NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
370028 |
1bk8   |
4163 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bk8
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 672
_Distance_constraint_stats_list.Viol_count 1895
_Distance_constraint_stats_list.Viol_total 3216.178
_Distance_constraint_stats_list.Viol_max 0.942
_Distance_constraint_stats_list.Viol_rms 0.0305
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0077
_Distance_constraint_stats_list.Viol_average_violations_only 0.0679
_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 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 2 CYS 1.710 0.068 5 0 "[ . 1 . 2 .]"
1 3 ASN 0.876 0.071 21 0 "[ . 1 . 2 .]"
1 4 GLU 4.641 0.246 11 0 "[ . 1 . 2 .]"
1 5 ARG 1.268 0.109 6 0 "[ . 1 . 2 .]"
1 6 PRO 0.476 0.046 12 0 "[ . 1 . 2 .]"
1 7 SER 1.023 0.081 3 0 "[ . 1 . 2 .]"
1 8 GLN 2.474 0.127 24 0 "[ . 1 . 2 .]"
1 9 THR 0.565 0.073 21 0 "[ . 1 . 2 .]"
1 10 TRP 8.740 0.482 6 0 "[ . 1 . 2 .]"
1 11 SER 1.552 0.115 25 0 "[ . 1 . 2 .]"
1 12 GLY 0.752 0.198 9 0 "[ . 1 . 2 .]"
1 13 ASN 8.822 0.284 13 0 "[ . 1 . 2 .]"
1 14 CYS 5.704 0.284 13 0 "[ . 1 . 2 .]"
1 15 GLY 8.858 0.254 18 0 "[ . 1 . 2 .]"
1 16 ASN 3.941 0.165 19 0 "[ . 1 . 2 .]"
1 17 THR 0.008 0.008 18 0 "[ . 1 . 2 .]"
1 18 ALA 0.391 0.060 11 0 "[ . 1 . 2 .]"
1 19 HIS 7.947 0.520 20 1 "[ . 1 . + .]"
1 20 CYS 2.884 0.520 20 1 "[ . 1 . + .]"
1 21 ASP 4.770 0.211 10 0 "[ . 1 . 2 .]"
1 22 LYS 6.075 0.229 1 0 "[ . 1 . 2 .]"
1 23 GLN 5.043 0.482 6 0 "[ . 1 . 2 .]"
1 24 CYS 0.845 0.137 20 0 "[ . 1 . 2 .]"
1 25 GLN 1.711 0.083 20 0 "[ . 1 . 2 .]"
1 26 ASP 4.760 0.093 1 0 "[ . 1 . 2 .]"
1 27 TRP 8.255 0.228 24 0 "[ . 1 . 2 .]"
1 28 GLU 0.832 0.137 20 0 "[ . 1 . 2 .]"
1 29 LYS 4.905 0.239 15 0 "[ . 1 . 2 .]"
1 30 ALA 0.003 0.003 11 0 "[ . 1 . 2 .]"
1 31 SER 5.679 0.164 9 0 "[ . 1 . 2 .]"
1 32 HIS 10.042 0.176 18 0 "[ . 1 . 2 .]"
1 33 GLY 6.187 0.211 10 0 "[ . 1 . 2 .]"
1 34 ALA 0.105 0.072 10 0 "[ . 1 . 2 .]"
1 35 CYS 4.865 0.142 16 0 "[ . 1 . 2 .]"
1 36 HIS 9.547 0.238 20 0 "[ . 1 . 2 .]"
1 37 LYS 11.350 0.105 21 0 "[ . 1 . 2 .]"
1 38 ARG 1.504 0.086 18 0 "[ . 1 . 2 .]"
1 39 GLU 0.066 0.027 8 0 "[ . 1 . 2 .]"
1 40 ASN 4.229 0.143 15 0 "[ . 1 . 2 .]"
1 41 HIS 3.883 0.088 22 0 "[ . 1 . 2 .]"
1 42 TRP 9.916 0.142 16 0 "[ . 1 . 2 .]"
1 43 LYS 8.994 0.238 20 0 "[ . 1 . 2 .]"
1 44 CYS 2.243 0.114 12 0 "[ . 1 . 2 .]"
1 45 PHE 2.667 0.183 10 0 "[ . 1 . 2 .]"
1 46 CYS 5.671 0.168 7 0 "[ . 1 . 2 .]"
1 47 TYR 4.797 0.100 9 0 "[ . 1 . 2 .]"
1 48 PHE 1.370 0.942 3 1 "[ + . 1 . 2 .]"
1 49 ASN 2.164 0.942 3 1 "[ + . 1 . 2 .]"
1 50 CYS 3.863 0.112 18 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 LEU HA 1 2 CYS H . . 2.640 2.285 2.144 2.462 . 0 0 "[ . 1 . 2 .]" 1
2 1 1 LEU QB 1 2 CYS H . . 4.290 3.373 2.428 3.951 . 0 0 "[ . 1 . 2 .]" 1
3 1 1 LEU QD 1 2 CYS H . . 8.140 3.011 2.097 4.370 . 0 0 "[ . 1 . 2 .]" 1
4 1 1 LEU QD 1 2 CYS HA . . 8.140 4.600 3.787 5.700 . 0 0 "[ . 1 . 2 .]" 1
5 1 1 LEU QD 1 3 ASN HA . . 8.140 4.332 2.473 6.089 . 0 0 "[ . 1 . 2 .]" 1
6 1 1 LEU QD 1 49 ASN QB . . 9.240 4.636 2.498 5.893 . 0 0 "[ . 1 . 2 .]" 1
7 1 1 LEU QD 1 50 CYS HA . . 8.140 4.749 4.225 5.706 . 0 0 "[ . 1 . 2 .]" 1
8 1 2 CYS H 1 2 CYS HB2 . . 3.520 2.766 2.675 3.221 . 0 0 "[ . 1 . 2 .]" 1
9 1 2 CYS H 1 2 CYS HB3 . . 3.520 3.562 3.542 3.588 0.068 5 0 "[ . 1 . 2 .]" 1
10 1 2 CYS H 1 3 ASN H . . 5.500 4.081 3.740 4.397 . 0 0 "[ . 1 . 2 .]" 1
11 1 2 CYS H 1 50 CYS HA . . 4.070 3.004 1.971 3.635 . 0 0 "[ . 1 . 2 .]" 1
12 1 2 CYS H 1 50 CYS HB2 . . 4.400 4.350 3.782 4.464 0.064 24 0 "[ . 1 . 2 .]" 1
13 1 2 CYS HA 1 47 TYR CG . . 7.700 5.524 4.803 6.076 . 0 0 "[ . 1 . 2 .]" 1
14 1 2 CYS HA 1 50 CYS HA . . 3.300 2.385 2.106 3.152 . 0 0 "[ . 1 . 2 .]" 1
15 1 2 CYS HA 1 50 CYS HB2 . . 5.500 2.315 2.176 2.437 . 0 0 "[ . 1 . 2 .]" 1
16 1 2 CYS QB 1 3 ASN H . . 6.380 3.757 3.337 3.950 . 0 0 "[ . 1 . 2 .]" 1
17 1 2 CYS QB 1 47 TYR CZ . . 8.580 5.233 4.818 5.598 . 0 0 "[ . 1 . 2 .]" 1
18 1 2 CYS QB 1 47 TYR QB . . 7.250 2.705 2.186 3.050 . 0 0 "[ . 1 . 2 .]" 1
19 1 2 CYS QB 1 50 CYS HA . . 4.620 3.534 3.347 3.955 . 0 0 "[ . 1 . 2 .]" 1
20 1 2 CYS HB2 1 47 TYR CG . . 5.500 5.153 4.542 5.535 0.035 4 0 "[ . 1 . 2 .]" 1
21 1 2 CYS HB3 1 47 TYR CG . . 5.500 4.036 3.504 4.416 . 0 0 "[ . 1 . 2 .]" 1
22 1 3 ASN H 1 4 GLU H . . 5.500 3.921 3.254 4.449 . 0 0 "[ . 1 . 2 .]" 1
23 1 3 ASN H 1 48 PHE H . . 3.410 3.324 3.019 3.481 0.071 21 0 "[ . 1 . 2 .]" 1
24 1 3 ASN HA 1 4 GLU H . . 3.080 2.446 2.095 3.121 0.041 18 0 "[ . 1 . 2 .]" 1
25 1 3 ASN QB 1 5 ARG QG . . 6.150 4.640 4.270 4.992 . 0 0 "[ . 1 . 2 .]" 1
26 1 3 ASN HB2 1 4 GLU H . . 5.500 4.349 3.493 4.604 . 0 0 "[ . 1 . 2 .]" 1
27 1 3 ASN HB2 1 49 ASN HD21 . . 5.500 4.279 2.917 5.517 0.017 2 0 "[ . 1 . 2 .]" 1
28 1 3 ASN HB2 1 49 ASN HD22 . . 5.500 4.490 2.523 5.513 0.013 6 0 "[ . 1 . 2 .]" 1
29 1 3 ASN HB3 1 4 GLU H . . 5.500 4.304 3.577 4.610 . 0 0 "[ . 1 . 2 .]" 1
30 1 3 ASN HB3 1 49 ASN HD21 . . 5.500 4.646 3.061 5.503 0.003 2 0 "[ . 1 . 2 .]" 1
31 1 3 ASN HB3 1 49 ASN HD22 . . 5.500 4.765 2.992 5.570 0.070 11 0 "[ . 1 . 2 .]" 1
32 1 3 ASN QD 1 49 ASN QB . . 6.260 4.200 2.418 5.020 . 0 0 "[ . 1 . 2 .]" 1
33 1 4 GLU H 1 4 GLU QB . . 3.520 2.192 2.080 2.545 . 0 0 "[ . 1 . 2 .]" 1
34 1 4 GLU H 1 4 GLU HG2 . . 4.070 4.177 4.117 4.316 0.246 11 0 "[ . 1 . 2 .]" 1
35 1 4 GLU HA 1 4 GLU HG3 . . 3.190 2.700 2.261 3.166 . 0 0 "[ . 1 . 2 .]" 1
36 1 4 GLU HA 1 5 ARG H . . 2.640 2.221 2.140 2.275 . 0 0 "[ . 1 . 2 .]" 1
37 1 4 GLU HA 1 47 TYR CG . . 6.160 3.553 3.361 3.891 . 0 0 "[ . 1 . 2 .]" 1
38 1 4 GLU HA 1 47 TYR CZ . . 6.050 4.267 3.564 5.014 . 0 0 "[ . 1 . 2 .]" 1
39 1 4 GLU HA 1 47 TYR HA . . 2.970 2.544 2.185 3.040 0.070 23 0 "[ . 1 . 2 .]" 1
40 1 4 GLU QB 1 45 PHE CG . . 7.480 5.643 5.235 5.876 . 0 0 "[ . 1 . 2 .]" 1
41 1 4 GLU QB 1 45 PHE HB3 . . 6.600 4.732 4.431 5.300 . 0 0 "[ . 1 . 2 .]" 1
42 1 4 GLU QB 1 47 TYR CG . . 7.480 4.065 3.706 4.500 . 0 0 "[ . 1 . 2 .]" 1
43 1 4 GLU QB 1 47 TYR CZ . . 6.600 3.741 3.310 4.072 . 0 0 "[ . 1 . 2 .]" 1
44 1 4 GLU HG2 1 5 ARG H . . 3.410 3.432 3.268 3.519 0.109 6 0 "[ . 1 . 2 .]" 1
45 1 4 GLU HG2 1 36 HIS HD2 . . 5.500 4.841 3.719 5.467 . 0 0 "[ . 1 . 2 .]" 1
46 1 4 GLU HG2 1 45 PHE CG . . 7.700 3.966 3.236 4.394 . 0 0 "[ . 1 . 2 .]" 1
47 1 4 GLU HG3 1 36 HIS HD2 . . 4.730 4.652 3.868 4.847 0.117 18 0 "[ . 1 . 2 .]" 1
48 1 4 GLU HG3 1 45 PHE CG . . 5.940 4.143 3.446 4.966 . 0 0 "[ . 1 . 2 .]" 1
49 1 4 GLU HG3 1 47 TYR CG . . 6.710 4.288 3.508 4.980 . 0 0 "[ . 1 . 2 .]" 1
50 1 4 GLU HG3 1 47 TYR CZ . . 5.830 3.143 2.554 3.802 . 0 0 "[ . 1 . 2 .]" 1
51 1 5 ARG H 1 5 ARG QB . . 3.730 2.712 2.254 3.283 . 0 0 "[ . 1 . 2 .]" 1
52 1 5 ARG H 1 45 PHE CG . . 7.700 4.917 4.473 5.784 . 0 0 "[ . 1 . 2 .]" 1
53 1 5 ARG H 1 45 PHE HB3 . . 5.500 3.730 3.315 4.337 . 0 0 "[ . 1 . 2 .]" 1
54 1 5 ARG H 1 46 CYS H . . 3.410 3.029 2.761 3.418 0.008 9 0 "[ . 1 . 2 .]" 1
55 1 5 ARG H 1 46 CYS O . . 2.000 1.812 1.777 1.889 0.023 6 0 "[ . 1 . 2 .]" 1
56 1 5 ARG H 1 47 TYR CG . . 7.700 4.939 4.544 5.580 . 0 0 "[ . 1 . 2 .]" 1
57 1 5 ARG H 1 47 TYR CZ . . 7.700 5.682 5.085 6.765 . 0 0 "[ . 1 . 2 .]" 1
