . 1 . 2]" 1
365 1 20 TRP HA 1 20 TRP HZ3 . . 5.500 5.555 5.454 5.577 0.077 19 0 "[ . 1 . 2]" 1
366 1 20 TRP HA 1 23 CYS HB2 . . 4.550 2.799 2.598 3.134 . 0 0 "[ . 1 . 2]" 1
367 1 20 TRP HA 1 24 THR MG . . 4.580 3.631 3.531 3.768 . 0 0 "[ . 1 . 2]" 1
368 1 20 TRP QB 1 20 TRP HD1 . . 3.340 2.631 2.473 2.731 . 0 0 "[ . 1 . 2]" 1
369 1 20 TRP QB 1 20 TRP HE3 . . 3.580 2.571 2.518 2.636 . 0 0 "[ . 1 . 2]" 1
370 1 20 TRP QB 1 21 THR H . . 3.280 2.438 2.319 2.511 . 0 0 "[ . 1 . 2]" 1
371 1 20 TRP QB 1 21 THR HA . . 4.520 4.217 4.111 4.293 . 0 0 "[ . 1 . 2]" 1
372 1 20 TRP QB 1 24 THR MG . . 5.500 4.324 4.233 4.424 . 0 0 "[ . 1 . 2]" 1
373 1 20 TRP HD1 1 21 THR H . . 4.130 3.194 2.986 3.452 . 0 0 "[ . 1 . 2]" 1
374 1 20 TRP HD1 1 21 THR HA . . 3.650 2.939 2.786 3.158 . 0 0 "[ . 1 . 2]" 1
375 1 20 TRP HD1 1 21 THR MG . . 4.360 4.194 3.551 4.446 0.086 9 0 "[ . 1 . 2]" 1
376 1 20 TRP HD1 1 24 THR MG . . 4.810 3.569 3.290 3.825 . 0 0 "[ . 1 . 2]" 1
377 1 20 TRP HD1 1 25 THR MG . . 5.500 5.517 5.192 5.594 0.094 4 0 "[ . 1 . 2]" 1
378 1 20 TRP HE1 1 21 THR HA . . 5.090 4.730 4.488 4.962 . 0 0 "[ . 1 . 2]" 1
379 1 20 TRP HE1 1 24 THR MG . . 4.500 2.899 2.460 3.355 . 0 0 "[ . 1 . 2]" 1
380 1 20 TRP HE1 1 49 SER HB2 . . 5.340 4.587 3.771 5.405 0.065 8 0 "[ . 1 . 2]" 1
381 1 20 TRP HE1 1 49 SER HB3 . . 5.470 3.854 3.268 4.480 . 0 0 "[ . 1 . 2]" 1
382 1 20 TRP HE3 1 24 THR MG . . 5.230 4.531 4.284 4.828 . 0 0 "[ . 1 . 2]" 1
383 1 20 TRP HE3 1 45 ALA MB . . 5.090 4.912 4.546 5.188 0.098 3 0 "[ . 1 . 2]" 1
384 1 20 TRP HE3 1 46 CYS H . . 5.500 5.037 4.531 5.522 0.022 7 0 "[ . 1 . 2]" 1
385 1 20 TRP HE3 1 46 CYS HA . . 5.100 4.363 3.787 4.686 . 0 0 "[ . 1 . 2]" 1
386 1 20 TRP HE3 1 46 CYS QB . . 4.700 2.874 2.479 3.153 . 0 0 "[ . 1 . 2]" 1
387 1 20 TRP HH2 1 24 THR MG . . 5.090 4.814 4.548 5.160 0.070 19 0 "[ . 1 . 2]" 1
388 1 20 TRP HH2 1 45 ALA HA . . 4.600 4.106 3.883 4.561 . 0 0 "[ . 1 . 2]" 1
389 1 20 TRP HH2 1 45 ALA MB . . 3.400 2.373 2.107 2.651 . 0 0 "[ . 1 . 2]" 1
390 1 20 TRP HH2 1 46 CYS H . . 4.410 3.705 3.385 4.092 . 0 0 "[ . 1 . 2]" 1
391 1 20 TRP HH2 1 46 CYS HA . . 3.790 2.973 2.671 3.340 . 0 0 "[ . 1 . 2]" 1
392 1 20 TRP HH2 1 46 CYS QB . . 4.700 3.755 3.409 4.086 . 0 0 "[ . 1 . 2]" 1
393 1 20 TRP HH2 1 49 SER HB2 . . 4.990 3.655 3.171 4.138 . 0 0 "[ . 1 . 2]" 1
394 1 20 TRP HH2 1 49 SER HB3 . . 4.460 4.486 3.867 5.063 0.603 14 4 "[ *. 1* +. - 2]" 1
395 1 20 TRP HZ2 1 24 THR MG . . 4.460 3.680 3.413 3.975 . 0 0 "[ . 1 . 2]" 1
396 1 20 TRP HZ2 1 45 ALA MB . . 4.530 4.379 4.097 4.631 0.101 3 0 "[ . 1 . 2]" 1
397 1 20 TRP HZ2 1 46 CYS HA . . 4.600 3.544 3.244 3.951 . 0 0 "[ . 1 . 2]" 1
398 1 20 TRP HZ2 1 49 SER HA . . 5.160 5.078 4.807 5.228 0.068 6 0 "[ . 1 . 2]" 1
399 1 20 TRP HZ2 1 49 SER HB2 . . 3.810 2.817 2.451 3.143 . 0 0 "[ . 1 . 2]" 1
400 1 20 TRP HZ2 1 49 SER HB3 . . 3.840 2.993 2.739 3.311 . 0 0 "[ . 1 . 2]" 1
401 1 20 TRP HZ3 1 24 THR MG . . 5.370 5.143 4.797 5.448 0.078 4 0 "[ . 1 . 2]" 1
402 1 20 TRP HZ3 1 42 GLY HA2 . . 5.150 3.382 3.004 4.101 . 0 0 "[ . 1 . 2]" 1
403 1 20 TRP HZ3 1 42 GLY HA3 . . 5.110 3.997 3.545 5.000 . 0 0 "[ . 1 . 2]" 1
404 1 20 TRP HZ3 1 45 ALA HA . . 5.400 5.283 4.785 5.470 0.070 3 0 "[ . 1 . 2]" 1
405 1 20 TRP HZ3 1 45 ALA MB . . 3.960 2.743 2.398 3.073 . 0 0 "[ . 1 . 2]" 1
406 1 20 TRP HZ3 1 46 CYS H . . 4.110 3.210 2.762 3.621 . 0 0 "[ . 1 . 2]" 1
407 1 20 TRP HZ3 1 46 CYS HA . . 3.910 3.444 2.991 3.720 . 0 0 "[ . 1 . 2]" 1
408 1 20 TRP HZ3 1 46 CYS QB . . 3.650 2.480 2.250 2.681 . 0 0 "[ . 1 . 2]" 1
409 1 21 THR H 1 21 THR HB . . 3.180 2.531 2.248 2.966 . 0 0 "[ . 1 . 2]" 1
410 1 21 THR H 1 21 THR MG . . 3.760 3.682 3.619 3.756 . 0 0 "[ . 1 . 2]" 1
411 1 21 THR H 1 22 THR H . . 3.500 2.863 2.756 2.963 . 0 0 "[ . 1 . 2]" 1
412 1 21 THR H 1 22 THR HA . . 5.500 5.429 5.337 5.490 . 0 0 "[ . 1 . 2]" 1
413 1 21 THR H 1 25 THR MG . . 5.500 5.574 5.485 5.601 0.101 2 0 "[ . 1 . 2]" 1
414 1 21 THR HA 1 21 THR MG . . 3.130 2.349 2.140 2.528 . 0 0 "[ . 1 . 2]" 1
415 1 21 THR HA 1 24 THR H . . 4.070 3.247 2.811 3.598 . 0 0 "[ . 1 . 2]" 1
416 1 21 THR HA 1 24 THR MG . . 4.560 3.834 3.525 4.136 . 0 0 "[ . 1 . 2]" 1
417 1 21 THR HA 1 25 THR H . . 5.450 4.766 4.284 5.053 . 0 0 "[ . 1 . 2]" 1
418 1 21 THR HA 1 25 THR MG . . 3.870 3.310 3.190 3.416 . 0 0 "[ . 1 . 2]" 1
419 1 21 THR HB 1 22 THR H . . 3.380 2.802 2.502 3.095 . 0 0 "[ . 1 . 2]" 1
420 1 21 THR MG 1 22 THR H . . 4.180 3.718 3.318 4.016 . 0 0 "[ . 1 . 2]" 1
421 1 21 THR MG 1 22 THR HA . . 4.290 3.989 3.647 4.379 0.089 16 0 "[ . 1 . 2]" 1
422 1 21 THR MG 1 24 THR MG . . 5.500 5.065 4.590 5.353 . 0 0 "[ . 1 . 2]" 1
423 1 21 THR MG 1 25 THR H . . 5.500 4.850 4.494 5.104 . 0 0 "[ . 1 . 2]" 1
424 1 21 THR MG 1 25 THR HB . . 5.300 4.523 4.196 4.714 . 0 0 "[ . 1 . 2]" 1
425 1 22 THR H 1 22 THR HB . . 3.190 2.474 2.268 2.687 . 0 0 "[ . 1 . 2]" 1
426 1 22 THR H 1 22 THR MG . . 4.140 3.756 3.695 3.808 . 0 0 "[ . 1 . 2]" 1