58 1 5 ARG H 1 48 PHE CZ . . 7.480 6.428 5.427 7.245 . 0 0 "[ . 1 . 2 .]" 1
59 1 5 ARG HA 1 5 ARG QG . . 3.680 2.590 2.057 3.379 . 0 0 "[ . 1 . 2 .]" 1
60 1 5 ARG HA 1 6 PRO HD2 . . 2.750 2.595 2.278 2.791 0.041 24 0 "[ . 1 . 2 .]" 1
61 1 5 ARG HA 1 6 PRO QD . . 2.550 2.134 2.017 2.195 . 0 0 "[ . 1 . 2 .]" 1
62 1 5 ARG HA 1 6 PRO HD3 . . 2.750 2.294 2.069 2.423 . 0 0 "[ . 1 . 2 .]" 1
63 1 5 ARG HA 1 6 PRO HG3 . . 4.730 4.550 4.225 4.646 . 0 0 "[ . 1 . 2 .]" 1
64 1 5 ARG HA 1 45 PHE CG . . 7.150 5.431 5.007 6.106 . 0 0 "[ . 1 . 2 .]" 1
65 1 5 ARG QB 1 6 PRO QD . . 4.090 2.707 2.157 3.457 . 0 0 "[ . 1 . 2 .]" 1
66 1 5 ARG QB 1 48 PHE CG . . 6.930 4.802 3.802 5.982 . 0 0 "[ . 1 . 2 .]" 1
67 1 5 ARG QB 1 48 PHE CZ . . 6.820 4.725 3.454 6.168 . 0 0 "[ . 1 . 2 .]" 1
68 1 5 ARG HB2 1 6 PRO HD2 . . 5.270 3.527 2.202 4.593 . 0 0 "[ . 1 . 2 .]" 1
69 1 5 ARG HB2 1 6 PRO HD3 . . 5.270 4.375 3.309 5.009 . 0 0 "[ . 1 . 2 .]" 1
70 1 5 ARG HB3 1 6 PRO HD2 . . 5.270 3.325 2.316 4.122 . 0 0 "[ . 1 . 2 .]" 1
71 1 5 ARG HB3 1 6 PRO HD3 . . 5.270 4.257 3.539 4.847 . 0 0 "[ . 1 . 2 .]" 1
72 1 5 ARG QD 1 6 PRO QD . . 6.100 3.801 3.058 4.179 . 0 0 "[ . 1 . 2 .]" 1
73 1 5 ARG QD 1 48 PHE CG . . 8.580 4.750 3.830 6.017 . 0 0 "[ . 1 . 2 .]" 1
74 1 5 ARG QD 1 48 PHE CZ . . 7.150 4.301 3.099 5.693 . 0 0 "[ . 1 . 2 .]" 1
75 1 5 ARG HD2 1 6 PRO HD2 . . 7.250 4.727 3.272 5.824 . 0 0 "[ . 1 . 2 .]" 1
76 1 5 ARG HD2 1 6 PRO HD3 . . 7.250 5.926 4.634 7.111 . 0 0 "[ . 1 . 2 .]" 1
77 1 5 ARG HD3 1 6 PRO HD2 . . 7.250 4.385 4.019 5.133 . 0 0 "[ . 1 . 2 .]" 1
78 1 5 ARG HD3 1 6 PRO HD3 . . 7.250 5.561 4.860 5.943 . 0 0 "[ . 1 . 2 .]" 1
79 1 5 ARG QG 1 6 PRO HA . . 5.720 4.949 4.499 5.245 . 0 0 "[ . 1 . 2 .]" 1
80 1 5 ARG QG 1 6 PRO QD . . 6.150 2.645 1.996 3.962 . 0 0 "[ . 1 . 2 .]" 1
81 1 5 ARG QG 1 48 PHE CZ . . 6.710 5.137 4.143 6.021 . 0 0 "[ . 1 . 2 .]" 1
82 1 5 ARG N 1 46 CYS O . . 3.000 2.791 2.752 2.837 . 0 0 "[ . 1 . 2 .]" 1
83 1 6 PRO HA 1 7 SER H . . 3.190 2.498 2.291 2.738 . 0 0 "[ . 1 . 2 .]" 1
84 1 6 PRO HA 1 36 HIS HD2 . . 5.500 5.418 5.148 5.546 0.046 12 0 "[ . 1 . 2 .]" 1
85 1 6 PRO HA 1 45 PHE CG . . 5.610 2.868 2.572 3.031 . 0 0 "[ . 1 . 2 .]" 1
86 1 6 PRO HA 1 45 PHE HA . . 3.080 2.656 2.378 3.093 0.013 10 0 "[ . 1 . 2 .]" 1
87 1 6 PRO HA 1 46 CYS H . . 4.400 3.832 3.550 4.090 . 0 0 "[ . 1 . 2 .]" 1
88 1 6 PRO HB2 1 7 SER QB . . 5.500 4.461 4.156 4.888 . 0 0 "[ . 1 . 2 .]" 1
89 1 6 PRO HB3 1 7 SER H . . 3.630 3.288 2.449 3.553 . 0 0 "[ . 1 . 2 .]" 1
90 1 6 PRO HB3 1 45 PHE CZ . . 5.940 3.199 2.761 4.236 . 0 0 "[ . 1 . 2 .]" 1
91 1 6 PRO HD2 1 45 PHE CG . . 7.700 6.309 5.906 6.716 . 0 0 "[ . 1 . 2 .]" 1
92 1 6 PRO HD3 1 45 PHE CG . . 7.700 5.306 4.830 5.989 . 0 0 "[ . 1 . 2 .]" 1
93 1 7 SER H 1 7 SER QB . . 3.080 2.591 2.439 2.808 . 0 0 "[ . 1 . 2 .]" 1
94 1 7 SER H 1 45 PHE CG . . 6.930 4.520 3.740 4.735 . 0 0 "[ . 1 . 2 .]" 1
95 1 7 SER H 1 45 PHE HA . . 3.520 3.442 2.962 3.585 0.065 4 0 "[ . 1 . 2 .]" 1
96 1 7 SER H 1 46 CYS H . . 5.500 5.063 4.636 5.287 . 0 0 "[ . 1 . 2 .]" 1
97 1 7 SER HA 1 7 SER QB . . 2.640 2.158 2.101 2.190 . 0 0 "[ . 1 . 2 .]" 1
98 1 7 SER HA 1 10 TRP H . . 5.500 3.719 3.314 4.010 . 0 0 "[ . 1 . 2 .]" 1
99 1 7 SER HA 1 10 TRP HD1 . . 5.500 5.491 4.959 5.581 0.081 3 0 "[ . 1 . 2 .]" 1
100 1 7 SER HA 1 45 PHE HA . . 5.390 3.894 3.541 4.459 . 0 0 "[ . 1 . 2 .]" 1
101 1 7 SER QB 1 8 GLN H . . 3.740 3.568 3.394 3.624 . 0 0 "[ . 1 . 2 .]" 1
102 1 7 SER QB 1 10 TRP HB3 . . 5.500 2.301 2.020 2.926 . 0 0 "[ . 1 . 2 .]" 1
103 1 7 SER QB 1 10 TRP HD1 . . 5.500 3.357 2.858 3.772 . 0 0 "[ . 1 . 2 .]" 1
104 1 8 GLN H 1 8 GLN HB2 . . 3.520 2.400 2.198 2.580 . 0 0 "[ . 1 . 2 .]" 1
105 1 8 GLN H 1 8 GLN QB . . 3.140 2.365 2.177 2.528 . 0 0 "[ . 1 . 2 .]" 1
106 1 8 GLN H 1 8 GLN HB3 . . 3.520 3.578 3.500 3.623 0.103 15 0 "[ . 1 . 2 .]" 1
107 1 8 GLN H 1 8 GLN HG2 . . 3.740 3.412 2.279 3.867 0.127 24 0 "[ . 1 . 2 .]" 1
108 1 8 GLN H 1 8 GLN QG . . 3.580 2.547 2.257 2.810 . 0 0 "[ . 1 . 2 .]" 1
109 1 8 GLN H 1 8 GLN HG3 . . 3.740 2.910 2.392 3.793 0.053 9 0 "[ . 1 . 2 .]" 1
110 1 8 GLN H 1 9 THR H . . 3.080 2.584 1.985 3.115 0.035 11 0 "[ . 1 . 2 .]" 1
111 1 8 GLN H 1 9 THR MG . . 6.600 4.626 3.995 5.296 . 0 0 "[ . 1 . 2 .]" 1
112 1 8 GLN H 1 10 TRP H . . 5.500 3.465 3.111 3.852 . 0 0 "[ . 1 . 2 .]" 1
113 1 8 GLN HA 1 8 GLN QG . . 3.670 2.560 2.295 3.148 . 0 0 "[ . 1 . 2 .]" 1
114 1 8 GLN HB2 1 9 THR MG . . 6.600 3.298 2.893 3.915 . 0 0 "[ . 1 . 2 .]" 1
115 1 8 GLN HB3 1 9 THR MG . . 6.600 3.576 2.949 4.086 . 0 0 "[ . 1 . 2 .]" 1
116 1 9 THR H 1 10 TRP H . . 2.860 2.542 2.293 2.866 0.006 9 0 "[ . 1 . 2 .]" 1
117 1 9 THR HA 1 9 THR HB . . 2.640 2.603 2.520 2.679 0.039 22 0 "[ . 1 . 2 .]" 1
118 1 9 THR HA 1 9 THR MG . . 3.740 2.285 2.205 2.378 . 0 0 "[ . 1 . 2 .]" 1
119 1 9 THR HA 1 27 TRP HE3 . . 5.500 3.982 3.381 4.545 . 0 0 "[ . 1 . 2 .]" 1
120 1 9 THR HB 1 23 GLN HE21 . . 3.740 2.925 2.257 3.740 . 25 0 "[ . 1 . 2 .]" 1
121 1 9 THR HB 1 27 TRP HE3 . . 3.740 2.464 2.272 2.660 . 0 0 "[ . 1 . 2 .]" 1
122 1 9 THR HB 1 27 TRP HZ3 . . 3.630 3.294 2.888 3.703 0.073 21 0 "[ . 1 . 2 .]" 1
123 1 9 THR MG 1 10 TRP H . . 6.600 3.949 3.658 4.425 . 0 0 "[ . 1 . 2 .]" 1
124 1 9 THR MG 1 27 TRP HA . . 6.600 4.317 3.954 4.538 . 0 0 "[ . 1 . 2 .]" 1
125 1 9 THR MG 1 27 TRP HB2 . . 6.600 2.800 2.288 3.273 . 0 0 "[ . 1 . 2 .]" 1
126 1 9 THR MG 1 27 TRP HB3 . . 6.600 2.185 2.044 2.425 . 0 0 "[ . 1 . 2 .]" 1
127 1 9 THR MG 1 27 TRP HD1 . . 6.600 5.295 5.032 5.458 . 0 0 "[ . 1 . 2 .]" 1
128 1 9 THR MG 1 27 TRP HE3 . . 6.600 2.132 2.058 2.302 . 0 0 "[ . 1 . 2 .]" 1
129 1 9 THR MG 1 27 TRP HH2 . . 6.600 5.428 5.332 5.486 . 0 0 "[ . 1 . 2 .]" 1
130 1 9 THR MG 1 27 TRP HZ3 . . 6.600 3.540 3.285 3.736 . 0 0 "[ . 1 . 2 .]" 1
131 1 9 THR MG 1 28 GLU HG2 . . 6.600 3.229 2.072 4.825 . 0 0 "[ . 1 . 2 .]" 1
132 1 9 THR MG 1 28 GLU QG . . 6.380 2.677 2.030 4.319 . 0 0 "[ . 1 . 2 .]" 1
133 1 9 THR MG 1 28 GLU HG3 . . 6.600 3.178 2.126 4.930 . 0 0 "[ . 1 . 2 .]" 1
134 1 10 TRP H 1 10 TRP HB2 . . 2.860 2.399 2.178 2.890 0.030 9 0 "[ . 1 . 2 .]" 1
135 1 10 TRP H 1 10 TRP HB3 . . 2.860 2.572 2.425 2.702 . 0 0 "[ . 1 . 2 .]" 1
136 1 10 TRP H 1 10 TRP HE3 . . 5.500 4.636 4.298 5.187 . 0 0 "[ . 1 . 2 .]" 1
137 1 10 TRP HA 1 10 TRP HB2 . . 2.860 2.499 2.427 2.584 . 0 0 "[ . 1 . 2 .]" 1
138 1 10 TRP HA 1 10 TRP HE3 . . 5.500 3.763 3.064 4.446 . 0 0 "[ . 1 . 2 .]" 1
139 1 10 TRP HA 1 23 GLN HE21 . . 3.300 2.922 2.131 3.782 0.482 6 0 "[ . 1 . 2 .]" 1
140 1 10 TRP HB2 1 10 TRP HZ3 . . 4.950 4.921 4.787 5.004 0.054 9 0 "[ . 1 . 2 .]" 1
141 1 10 TRP HB2 1 44 CYS H . . 5.500 4.891 4.347 5.508 0.008 23 0 "[ . 1 . 2 .]" 1
142 1 10 TRP HB2 1 44 CYS HB3 . . 4.070 2.931 2.437 3.625 . 0 0 "[ . 1 . 2 .]" 1
143 1 10 TRP HB3 1 44 CYS HB3 . . 5.500 2.448 2.138 2.952 . 0 0 "[ . 1 . 2 .]" 1
144 1 10 TRP HD1 1 11 SER HA . . 4.400 4.461 4.377 4.515 0.115 25 0 "[ . 1 . 2 .]" 1
145 1 10 TRP HD1 1 43 LYS HA . . 5.060 4.534 3.733 5.038 . 0 0 "[ . 1 . 2 .]" 1
146 1 10 TRP HD1 1 44 CYS H . . 4.070 3.694 2.953 4.088 0.018 13 0 "[ . 1 . 2 .]" 1
147 1 10 TRP HD1 1 44 CYS HB2 . . 5.500 4.511 3.983 5.119 . 0 0 "[ . 1 . 2 .]" 1
148 1 10 TRP HD1 1 44 CYS HB3 . . 5.500 3.653 3.350 4.139 . 0 0 "[ . 1 . 2 .]" 1
149 1 10 TRP HE1 1 14 CYS QB . . 4.950 3.961 2.573 4.492 . 0 0 "[ . 1 . 2 .]" 1
150 1 10 TRP HE3 1 23 GLN HB2 . . 4.070 2.822 2.125 3.862 . 0 0 "[ . 1 . 2 .]" 1
151 1 10 TRP HE3 1 23 GLN QB . . 3.450 2.568 2.110 3.118 . 0 0 "[ . 1 . 2 .]" 1
152 1 10 TRP HE3 1 23 GLN HB3 . . 4.070 3.386 2.569 3.962 . 0 0 "[ . 1 . 2 .]" 1
153 1 10 TRP HE3 1 23 GLN HE22 . . 5.500 4.141 3.240 5.511 0.011 9 0 "[ . 1 . 2 .]" 1
154 1 10 TRP HH2 1 19 HIS QB . . 3.960 2.203 2.105 2.368 . 0 0 "[ . 1 . 2 .]" 1
155 1 10 TRP HH2 1 20 CYS HA . . 5.500 4.511 3.811 4.791 . 0 0 "[ . 1 . 2 .]" 1
156 1 10 TRP HH2 1 23 GLN QG . . 6.380 5.010 4.446 5.685 . 0 0 "[ . 1 . 2 .]" 1
157 1 10 TRP HZ2 1 14 CYS HA . . 3.410 2.907 2.195 3.414 0.004 4 0 "[ . 1 . 2 .]" 1
158 1 10 TRP HZ2 1 14 CYS QB . . 6.380 4.630 3.236 5.324 . 0 0 "[ . 1 . 2 .]" 1
159 1 10 TRP HZ2 1 15 GLY H . . 3.740 2.508 2.030 3.347 . 0 0 "[ . 1 . 2 .]" 1
160 1 10 TRP HZ3 1 19 HIS HA . . 4.620 4.120 3.824 4.476 . 0 0 "[ . 1 . 2 .]" 1
161 1 10 TRP HZ3 1 19 HIS HB2 . . 3.850 3.964 3.911 4.044 0.194 14 0 "[ . 1 . 2 .]" 1
162 1 10 TRP HZ3 1 19 HIS QB . . 3.530 2.561 2.366 2.830 . 0 0 "[ . 1 . 2 .]" 1
163 1 10 TRP HZ3 1 19 HIS HB3 . . 3.850 2.595 2.385 2.890 . 0 0 "[ . 1 . 2 .]" 1
164 1 10 TRP HZ3 1 19 HIS HD2 . . 4.180 3.551 2.943 4.189 0.009 13 0 "[ . 1 . 2 .]" 1
165 1 10 TRP HZ3 1 20 CYS H . . 4.180 3.132 2.676 3.535 . 0 0 "[ . 1 . 2 .]" 1
166 1 10 TRP HZ3 1 20 CYS HA . . 3.190 2.713 2.422 3.086 . 0 0 "[ . 1 . 2 .]" 1
167 1 10 TRP HZ3 1 20 CYS HB2 . . 5.500 4.063 3.424 4.637 . 0 0 "[ . 1 . 2 .]" 1
168 1 10 TRP HZ3 1 20 CYS HB3 . . 5.500 4.988 4.503 5.412 . 0 0 "[ . 1 . 2 .]" 1
169 1 10 TRP HZ3 1 23 GLN HA . . 5.500 5.564 5.320 5.683 0.183 14 0 "[ . 1 . 2 .]" 1
170 1 10 TRP HZ3 1 23 GLN HB2 . . 5.500 3.485 2.827 4.255 . 0 0 "[ . 1 . 2 .]" 1
171 1 10 TRP HZ3 1 23 GLN QB . . 4.670 3.319 2.662 4.077 . 0 0 "[ . 1 . 2 .]" 1
172 1 10 TRP HZ3 1 23 GLN HB3 . . 5.500 4.284 2.763 5.226 . 0 0 "[ . 1 . 2 .]" 1
173 1 10 TRP HZ3 1 23 GLN QG . . 6.380 2.874 2.127 3.722 . 0 0 "[ . 1 . 2 .]" 1
174 1 11 SER H 1 11 SER QB . . 3.850 2.739 2.333 3.242 . 0 0 "[ . 1 . 2 .]" 1
175 1 11 SER H 1 12 GLY H . . 5.500 3.650 3.257 4.060 . 0 0 "[ . 1 . 2 .]" 1
176 1 11 SER HA 1 12 GLY H . . 3.300 2.596 2.378 3.212 . 0 0 "[ . 1 . 2 .]" 1
177 1 12 GLY H 1 13 ASN H . . 5.500 4.136 3.189 4.337 . 0 0 "[ . 1 . 2 .]" 1
178 1 12 GLY QA 1 13 ASN H . . 2.900 2.176 2.061 2.252 . 0 0 "[ . 1 . 2 .]" 1
179 1 12 GLY HA2 1 13 ASN H . . 3.190 2.993 2.702 3.388 0.198 9 0 "[ . 1 . 2 .]" 1
180 1 12 GLY HA3 1 13 ASN H . . 3.190 2.245 2.084 2.410 . 0 0 "[ . 1 . 2 .]" 1
181 1 13 ASN H 1 13 ASN HB2 . . 2.750 2.724 2.422 2.868 0.118 5 0 "[ . 1 . 2 .]" 1
182 1 13 ASN H 1 13 ASN HB3 . . 2.860 2.609 2.448 2.789 . 0 0 "[ . 1 . 2 .]" 1
183 1 13 ASN HA 1 13 ASN HB3 . . 2.970 3.038 3.007 3.051 0.081 23 0 "[ . 1 . 2 .]" 1
184 1 13 ASN HA 1 14 CYS H . . 3.080 2.331 2.197 2.624 . 0 0 "[ . 1 . 2 .]" 1
185 1 13 ASN HB2 1 14 CYS H . . 3.850 4.070 3.955 4.134 0.284 13 0 "[ . 1 . 2 .]" 1
186 1 13 ASN HB3 1 14 CYS H . . 4.070 3.748 3.243 3.873 . 0 0 "[ . 1 . 2 .]" 1
187 1 14 CYS H 1 14 CYS HB2 . . 3.190 2.619 2.349 3.203 0.013 14 0 "[ . 1 . 2 .]" 1
188 1 14 CYS H 1 14 CYS QB . . 3.010 2.252 2.134 2.672 . 0 0 "[ . 1 . 2 .]" 1
189 1 14 CYS H 1 14 CYS HB3 . . 3.190 2.504 2.245 2.861 . 0 0 "[ . 1 . 2 .]" 1
190 1 14 CYS H 1 42 TRP HB2 . . 3.300 2.815 1.931 3.318 0.018 23 0 "[ . 1 . 2 .]" 1
191 1 14 CYS H 1 42 TRP HB3 . . 3.300 3.088 2.565 3.355 0.055 13 0 "[ . 1 . 2 .]" 1
192 1 15 GLY H 1 15 GLY HA2 . . 2.750 2.948 2.736 3.004 0.254 18 0 "[ . 1 . 2 .]" 1
193 1 15 GLY H 1 16 ASN H . . 2.970 2.110 1.980 2.998 0.028 4 0 "[ . 1 . 2 .]" 1
194 1 15 GLY HA2 1 16 ASN H . . 3.410 3.564 3.549 3.575 0.165 19 0 "[ . 1 . 2 .]" 1
195 1 15 GLY HA3 1 16 ASN H . . 3.520 2.647 2.489 2.900 . 0 0 "[ . 1 . 2 .]" 1
196 1 16 ASN H 1 16 ASN HB2 . . 3.740 3.009 2.395 3.411 . 0 0 "[ . 1 . 2 .]" 1
197 1 16 ASN H 1 16 ASN QB . . 3.360 2.622 2.218 2.931 . 0 0 "[ . 1 . 2 .]" 1
198 1 16 ASN H 1 16 ASN HB3 . . 3.740 2.905 2.610 3.194 . 0 0 "[ . 1 . 2 .]" 1
199 1 16 ASN QB 1 16 ASN HD22 . . 3.530 3.254 3.250 3.272 . 0 0 "[ . 1 . 2 .]" 1
200 1 16 ASN QB 1 19 HIS H . . 4.810 2.937 2.511 3.468 . 0 0 "[ . 1 . 2 .]" 1
201 1 16 ASN QB 1 19 HIS QB . . 4.140 2.489 2.258 2.869 . 0 0 "[ . 1 . 2 .]" 1
202 1 16 ASN HB2 1 16 ASN HD22 . . 3.850 3.533 3.491 3.576 . 0 0 "[ . 1 . 2 .]" 1
203 1 16 ASN HB2 1 19 HIS H . . 5.500 4.421 4.195 4.573 . 0 0 "[ . 1 . 2 .]" 1
204 1 16 ASN HB2 1 19 HIS HB2 . . 5.380 4.414 4.152 4.932 . 0 0 "[ . 1 . 2 .]" 1
205 1 16 ASN HB2 1 19 HIS HB3 . . 5.380 4.406 4.032 4.876 . 0 0 "[ . 1 . 2 .]" 1
206 1 16 ASN HB3 1 16 ASN HD22 . . 3.850 3.810 3.744 3.873 0.023 25 0 "[ . 1 . 2 .]" 1
207 1 16 ASN HB3 1 19 HIS H . . 5.500 2.992 2.530 3.593 . 0 0 "[ . 1 . 2 .]" 1
208 1 16 ASN HB3 1 19 HIS HB2 . . 5.380 2.952 2.555 3.421 . 0 0 "[ . 1 . 2 .]" 1
209 1 16 ASN HB3 1 19 HIS HB3 . . 5.380 2.813 2.363 3.274 . 0 0 "[ . 1 . 2 .]" 1
210 1 16 ASN HD22 1 18 ALA MB . . 6.600 3.284 2.648 3.892 . 0 0 "[ . 1 . 2 .]" 1
211 1 17 THR H 1 17 THR HB . . 2.750 2.357 2.270 2.438 . 0 0 "[ . 1 . 2 .]" 1
212 1 17 THR H 1 18 ALA H . . 3.080 2.742 2.617 2.914 . 0 0 "[ . 1 . 2 .]" 1
213 1 17 THR H 1 18 ALA MB . . 6.600 4.421 4.268 4.619 . 0 0 "[ . 1 . 2 .]" 1
214 1 17 THR HA 1 18 ALA MB . . 6.600 5.020 4.989 5.054 . 0 0 "[ . 1 . 2 .]" 1
215 1 17 THR HA 1 19 HIS H . . 5.500 3.934 3.648 4.431 . 0 0 "[ . 1 . 2 .]" 1
216 1 17 THR HA 1 20 CYS HB2 . . 5.500 2.649 2.574 2.711 . 0 0 "[ . 1 . 2 .]" 1
217 1 17 THR HA 1 20 CYS HB3 . . 5.500 2.132 2.081 2.184 . 0 0 "[ . 1 . 2 .]" 1
218 1 17 THR HA 1 34 ALA MB . . 6.600 5.276 4.492 5.526 . 0 0 "[ . 1 . 2 .]" 1
219 1 17 THR HA 1 35 CYS H . . 3.410 3.223 3.013 3.418 0.008 18 0 "[ . 1 . 2 .]" 1
220 1 17 THR HA 1 35 CYS QB . . 4.840 3.459 2.341 4.119 . 0 0 "[ . 1 . 2 .]" 1
221 1 17 THR HB 1 18 ALA H . . 5.500 4.046 3.923 4.194 . 0 0 "[ . 1 . 2 .]" 1
222 1 17 THR HB 1 20 CYS HB3 . . 4.840 4.346 4.251 4.475 . 0 0 "[ . 1 . 2 .]" 1
223 1 17 THR HB 1 34 ALA HA . . 5.500 4.444 4.268 4.992 . 0 0 "[ . 1 . 2 .]" 1
224 1 17 THR HB 1 35 CYS H . . 3.740 2.868 2.726 3.256 . 0 0 "[ . 1 . 2 .]" 1
225 1 17 THR MG 1 18 ALA H . . 6.160 2.473 2.285 2.674 . 0 0 "[ . 1 . 2 .]" 1
226 1 17 THR MG 1 18 ALA HA . . 6.600 3.485 3.328 3.637 . 0 0 "[ . 1 . 2 .]" 1
227 1 17 THR MG 1 19 HIS H . . 6.600 4.533 4.341 4.809 . 0 0 "[ . 1 . 2 .]" 1
228 1 17 THR MG 1 21 ASP H . . 6.600 4.822 4.689 4.906 . 0 0 "[ . 1 . 2 .]" 1
229 1 17 THR MG 1 34 ALA HA . . 6.600 4.171 4.043 4.536 . 0 0 "[ . 1 . 2 .]" 1
230 1 17 THR MG 1 35 CYS H . . 6.600 3.731 3.673 3.871 . 0 0 "[ . 1 . 2 .]" 1
231 1 17 THR O 1 21 ASP H . . 2.000 1.908 1.845 1.988 . 0 0 "[ . 1 . 2 .]" 1
232 1 17 THR O 1 21 ASP N . . 3.000 2.911 2.832 2.998 . 0 0 "[ . 1 . 2 .]" 1
233 1 18 ALA H 1 19 HIS H . . 5.500 2.662 2.550 2.726 . 0 0 "[ . 1 . 2 .]" 1
234 1 18 ALA H 1 20 CYS H . . 5.500 4.092 3.912 4.208 . 0 0 "[ . 1 . 2 .]" 1