427 1 22 THR H 1 23 CYS H . . 3.500 2.764 2.592 2.909 . 0 0 "[ . 1 . 2]" 1
428 1 22 THR H 1 24 THR H . . 4.870 4.048 3.912 4.142 . 0 0 "[ . 1 . 2]" 1
429 1 22 THR HA 1 22 THR MG . . 3.120 2.411 2.277 2.562 . 0 0 "[ . 1 . 2]" 1
430 1 22 THR HA 1 24 THR H . . 4.910 4.002 3.689 4.332 . 0 0 "[ . 1 . 2]" 1
431 1 22 THR HA 1 25 THR H . . 4.290 3.652 3.394 3.991 . 0 0 "[ . 1 . 2]" 1
432 1 22 THR HB 1 23 CYS H . . 3.380 2.659 2.517 2.866 . 0 0 "[ . 1 . 2]" 1
433 1 22 THR MG 1 23 CYS H . . 4.210 3.456 3.165 3.719 . 0 0 "[ . 1 . 2]" 1
434 1 22 THR MG 1 23 CYS HA . . 4.520 3.627 3.335 3.882 . 0 0 "[ . 1 . 2]" 1
435 1 22 THR MG 1 24 THR H . . 5.500 4.867 4.590 5.205 . 0 0 "[ . 1 . 2]" 1
436 1 22 THR MG 1 25 THR H . . 5.500 4.619 4.318 4.959 . 0 0 "[ . 1 . 2]" 1
437 1 22 THR MG 1 29 THR HB . . 4.960 4.461 3.974 4.916 . 0 0 "[ . 1 . 2]" 1
438 1 22 THR MG 1 30 CYS HA . . 5.500 3.998 3.701 4.478 . 0 0 "[ . 1 . 2]" 1
439 1 23 CYS H 1 23 CYS HB2 . . 3.480 2.663 2.496 2.727 . 0 0 "[ . 1 . 2]" 1
440 1 23 CYS H 1 24 THR H . . 3.450 2.857 2.730 2.936 . 0 0 "[ . 1 . 2]" 1
441 1 23 CYS H 1 24 THR MG . . 4.780 4.288 4.147 4.418 . 0 0 "[ . 1 . 2]" 1
442 1 23 CYS HA 1 30 CYS H . . 5.440 4.682 4.492 4.779 . 0 0 "[ . 1 . 2]" 1
443 1 23 CYS HA 1 30 CYS HA . . 3.300 2.352 2.067 2.540 . 0 0 "[ . 1 . 2]" 1
444 1 23 CYS HA 1 31 TYR H . . 4.330 4.402 4.340 4.420 0.090 3 0 "[ . 1 . 2]" 1
445 1 23 CYS HA 1 33 CYS H . . 5.180 3.777 3.532 4.403 . 0 0 "[ . 1 . 2]" 1
446 1 23 CYS HB2 1 24 THR H . . 4.650 3.166 2.828 3.446 . 0 0 "[ . 1 . 2]" 1
447 1 23 CYS HB2 1 24 THR MG . . 4.680 2.792 2.580 3.198 . 0 0 "[ . 1 . 2]" 1
448 1 23 CYS HB2 1 34 CYS HA . . 4.620 3.814 3.489 4.141 . 0 0 "[ . 1 . 2]" 1
449 1 23 CYS HB3 1 24 THR H . . 4.940 4.138 3.938 4.293 . 0 0 "[ . 1 . 2]" 1
450 1 23 CYS HB3 1 24 THR HA . . 5.500 4.635 4.352 4.841 . 0 0 "[ . 1 . 2]" 1
451 1 23 CYS HB3 1 24 THR MG . . 4.940 3.753 3.524 4.005 . 0 0 "[ . 1 . 2]" 1
452 1 23 CYS HB3 1 31 TYR H . . 5.130 5.037 4.888 5.185 0.055 5 0 "[ . 1 . 2]" 1
453 1 23 CYS HB3 1 33 CYS H . . 4.960 4.041 3.750 4.532 . 0 0 "[ . 1 . 2]" 1
454 1 23 CYS HB3 1 34 CYS H . . 3.570 2.569 2.349 2.918 . 0 0 "[ . 1 . 2]" 1
455 1 23 CYS HB3 1 50 ALA MB . . 5.500 3.930 3.715 4.131 . 0 0 "[ . 1 . 2]" 1
456 1 24 THR H 1 24 THR HB . . 4.100 3.705 3.627 3.786 . 0 0 "[ . 1 . 2]" 1
457 1 24 THR H 1 24 THR MG . . 3.730 2.784 2.484 3.036 . 0 0 "[ . 1 . 2]" 1
458 1 24 THR H 1 25 THR MG . . 4.740 3.671 3.538 3.818 . 0 0 "[ . 1 . 2]" 1
459 1 24 THR H 1 50 ALA MB . . 5.500 4.540 4.181 4.970 . 0 0 "[ . 1 . 2]" 1
460 1 24 THR HA 1 24 THR MG . . 3.280 2.376 2.274 2.447 . 0 0 "[ . 1 . 2]" 1
461 1 24 THR HA 1 25 THR MG . . 5.430 4.396 4.266 4.544 . 0 0 "[ . 1 . 2]" 1
462 1 24 THR HA 1 31 TYR H . . 4.510 4.327 3.988 4.566 0.056 4 0 "[ . 1 . 2]" 1
463 1 24 THR HA 1 50 ALA H . . 4.820 4.648 4.314 4.878 0.058 3 0 "[ . 1 . 2]" 1
464 1 24 THR HA 1 50 ALA HA . . 2.760 2.060 1.926 2.373 . 0 0 "[ . 1 . 2]" 1
465 1 24 THR HA 1 50 ALA MB . . 3.200 2.490 2.178 2.870 . 0 0 "[ . 1 . 2]" 1
466 1 24 THR HA 1 51 GLN H . . 3.550 2.970 2.394 3.431 . 0 0 "[ . 1 . 2]" 1
467 1 24 THR MG 1 25 THR H . . 4.720 4.468 4.413 4.519 . 0 0 "[ . 1 . 2]" 1
468 1 24 THR MG 1 25 THR MG . . 5.360 4.493 4.185 4.664 . 0 0 "[ . 1 . 2]" 1
469 1 24 THR MG 1 46 CYS HA . . 3.770 3.146 2.946 3.389 . 0 0 "[ . 1 . 2]" 1
470 1 24 THR MG 1 46 CYS QB . . 4.950 3.761 3.534 4.004 . 0 0 "[ . 1 . 2]" 1
471 1 24 THR MG 1 49 SER H . . 5.020 4.009 3.714 4.234 . 0 0 "[ . 1 . 2]" 1
472 1 24 THR MG 1 49 SER HA . . 5.310 4.391 4.096 4.725 . 0 0 "[ . 1 . 2]" 1
473 1 24 THR MG 1 49 SER HB2 . . 4.090 3.293 2.626 4.146 0.056 1 0 "[ . 1 . 2]" 1
474 1 24 THR MG 1 49 SER HB3 . . 3.940 2.623 2.093 3.466 . 0 0 "[ . 1 . 2]" 1
475 1 24 THR MG 1 50 ALA H . . 4.200 3.361 2.981 3.688 . 0 0 "[ . 1 . 2]" 1
476 1 24 THR MG 1 50 ALA MB . . 3.990 2.336 2.161 2.763 . 0 0 "[ . 1 . 2]" 1
477 1 24 THR MG 1 51 GLN H . . 4.700 4.021 3.754 4.254 . 0 0 "[ . 1 . 2]" 1
478 1 25 THR H 1 25 THR HB . . 4.180 3.804 3.706 3.874 . 0 0 "[ . 1 . 2]" 1
479 1 25 THR H 1 25 THR MG . . 3.900 3.044 2.855 3.230 . 0 0 "[ . 1 . 2]" 1
480 1 25 THR H 1 26 PRO HA . . 5.500 4.954 4.792 5.197 . 0 0 "[ . 1 . 2]" 1
481 1 25 THR H 1 50 ALA MB . . 5.500 4.906 4.677 5.148 . 0 0 "[ . 1 . 2]" 1
482 1 25 THR HA 1 25 THR MG . . 3.440 2.432 2.368 2.583 . 0 0 "[ . 1 . 2]" 1
483 1 25 THR HA 1 26 PRO HB3 . . 5.030 4.943 4.765 5.083 0.053 10 0 "[ . 1 . 2]" 1
484 1 25 THR HA 1 26 PRO HD2 . . 3.330 2.647 2.390 2.898 . 0 0 "[ . 1 . 2]" 1
485 1 25 THR HA 1 26 PRO HD3 . . 3.560 2.465 2.353 2.623 . 0 0 "[ . 1 . 2]" 1
486 1 25 THR HA 1 26 PRO QG . . 4.770 4.209 4.086 4.346 . 0 0 "[ . 1 . 2]" 1
487 1 25 THR HA 1 51 GLN H . . 4.530 4.276 3.826 4.606 0.076 11 0 "[ . 1 . 2]" 1
488 1 25 THR HA 1 52 CYS HA . . 5.080 3.987 3.245 5.170 0.090 19 0 "[ . 1 . 2]" 1
489 1 25 THR HB 1 26 PRO HD2 . . 3.520 2.114 2.008 2.244 . 0 0 "[ . 1 . 2]" 1
490 1 25 THR HB 1 26 PRO HD3 . . 3.220 3.459 3.221 3.586 0.366 1 0 "[ . 1 . 2]" 1
491 1 25 THR HB 1 26 PRO QG . . 4.320 3.828 3.626 3.972 . 0 0 "[ . 1 . 2]" 1
492 1 25 THR MG 1 26 PRO HD2 . . 4.090 3.391 3.264 3.593 . 0 0 "[ . 1 . 2]" 1
493 1 25 THR MG 1 26 PRO HD3 . . 3.980 4.028 3.803 4.171 0.191 10 0 "[ . 1 . 2]" 1
494 1 25 THR MG 1 26 PRO QG . . 5.100 4.810 4.698 4.980 . 0 0 "[ . 1 . 2]" 1
495 1 25 THR MG 1 51 GLN H . . 5.480 4.838 4.325 5.302 . 0 0 "[ . 1 . 2]" 1
496 1 26 PRO HA 1 27 GLY H . . 2.810 2.162 2.101 2.265 . 0 0 "[ . 1 . 2]" 1
497 1 26 PRO HA 1 30 CYS HB2 . . 3.840 2.655 2.273 3.132 . 0 0 "[ . 1 . 2]" 1
498 1 26 PRO HA 1 30 CYS HB3 . . 4.110 3.856 3.389 4.157 0.047 3 0 "[ . 1 . 2]" 1
499 1 26 PRO HB2 1 27 GLY H . . 3.840 3.641 3.260 3.919 0.079 2 0 "[ . 1 . 2]" 1
500 1 26 PRO HB3 1 27 GLY H . . 4.290 4.012 3.742 4.237 . 0 0 "[ . 1 . 2]" 1
501 1 27 GLY H 1 28 GLN H . . 4.650 4.281 3.899 4.385 . 0 0 "[ . 1 . 2]" 1
502 1 27 GLY H 1 30 CYS H . . 4.320 4.128 3.729 4.392 0.072 6 0 "[ . 1 . 2]" 1
503 1 27 GLY H 1 30 CYS HA . . 5.160 4.597 4.108 5.171 0.011 15 0 "[ . 1 . 2]" 1
504 1 27 GLY H 1 30 CYS HB2 . . 3.740 2.684 2.263 3.295 . 0 0 "[ . 1 . 2]" 1
505 1 27 GLY H 1 30 CYS HB3 . . 4.410 4.018 3.653 4.461 0.051 19 0 "[ . 1 . 2]" 1
506 1 27 GLY HA2 1 28 GLN H . . 3.200 2.670 2.463 3.030 . 0 0 "[ . 1 . 2]" 1
507 1 27 GLY HA2 1 28 GLN QB . . 4.900 4.708 4.549 4.985 0.085 1 0 "[ . 1 . 2]" 1
508 1 27 GLY HA3 1 28 GLN H . . 3.270 2.495 2.196 2.660 . 0 0 "[ . 1 . 2]" 1
509 1 27 GLY HA3 1 28 GLN HE21 . . 4.490 3.832 2.957 4.569 0.079 8 0 "[ . 1 . 2]" 1
510 1 27 GLY HA3 1 29 THR H . . 4.570 3.407 2.868 3.689 . 0 0 "[ . 1 . 2]" 1
511 1 28 GLN H 1 28 GLN QB . . 2.990 2.547 2.288 2.941 . 0 0 "[ . 1 . 2]" 1
512 1 28 GLN H 1 28 GLN HE21 . . 4.850 2.734 1.829 3.815 . 0 0 "[ . 1 . 2]" 1
513 1 28 GLN H 1 28 GLN QG . . 3.920 2.683 1.916 3.407 . 0 0 "[ . 1 . 2]" 1
514 1 28 GLN H 1 29 THR H . . 3.570 2.881 2.276 3.282 . 0 0 "[ . 1 . 2]" 1
515 1 28 GLN H 1 29 THR MG . . 4.870 4.820 4.004 4.958 0.088 17 0 "[ . 1 . 2]" 1
516 1 28 GLN HA 1 28 GLN QG . . 3.790 3.501 3.404 3.579 . 0 0 "[ . 1 . 2]" 1
517 1 28 GLN HA 1 29 THR MG . . 4.590 4.114 3.814 4.298 . 0 0 "[ . 1 . 2]" 1
518 1 28 GLN QB 1 29 THR H . . 3.750 3.616 3.349 3.816 0.066 1 0 "[ . 1 . 2]" 1
519 1 28 GLN QB 1 29 THR HA . . 4.780 4.777 4.539 4.869 0.089 6 0 "[ . 1 . 2]" 1
520 1 28 GLN QB 1 29 THR MG . . 3.870 2.928 2.463 3.302 . 0 0 "[ . 1 . 2]" 1
521 1 28 GLN QG 1 29 THR H . . 5.120 2.552 1.898 3.240 . 0 0 "[ . 1 . 2]" 1
522 1 28 GLN QG 1 29 THR HA . . 5.500 4.397 4.127 5.285 . 0 0 "[ . 1 . 2]" 1
523 1 28 GLN QG 1 29 THR MG . . 4.300 2.565 2.141 3.846 . 0 0 "[ . 1 . 2]" 1
524 1 29 THR H 1 29 THR MG . . 3.510 3.275 3.059 3.445 . 0 0 "[ . 1 . 2]" 1
525 1 29 THR H 1 30 CYS HA . . 5.290 4.407 4.268 4.625 . 0 0 "[ . 1 . 2]" 1
526 1 29 THR H 1 30 CYS HB2 . . 4.820 4.599 4.416 4.763 . 0 0 "[ . 1 . 2]" 1
527 1 29 THR H 1 30 CYS HB3 . . 5.370 5.419 5.259 5.444 0.074 12 0 "[ . 1 . 2]" 1
528 1 29 THR HA 1 29 THR HB . . 2.990 2.484 2.408 2.617 . 0 0 "[ . 1 . 2]" 1
529 1 29 THR HA 1 29 THR MG . . 3.090 2.385 2.233 2.471 . 0 0 "[ . 1 . 2]" 1
530 1 29 THR HA 1 30 CYS HB3 . . 5.420 4.807 4.667 4.944 . 0 0 "[ . 1 . 2]" 1
531 1 29 THR HA 1 32 THR H . . 4.720 4.305 3.862 4.786 0.066 16 0 "[ . 1 . 2]" 1
532 1 29 THR HA 1 32 THR MG . . 4.690 4.787 4.747 4.799 0.109 10 0 "[ . 1 . 2]" 1
533 1 29 THR HA 1 33 CYS H . . 4.450 3.765 3.503 3.913 . 0 0 "[ . 1 . 2]" 1
534 1 29 THR HB 1 30 CYS H . . 4.400 4.174 4.044 4.356 . 0 0 "[ . 1 . 2]" 1
535 1 29 THR HB 1 32 THR MG . . 5.390 4.761 4.240 5.361 . 0 0 "[ . 1 . 2]" 1
536 1 29 THR HB 1 33 CYS H . . 3.940 3.213 2.814 3.825 . 0 0 "[ . 1 . 2]" 1
537 1 29 THR HB 1 33 CYS HA . . 4.990 3.208 2.979 3.636 . 0 0 "[ . 1 . 2]" 1
538 1 29 THR HB 1 33 CYS HB3 . . 4.360 3.271 2.822 3.682 . 0 0 "[ . 1 . 2]" 1
539 1 29 THR MG 1 32 THR MG . . 4.780 4.174 3.730 4.569 . 0 0 "[ . 1 . 2]" 1
540 1 29 THR MG 1 33 CYS H . . 5.120 4.413 4.151 4.626 . 0 0 "[ . 1 . 2]" 1
541 1 29 THR MG 1 33 CYS HB2 . . 4.710 3.561 3.315 3.771 . 0 0 "[ . 1 . 2]" 1
542 1 30 CYS H 1 30 CYS HB2 . . 3.080 2.820 2.725 2.956 . 0 0 "[ . 1 . 2]" 1
543 1 30 CYS H 1 30 CYS HB3 . . 3.240 2.537 2.418 2.627 . 0 0 "[ . 1 . 2]" 1
544 1 30 CYS H 1 31 TYR H . . 4.040 3.831 3.389 4.102 0.062 16 0 "[ . 1 . 2]" 1
545 1 30 CYS H 1 33 CYS H . . 4.980 3.993 3.492 4.297 . 0 0 "[ . 1 . 2]" 1
546 1 30 CYS H 1 33 CYS HB3 . . 4.470 4.497 4.143 4.554 0.084 14 0 "[ . 1 . 2]" 1
547 1 30 CYS HA 1 31 TYR H . . 3.300 3.129 2.801 3.288 . 0 0 "[ . 1 . 2]" 1
548 1 30 CYS HA 1 32 THR H . . 4.710 4.787 4.771 4.802 0.092 10 0 "[ . 1 . 2]" 1
549 1 30 CYS HA 1 50 ALA MB . . 5.330 4.619 4.331 4.966 . 0 0 "[ . 1 . 2]" 1
550 1 30 CYS HB2 1 52 CYS HB3 . . 4.940 3.351 2.411 5.239 0.299 4 0 "[ . 1 . 2]" 1
551 1 30 CYS HB3 1 31 TYR H . . 4.880 2.291 2.095 2.603 . 0 0 "[ . 1 . 2]" 1
552 1 30 CYS HB3 1 52 CYS HB2 . . 3.970 3.991 2.658 4.406 0.436 14 0 "[ . 1 . 2]" 1