235 1 18 ALA HA 1 21 ASP H . . 4.070 3.691 3.419 3.977 . 0 0 "[ . 1 . 2 .]" 1
236 1 18 ALA HA 1 21 ASP QB . . 4.070 3.088 2.713 3.503 . 0 0 "[ . 1 . 2 .]" 1
237 1 18 ALA HA 1 22 LYS H . . 4.730 4.602 4.125 4.790 0.060 11 0 "[ . 1 . 2 .]" 1
238 1 18 ALA MB 1 19 HIS HA . . 6.600 4.109 3.841 4.345 . 0 0 "[ . 1 . 2 .]" 1
239 1 19 HIS H 1 19 HIS HB2 . . 3.080 2.726 2.416 2.975 . 0 0 "[ . 1 . 2 .]" 1
240 1 19 HIS H 1 19 HIS QB . . 2.790 2.337 2.229 2.411 . 0 0 "[ . 1 . 2 .]" 1
241 1 19 HIS H 1 19 HIS HB3 . . 3.080 2.564 2.480 2.728 . 0 0 "[ . 1 . 2 .]" 1
242 1 19 HIS H 1 20 CYS H . . 2.970 2.400 2.162 2.796 . 0 0 "[ . 1 . 2 .]" 1
243 1 19 HIS H 1 20 CYS HB2 . . 4.840 4.813 4.503 5.360 0.520 20 1 "[ . 1 . + .]" 1
244 1 19 HIS H 1 22 LYS H . . 5.500 4.808 4.602 5.043 . 0 0 "[ . 1 . 2 .]" 1
245 1 19 HIS HA 1 19 HIS HD2 . . 3.080 2.425 2.259 2.594 . 0 0 "[ . 1 . 2 .]" 1
246 1 19 HIS HA 1 22 LYS H . . 5.500 3.319 3.136 3.531 . 0 0 "[ . 1 . 2 .]" 1
247 1 19 HIS HA 1 22 LYS QB . . 4.510 2.939 2.459 3.263 . 0 0 "[ . 1 . 2 .]" 1
248 1 19 HIS HA 1 22 LYS QD . . 6.600 2.944 2.588 4.348 . 0 0 "[ . 1 . 2 .]" 1
249 1 19 HIS HA 1 23 GLN H . . 5.500 4.023 3.786 4.324 . 0 0 "[ . 1 . 2 .]" 1
250 1 19 HIS QB 1 20 CYS H . . 4.510 2.532 2.391 2.702 . 0 0 "[ . 1 . 2 .]" 1
251 1 19 HIS HD2 1 22 LYS QB . . 5.830 2.254 2.141 2.573 . 0 0 "[ . 1 . 2 .]" 1
252 1 19 HIS HD2 1 22 LYS HG2 . . 5.500 5.035 4.903 5.278 . 0 0 "[ . 1 . 2 .]" 1
253 1 19 HIS HD2 1 22 LYS HG3 . . 3.740 3.824 3.777 3.862 0.122 11 0 "[ . 1 . 2 .]" 1
254 1 19 HIS HD2 1 23 GLN HB2 . . 5.500 4.071 2.828 5.174 . 0 0 "[ . 1 . 2 .]" 1
255 1 19 HIS HD2 1 23 GLN QB . . 5.270 3.848 2.778 4.744 . 0 0 "[ . 1 . 2 .]" 1
256 1 19 HIS HD2 1 23 GLN HB3 . . 5.500 4.902 3.885 5.532 0.032 18 0 "[ . 1 . 2 .]" 1
257 1 19 HIS HD2 1 23 GLN QG . . 6.380 3.627 2.359 5.237 . 0 0 "[ . 1 . 2 .]" 1
258 1 19 HIS O 1 23 GLN H . . 2.000 1.844 1.766 1.999 0.034 5 0 "[ . 1 . 2 .]" 1
259 1 19 HIS O 1 23 GLN N . . 3.000 2.838 2.743 2.948 . 0 0 "[ . 1 . 2 .]" 1
260 1 20 CYS H 1 20 CYS HB2 . . 2.750 2.579 2.480 2.673 . 0 0 "[ . 1 . 2 .]" 1
261 1 20 CYS H 1 20 CYS HB3 . . 3.080 2.597 2.517 2.699 . 0 0 "[ . 1 . 2 .]" 1
262 1 20 CYS H 1 21 ASP H . . 5.500 2.988 2.877 3.121 . 0 0 "[ . 1 . 2 .]" 1
263 1 20 CYS HA 1 23 GLN QB . . 6.380 2.804 2.223 3.384 . 0 0 "[ . 1 . 2 .]" 1
264 1 20 CYS HB2 1 21 ASP H . . 5.500 3.812 3.721 3.905 . 0 0 "[ . 1 . 2 .]" 1
265 1 20 CYS HB2 1 35 CYS H . . 5.500 4.355 4.138 4.515 . 0 0 "[ . 1 . 2 .]" 1
266 1 20 CYS HB3 1 21 ASP H . . 5.500 2.392 2.274 2.502 . 0 0 "[ . 1 . 2 .]" 1
267 1 21 ASP H 1 22 LYS H . . 3.080 2.778 2.726 2.809 . 0 0 "[ . 1 . 2 .]" 1
268 1 21 ASP H 1 22 LYS HG3 . . 4.730 4.424 4.133 4.739 0.009 5 0 "[ . 1 . 2 .]" 1
269 1 21 ASP HA 1 24 CYS H . . 5.500 4.001 3.470 5.518 0.018 1 0 "[ . 1 . 2 .]" 1
270 1 21 ASP HA 1 24 CYS HB2 . . 5.500 2.967 2.570 3.592 . 0 0 "[ . 1 . 2 .]" 1
271 1 21 ASP HA 1 24 CYS HB3 . . 5.500 4.549 4.131 5.223 . 0 0 "[ . 1 . 2 .]" 1
272 1 21 ASP HA 1 33 GLY H . . 2.860 2.210 1.887 2.358 . 0 0 "[ . 1 . 2 .]" 1
273 1 21 ASP HA 1 33 GLY HA2 . . 3.410 3.584 3.565 3.621 0.211 10 0 "[ . 1 . 2 .]" 1
274 1 21 ASP HA 1 34 ALA H . . 5.500 4.329 4.049 4.604 . 0 0 "[ . 1 . 2 .]" 1
275 1 21 ASP HA 1 47 TYR CG . . 7.700 7.623 7.255 7.754 0.054 4 0 "[ . 1 . 2 .]" 1
276 1 21 ASP QB 1 22 LYS H . . 4.290 2.747 2.494 3.602 . 0 0 "[ . 1 . 2 .]" 1
277 1 21 ASP QB 1 33 GLY H . . 6.380 2.994 2.217 3.473 . 0 0 "[ . 1 . 2 .]" 1
278 1 22 LYS H 1 22 LYS QB . . 3.410 2.629 2.572 2.724 . 0 0 "[ . 1 . 2 .]" 1
279 1 22 LYS H 1 22 LYS HG2 . . 3.740 3.160 2.873 3.412 . 0 0 "[ . 1 . 2 .]" 1
280 1 22 LYS H 1 22 LYS HG3 . . 3.850 2.175 1.991 2.468 . 0 0 "[ . 1 . 2 .]" 1
281 1 22 LYS H 1 23 GLN H . . 2.970 2.575 2.253 2.959 . 0 0 "[ . 1 . 2 .]" 1
282 1 22 LYS HA 1 22 LYS QD . . 4.730 3.967 3.705 4.192 . 0 0 "[ . 1 . 2 .]" 1
283 1 22 LYS HA 1 22 LYS HG2 . . 3.410 2.408 2.267 2.588 . 0 0 "[ . 1 . 2 .]" 1
284 1 22 LYS HA 1 22 LYS HG3 . . 3.080 3.171 3.113 3.309 0.229 1 0 "[ . 1 . 2 .]" 1
285 1 22 LYS HA 1 25 GLN H . . 5.500 3.587 3.135 3.791 . 0 0 "[ . 1 . 2 .]" 1
286 1 22 LYS HA 1 25 GLN HB2 . . 3.520 3.117 2.531 3.596 0.076 15 0 "[ . 1 . 2 .]" 1
287 1 22 LYS HA 1 25 GLN QG . . 6.600 4.147 3.394 5.207 . 0 0 "[ . 1 . 2 .]" 1
288 1 22 LYS HA 1 26 ASP H . . 4.510 3.687 2.992 4.197 . 0 0 "[ . 1 . 2 .]" 1
289 1 22 LYS QB 1 23 GLN H . . 4.510 2.453 2.241 2.807 . 0 0 "[ . 1 . 2 .]" 1
290 1 22 LYS QB 1 27 TRP HD1 . . 6.600 4.953 4.153 5.887 . 0 0 "[ . 1 . 2 .]" 1
291 1 22 LYS HG2 1 23 GLN H . . 4.730 4.734 4.567 4.796 0.066 2 0 "[ . 1 . 2 .]" 1
292 1 22 LYS HG3 1 23 GLN H . . 4.070 3.940 3.699 4.128 0.058 24 0 "[ . 1 . 2 .]" 1
293 1 22 LYS O 1 26 ASP H . . 2.000 1.786 1.766 1.816 0.034 24 0 "[ . 1 . 2 .]" 1
294 1 22 LYS O 1 26 ASP N . . 3.000 2.738 2.684 2.791 . 0 0 "[ . 1 . 2 .]" 1
295 1 23 GLN H 1 23 GLN HG2 . . 5.500 3.489 2.154 4.523 . 0 0 "[ . 1 . 2 .]" 1
296 1 23 GLN H 1 23 GLN HG3 . . 5.500 3.341 2.278 4.452 . 0 0 "[ . 1 . 2 .]" 1
297 1 23 GLN HA 1 23 GLN HE21 . . 5.500 4.553 4.179 5.123 . 0 0 "[ . 1 . 2 .]" 1
298 1 23 GLN HA 1 26 ASP H . . 3.850 3.723 3.333 3.943 0.093 1 0 "[ . 1 . 2 .]" 1
299 1 23 GLN HA 1 26 ASP HB2 . . 3.850 3.089 2.414 3.853 0.003 1 0 "[ . 1 . 2 .]" 1
300 1 23 GLN HA 1 27 TRP H . . 3.630 3.016 2.624 3.441 . 0 0 "[ . 1 . 2 .]" 1
301 1 23 GLN HA 1 27 TRP HD1 . . 3.190 2.882 2.334 3.205 0.015 9 0 "[ . 1 . 2 .]" 1
302 1 23 GLN HA 1 27 TRP HE1 . . 4.950 4.009 3.617 4.517 . 0 0 "[ . 1 . 2 .]" 1
303 1 23 GLN HE22 1 27 TRP HZ3 . . 5.500 4.049 3.059 5.500 . 0 0 "[ . 1 . 2 .]" 1
304 1 24 CYS H 1 25 GLN H . . 3.080 2.577 1.919 2.963 . 0 0 "[ . 1 . 2 .]" 1
305 1 24 CYS H 1 26 ASP H . . 5.500 3.815 2.525 4.675 . 0 0 "[ . 1 . 2 .]" 1
306 1 24 CYS HA 1 24 CYS HB3 . . 2.750 2.550 2.511 2.617 . 0 0 "[ . 1 . 2 .]" 1
307 1 24 CYS HA 1 27 TRP HB2 . . 5.500 4.075 3.622 4.321 . 0 0 "[ . 1 . 2 .]" 1
308 1 24 CYS HA 1 28 GLU H . . 3.850 3.121 2.874 3.384 . 0 0 "[ . 1 . 2 .]" 1
309 1 24 CYS HA 1 28 GLU HB2 . . 3.080 2.505 2.072 3.100 0.020 4 0 "[ . 1 . 2 .]" 1
310 1 24 CYS HA 1 28 GLU HB3 . . 3.520 3.199 2.324 3.657 0.137 20 0 "[ . 1 . 2 .]" 1
311 1 24 CYS HA 1 30 ALA MB . . 6.600 3.551 3.139 4.187 . 0 0 "[ . 1 . 2 .]" 1
312 1 24 CYS HB2 1 25 GLN H . . 3.300 2.755 2.364 3.302 0.002 21 0 "[ . 1 . 2 .]" 1
313 1 24 CYS HB2 1 30 ALA MB . . 6.600 3.369 2.945 3.839 . 0 0 "[ . 1 . 2 .]" 1
314 1 24 CYS HB2 1 33 GLY HA3 . . 3.190 2.613 2.413 2.868 . 0 0 "[ . 1 . 2 .]" 1
315 1 24 CYS HB3 1 25 GLN H . . 5.500 3.638 3.168 4.028 . 0 0 "[ . 1 . 2 .]" 1
316 1 24 CYS HB3 1 30 ALA MB . . 5.060 2.151 2.003 2.454 . 0 0 "[ . 1 . 2 .]" 1
317 1 24 CYS HB3 1 33 GLY HA2 . . 5.500 3.777 3.549 4.079 . 0 0 "[ . 1 . 2 .]" 1
318 1 24 CYS HB3 1 33 GLY HA3 . . 5.500 3.541 3.246 3.867 . 0 0 "[ . 1 . 2 .]" 1
319 1 24 CYS HB3 1 46 CYS HA . . 3.740 3.072 2.861 3.474 . 0 0 "[ . 1 . 2 .]" 1
320 1 24 CYS HB3 1 47 TYR H . . 5.500 3.538 3.400 4.052 . 0 0 "[ . 1 . 2 .]" 1
321 1 24 CYS HB3 1 48 PHE CZ . . 7.700 5.700 4.787 6.516 . 0 0 "[ . 1 . 2 .]" 1
322 1 25 GLN H 1 25 GLN QG . . 4.620 2.510 2.211 3.966 . 0 0 "[ . 1 . 2 .]" 1
323 1 25 GLN H 1 26 ASP H . . 3.080 2.445 2.016 2.659 . 0 0 "[ . 1 . 2 .]" 1
324 1 25 GLN H 1 30 ALA MB . . 6.600 4.196 3.488 5.208 . 0 0 "[ . 1 . 2 .]" 1
325 1 25 GLN HA 1 32 HIS HA . . 4.510 4.510 3.973 4.576 0.066 9 0 "[ . 1 . 2 .]" 1
326 1 25 GLN HB2 1 25 GLN HE21 . . 4.290 3.733 2.595 4.373 0.083 20 0 "[ . 1 . 2 .]" 1
327 1 25 GLN HB2 1 26 ASP H . . 5.500 2.732 2.214 3.853 . 0 0 "[ . 1 . 2 .]" 1
328 1 25 GLN HB2 1 32 HIS HA . . 5.500 4.503 2.250 4.873 . 0 0 "[ . 1 . 2 .]" 1
329 1 25 GLN HB3 1 25 GLN HE21 . . 3.630 2.953 2.118 3.687 0.057 1 0 "[ . 1 . 2 .]" 1
330 1 25 GLN HB3 1 26 ASP H . . 5.500 3.548 2.001 3.873 . 0 0 "[ . 1 . 2 .]" 1
331 1 25 GLN HB3 1 32 HIS HA . . 5.500 4.773 3.847 5.249 . 0 0 "[ . 1 . 2 .]" 1
332 1 25 GLN QG 1 32 HIS HA . . 4.510 2.261 2.041 3.889 . 0 0 "[ . 1 . 2 .]" 1
333 1 26 ASP H 1 26 ASP HB2 . . 2.750 2.463 2.330 2.558 . 0 0 "[ . 1 . 2 .]" 1
334 1 26 ASP H 1 27 TRP H . . 3.080 2.601 2.384 2.984 . 0 0 "[ . 1 . 2 .]" 1
335 1 26 ASP HA 1 26 ASP HB2 . . 2.970 3.033 3.025 3.046 0.076 2 0 "[ . 1 . 2 .]" 1
336 1 26 ASP HA 1 27 TRP HD1 . . 4.950 4.621 4.536 4.741 . 0 0 "[ . 1 . 2 .]" 1
337 1 26 ASP HB2 1 27 TRP H . . 3.190 2.348 2.237 2.491 . 0 0 "[ . 1 . 2 .]" 1
338 1 26 ASP HB2 1 27 TRP HD1 . . 3.190 2.261 2.174 2.344 . 0 0 "[ . 1 . 2 .]" 1
339 1 26 ASP HB2 1 27 TRP HE1 . . 4.180 4.229 4.205 4.255 0.075 12 0 "[ . 1 . 2 .]" 1
340 1 26 ASP HB3 1 27 TRP H . . 3.300 3.333 3.308 3.373 0.073 14 0 "[ . 1 . 2 .]" 1
341 1 26 ASP HB3 1 27 TRP HE1 . . 4.950 4.657 4.407 4.860 . 0 0 "[ . 1 . 2 .]" 1
342 1 27 TRP H 1 27 TRP HB2 . . 3.630 2.397 2.318 2.544 . 0 0 "[ . 1 . 2 .]" 1
343 1 27 TRP H 1 28 GLU H . . 3.080 2.647 2.397 3.087 0.007 25 0 "[ . 1 . 2 .]" 1
344 1 27 TRP HA 1 27 TRP HB2 . . 2.860 3.065 3.039 3.088 0.228 24 0 "[ . 1 . 2 .]" 1
345 1 27 TRP HA 1 27 TRP HD1 . . 3.410 3.188 2.938 3.442 0.032 16 0 "[ . 1 . 2 .]" 1
346 1 27 TRP HA 1 27 TRP HE3 . . 4.620 4.473 4.112 4.650 0.030 6 0 "[ . 1 . 2 .]" 1
347 1 27 TRP HB2 1 27 TRP HE3 . . 3.630 3.589 3.420 3.738 0.108 16 0 "[ . 1 . 2 .]" 1
348 1 27 TRP HB2 1 28 GLU QG . . 6.380 4.319 2.940 5.632 . 0 0 "[ . 1 . 2 .]" 1
349 1 27 TRP HB3 1 27 TRP HE3 . . 3.630 2.459 2.375 2.517 . 0 0 "[ . 1 . 2 .]" 1
350 1 27 TRP HB3 1 28 GLU QG . . 6.380 4.320 3.269 5.745 . 0 0 "[ . 1 . 2 .]" 1
351 1 28 GLU H 1 29 LYS H . . 5.500 3.758 2.710 4.408 . 0 0 "[ . 1 . 2 .]" 1
352 1 28 GLU QG 1 29 LYS H . . 6.380 3.716 2.271 4.452 . 0 0 "[ . 1 . 2 .]" 1
353 1 28 GLU QG 1 48 PHE CG . . 7.810 6.055 4.739 6.944 . 0 0 "[ . 1 . 2 .]" 1
354 1 29 LYS H 1 29 LYS HA . . 2.640 2.620 2.187 2.856 0.216 13 0 "[ . 1 . 2 .]" 1
355 1 29 LYS H 1 29 LYS HB2 . . 3.740 3.222 2.778 3.744 0.004 25 0 "[ . 1 . 2 .]" 1
356 1 29 LYS H 1 29 LYS HB3 . . 3.850 3.935 3.731 4.089 0.239 15 0 "[ . 1 . 2 .]" 1
357 1 29 LYS H 1 29 LYS QD . . 5.280 4.262 3.603 4.755 . 0 0 "[ . 1 . 2 .]" 1
358 1 29 LYS H 1 29 LYS HG2 . . 5.500 4.179 3.425 5.086 . 0 0 "[ . 1 . 2 .]" 1
359 1 29 LYS H 1 29 LYS HG3 . . 5.500 4.612 3.230 5.329 . 0 0 "[ . 1 . 2 .]" 1
360 1 29 LYS H 1 30 ALA H . . 3.080 2.278 1.797 2.756 0.003 11 0 "[ . 1 . 2 .]" 1
361 1 29 LYS H 1 30 ALA MB . . 6.600 3.386 3.181 3.735 . 0 0 "[ . 1 . 2 .]" 1
362 1 29 LYS HA 1 29 LYS HB3 . . 2.750 2.546 2.370 2.729 . 0 0 "[ . 1 . 2 .]" 1
363 1 29 LYS HA 1 30 ALA H . . 2.860 2.459 2.297 2.722 . 0 0 "[ . 1 . 2 .]" 1
364 1 29 LYS HA 1 48 PHE CZ . . 7.260 6.288 5.201 6.995 . 0 0 "[ . 1 . 2 .]" 1
365 1 29 LYS HB2 1 30 ALA H . . 5.500 4.442 4.303 4.613 . 0 0 "[ . 1 . 2 .]" 1
366 1 29 LYS HB2 1 48 PHE CZ . . 7.700 5.666 3.868 7.071 . 0 0 "[ . 1 . 2 .]" 1
367 1 29 LYS HB3 1 30 ALA H . . 5.500 4.310 4.170 4.411 . 0 0 "[ . 1 . 2 .]" 1
368 1 29 LYS HB3 1 48 PHE CZ . . 7.700 6.647 4.937 7.714 0.014 21 0 "[ . 1 . 2 .]" 1
369 1 30 ALA HA 1 31 SER H . . 2.750 2.508 2.414 2.643 . 0 0 "[ . 1 . 2 .]" 1
370 1 30 ALA HA 1 48 PHE CG . . 5.500 3.309 2.900 3.910 . 0 0 "[ . 1 . 2 .]" 1
371 1 30 ALA HA 1 48 PHE CZ . . 5.940 4.221 3.504 5.121 . 0 0 "[ . 1 . 2 .]" 1
372 1 30 ALA HA 1 48 PHE HA . . 5.390 2.309 2.095 2.659 . 0 0 "[ . 1 . 2 .]" 1
373 1 30 ALA HA 1 48 PHE QB . . 4.950 3.745 3.478 4.102 . 0 0 "[ . 1 . 2 .]" 1
374 1 30 ALA MB 1 32 HIS HA . . 6.600 3.736 3.302 4.330 . 0 0 "[ . 1 . 2 .]" 1
375 1 30 ALA MB 1 46 CYS HA . . 6.600 3.401 3.247 3.602 . 0 0 "[ . 1 . 2 .]" 1
376 1 30 ALA MB 1 46 CYS HB2 . . 6.600 3.439 2.798 3.687 . 0 0 "[ . 1 . 2 .]" 1
377 1 30 ALA MB 1 46 CYS HB3 . . 4.070 2.169 2.007 2.349 . 0 0 "[ . 1 . 2 .]" 1
378 1 30 ALA MB 1 47 TYR CG . . 8.800 5.033 4.805 5.278 . 0 0 "[ . 1 . 2 .]" 1
379 1 30 ALA MB 1 47 TYR H . . 6.160 2.217 2.006 2.713 . 0 0 "[ . 1 . 2 .]" 1
380 1 30 ALA MB 1 47 TYR HA . . 6.600 4.023 3.800 4.159 . 0 0 "[ . 1 . 2 .]" 1
381 1 30 ALA MB 1 48 PHE CG . . 8.800 3.341 2.908 4.218 . 0 0 "[ . 1 . 2 .]" 1
382 1 30 ALA MB 1 48 PHE CZ . . 8.800 3.133 2.588 4.405 . 0 0 "[ . 1 . 2 .]" 1
383 1 30 ALA MB 1 48 PHE HA . . 6.600 2.856 2.219 3.305 . 0 0 "[ . 1 . 2 .]" 1
384 1 31 SER H 1 31 SER HB2 . . 3.300 2.393 2.250 2.510 . 0 0 "[ . 1 . 2 .]" 1
385 1 31 SER H 1 31 SER QB . . 3.010 2.349 2.222 2.449 . 0 0 "[ . 1 . 2 .]" 1
386 1 31 SER H 1 31 SER HB3 . . 3.300 3.434 3.405 3.464 0.164 9 0 "[ . 1 . 2 .]" 1
387 1 31 SER H 1 32 HIS H . . 2.860 2.561 2.420 2.719 . 0 0 "[ . 1 . 2 .]" 1
388 1 31 SER HA 1 31 SER HB2 . . 2.970 3.025 3.014 3.033 0.063 5 0 "[ . 1 . 2 .]" 1
389 1 31 SER HA 1 31 SER QB . . 2.720 2.318 2.279 2.374 . 0 0 "[ . 1 . 2 .]" 1
390 1 31 SER HA 1 31 SER HB3 . . 2.970 2.408 2.358 2.483 . 0 0 "[ . 1 . 2 .]" 1
391 1 31 SER HA 1 32 HIS HD2 . . 5.500 5.308 5.072 5.592 0.092 10 0 "[ . 1 . 2 .]" 1
392 1 31 SER QB 1 32 HIS H . . 3.580 2.517 2.415 2.592 . 0 0 "[ . 1 . 2 .]" 1
393 1 31 SER QB 1 50 CYS H . . 4.730 3.182 2.794 3.721 . 0 0 "[ . 1 . 2 .]" 1
394 1 31 SER QB 1 50 CYS HB2 . . 6.380 2.871 2.484 3.376 . 0 0 "[ . 1 . 2 .]" 1
395 1 31 SER QB 1 50 CYS HB3 . . 4.730 2.308 2.094 2.840 . 0 0 "[ . 1 . 2 .]" 1
396 1 31 SER HB2 1 32 HIS H . . 3.850 2.562 2.457 2.652 . 0 0 "[ . 1 . 2 .]" 1
397 1 31 SER HB2 1 32 HIS HD2 . . 3.960 3.000 2.777 3.345 . 0 0 "[ . 1 . 2 .]" 1
398 1 31 SER HB3 1 32 HIS H . . 3.850 3.706 3.475 3.838 . 0 0 "[ . 1 . 2 .]" 1
399 1 31 SER HB3 1 32 HIS HD2 . . 3.960 3.975 3.590 4.052 0.092 10 0 "[ . 1 . 2 .]" 1
400 1 32 HIS H 1 47 TYR H . . 3.520 2.973 2.879 3.139 . 0 0 "[ . 1 . 2 .]" 1
401 1 32 HIS HA 1 32 HIS HB2 . . 2.970 2.348 2.279 2.647 . 0 0 "[ . 1 . 2 .]" 1
402 1 32 HIS HA 1 32 HIS HB3 . . 2.970 2.627 2.347 2.732 . 0 0 "[ . 1 . 2 .]" 1
403 1 32 HIS HA 1 32 HIS HD2 . . 4.730 4.222 4.014 4.404 . 0 0 "[ . 1 . 2 .]" 1
404 1 32 HIS HA 1 47 TYR CG . . 7.700 6.607 6.376 6.821 . 0 0 "[ . 1 . 2 .]" 1
405 1 32 HIS QB 1 33 GLY H . . 3.850 2.301 2.048 2.560 . 0 0 "[ . 1 . 2 .]" 1
406 1 32 HIS QB 1 47 TYR CG . . 7.810 5.622 5.385 5.942 . 0 0 "[ . 1 . 2 .]" 1
407 1 32 HIS HB2 1 32 HIS HD2 . . 3.630 3.764 3.015 3.806 0.176 18 0 "[ . 1 . 2 .]" 1
408 1 32 HIS HB3 1 32 HIS HD2 . . 3.630 2.942 2.752 3.771 0.141 10 0 "[ . 1 . 2 .]" 1
409 1 32 HIS HD2 1 33 GLY H . . 5.500 4.599 3.949 4.814 . 0 0 "[ . 1 . 2 .]" 1
410 1 32 HIS HD2 1 33 GLY HA2 . . 5.500 4.849 3.980 5.121 . 0 0 "[ . 1 . 2 .]" 1