553 1 30 CYS HB3 1 52 CYS HB3 . . 4.340 3.198 2.693 4.048 . 0 0 "[ . 1 . 2]" 1
554 1 31 TYR H 1 31 TYR HB2 . . 4.150 2.292 2.254 2.400 . 0 0 "[ . 1 . 2]" 1
555 1 31 TYR H 1 33 CYS H . . 5.080 4.544 4.410 4.629 . 0 0 "[ . 1 . 2]" 1
556 1 31 TYR H 1 34 CYS H . . 5.130 5.100 4.943 5.193 0.063 8 0 "[ . 1 . 2]" 1
557 1 31 TYR H 1 50 ALA HA . . 5.500 5.111 4.471 5.559 0.059 11 0 "[ . 1 . 2]" 1
558 1 31 TYR H 1 50 ALA MB . . 4.120 2.878 2.394 3.253 . 0 0 "[ . 1 . 2]" 1
559 1 31 TYR HA 1 31 TYR QE . . 5.320 4.841 4.568 5.055 . 0 0 "[ . 1 . 2]" 1
560 1 31 TYR HA 1 34 CYS H . . 4.390 3.504 3.324 3.617 . 0 0 "[ . 1 . 2]" 1
561 1 31 TYR HA 1 35 SER H . . 5.500 5.530 5.351 5.583 0.083 15 0 "[ . 1 . 2]" 1
562 1 31 TYR HA 1 50 ALA MB . . 3.730 2.248 2.006 2.487 . 0 0 "[ . 1 . 2]" 1
563 1 31 TYR HB2 1 32 THR H . . 3.840 3.901 3.845 3.923 0.083 14 0 "[ . 1 . 2]" 1
564 1 31 TYR HB2 1 50 ALA MB . . 3.960 2.676 2.275 2.994 . 0 0 "[ . 1 . 2]" 1
565 1 31 TYR HB3 1 32 THR H . . 3.310 2.553 2.474 2.622 . 0 0 "[ . 1 . 2]" 1
566 1 31 TYR HB3 1 50 ALA MB . . 4.350 3.975 3.565 4.270 . 0 0 "[ . 1 . 2]" 1
567 1 31 TYR QD 1 32 THR H . . 3.750 3.059 2.640 3.164 . 0 0 "[ . 1 . 2]" 1
568 1 31 TYR QD 1 32 THR HA . . 3.540 2.983 2.831 3.321 . 0 0 "[ . 1 . 2]" 1
569 1 31 TYR QD 1 32 THR MG . . 4.520 3.984 3.546 4.565 0.045 14 0 "[ . 1 . 2]" 1
570 1 31 TYR QD 1 34 CYS H . . 5.120 5.190 5.041 5.225 0.105 6 0 "[ . 1 . 2]" 1
571 1 31 TYR QD 1 47 GLN HA . . 3.720 2.994 2.730 3.405 . 0 0 "[ . 1 . 2]" 1
572 1 31 TYR QD 1 47 GLN QE . . 4.660 3.007 2.793 3.449 . 0 0 "[ . 1 . 2]" 1
573 1 31 TYR QD 1 47 GLN HG2 . . 5.500 4.145 3.211 5.524 0.024 8 0 "[ . 1 . 2]" 1
574 1 31 TYR QD 1 47 GLN HG3 . . 5.050 4.923 4.590 5.434 0.384 15 0 "[ . 1 . 2]" 1
575 1 31 TYR QD 1 50 ALA MB . . 3.120 2.251 2.069 2.550 . 0 0 "[ . 1 . 2]" 1
576 1 31 TYR QE 1 32 THR H . . 5.250 5.308 4.913 5.350 0.100 10 0 "[ . 1 . 2]" 1
577 1 31 TYR QE 1 32 THR HA . . 4.730 4.344 3.940 4.717 . 0 0 "[ . 1 . 2]" 1
578 1 31 TYR QE 1 32 THR MG . . 5.500 4.851 4.244 5.589 0.089 14 0 "[ . 1 . 2]" 1
579 1 31 TYR QE 1 47 GLN HA . . 3.690 3.353 3.034 3.761 0.071 17 0 "[ . 1 . 2]" 1
580 1 31 TYR QE 1 47 GLN HB2 . . 3.890 3.967 3.911 3.990 0.100 16 0 "[ . 1 . 2]" 1
581 1 31 TYR QE 1 47 GLN HB3 . . 3.470 2.361 2.221 2.586 . 0 0 "[ . 1 . 2]" 1
582 1 31 TYR QE 1 47 GLN QE . . 4.250 2.826 2.423 3.451 . 0 0 "[ . 1 . 2]" 1
583 1 31 TYR QE 1 47 GLN HG3 . . 4.310 4.355 3.704 4.868 0.558 14 1 "[ . 1 +. 2]" 1
584 1 31 TYR QE 1 48 MET H . . 5.180 5.136 4.682 5.277 0.097 6 0 "[ . 1 . 2]" 1
585 1 31 TYR QE 1 48 MET HA . . 5.280 4.650 3.756 5.347 0.067 6 0 "[ . 1 . 2]" 1
586 1 31 TYR QE 1 50 ALA MB . . 4.200 3.851 3.466 4.279 0.079 17 0 "[ . 1 . 2]" 1
587 1 32 THR H 1 32 THR MG . . 3.780 3.675 3.472 3.837 0.057 8 0 "[ . 1 . 2]" 1
588 1 32 THR H 1 33 CYS H . . 3.650 2.771 2.626 2.882 . 0 0 "[ . 1 . 2]" 1
589 1 32 THR H 1 34 CYS H . . 5.090 4.255 4.118 4.378 . 0 0 "[ . 1 . 2]" 1
590 1 32 THR H 1 47 GLN QE . . 4.760 4.471 3.958 4.704 . 0 0 "[ . 1 . 2]" 1
591 1 32 THR H 1 50 ALA MB . . 5.500 5.046 4.646 5.289 . 0 0 "[ . 1 . 2]" 1
592 1 32 THR HA 1 32 THR MG . . 2.970 2.172 2.071 2.335 . 0 0 "[ . 1 . 2]" 1
593 1 32 THR HA 1 47 GLN QE . . 5.280 2.744 2.374 2.972 . 0 0 "[ . 1 . 2]" 1
594 1 32 THR MG 1 33 CYS H . . 4.140 3.926 3.435 4.151 0.011 19 0 "[ . 1 . 2]" 1
595 1 32 THR MG 1 33 CYS HA . . 4.640 4.270 3.797 4.642 0.002 17 0 "[ . 1 . 2]" 1
596 1 32 THR MG 1 33 CYS HB2 . . 5.500 5.325 4.738 5.600 0.100 19 0 "[ . 1 . 2]" 1
597 1 32 THR MG 1 34 CYS H . . 5.500 5.055 4.877 5.223 . 0 0 "[ . 1 . 2]" 1
598 1 32 THR MG 1 35 SER H . . 5.500 4.252 3.968 4.451 . 0 0 "[ . 1 . 2]" 1
599 1 32 THR MG 1 36 SER H . . 5.500 4.188 3.804 5.006 . 0 0 "[ . 1 . 2]" 1
600 1 32 THR MG 1 47 GLN QE . . 4.120 3.945 3.662 4.088 . 0 0 "[ . 1 . 2]" 1
601 1 33 CYS H 1 33 CYS HB2 . . 3.820 2.711 2.197 2.955 . 0 0 "[ . 1 . 2]" 1
602 1 33 CYS H 1 34 CYS H . . 3.590 2.697 2.549 2.944 . 0 0 "[ . 1 . 2]" 1
603 1 33 CYS H 1 35 SER H . . 5.170 4.202 4.029 4.512 . 0 0 "[ . 1 . 2]" 1
604 1 33 CYS HA 1 35 SER H . . 4.340 3.839 3.504 4.189 . 0 0 "[ . 1 . 2]" 1
605 1 33 CYS HA 1 36 SER H . . 3.840 2.869 2.666 3.097 . 0 0 "[ . 1 . 2]" 1
606 1 33 CYS HA 1 36 SER HB3 . . 4.980 4.123 3.313 4.882 . 0 0 "[ . 1 . 2]" 1
607 1 33 CYS HA 1 37 CYS H . . 4.930 4.625 3.830 5.006 0.076 17 0 "[ . 1 . 2]" 1
608 1 34 CYS H 1 34 CYS HB3 . . 3.590 3.564 3.481 3.624 0.034 20 0 "[ . 1 . 2]" 1
609 1 34 CYS H 1 35 SER H . . 3.610 2.745 2.630 2.855 . 0 0 "[ . 1 . 2]" 1
610 1 34 CYS H 1 36 SER H . . 5.180 4.205 3.978 4.481 . 0 0 "[ . 1 . 2]" 1
611 1 34 CYS H 1 37 CYS QB . . 4.910 4.789 4.551 4.859 . 0 0 "[ . 1 . 2]" 1
612 1 34 CYS HA 1 37 CYS QB . . 4.050 3.741 3.368 3.971 . 0 0 "[ . 1 . 2]" 1
613 1 34 CYS HA 1 38 PHE H . . 5.010 4.510 3.984 5.076 0.066 7 0 "[ . 1 . 2]" 1
614 1 34 CYS HA 1 38 PHE HB2 . . 5.220 3.926 3.438 4.444 . 0 0 "[ . 1 . 2]" 1
615 1 34 CYS HA 1 46 CYS QB . . 4.860 2.901 2.810 3.082 . 0 0 "[ . 1 . 2]" 1
616 1 34 CYS HA 1 47 GLN H . . 4.660 4.744 4.735 4.751 0.091 10 0 "[ . 1 . 2]" 1
617 1 34 CYS HA 1 50 ALA MB . . 5.100 5.198 5.166 5.222 0.122 17 0 "[ . 1 . 2]" 1
618 1 34 CYS HB2 1 35 SER H . . 4.470 2.656 2.478 2.898 . 0 0 "[ . 1 . 2]" 1
619 1 34 CYS HB2 1 35 SER HA . . 5.500 4.382 4.226 4.585 . 0 0 "[ . 1 . 2]" 1
620 1 34 CYS HB2 1 43 GLU HG2 . . 5.500 3.877 2.873 5.020 . 0 0 "[ . 1 . 2]" 1
621 1 34 CYS HB2 1 43 GLU HG3 . . 5.080 4.025 2.747 5.134 0.054 6 0 "[ . 1 . 2]" 1
622 1 34 CYS HB2 1 46 CYS QB . . 4.000 3.662 3.595 3.753 . 0 0 "[ . 1 . 2]" 1
623 1 34 CYS HB2 1 47 GLN H . . 3.650 3.612 3.460 3.698 0.048 12 0 "[ . 1 . 2]" 1
624 1 34 CYS HB2 1 47 GLN HG2 . . 4.500 2.591 2.119 3.155 . 0 0 "[ . 1 . 2]" 1
625 1 34 CYS HB2 1 47 GLN HG3 . . 4.800 2.941 2.122 4.276 . 0 0 "[ . 1 . 2]" 1
626 1 34 CYS HB3 1 35 SER H . . 4.150 3.696 3.497 3.899 . 0 0 "[ . 1 . 2]" 1
627 1 34 CYS HB3 1 43 GLU HG3 . . 5.200 3.903 2.450 5.007 . 0 0 "[ . 1 . 2]" 1
628 1 34 CYS HB3 1 47 GLN H . . 4.360 2.606 2.484 2.712 . 0 0 "[ . 1 . 2]" 1
629 1 34 CYS HB3 1 47 GLN QE . . 5.370 3.932 3.484 4.445 . 0 0 "[ . 1 . 2]" 1
630 1 34 CYS HB3 1 47 GLN HG2 . . 4.430 3.040 2.516 3.526 . 0 0 "[ . 1 . 2]" 1
631 1 34 CYS HB3 1 47 GLN HG3 . . 4.710 3.073 2.207 4.492 . 0 0 "[ . 1 . 2]" 1
632 1 35 SER H 1 35 SER HB2 . . 3.880 2.683 2.057 3.766 . 0 0 "[ . 1 . 2]" 1
633 1 35 SER H 1 35 SER HB3 . . 3.700 2.739 2.073 3.649 . 0 0 "[ . 1 . 2]" 1
634 1 35 SER H 1 37 CYS H . . 4.850 4.438 3.937 4.912 0.062 11 0 "[ . 1 . 2]" 1
635 1 35 SER H 1 37 CYS QB . . 5.010 4.902 4.683 4.963 . 0 0 "[ . 1 . 2]" 1
636 1 35 SER HA 1 36 SER HA . . 5.180 4.647 4.432 4.754 . 0 0 "[ . 1 . 2]" 1
637 1 35 SER HA 1 38 PHE H . . 5.100 4.123 3.626 4.615 . 0 0 "[ . 1 . 2]" 1
638 1 35 SER HA 1 43 GLU HB2 . . 4.220 2.752 2.322 3.431 . 0 0 "[ . 1 . 2]" 1
639 1 35 SER HA 1 43 GLU HB3 . . 4.540 4.145 3.819 4.517 . 0 0 "[ . 1 . 2]" 1
640 1 35 SER HA 1 43 GLU HG2 . . 4.250 3.394 2.424 4.317 0.067 13 0 "[ . 1 . 2]" 1
641 1 35 SER HA 1 43 GLU HG3 . . 3.800 2.289 2.046 3.144 . 0 0 "[ . 1 . 2]" 1
642 1 35 SER HB3 1 36 SER H . . 4.210 3.095 2.486 4.290 0.080 2 0 "[ . 1 . 2]" 1
643 1 36 SER H 1 36 SER HB3 . . 4.000 3.378 2.723 3.930 . 0 0 "[ . 1 . 2]" 1
644 1 36 SER H 1 37 CYS H . . 3.640 2.998 2.454 3.441 . 0 0 "[ . 1 . 2]" 1
645 1 36 SER H 1 37 CYS QB . . 4.240 4.040 3.472 4.224 . 0 0 "[ . 1 . 2]" 1
646 1 36 SER HA 1 38 PHE H . . 5.060 4.423 3.836 5.001 . 0 0 "[ . 1 . 2]" 1
647 1 36 SER HB2 1 37 CYS H . . 5.230 4.249 3.324 4.675 . 0 0 "[ . 1 . 2]" 1
648 1 36 SER HB3 1 37 CYS H . . 5.030 4.509 4.138 4.698 . 0 0 "[ . 1 . 2]" 1
649 1 37 CYS H 1 37 CYS QB . . 3.500 2.798 2.227 3.164 . 0 0 "[ . 1 . 2]" 1
650 1 37 CYS H 1 38 PHE H . . 3.380 1.930 1.697 2.341 . 0 0 "[ . 1 . 2]" 1
651 1 37 CYS H 1 38 PHE HA . . 5.290 4.549 4.179 5.001 . 0 0 "[ . 1 . 2]" 1
652 1 37 CYS QB 1 38 PHE H . . 4.000 3.107 2.650 3.450 . 0 0 "[ . 1 . 2]" 1
653 1 38 PHE H 1 39 ASP H . . 5.020 4.432 4.284 4.525 . 0 0 "[ . 1 . 2]" 1
654 1 38 PHE HA 1 39 ASP H . . 3.140 2.312 2.229 2.386 . 0 0 "[ . 1 . 2]" 1
655 1 38 PHE HA 1 39 ASP HB2 . . 4.860 4.926 4.874 4.941 0.081 5 0 "[ . 1 . 2]" 1
656 1 38 PHE HA 1 42 GLY HA3 . . 5.100 4.814 4.468 5.163 0.063 12 0 "[ . 1 . 2]" 1
657 1 38 PHE HA 1 43 GLU H . . 5.230 5.294 5.245 5.314 0.084 13 0 "[ . 1 . 2]" 1
658 1 38 PHE HB2 1 39 ASP H . . 4.220 3.825 3.518 4.088 . 0 0 "[ . 1 . 2]" 1
659 1 38 PHE HB2 1 42 GLY H . . 4.930 4.448 3.826 4.980 0.050 3 0 "[ . 1 . 2]" 1
660 1 38 PHE HB2 1 43 GLU H . . 4.290 3.244 2.869 3.548 . 0 0 "[ . 1 . 2]" 1
661 1 38 PHE HB2 1 43 GLU HB2 . . 4.710 3.698 3.272 4.089 . 0 0 "[ . 1 . 2]" 1
662 1 38 PHE HB3 1 39 ASP H . . 3.760 2.588 2.336 3.004 . 0 0 "[ . 1 . 2]" 1
663 1 38 PHE HB3 1 39 ASP HA . . 4.980 4.715 4.556 5.006 0.026 17 0 "[ . 1 . 2]" 1
664 1 38 PHE HB3 1 42 GLY H . . 4.330 3.420 3.234 3.634 . 0 0 "[ . 1 . 2]" 1
665 1 38 PHE HB3 1 43 GLU H . . 4.210 3.212 2.920 3.481 . 0 0 "[ . 1 . 2]" 1
666 1 39 ASP H 1 39 ASP HB2 . . 3.360 2.646 2.565 2.757 . 0 0 "[ . 1 . 2]" 1
667 1 39 ASP H 1 39 ASP HB3 . . 3.710 3.686 3.655 3.720 0.010 8 0 "[ . 1 . 2]" 1
668 1 39 ASP H 1 40 VAL H . . 4.640 4.624 4.563 4.671 0.031 3 0 "[ . 1 . 2]" 1
669 1 39 ASP H 1 41 VAL H . . 5.240 4.981 4.537 5.286 0.046 19 0 "[ . 1 . 2]" 1
670 1 39 ASP H 1 42 GLY H . . 4.700 3.916 3.601 4.232 . 0 0 "[ . 1 . 2]" 1
671 1 39 ASP H 1 42 GLY HA3 . . 4.650 4.162 3.751 4.484 . 0 0 "[ . 1 . 2]" 1
672 1 39 ASP H 1 43 GLU H . . 4.970 4.484 4.339 4.642 . 0 0 "[ . 1 . 2]" 1
673 1 39 ASP HA 1 39 ASP HB2 . . 2.980 3.038 3.026 3.045 0.065 8 0 "[ . 1 . 2]" 1
674 1 39 ASP HA 1 39 ASP HB3 . . 2.930 2.469 2.438 2.530 . 0 0 "[ . 1 . 2]" 1
675 1 39 ASP HA 1 40 VAL H . . 3.020 2.328 2.245 2.415 . 0 0 "[ . 1 . 2]" 1
676 1 39 ASP HA 1 40 VAL HA . . 4.270 4.344 4.329 4.351 0.081 15 0 "[ . 1 . 2]" 1
677 1 39 ASP HA 1 41 VAL H . . 4.680 4.380 4.142 4.589 . 0 0 "[ . 1 . 2]" 1