411 1 32 HIS HD2 1 34 ALA MB . . 6.600 5.432 5.411 5.466 . 0 0 "[ . 1 . 2 .]" 1
412 1 32 HIS HD2 1 46 CYS HA . . 5.500 5.609 5.218 5.668 0.168 7 0 "[ . 1 . 2 .]" 1
413 1 32 HIS HD2 1 47 TYR HB2 . . 4.400 2.155 2.065 2.203 . 0 0 "[ . 1 . 2 .]" 1
414 1 32 HIS HD2 1 47 TYR QB . . 4.260 2.082 2.036 2.154 . 0 0 "[ . 1 . 2 .]" 1
415 1 32 HIS HD2 1 47 TYR HB3 . . 4.400 2.782 2.558 3.510 . 0 0 "[ . 1 . 2 .]" 1
416 1 32 HIS HD2 1 50 CYS HB2 . . 5.390 4.349 3.685 4.814 . 0 0 "[ . 1 . 2 .]" 1
417 1 32 HIS HE1 1 47 TYR CG . . 7.700 4.541 4.237 6.426 . 0 0 "[ . 1 . 2 .]" 1
418 1 32 HIS HE1 1 47 TYR HB2 . . 5.500 4.863 4.767 5.172 . 0 0 "[ . 1 . 2 .]" 1
419 1 32 HIS HE1 1 47 TYR QB . . 5.160 4.567 4.498 4.729 . 0 0 "[ . 1 . 2 .]" 1
420 1 32 HIS HE1 1 47 TYR HB3 . . 5.500 5.546 5.475 5.600 0.100 9 0 "[ . 1 . 2 .]" 1
421 1 33 GLY H 1 34 ALA H . . 5.500 4.450 4.381 4.513 . 0 0 "[ . 1 . 2 .]" 1
422 1 33 GLY H 1 47 TYR CG . . 7.700 6.058 5.814 6.208 . 0 0 "[ . 1 . 2 .]" 1
423 1 33 GLY HA2 1 34 ALA H . . 2.750 2.409 2.362 2.482 . 0 0 "[ . 1 . 2 .]" 1
424 1 33 GLY HA2 1 34 ALA MB . . 6.600 3.897 3.670 4.027 . 0 0 "[ . 1 . 2 .]" 1
425 1 33 GLY HA2 1 46 CYS HA . . 2.970 2.175 2.132 2.293 . 0 0 "[ . 1 . 2 .]" 1
426 1 33 GLY HA2 1 47 TYR CG . . 5.500 4.355 4.110 4.464 . 0 0 "[ . 1 . 2 .]" 1
427 1 33 GLY HA2 1 47 TYR CZ . . 6.050 5.302 5.203 5.375 . 0 0 "[ . 1 . 2 .]" 1
428 1 33 GLY HA2 1 47 TYR H . . 3.740 3.293 2.889 3.419 . 0 0 "[ . 1 . 2 .]" 1
429 1 33 GLY HA3 1 34 ALA H . . 2.970 2.711 2.583 2.821 . 0 0 "[ . 1 . 2 .]" 1
430 1 33 GLY HA3 1 46 CYS HA . . 3.410 3.182 2.899 3.417 0.007 2 0 "[ . 1 . 2 .]" 1
431 1 33 GLY HA3 1 47 TYR CG . . 6.050 6.063 5.838 6.134 0.084 2 0 "[ . 1 . 2 .]" 1
432 1 33 GLY HA3 1 47 TYR CZ . . 6.820 6.851 6.690 6.911 0.091 15 0 "[ . 1 . 2 .]" 1
433 1 34 ALA H 1 35 CYS H . . 5.500 4.206 4.136 4.376 . 0 0 "[ . 1 . 2 .]" 1
434 1 34 ALA H 1 45 PHE H . . 3.630 3.005 2.674 3.390 . 0 0 "[ . 1 . 2 .]" 1
435 1 34 ALA H 1 45 PHE HB2 . . 5.500 3.827 3.681 4.900 . 0 0 "[ . 1 . 2 .]" 1
436 1 34 ALA H 1 46 CYS HA . . 4.290 3.735 3.456 3.856 . 0 0 "[ . 1 . 2 .]" 1
437 1 34 ALA H 1 47 TYR CG . . 6.160 5.448 5.142 5.750 . 0 0 "[ . 1 . 2 .]" 1
438 1 34 ALA H 1 47 TYR CZ . . 5.610 5.108 4.816 5.440 . 0 0 "[ . 1 . 2 .]" 1
439 1 34 ALA HA 1 35 CYS H . . 2.750 2.316 2.238 2.455 . 0 0 "[ . 1 . 2 .]" 1
440 1 34 ALA HA 1 35 CYS QB . . 6.380 4.429 4.030 4.597 . 0 0 "[ . 1 . 2 .]" 1
441 1 34 ALA MB 1 35 CYS H . . 4.400 3.024 2.381 3.158 . 0 0 "[ . 1 . 2 .]" 1
442 1 34 ALA MB 1 35 CYS HA . . 6.600 4.465 4.339 4.550 . 0 0 "[ . 1 . 2 .]" 1
443 1 34 ALA MB 1 36 HIS HD2 . . 6.600 5.268 4.881 5.380 . 0 0 "[ . 1 . 2 .]" 1
444 1 34 ALA MB 1 36 HIS HE1 . . 6.600 2.362 2.174 2.711 . 0 0 "[ . 1 . 2 .]" 1
445 1 34 ALA MB 1 45 PHE CG . . 8.800 5.847 5.591 7.180 . 0 0 "[ . 1 . 2 .]" 1
446 1 34 ALA MB 1 47 TYR CG . . 8.800 4.667 4.296 5.324 . 0 0 "[ . 1 . 2 .]" 1
447 1 34 ALA MB 1 47 TYR CZ . . 8.800 3.418 3.099 3.983 . 0 0 "[ . 1 . 2 .]" 1
448 1 34 ALA O 1 45 PHE H . . 2.000 1.935 1.848 2.072 0.072 10 0 "[ . 1 . 2 .]" 1
449 1 34 ALA O 1 45 PHE N . . 3.000 2.885 2.821 2.981 . 0 0 "[ . 1 . 2 .]" 1
450 1 35 CYS H 1 35 CYS HB2 . . 3.410 2.328 2.258 2.390 . 0 0 "[ . 1 . 2 .]" 1
451 1 35 CYS H 1 35 CYS QB . . 3.080 2.294 2.161 2.354 . 0 0 "[ . 1 . 2 .]" 1
452 1 35 CYS H 1 35 CYS HB3 . . 3.410 3.491 2.760 3.547 0.137 13 0 "[ . 1 . 2 .]" 1
453 1 35 CYS H 1 36 HIS H . . 5.500 4.667 4.634 4.694 . 0 0 "[ . 1 . 2 .]" 1
454 1 35 CYS HA 1 36 HIS H . . 2.640 2.331 2.291 2.388 . 0 0 "[ . 1 . 2 .]" 1
455 1 35 CYS HA 1 44 CYS HA . . 5.500 2.111 2.049 2.318 . 0 0 "[ . 1 . 2 .]" 1
456 1 35 CYS HA 1 44 CYS HB2 . . 3.960 4.039 3.993 4.074 0.114 12 0 "[ . 1 . 2 .]" 1
457 1 35 CYS HA 1 45 PHE CG . . 7.260 5.639 5.097 6.383 . 0 0 "[ . 1 . 2 .]" 1
458 1 35 CYS HA 1 45 PHE H . . 4.070 2.831 2.454 3.451 . 0 0 "[ . 1 . 2 .]" 1
459 1 35 CYS QB 1 36 HIS H . . 5.060 2.904 2.671 3.656 . 0 0 "[ . 1 . 2 .]" 1
460 1 35 CYS QB 1 42 TRP HE3 . . 4.290 2.361 2.133 3.173 . 0 0 "[ . 1 . 2 .]" 1
461 1 35 CYS QB 1 42 TRP HZ3 . . 3.750 3.364 2.383 3.482 . 0 0 "[ . 1 . 2 .]" 1
462 1 35 CYS HB2 1 42 TRP HZ3 . . 3.960 3.864 3.436 4.102 0.142 16 0 "[ . 1 . 2 .]" 1
463 1 35 CYS HB3 1 42 TRP HZ3 . . 3.960 3.743 2.398 3.979 0.019 10 0 "[ . 1 . 2 .]" 1
464 1 36 HIS H 1 36 HIS HB2 . . 3.410 3.119 2.967 3.434 0.024 23 0 "[ . 1 . 2 .]" 1
465 1 36 HIS H 1 36 HIS HD2 . . 5.500 4.116 2.963 4.656 . 0 0 "[ . 1 . 2 .]" 1
466 1 36 HIS H 1 37 LYS H . . 5.500 4.366 4.323 4.396 . 0 0 "[ . 1 . 2 .]" 1
467 1 36 HIS H 1 42 TRP HE3 . . 4.180 3.166 2.874 3.438 . 0 0 "[ . 1 . 2 .]" 1
468 1 36 HIS H 1 42 TRP HZ3 . . 5.500 4.446 3.997 4.594 . 0 0 "[ . 1 . 2 .]" 1
469 1 36 HIS H 1 43 LYS H . . 3.960 2.971 2.549 3.187 . 0 0 "[ . 1 . 2 .]" 1
470 1 36 HIS H 1 45 PHE CG . . 5.830 5.205 4.748 5.554 . 0 0 "[ . 1 . 2 .]" 1
471 1 36 HIS HA 1 36 HIS HB3 . . 2.860 2.308 2.235 2.335 . 0 0 "[ . 1 . 2 .]" 1
472 1 36 HIS HA 1 36 HIS HD2 . . 4.730 4.780 4.461 4.839 0.109 7 0 "[ . 1 . 2 .]" 1
473 1 36 HIS HA 1 37 LYS H . . 2.860 2.299 2.203 2.355 . 0 0 "[ . 1 . 2 .]" 1
474 1 36 HIS HA 1 42 TRP HE3 . . 3.850 3.009 2.678 3.343 . 0 0 "[ . 1 . 2 .]" 1
475 1 36 HIS HA 1 42 TRP HH2 . . 4.180 4.168 4.013 4.219 0.039 22 0 "[ . 1 . 2 .]" 1
476 1 36 HIS HA 1 42 TRP HZ3 . . 3.080 2.525 2.397 2.825 . 0 0 "[ . 1 . 2 .]" 1
477 1 36 HIS HB2 1 36 HIS HD2 . . 3.300 2.526 2.435 2.716 . 0 0 "[ . 1 . 2 .]" 1
478 1 36 HIS HB2 1 37 LYS H . . 3.630 3.523 2.977 3.680 0.050 16 0 "[ . 1 . 2 .]" 1
479 1 36 HIS HB2 1 45 PHE CG . . 5.830 4.697 4.130 5.492 . 0 0 "[ . 1 . 2 .]" 1
480 1 36 HIS HB3 1 37 LYS H . . 3.300 2.839 2.570 3.098 . 0 0 "[ . 1 . 2 .]" 1
481 1 36 HIS HD2 1 43 LYS HG2 . . 5.500 5.700 5.631 5.738 0.238 20 0 "[ . 1 . 2 .]" 1
482 1 36 HIS HD2 1 45 PHE CG . . 5.940 2.749 2.595 3.011 . 0 0 "[ . 1 . 2 .]" 1
483 1 36 HIS HD2 1 45 PHE H . . 5.500 4.469 2.414 4.986 . 0 0 "[ . 1 . 2 .]" 1
484 1 36 HIS HD2 1 45 PHE HA . . 5.500 5.052 4.257 5.247 . 0 0 "[ . 1 . 2 .]" 1
485 1 36 HIS HD2 1 45 PHE HB3 . . 3.740 3.786 3.745 3.826 0.086 2 0 "[ . 1 . 2 .]" 1
486 1 36 HIS HE1 1 47 TYR CZ . . 7.700 3.595 2.916 3.964 . 0 0 "[ . 1 . 2 .]" 1
487 1 36 HIS O 1 43 LYS H . . 2.000 1.838 1.778 1.922 0.022 22 0 "[ . 1 . 2 .]" 1
488 1 36 HIS O 1 43 LYS N . . 3.000 2.762 2.691 2.811 . 0 0 "[ . 1 . 2 .]" 1
489 1 37 LYS H 1 37 LYS HB2 . . 2.970 2.632 2.561 2.714 . 0 0 "[ . 1 . 2 .]" 1
490 1 37 LYS H 1 37 LYS HB3 . . 2.970 2.509 2.401 2.572 . 0 0 "[ . 1 . 2 .]" 1
491 1 37 LYS H 1 37 LYS HG2 . . 5.500 4.420 4.357 4.471 . 0 0 "[ . 1 . 2 .]" 1
492 1 37 LYS H 1 42 TRP HE3 . . 4.290 3.674 3.490 3.788 . 0 0 "[ . 1 . 2 .]" 1
493 1 37 LYS H 1 42 TRP HH2 . . 4.290 3.892 3.743 3.978 . 0 0 "[ . 1 . 2 .]" 1
494 1 37 LYS H 1 42 TRP HZ3 . . 3.740 3.543 3.380 3.755 0.015 16 0 "[ . 1 . 2 .]" 1
495 1 37 LYS HA 1 37 LYS HB3 . . 2.970 2.999 2.991 3.006 0.036 23 0 "[ . 1 . 2 .]" 1
496 1 37 LYS HA 1 37 LYS HG2 . . 3.190 2.720 2.645 2.815 . 0 0 "[ . 1 . 2 .]" 1
497 1 37 LYS HA 1 37 LYS HG3 . . 2.970 2.557 2.501 2.692 . 0 0 "[ . 1 . 2 .]" 1