678 1 39 ASP HA 1 41 VAL MG2 . . 5.500 5.207 4.880 5.479 . 0 0 "[ . 1 . 2]" 1
679 1 39 ASP HA 1 43 GLU H . . 4.950 4.866 4.781 4.967 0.017 9 0 "[ . 1 . 2]" 1
680 1 39 ASP HB2 1 40 VAL H . . 3.430 3.471 3.374 3.503 0.073 11 0 "[ . 1 . 2]" 1
681 1 39 ASP HB2 1 40 VAL HA . . 5.090 5.048 4.914 5.152 0.062 4 0 "[ . 1 . 2]" 1
682 1 39 ASP HB2 1 40 VAL MG1 . . 3.640 3.725 3.671 3.745 0.105 10 0 "[ . 1 . 2]" 1
683 1 39 ASP HB2 1 40 VAL MG2 . . 5.500 5.603 5.587 5.621 0.121 7 0 "[ . 1 . 2]" 1
684 1 39 ASP HB2 1 41 VAL H . . 5.240 2.767 2.565 3.086 . 0 0 "[ . 1 . 2]" 1
685 1 39 ASP HB3 1 40 VAL H . . 3.060 2.348 2.214 2.452 . 0 0 "[ . 1 . 2]" 1
686 1 39 ASP HB3 1 40 VAL HB . . 4.590 4.417 4.260 4.512 . 0 0 "[ . 1 . 2]" 1
687 1 39 ASP HB3 1 40 VAL MG1 . . 3.940 2.533 2.394 2.676 . 0 0 "[ . 1 . 2]" 1
688 1 39 ASP HB3 1 40 VAL MG2 . . 5.020 4.964 4.784 5.102 0.082 20 0 "[ . 1 . 2]" 1
689 1 39 ASP HB3 1 41 VAL H . . 4.570 2.764 2.379 3.063 . 0 0 "[ . 1 . 2]" 1
690 1 40 VAL H 1 40 VAL HB . . 2.990 2.345 2.294 2.407 . 0 0 "[ . 1 . 2]" 1
691 1 40 VAL H 1 40 VAL MG1 . . 3.310 2.026 1.893 2.235 . 0 0 "[ . 1 . 2]" 1
692 1 40 VAL H 1 40 VAL MG2 . . 3.580 3.655 3.628 3.670 0.090 11 0 "[ . 1 . 2]" 1
693 1 40 VAL H 1 41 VAL H . . 3.650 3.078 2.929 3.202 . 0 0 "[ . 1 . 2]" 1
694 1 40 VAL H 1 41 VAL MG2 . . 4.880 4.130 3.944 4.321 . 0 0 "[ . 1 . 2]" 1
695 1 40 VAL H 1 42 GLY H . . 5.120 4.456 4.335 4.638 . 0 0 "[ . 1 . 2]" 1
696 1 40 VAL HA 1 40 VAL HB . . 2.810 2.383 2.332 2.422 . 0 0 "[ . 1 . 2]" 1
697 1 40 VAL HA 1 40 VAL MG1 . . 3.310 3.278 3.260 3.295 . 0 0 "[ . 1 . 2]" 1
698 1 40 VAL HA 1 40 VAL MG2 . . 3.150 2.392 2.281 2.479 . 0 0 "[ . 1 . 2]" 1
699 1 40 VAL HA 1 41 VAL MG2 . . 5.040 4.865 4.794 4.954 . 0 0 "[ . 1 . 2]" 1
700 1 40 VAL HA 1 42 GLY H . . 4.850 4.315 4.051 4.609 . 0 0 "[ . 1 . 2]" 1
701 1 40 VAL HA 1 43 GLU H . . 3.980 3.406 3.212 3.605 . 0 0 "[ . 1 . 2]" 1
702 1 40 VAL HA 1 43 GLU HB2 . . 3.880 3.005 2.558 3.462 . 0 0 "[ . 1 . 2]" 1
703 1 40 VAL HA 1 43 GLU HB3 . . 3.550 2.221 2.042 2.536 . 0 0 "[ . 1 . 2]" 1
704 1 40 VAL HA 1 43 GLU HG2 . . 5.200 4.652 3.927 5.043 . 0 0 "[ . 1 . 2]" 1
705 1 40 VAL HA 1 43 GLU HG3 . . 5.350 4.397 3.783 5.244 . 0 0 "[ . 1 . 2]" 1
706 1 40 VAL HA 1 44 GLN H . . 4.460 3.900 3.561 4.264 . 0 0 "[ . 1 . 2]" 1
707 1 40 VAL HB 1 41 VAL H . . 4.260 4.099 4.007 4.252 . 0 0 "[ . 1 . 2]" 1
708 1 40 VAL HB 1 41 VAL MG2 . . 4.900 4.756 4.643 4.892 . 0 0 "[ . 1 . 2]" 1
709 1 40 VAL MG1 1 41 VAL H . . 3.780 2.264 2.089 2.515 . 0 0 "[ . 1 . 2]" 1
710 1 40 VAL MG1 1 41 VAL HA . . 4.350 3.621 3.390 3.817 . 0 0 "[ . 1 . 2]" 1
711 1 40 VAL MG1 1 41 VAL HB . . 4.960 4.198 4.004 4.357 . 0 0 "[ . 1 . 2]" 1
712 1 40 VAL MG1 1 41 VAL MG1 . . 5.300 4.289 4.134 4.479 . 0 0 "[ . 1 . 2]" 1
713 1 40 VAL MG1 1 42 GLY H . . 5.290 4.409 4.286 4.595 . 0 0 "[ . 1 . 2]" 1
714 1 40 VAL MG1 1 43 GLU H . . 5.500 5.057 4.961 5.148 . 0 0 "[ . 1 . 2]" 1
715 1 40 VAL MG2 1 41 VAL H . . 4.090 3.532 3.234 3.735 . 0 0 "[ . 1 . 2]" 1
716 1 40 VAL MG2 1 41 VAL HA . . 4.710 3.567 3.330 3.781 . 0 0 "[ . 1 . 2]" 1
717 1 40 VAL MG2 1 41 VAL HB . . 5.500 5.425 5.110 5.574 0.074 5 0 "[ . 1 . 2]" 1
718 1 40 VAL MG2 1 42 GLY H . . 5.500 5.031 4.807 5.329 . 0 0 "[ . 1 . 2]" 1
719 1 40 VAL MG2 1 43 GLU H . . 5.500 4.827 4.686 4.984 . 0 0 "[ . 1 . 2]" 1
720 1 40 VAL MG2 1 43 GLU HB3 . . 5.500 3.571 3.229 4.020 . 0 0 "[ . 1 . 2]" 1
721 1 41 VAL H 1 41 VAL HB . . 3.040 2.669 2.592 2.724 . 0 0 "[ . 1 . 2]" 1
722 1 41 VAL H 1 41 VAL MG1 . . 4.150 3.744 3.707 3.780 . 0 0 "[ . 1 . 2]" 1
723 1 41 VAL H 1 41 VAL MG2 . . 3.260 1.926 1.857 2.008 . 0 0 "[ . 1 . 2]" 1
724 1 41 VAL H 1 42 GLY H . . 3.200 2.624 2.486 2.726 . 0 0 "[ . 1 . 2]" 1
725 1 41 VAL H 1 43 GLU H . . 4.380 3.986 3.762 4.194 . 0 0 "[ . 1 . 2]" 1
726 1 41 VAL HA 1 41 VAL MG1 . . 3.190 2.309 2.238 2.399 . 0 0 "[ . 1 . 2]" 1
727 1 41 VAL HA 1 41 VAL MG2 . . 3.090 2.558 2.463 2.642 . 0 0 "[ . 1 . 2]" 1
728 1 41 VAL HA 1 43 GLU H . . 4.870 4.638 4.465 4.885 0.015 3 0 "[ . 1 . 2]" 1
729 1 41 VAL HA 1 44 GLN H . . 4.310 4.048 3.711 4.235 . 0 0 "[ . 1 . 2]" 1
730 1 41 VAL HA 1 44 GLN QB . . 4.260 3.844 3.284 4.347 0.087 8 0 "[ . 1 . 2]" 1
731 1 41 VAL HA 1 45 ALA H . . 4.820 4.637 4.180 4.882 0.062 13 0 "[ . 1 . 2]" 1
732 1 41 VAL HA 1 45 ALA MB . . 5.170 4.776 4.451 5.226 0.056 13 0 "[ . 1 . 2]" 1
733 1 41 VAL HB 1 42 GLY H . . 3.280 2.833 2.586 3.138 . 0 0 "[ . 1 . 2]" 1
734 1 41 VAL HB 1 43 GLU H . . 5.180 5.045 4.847 5.247 0.067 7 0 "[ . 1 . 2]" 1
735 1 41 VAL MG1 1 42 GLY H . . 4.160 3.897 3.717 4.094 . 0 0 "[ . 1 . 2]" 1
736 1 41 VAL MG1 1 42 GLY HA2 . . 4.630 4.052 3.799 4.309 . 0 0 "[ . 1 . 2]" 1
737 1 41 VAL MG1 1 42 GLY HA3 . . 5.420 4.827 4.616 5.047 . 0 0 "[ . 1 . 2]" 1
738 1 41 VAL MG1 1 44 GLN H . . 5.500 5.365 5.010 5.556 0.056 15 0 "[ . 1 . 2]" 1
739 1 41 VAL MG1 1 44 GLN QB . . 5.500 4.818 4.192 5.472 . 0 0 "[ . 1 . 2]" 1
740 1 41 VAL MG1 1 45 ALA H . . 5.210 4.949 4.237 5.263 0.053 2 0 "[ . 1 . 2]" 1
741 1 41 VAL MG2 1 42 GLY H . . 4.290 3.754 3.581 3.884 . 0 0 "[ . 1 . 2]" 1
742 1 41 VAL MG2 1 43 GLU H . . 5.500 5.268 5.130 5.439 . 0 0 "[ . 1 . 2]" 1
743 1 42 GLY H 1 43 GLU H . . 3.570 2.309 2.100 2.717 . 0 0 "[ . 1 . 2]" 1
744 1 42 GLY H 1 45 ALA MB . . 5.500 4.723 4.517 4.999 . 0 0 "[ . 1 . 2]" 1
745 1 42 GLY HA2 1 45 ALA H . . 4.370 3.393 3.096 3.991 . 0 0 "[ . 1 . 2]" 1
746 1 42 GLY HA2 1 45 ALA MB . . 3.800 2.454 2.188 3.251 . 0 0 "[ . 1 . 2]" 1
747 1 42 GLY HA2 1 46 CYS H . . 5.080 3.857 3.594 4.207 . 0 0 "[ . 1 . 2]" 1
748 1 42 GLY HA3 1 45 ALA H . . 4.750 4.642 4.443 4.809 0.059 3 0 "[ . 1 . 2]" 1
749 1 42 GLY HA3 1 45 ALA MB . . 4.550 3.915 3.695 4.587 0.037 3 0 "[ . 1 . 2]" 1
750 1 43 GLU H 1 43 GLU HB2 . . 3.470 2.503 2.322 2.633 . 0 0 "[ . 1 . 2]" 1
751 1 43 GLU H 1 43 GLU HB3 . . 3.430 2.481 2.196 2.759 . 0 0 "[ . 1 . 2]" 1
752 1 43 GLU H 1 43 GLU HG2 . . 4.970 4.438 4.322 4.563 . 0 0 "[ . 1 . 2]" 1
753 1 43 GLU H 1 43 GLU HG3 . . 5.080 4.510 4.356 4.659 . 0 0 "[ . 1 . 2]" 1
754 1 43 GLU H 1 44 GLN H . . 3.550 3.091 2.870 3.330 . 0 0 "[ . 1 . 2]" 1
755 1 43 GLU H 1 45 ALA H . . 5.000 4.182 4.039 4.355 . 0 0 "[ . 1 . 2]" 1
756 1 43 GLU H 1 45 ALA MB . . 5.500 4.832 4.617 5.105 . 0 0 "[ . 1 . 2]" 1
757 1 43 GLU HA 1 43 GLU HG2 . . 4.270 2.872 2.291 3.447 . 0 0 "[ . 1 . 2]" 1
758 1 43 GLU HA 1 46 CYS H . . 4.290 3.673 3.475 3.930 . 0 0 "[ . 1 . 2]" 1
759 1 43 GLU HA 1 46 CYS QB . . 4.190 2.758 2.502 3.110 . 0 0 "[ . 1 . 2]" 1
760 1 43 GLU HA 1 47 GLN H . . 5.010 3.731 3.505 3.915 . 0 0 "[ . 1 . 2]" 1
761 1 43 GLU HA 1 47 GLN HG2 . . 4.980 4.588 3.462 5.419 0.439 9 0 "[ . 1 . 2]" 1
762 1 43 GLU HB2 1 44 GLN H . . 4.050 3.868 3.678 3.978 . 0 0 "[ . 1 . 2]" 1
763 1 43 GLU HG2 1 44 GLN H . . 4.810 3.708 3.069 4.427 . 0 0 "[ . 1 . 2]" 1
764 1 43 GLU HG2 1 47 GLN QE . . 5.050 3.578 2.904 4.307 . 0 0 "[ . 1 . 2]" 1
765 1 43 GLU HG3 1 44 GLN H . . 5.350 4.556 4.273 4.809 . 0 0 "[ . 1 . 2]" 1
766 1 43 GLU HG3 1 44 GLN HA . . 5.380 5.015 4.533 5.446 0.066 15 0 "[ . 1 . 2]" 1
767 1 43 GLU HG3 1 47 GLN QE . . 5.440 3.759 2.683 4.623 . 0 0 "[ . 1 . 2]" 1
768 1 44 GLN H 1 44 GLN QB . . 3.030 2.170 2.064 2.432 . 0 0 "[ . 1 . 2]" 1
769 1 44 GLN H 1 44 GLN HG2 . . 4.420 4.181 2.144 4.494 0.074 17 0 "[ . 1 . 2]" 1
770 1 44 GLN H 1 44 GLN HG3 . . 4.230 4.218 3.295 4.448 0.218 3 0 "[ . 1 . 2]" 1
771 1 44 GLN H 1 45 ALA H . . 3.310 2.649 2.600 2.703 . 0 0 "[ . 1 . 2]" 1
772 1 44 GLN H 1 45 ALA HA . . 5.160 5.240 5.227 5.245 0.085 10 0 "[ . 1 . 2]" 1
773 1 44 GLN H 1 45 ALA MB . . 5.500 4.359 4.298 4.434 . 0 0 "[ . 1 . 2]" 1
774 1 44 GLN H 1 46 CYS H . . 5.030 4.220 3.988 4.450 . 0 0 "[ . 1 . 2]" 1
775 1 44 GLN HA 1 44 GLN HG2 . . 3.920 3.108 2.278 3.843 . 0 0 "[ . 1 . 2]" 1
776 1 44 GLN HA 1 44 GLN HG3 . . 3.910 2.749 2.235 3.857 . 0 0 "[ . 1 . 2]" 1
777 1 44 GLN HA 1 46 CYS H . . 5.330 4.372 3.981 4.765 . 0 0 "[ . 1 . 2]" 1
778 1 44 GLN HA 1 47 GLN H . . 3.820 3.585 3.207 3.843 0.023 10 0 "[ . 1 . 2]" 1
779 1 44 GLN HA 1 47 GLN HA . . 5.500 5.407 4.988 5.575 0.075 6 0 "[ . 1 . 2]" 1
780 1 44 GLN HA 1 47 GLN HB2 . . 3.680 2.667 2.333 3.103 . 0 0 "[ . 1 . 2]" 1
781 1 44 GLN HA 1 47 GLN HG3 . . 5.200 3.696 2.505 4.009 . 0 0 "[ . 1 . 2]" 1
782 1 44 GLN HA 1 48 MET H . . 4.620 4.105 3.590 4.672 0.052 2 0 "[ . 1 . 2]" 1
783 1 44 GLN QB 1 45 ALA H . . 3.470 2.879 2.425 3.564 0.094 10 0 "[ . 1 . 2]" 1
784 1 44 GLN QB 1 45 ALA HA . . 5.160 4.220 3.983 4.775 . 0 0 "[ . 1 . 2]" 1
785 1 44 GLN QB 1 45 ALA MB . . 4.860 4.036 3.700 4.682 . 0 0 "[ . 1 . 2]" 1
786 1 44 GLN HG2 1 45 ALA H . . 5.450 4.128 2.529 4.774 . 0 0 "[ . 1 . 2]" 1
787 1 44 GLN HG2 1 45 ALA HA . . 5.130 4.397 3.581 5.201 0.071 2 0 "[ . 1 . 2]" 1
788 1 45 ALA H 1 45 ALA MB . . 3.150 2.255 2.210 2.341 . 0 0 "[ . 1 . 2]" 1
789 1 45 ALA H 1 46 CYS H . . 3.380 2.567 2.289 2.727 . 0 0 "[ . 1 . 2]" 1
790 1 45 ALA H 1 46 CYS HA . . 5.400 5.245 5.005 5.407 0.007 11 0 "[ . 1 . 2]" 1
791 1 45 ALA H 1 47 GLN H . . 4.720 4.315 4.018 4.511 . 0 0 "[ . 1 . 2]" 1
792 1 45 ALA HA 1 48 MET H . . 3.960 3.753 3.452 4.031 0.071 13 0 "[ . 1 . 2]" 1
793 1 45 ALA HA 1 48 MET QB . . 3.810 3.714 2.802 3.910 0.100 11 0 "[ . 1 . 2]" 1
794 1 45 ALA HA 1 48 MET QG . . 4.670 2.454 1.993 3.459 . 0 0 "[ . 1 . 2]" 1
795 1 45 ALA MB 1 46 CYS H . . 3.600 2.643 2.336 2.916 . 0 0 "[ . 1 . 2]" 1
796 1 45 ALA MB 1 48 MET H . . 5.500 4.822 4.503 5.127 . 0 0 "[ . 1 . 2]" 1
797 1 45 ALA MB 1 48 MET QB . . 5.330 4.922 4.103 5.159 . 0 0 "[ . 1 . 2]" 1
798 1 46 CYS H 1 46 CYS QB . . 3.380 2.137 2.097 2.178 . 0 0 "[ . 1 . 2]" 1
799 1 46 CYS H 1 47 GLN H . . 3.660 2.755 2.527 3.084 . 0 0 "[ . 1 . 2]" 1
800 1 46 CYS H 1 48 MET H . . 4.810 4.092 3.842 4.263 . 0 0 "[ . 1 . 2]" 1
801 1 46 CYS HA 1 48 MET H . . 5.220 4.264 3.758 4.588 . 0 0 "[ . 1 . 2]" 1
802 1 46 CYS HA 1 49 SER H . . 4.390 3.333 3.091 3.523 . 0 0 "[ . 1 . 2]" 1