498 1 37 LYS HA 1 38 ARG H . . 2.640 2.113 2.069 2.195 . 0 0 "[ . 1 . 2 .]" 1
499 1 37 LYS HA 1 42 TRP HA . . 2.640 2.091 2.052 2.138 . 0 0 "[ . 1 . 2 .]" 1
500 1 37 LYS HA 1 42 TRP HD1 . . 4.730 4.219 4.117 4.317 . 0 0 "[ . 1 . 2 .]" 1
501 1 37 LYS HA 1 42 TRP HZ3 . . 5.500 5.476 5.337 5.519 0.019 15 0 "[ . 1 . 2 .]" 1
502 1 37 LYS HA 1 43 LYS H . . 3.850 3.382 3.268 3.502 . 0 0 "[ . 1 . 2 .]" 1
503 1 37 LYS HB2 1 37 LYS HE3 . . 5.500 3.064 2.477 3.220 . 0 0 "[ . 1 . 2 .]" 1
504 1 37 LYS HB2 1 37 LYS HG2 . . 2.970 2.960 2.945 2.977 0.007 10 0 "[ . 1 . 2 .]" 1
505 1 37 LYS HB2 1 38 ARG H . . 4.180 4.240 4.199 4.266 0.086 18 0 "[ . 1 . 2 .]" 1
506 1 37 LYS HB2 1 42 TRP HE3 . . 4.620 4.092 4.035 4.165 . 0 0 "[ . 1 . 2 .]" 1
507 1 37 LYS HB2 1 42 TRP HH2 . . 4.950 4.096 3.994 4.183 . 0 0 "[ . 1 . 2 .]" 1
508 1 37 LYS HB2 1 42 TRP HZ2 . . 4.070 3.021 2.941 3.115 . 0 0 "[ . 1 . 2 .]" 1
509 1 37 LYS HB2 1 42 TRP HZ3 . . 5.500 4.574 4.463 4.695 . 0 0 "[ . 1 . 2 .]" 1
510 1 37 LYS HB3 1 37 LYS HE3 . . 5.500 3.594 2.890 3.735 . 0 0 "[ . 1 . 2 .]" 1
511 1 37 LYS HB3 1 38 ARG H . . 4.290 4.193 4.114 4.258 . 0 0 "[ . 1 . 2 .]" 1
512 1 37 LYS HB3 1 42 TRP HA . . 5.500 4.815 4.706 4.898 . 0 0 "[ . 1 . 2 .]" 1
513 1 37 LYS HB3 1 42 TRP HD1 . . 5.500 5.439 5.346 5.510 0.010 4 0 "[ . 1 . 2 .]" 1
514 1 37 LYS HB3 1 42 TRP HE1 . . 4.400 4.451 4.435 4.469 0.069 4 0 "[ . 1 . 2 .]" 1
515 1 37 LYS HB3 1 42 TRP HE3 . . 5.280 5.342 5.316 5.372 0.092 15 0 "[ . 1 . 2 .]" 1
516 1 37 LYS HB3 1 42 TRP HH2 . . 5.500 4.592 4.406 4.716 . 0 0 "[ . 1 . 2 .]" 1
517 1 37 LYS HB3 1 42 TRP HZ2 . . 4.070 3.830 3.731 3.886 . 0 0 "[ . 1 . 2 .]" 1
518 1 37 LYS QD 1 38 ARG H . . 6.600 4.607 4.475 4.732 . 0 0 "[ . 1 . 2 .]" 1
519 1 37 LYS QD 1 40 ASN H . . 6.050 3.208 2.801 3.580 . 0 0 "[ . 1 . 2 .]" 1
520 1 37 LYS QD 1 40 ASN HA . . 4.950 2.174 2.099 2.405 . 0 0 "[ . 1 . 2 .]" 1
521 1 37 LYS QD 1 42 TRP HD1 . . 6.050 4.843 4.704 4.925 . 0 0 "[ . 1 . 2 .]" 1
522 1 37 LYS QD 1 42 TRP HE1 . . 4.730 3.840 3.740 4.076 . 0 0 "[ . 1 . 2 .]" 1
523 1 37 LYS QD 1 42 TRP HH2 . . 6.600 5.617 5.529 5.758 . 0 0 "[ . 1 . 2 .]" 1
524 1 37 LYS QD 1 42 TRP HZ2 . . 4.950 4.034 3.883 4.330 . 0 0 "[ . 1 . 2 .]" 1
525 1 37 LYS HE2 1 37 LYS HG2 . . 3.740 3.458 3.397 3.673 . 0 0 "[ . 1 . 2 .]" 1
526 1 37 LYS HE2 1 37 LYS HG3 . . 3.960 2.266 2.209 2.565 . 0 0 "[ . 1 . 2 .]" 1
527 1 37 LYS HE2 1 40 ASN HA . . 3.520 3.291 2.974 3.558 0.038 12 0 "[ . 1 . 2 .]" 1
528 1 37 LYS HE2 1 42 TRP HD1 . . 4.510 3.177 2.851 3.714 . 0 0 "[ . 1 . 2 .]" 1
529 1 37 LYS HE2 1 42 TRP HE1 . . 5.500 2.339 2.299 2.443 . 0 0 "[ . 1 . 2 .]" 1
530 1 37 LYS HE2 1 42 TRP HZ2 . . 4.400 4.370 4.009 4.443 0.043 12 0 "[ . 1 . 2 .]" 1
531 1 37 LYS HE3 1 37 LYS HG2 . . 3.960 3.964 3.761 3.994 0.034 13 0 "[ . 1 . 2 .]" 1
532 1 37 LYS HE3 1 37 LYS HG3 . . 3.850 3.133 2.957 3.239 . 0 0 "[ . 1 . 2 .]" 1
533 1 37 LYS HE3 1 40 ASN HA . . 5.500 4.515 4.226 4.924 . 0 0 "[ . 1 . 2 .]" 1
534 1 37 LYS HE3 1 42 TRP HD1 . . 4.290 4.168 3.944 4.302 0.012 23 0 "[ . 1 . 2 .]" 1
535 1 37 LYS HE3 1 42 TRP HE1 . . 3.960 2.133 2.027 2.300 . 0 0 "[ . 1 . 2 .]" 1
536 1 37 LYS HE3 1 42 TRP HZ2 . . 4.180 2.991 2.475 3.132 . 0 0 "[ . 1 . 2 .]" 1
537 1 37 LYS HG2 1 38 ARG H . . 3.410 2.817 2.657 2.972 . 0 0 "[ . 1 . 2 .]" 1
538 1 37 LYS HG2 1 38 ARG QB . . 5.280 4.785 4.733 4.826 . 0 0 "[ . 1 . 2 .]" 1
539 1 37 LYS HG2 1 40 ASN H . . 3.740 2.933 2.768 3.172 . 0 0 "[ . 1 . 2 .]" 1
540 1 37 LYS HG2 1 40 ASN HA . . 3.520 2.641 2.338 3.416 . 0 0 "[ . 1 . 2 .]" 1
541 1 37 LYS HG2 1 41 HIS H . . 3.740 3.410 3.190 3.687 . 0 0 "[ . 1 . 2 .]" 1
542 1 37 LYS HG2 1 42 TRP HD1 . . 4.730 4.812 4.796 4.835 0.105 13 0 "[ . 1 . 2 .]" 1
543 1 37 LYS HG2 1 42 TRP HZ2 . . 5.500 5.591 5.575 5.605 0.105 21 0 "[ . 1 . 2 .]" 1
544 1 37 LYS HG3 1 38 ARG H . . 3.630 3.475 3.222 3.634 0.004 22 0 "[ . 1 . 2 .]" 1
545 1 37 LYS HG3 1 40 ASN H . . 4.950 4.143 3.881 4.418 . 0 0 "[ . 1 . 2 .]" 1
546 1 37 LYS HG3 1 40 ASN HA . . 3.630 2.929 2.654 3.338 . 0 0 "[ . 1 . 2 .]" 1
547 1 37 LYS HG3 1 41 HIS H . . 3.740 3.742 3.591 3.828 0.088 22 0 "[ . 1 . 2 .]" 1
548 1 37 LYS HG3 1 42 TRP H . . 5.500 3.987 3.307 4.195 . 0 0 "[ . 1 . 2 .]" 1
549 1 37 LYS HG3 1 42 TRP HA . . 5.500 3.778 3.680 3.906 . 0 0 "[ . 1 . 2 .]" 1
550 1 37 LYS HG3 1 42 TRP HD1 . . 4.510 3.099 3.077 3.152 . 0 0 "[ . 1 . 2 .]" 1
551 1 37 LYS HG3 1 42 TRP HE1 . . 4.620 3.323 3.193 3.540 . 0 0 "[ . 1 . 2 .]" 1
552 1 38 ARG H 1 38 ARG QB . . 3.580 2.558 2.406 2.811 . 0 0 "[ . 1 . 2 .]" 1
553 1 38 ARG H 1 38 ARG QG . . 4.510 3.713 3.089 4.156 . 0 0 "[ . 1 . 2 .]" 1
554 1 38 ARG H 1 39 GLU H . . 5.500 4.225 4.139 4.300 . 0 0 "[ . 1 . 2 .]" 1
555 1 38 ARG H 1 41 HIS H . . 3.410 2.828 2.506 3.305 . 0 0 "[ . 1 . 2 .]" 1
556 1 38 ARG H 1 41 HIS O . . 2.000 1.850 1.800 1.911 0.000 10 0 "[ . 1 . 2 .]" 1
557 1 38 ARG HA 1 38 ARG QD . . 3.740 2.469 2.120 3.326 . 0 0 "[ . 1 . 2 .]" 1
558 1 38 ARG HA 1 38 ARG QG . . 3.680 2.898 2.299 3.127 . 0 0 "[ . 1 . 2 .]" 1
559 1 38 ARG HA 1 39 GLU H . . 2.750 2.242 2.206 2.325 . 0 0 "[ . 1 . 2 .]" 1
560 1 38 ARG HA 1 39 GLU HA . . 5.500 4.425 4.343 4.512 . 0 0 "[ . 1 . 2 .]" 1
561 1 38 ARG QD 1 39 GLU H . . 5.610 3.619 2.591 5.077 . 0 0 "[ . 1 . 2 .]" 1
562 1 38 ARG QD 1 45 PHE CZ . . 8.580 4.458 2.892 5.607 . 0 0 "[ . 1 . 2 .]" 1
563 1 38 ARG QG 1 45 PHE CZ . . 6.820 3.456 2.766 4.766 . 0 0 "[ . 1 . 2 .]" 1
564 1 38 ARG QG 1 45 PHE HZ . . 6.380 2.823 2.276 3.939 . 0 0 "[ . 1 . 2 .]" 1
565 1 38 ARG N 1 41 HIS O . . 3.000 2.847 2.795 2.902 . 0 0 "[ . 1 . 2 .]" 1
566 1 39 GLU H 1 39 GLU HA . . 2.640 2.292 2.267 2.322 . 0 0 "[ . 1 . 2 .]" 1
567 1 39 GLU H 1 39 GLU HG2 . . 5.500 3.553 2.640 4.403 . 0 0 "[ . 1 . 2 .]" 1
568 1 39 GLU H 1 39 GLU HG3 . . 5.500 3.317 2.506 4.248 . 0 0 "[ . 1 . 2 .]" 1
569 1 39 GLU H 1 40 ASN H . . 3.080 2.917 2.750 3.107 0.027 8 0 "[ . 1 . 2 .]" 1
570 1 39 GLU H 1 40 ASN HA . . 5.500 5.044 4.873 5.296 . 0 0 "[ . 1 . 2 .]" 1
571 1 39 GLU HA 1 40 ASN H . . 2.860 2.639 2.414 2.886 0.026 23 0 "[ . 1 . 2 .]" 1
572 1 39 GLU HA 1 40 ASN QB . . 5.390 3.885 3.797 4.065 . 0 0 "[ . 1 . 2 .]" 1
573 1 39 GLU HA 1 41 HIS H . . 4.510 4.324 4.166 4.434 . 0 0 "[ . 1 . 2 .]" 1
574 1 39 GLU QB 1 40 ASN H . . 4.290 3.904 3.788 3.915 . 0 0 "[ . 1 . 2 .]" 1
575 1 39 GLU QB 1 41 HIS HD2 . . 5.390 2.790 2.326 4.605 . 0 0 "[ . 1 . 2 .]" 1
576 1 39 GLU QB 1 43 LYS QE . . 7.480 5.698 5.273 5.856 . 0 0 "[ . 1 . 2 .]" 1
577 1 39 GLU QG 1 40 ASN H . . 6.380 4.663 4.407 4.876 . 0 0 "[ . 1 . 2 .]" 1
578 1 40 ASN H 1 40 ASN HA . . 2.640 2.204 2.184 2.271 . 0 0 "[ . 1 . 2 .]" 1
579 1 40 ASN H 1 40 ASN HB2 . . 3.520 3.014 2.921 3.380 . 0 0 "[ . 1 . 2 .]" 1
580 1 40 ASN H 1 40 ASN QB . . 3.300 2.871 2.809 3.069 . 0 0 "[ . 1 . 2 .]" 1
581 1 40 ASN H 1 40 ASN HB3 . . 3.520 3.636 3.512 3.663 0.143 15 0 "[ . 1 . 2 .]" 1
582 1 40 ASN H 1 41 HIS H . . 3.080 2.963 2.877 3.130 0.050 8 0 "[ . 1 . 2 .]" 1
583 1 40 ASN HA 1 41 HIS H . . 3.520 3.213 3.068 3.504 . 0 0 "[ . 1 . 2 .]" 1
584 1 40 ASN HA 1 41 HIS HA . . 5.500 4.586 4.484 4.740 . 0 0 "[ . 1 . 2 .]" 1
585 1 40 ASN QB 1 41 HIS HA . . 5.280 4.492 4.294 4.605 . 0 0 "[ . 1 . 2 .]" 1
586 1 40 ASN QB 1 41 HIS HD2 . . 5.050 4.120 3.393 4.293 . 0 0 "[ . 1 . 2 .]" 1
587 1 40 ASN QB 1 41 HIS HE1 . . 5.830 4.875 4.835 5.061 . 0 0 "[ . 1 . 2 .]" 1
588 1 40 ASN HB2 1 41 HIS HD2 . . 5.500 5.525 5.188 5.570 0.070 16 0 "[ . 1 . 2 .]" 1
589 1 40 ASN HB3 1 41 HIS HD2 . . 5.500 4.258 3.439 4.464 . 0 0 "[ . 1 . 2 .]" 1
590 1 41 HIS H 1 41 HIS HB2 . . 3.630 2.428 2.346 2.520 . 0 0 "[ . 1 . 2 .]" 1
591 1 41 HIS H 1 41 HIS QB . . 3.200 2.394 2.317 2.478 . 0 0 "[ . 1 . 2 .]" 1
592 1 41 HIS H 1 41 HIS HB3 . . 3.630 3.644 3.596 3.678 0.048 24 0 "[ . 1 . 2 .]" 1
593 1 41 HIS H 1 41 HIS HD2 . . 5.500 3.379 3.042 3.973 . 0 0 "[ . 1 . 2 .]" 1
594 1 41 HIS HA 1 41 HIS HB2 . . 2.970 3.016 3.009 3.023 0.053 23 0 "[ . 1 . 2 .]" 1
595 1 41 HIS HA 1 41 HIS HB3 . . 2.970 2.496 2.425 2.535 . 0 0 "[ . 1 . 2 .]" 1
596 1 41 HIS HA 1 41 HIS HD2 . . 4.400 4.332 2.466 4.428 0.028 1 0 "[ . 1 . 2 .]" 1
597 1 41 HIS HA 1 42 TRP H . . 3.520 2.199 2.078 2.274 . 0 0 "[ . 1 . 2 .]" 1
598 1 41 HIS HA 1 42 TRP HD1 . . 4.400 3.977 3.575 4.208 . 0 0 "[ . 1 . 2 .]" 1
599 1 41 HIS QB 1 42 TRP H . . 4.950 3.352 3.185 3.460 . 0 0 "[ . 1 . 2 .]" 1
600 1 41 HIS QB 1 43 LYS HG2 . . 4.620 3.704 3.179 3.880 . 0 0 "[ . 1 . 2 .]" 1
601 1 41 HIS QB 1 43 LYS HG3 . . 4.400 4.068 3.974 4.140 . 0 0 "[ . 1 . 2 .]" 1
602 1 42 TRP H 1 42 TRP HB2 . . 2.860 2.312 2.246 2.350 . 0 0 "[ . 1 . 2 .]" 1
603 1 42 TRP H 1 42 TRP HD1 . . 3.300 2.710 2.391 2.983 . 0 0 "[ . 1 . 2 .]" 1
604 1 42 TRP HA 1 42 TRP HD1 . . 4.620 3.758 3.655 3.885 . 0 0 "[ . 1 . 2 .]" 1
605 1 42 TRP HA 1 42 TRP HE3 . . 3.630 3.223 3.042 3.320 . 0 0 "[ . 1 . 2 .]" 1
606 1 42 TRP HB2 1 42 TRP HD1 . . 3.190 2.734 2.693 2.780 . 0 0 "[ . 1 . 2 .]" 1
607 1 42 TRP HB3 1 42 TRP HD1 . . 3.740 3.801 3.791 3.815 0.075 10 0 "[ . 1 . 2 .]" 1
608 1 42 TRP HB3 1 42 TRP HE3 . . 3.960 2.578 2.518 2.651 . 0 0 "[ . 1 . 2 .]" 1
609 1 42 TRP HB3 1 43 LYS H . . 5.500 3.812 3.622 3.950 . 0 0 "[ . 1 . 2 .]" 1
610 1 42 TRP HE3 1 43 LYS H . . 4.400 4.257 3.842 4.415 0.015 1 0 "[ . 1 . 2 .]" 1
611 1 43 LYS H 1 43 LYS QD . . 5.060 3.087 2.878 4.155 . 0 0 "[ . 1 . 2 .]" 1
612 1 43 LYS H 1 43 LYS HG2 . . 3.630 2.083 2.012 2.293 . 0 0 "[ . 1 . 2 .]" 1
613 1 43 LYS H 1 43 LYS HG3 . . 3.520 3.630 3.592 3.675 0.155 10 0 "[ . 1 . 2 .]" 1
614 1 43 LYS HA 1 43 LYS QD . . 4.730 2.519 2.310 3.563 . 0 0 "[ . 1 . 2 .]" 1
615 1 43 LYS HA 1 43 LYS HG2 . . 3.410 3.433 3.251 3.480 0.070 9 0 "[ . 1 . 2 .]" 1
616 1 43 LYS HA 1 44 CYS H . . 3.520 2.196 2.090 2.281 . 0 0 "[ . 1 . 2 .]" 1
617 1 43 LYS HA 1 44 CYS HB2 . . 5.500 4.854 4.646 4.979 . 0 0 "[ . 1 . 2 .]" 1
618 1 43 LYS QB 1 44 CYS H . . 4.730 3.053 2.828 3.292 . 0 0 "[ . 1 . 2 .]" 1
619 1 43 LYS QB 1 45 PHE CZ . . 7.700 3.742 3.402 3.990 . 0 0 "[ . 1 . 2 .]" 1
620 1 43 LYS QB 1 45 PHE HZ . . 6.600 4.169 3.835 4.422 . 0 0 "[ . 1 . 2 .]" 1
621 1 43 LYS QD 1 44 CYS H . . 6.600 4.550 4.289 5.083 . 0 0 "[ . 1 . 2 .]" 1
622 1 43 LYS QE 1 45 PHE CZ . . 8.580 6.001 4.940 7.038 . 0 0 "[ . 1 . 2 .]" 1
623 1 43 LYS HG2 1 44 CYS H . . 5.500 5.204 5.124 5.262 . 0 0 "[ . 1 . 2 .]" 1
624 1 43 LYS HG3 1 44 CYS H . . 5.500 5.483 5.285 5.538 0.038 7 0 "[ . 1 . 2 .]" 1
625 1 43 LYS HG3 1 45 PHE CG . . 7.700 5.631 5.336 5.949 . 0 0 "[ . 1 . 2 .]" 1
626 1 43 LYS HG3 1 45 PHE CZ . . 7.480 4.236 3.723 4.536 . 0 0 "[ . 1 . 2 .]" 1
627 1 43 LYS HG3 1 45 PHE HZ . . 4.400 4.107 3.476 4.418 0.018 17 0 "[ . 1 . 2 .]" 1
628 1 44 CYS H 1 44 CYS HB3 . . 2.970 2.248 2.198 2.292 . 0 0 "[ . 1 . 2 .]" 1
629 1 45 PHE CG 1 46 CYS H . . 6.600 4.022 3.710 4.304 . 0 0 "[ . 1 . 2 .]" 1
630 1 45 PHE CG 1 47 TYR CZ . . 9.900 5.667 5.160 7.444 . 0 0 "[ . 1 . 2 .]" 1
631 1 45 PHE CZ 1 45 PHE H . . 6.600 6.090 5.665 6.549 . 0 0 "[ . 1 . 2 .]" 1
632 1 45 PHE CZ 1 47 TYR CZ . . 9.900 7.829 7.266 9.942 0.042 10 0 "[ . 1 . 2 .]" 1
633 1 45 PHE H 1 45 PHE HB3 . . 3.520 3.532 3.460 3.703 0.183 10 0 "[ . 1 . 2 .]" 1
634 1 45 PHE H 1 47 TYR CZ . . 7.700 6.087 5.675 6.426 . 0 0 "[ . 1 . 2 .]" 1
635 1 45 PHE HA 1 46 CYS H . . 2.860 2.231 2.169 2.274 . 0 0 "[ . 1 . 2 .]" 1
636 1 45 PHE HA 1 47 TYR CZ . . 7.700 6.492 5.983 7.537 . 0 0 "[ . 1 . 2 .]" 1
637 1 45 PHE HB2 1 46 CYS H . . 4.070 4.079 3.865 4.117 0.047 22 0 "[ . 1 . 2 .]" 1
638 1 45 PHE HB2 1 47 TYR CZ . . 7.700 4.376 3.925 5.355 . 0 0 "[ . 1 . 2 .]" 1
639 1 45 PHE HB3 1 46 CYS H . . 3.300 2.876 2.682 2.963 . 0 0 "[ . 1 . 2 .]" 1
640 1 46 CYS H 1 46 CYS HB2 . . 3.080 2.513 2.439 2.594 . 0 0 "[ . 1 . 2 .]" 1
641 1 46 CYS H 1 46 CYS HB3 . . 3.630 3.677 3.641 3.715 0.085 9 0 "[ . 1 . 2 .]" 1
642 1 46 CYS H 1 47 TYR CG . . 6.930 5.486 5.329 6.174 . 0 0 "[ . 1 . 2 .]" 1
643 1 46 CYS H 1 47 TYR CZ . . 6.930 5.993 5.279 6.932 0.002 10 0 "[ . 1 . 2 .]" 1
644 1 46 CYS H 1 48 PHE CZ . . 7.700 6.394 5.475 7.261 . 0 0 "[ . 1 . 2 .]" 1
645 1 46 CYS HA 1 47 TYR CG . . 5.940 4.332 4.176 4.598 . 0 0 "[ . 1 . 2 .]" 1
646 1 46 CYS HA 1 47 TYR CZ . . 6.930 5.687 5.303 6.102 . 0 0 "[ . 1 . 2 .]" 1
647 1 46 CYS HA 1 47 TYR H . . 2.750 2.210 2.123 2.275 . 0 0 "[ . 1 . 2 .]" 1
648 1 46 CYS HA 1 48 PHE CZ . . 7.700 6.292 5.366 6.819 . 0 0 "[ . 1 . 2 .]" 1
649 1 46 CYS HB2 1 47 TYR H . . 3.740 3.770 3.691 3.811 0.071 9 0 "[ . 1 . 2 .]" 1
650 1 46 CYS HB2 1 48 PHE CZ . . 5.280 4.000 3.168 4.772 . 0 0 "[ . 1 . 2 .]" 1
651 1 46 CYS HB3 1 47 TYR H . . 3.410 2.691 2.588 2.903 . 0 0 "[ . 1 . 2 .]" 1
652 1 46 CYS HB3 1 48 PHE CZ . . 5.610 3.934 2.982 4.479 . 0 0 "[ . 1 . 2 .]" 1
653 1 47 TYR CG 1 48 PHE H . . 6.820 4.932 4.812 5.058 . 0 0 "[ . 1 . 2 .]" 1
654 1 47 TYR CZ 1 47 TYR HA . . 5.610 4.988 4.599 5.169 . 0 0 "[ . 1 . 2 .]" 1
655 1 47 TYR H 1 47 TYR QB . . 3.710 2.301 2.150 2.415 . 0 0 "[ . 1 . 2 .]" 1
656 1 47 TYR HA 1 48 PHE CG . . 6.160 4.986 4.688 5.177 . 0 0 "[ . 1 . 2 .]" 1
657 1 47 TYR HA 1 48 PHE CZ . . 6.820 6.480 5.895 6.863 0.043 16 0 "[ . 1 . 2 .]" 1
658 1 47 TYR HA 1 48 PHE H . . 2.970 2.324 2.240 2.416 . 0 0 "[ . 1 . 2 .]" 1
659 1 48 PHE CG 1 49 ASN H . . 6.600 4.083 3.880 4.418 . 0 0 "[ . 1 . 2 .]" 1
660 1 48 PHE CZ 1 48 PHE H . . 6.600 5.309 4.785 5.717 . 0 0 "[ . 1 . 2 .]" 1
661 1 48 PHE CZ 1 48 PHE HA . . 6.160 4.906 4.436 5.269 . 0 0 "[ . 1 . 2 .]" 1
662 1 48 PHE H 1 48 PHE QB . . 2.750 2.177 2.087 2.298 . 0 0 "[ . 1 . 2 .]" 1
663 1 48 PHE QB 1 49 ASN H . . 3.300 2.232 2.141 2.507 . 0 0 "[ . 1 . 2 .]" 1
664 1 48 PHE QB 1 49 ASN HD21 . . 5.500 3.334 2.245 4.685 . 0 0 "[ . 1 . 2 .]" 1
665 1 48 PHE QB 1 49 ASN HD22 . . 4.290 3.489 2.747 5.232 0.942 3 1 "[ + . 1 . 2 .]" 1
666 1 49 ASN H 1 50 CYS H . . 3.190 3.178 2.999 3.284 0.094 18 0 "[ . 1 . 2 .]" 1
667 1 49 ASN HA 1 49 ASN HD21 . . 4.510 3.845 2.654 4.533 0.023 5 0 "[ . 1 . 2 .]" 1
668 1 49 ASN HA 1 50 CYS H . . 3.080 2.831 2.533 3.119 0.039 17 0 "[ . 1 . 2 .]" 1
669 1 50 CYS H 1 50 CYS HB2 . . 3.300 2.551 2.361 2.782 . 0 0 "[ . 1 . 2 .]" 1
670 1 50 CYS H 1 50 CYS HB3 . . 2.970 2.517 2.246 2.860 . 0 0 "[ . 1 . 2 .]" 1
671 1 50 CYS HA 1 50 CYS HB2 . . 2.750 2.445 2.291 2.578 . 0 0 "[ . 1 . 2 .]" 1
672 1 50 CYS HA 1 50 CYS HB3 . . 2.860 2.961 2.949 2.972 0.112 18 0 "[ . 1 . 2 .]" 1
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