803 1 46 CYS HA 1 49 SER HA . . 5.240 5.310 5.293 5.322 0.082 8 0 "[ . 1 . 2]" 1
804 1 46 CYS HA 1 49 SER HB2 . . 4.510 2.857 2.353 3.599 . 0 0 "[ . 1 . 2]" 1
805 1 46 CYS HA 1 49 SER HB3 . . 3.860 3.449 2.513 4.437 0.577 4 1 "[ +. 1 . 2]" 1
806 1 46 CYS HA 1 50 ALA H . . 4.910 4.387 3.939 4.868 . 0 0 "[ . 1 . 2]" 1
807 1 46 CYS HA 1 50 ALA MB . . 5.500 4.134 3.943 4.316 . 0 0 "[ . 1 . 2]" 1
808 1 47 GLN H 1 47 GLN HB2 . . 3.190 2.586 2.417 2.751 . 0 0 "[ . 1 . 2]" 1
809 1 47 GLN H 1 47 GLN HB3 . . 3.540 3.608 3.576 3.622 0.082 19 0 "[ . 1 . 2]" 1
810 1 47 GLN H 1 47 GLN HG3 . . 4.200 2.803 2.202 3.787 . 0 0 "[ . 1 . 2]" 1
811 1 47 GLN H 1 48 MET H . . 3.540 3.031 2.913 3.111 . 0 0 "[ . 1 . 2]" 1
812 1 47 GLN H 1 49 SER H . . 4.830 4.248 4.112 4.565 . 0 0 "[ . 1 . 2]" 1
813 1 47 GLN H 1 50 ALA H . . 5.250 4.848 4.596 5.123 . 0 0 "[ . 1 . 2]" 1
814 1 47 GLN H 1 50 ALA MB . . 5.500 4.095 4.007 4.270 . 0 0 "[ . 1 . 2]" 1
815 1 47 GLN HA 1 47 GLN HG2 . . 3.820 2.629 2.158 3.357 . 0 0 "[ . 1 . 2]" 1
816 1 47 GLN HA 1 47 GLN HG3 . . 3.720 3.351 2.926 3.802 0.082 8 0 "[ . 1 . 2]" 1
817 1 47 GLN HA 1 50 ALA H . . 4.080 3.323 3.154 3.583 . 0 0 "[ . 1 . 2]" 1
818 1 47 GLN HA 1 50 ALA MB . . 3.740 2.269 2.124 2.510 . 0 0 "[ . 1 . 2]" 1
819 1 47 GLN HB3 1 48 MET H . . 4.120 3.768 3.432 4.165 0.045 4 0 "[ . 1 . 2]" 1
820 1 47 GLN HB3 1 48 MET HA . . 5.500 4.544 4.341 4.776 . 0 0 "[ . 1 . 2]" 1
821 1 47 GLN HG3 1 48 MET H . . 5.180 4.817 4.515 5.253 0.073 13 0 "[ . 1 . 2]" 1
822 1 47 GLN HG3 1 50 ALA MB . . 5.500 4.912 4.339 5.577 0.077 10 0 "[ . 1 . 2]" 1
823 1 48 MET H 1 48 MET QB . . 3.010 2.464 2.266 2.780 . 0 0 "[ . 1 . 2]" 1
824 1 48 MET H 1 48 MET QG . . 3.880 2.390 2.097 2.771 . 0 0 "[ . 1 . 2]" 1
825 1 48 MET H 1 49 SER H . . 3.360 2.563 2.181 2.814 . 0 0 "[ . 1 . 2]" 1
826 1 48 MET H 1 50 ALA H . . 4.300 3.940 3.660 4.170 . 0 0 "[ . 1 . 2]" 1
827 1 48 MET H 1 50 ALA MB . . 4.500 4.539 4.221 4.599 0.099 14 0 "[ . 1 . 2]" 1
828 1 48 MET HA 1 48 MET QG . . 3.690 3.238 2.622 3.516 . 0 0 "[ . 1 . 2]" 1
829 1 48 MET HA 1 50 ALA H . . 4.500 3.958 3.727 4.363 . 0 0 "[ . 1 . 2]" 1
830 1 48 MET QB 1 49 SER H . . 3.640 3.544 2.514 3.747 0.107 6 0 "[ . 1 . 2]" 1
831 1 48 MET QB 1 49 SER HA . . 4.780 4.628 4.053 4.858 0.078 6 0 "[ . 1 . 2]" 1
832 1 48 MET QG 1 49 SER H . . 5.120 3.090 2.431 4.347 . 0 0 "[ . 1 . 2]" 1
833 1 48 MET QG 1 50 ALA H . . 5.500 4.861 4.471 5.347 . 0 0 "[ . 1 . 2]" 1
834 1 49 SER H 1 49 SER HB2 . . 3.690 2.457 2.135 2.853 . 0 0 "[ . 1 . 2]" 1
835 1 49 SER H 1 49 SER HB3 . . 3.330 3.203 2.592 3.743 0.413 3 0 "[ . 1 . 2]" 1
836 1 49 SER H 1 50 ALA H . . 2.920 2.263 1.987 2.677 . 0 0 "[ . 1 . 2]" 1
837 1 49 SER H 1 50 ALA HA . . 4.990 4.712 4.369 5.052 0.062 4 0 "[ . 1 . 2]" 1
838 1 49 SER H 1 50 ALA MB . . 4.510 3.750 3.453 4.224 . 0 0 "[ . 1 . 2]" 1
839 1 49 SER HA 1 50 ALA MB . . 5.420 4.933 4.850 5.005 . 0 0 "[ . 1 . 2]" 1
840 1 49 SER HB2 1 50 ALA MB . . 5.350 4.669 3.990 5.346 . 0 0 "[ . 1 . 2]" 1
841 1 49 SER HB3 1 50 ALA H . . 4.040 3.818 3.172 4.466 0.426 3 0 "[ . 1 . 2]" 1
842 1 49 SER HB3 1 50 ALA MB . . 5.500 4.515 3.890 5.189 . 0 0 "[ . 1 . 2]" 1
843 1 50 ALA H 1 50 ALA MB . . 3.030 2.229 2.143 2.339 . 0 0 "[ . 1 . 2]" 1
844 1 50 ALA H 1 51 GLN H . . 4.610 4.466 4.137 4.668 0.058 20 0 "[ . 1 . 2]" 1
845 1 50 ALA HA 1 51 GLN H . . 2.740 2.184 2.101 2.356 . 0 0 "[ . 1 . 2]" 1
846 1 50 ALA HA 1 51 GLN HA . . 4.770 4.454 4.402 4.570 . 0 0 "[ . 1 . 2]" 1
847 1 50 ALA HA 1 51 GLN HG2 . . 5.270 4.597 3.138 5.357 0.087 7 0 "[ . 1 . 2]" 1
848 1 50 ALA MB 1 51 GLN H . . 3.760 3.259 2.652 3.529 . 0 0 "[ . 1 . 2]" 1
849 1 50 ALA MB 1 51 GLN HA . . 4.670 4.271 4.036 4.462 . 0 0 "[ . 1 . 2]" 1
850 1 51 GLN H 1 51 GLN HB2 . . 3.520 3.112 2.393 3.857 0.337 20 0 "[ . 1 . 2]" 1
851 1 51 GLN H 1 51 GLN HB3 . . 3.800 3.607 3.133 3.845 0.045 18 0 "[ . 1 . 2]" 1
852 1 51 GLN H 1 51 GLN HG2 . . 4.630 3.525 2.103 4.380 . 0 0 "[ . 1 . 2]" 1
853 1 51 GLN H 1 51 GLN HG3 . . 4.320 2.972 2.019 3.755 . 0 0 "[ . 1 . 2]" 1
854 1 51 GLN H 1 52 CYS H . . 3.740 3.732 3.457 3.826 0.086 8 0 "[ . 1 . 2]" 1
855 1 51 GLN HA 1 51 GLN HB3 . . 3.000 2.416 2.283 2.604 . 0 0 "[ . 1 . 2]" 1
856 1 51 GLN HA 1 51 GLN HE21 . . 5.500 4.913 4.218 5.415 . 0 0 "[ . 1 . 2]" 1
857 1 51 GLN HA 1 51 GLN HG2 . . 3.590 2.992 2.338 3.969 0.379 15 0 "[ . 1 . 2]" 1
858 1 51 GLN HA 1 51 GLN HG3 . . 4.070 3.327 2.594 3.984 . 0 0 "[ . 1 . 2]" 1
859 1 51 GLN HA 1 52 CYS H . . 2.650 2.159 2.067 2.243 . 0 0 "[ . 1 . 2]" 1
860 1 51 GLN HB3 1 52 CYS H . . 3.930 4.090 3.289 4.535 0.605 2 1 "[ + . 1 . 2]" 1
861 1 51 GLN HG2 1 52 CYS H . . 4.650 4.882 4.189 5.580 0.930 15 7 "[ * *1 * + - **]" 1
862 1 51 GLN HG3 1 52 CYS H . . 5.500 4.962 4.642 5.422 . 0 0 "[ . 1 . 2]" 1
863 1 52 CYS H 1 52 CYS HB2 . . 3.650 3.260 2.609 3.431 . 0 0 "[ . 1 . 2]" 1
864 1 52 CYS H 1 52 CYS HB3 . . 3.340 3.283 2.675 3.727 0.387 19 0 "[ . 1 . 2]" 1
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