NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
508308 |
2eor   |
10221 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2eor
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 12
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 0.264
_Distance_constraint_stats_list.Viol_max 0.003
_Distance_constraint_stats_list.Viol_rms 0.0003
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0008
_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 15 CYS 0.005 0.003 14 0 "[ . 1 . 2]"
1 18 CYS 0.004 0.001 17 0 "[ . 1 . 2]"
1 31 HIS 0.006 0.002 20 0 "[ . 1 . 2]"
1 35 HIS 0.005 0.002 20 0 "[ . 1 . 2]"
2 1 ZN 0.006 0.003 14 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 15 CYS SG 2 1 ZN ZN . 2.190 2.390 2.355 2.217 2.393 0.003 14 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.286 3.250 3.381 . 0 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.281 2.190 2.385 0.000 17 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.471 3.321 3.510 0.000 17 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.083 2.050 2.101 0.001 1 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 2.018 1.908 2.098 . 0 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.708 3.560 3.911 . 0 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.493 3.320 3.638 0.000 4 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.604 3.331 3.720 0.000 17 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.362 3.319 3.503 0.001 17 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.607 3.434 3.721 0.001 8 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.537 3.234 3.602 0.002 20 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 688
_Distance_constraint_stats_list.Viol_count 230
_Distance_constraint_stats_list.Viol_total 42.281
_Distance_constraint_stats_list.Viol_max 0.073
_Distance_constraint_stats_list.Viol_rms 0.0021
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0092
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLU 0.435 0.073 19 0 "[ . 1 . 2]"
1 11 LYS 0.945 0.073 19 0 "[ . 1 . 2]"
1 12 PRO 0.792 0.067 16 0 "[ . 1 . 2]"
1 13 TYR 0.586 0.061 16 0 "[ . 1 . 2]"
1 14 ASN 0.004 0.003 9 0 "[ . 1 . 2]"
1 15 CYS 0.024 0.008 16 0 "[ . 1 . 2]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.050 0.010 1 0 "[ . 1 . 2]"
1 18 CYS 0.029 0.008 16 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LYS 0.008 0.004 10 0 "[ . 1 . 2]"
1 21 ALA 0.012 0.011 19 0 "[ . 1 . 2]"
1 22 PHE 0.134 0.021 16 0 "[ . 1 . 2]"
1 23 ILE 0.116 0.021 16 0 "[ . 1 . 2]"
1 24 HIS 0.016 0.005 19 0 "[ . 1 . 2]"
1 25 ASP 0.002 0.001 6 0 "[ . 1 . 2]"
1 26 SER 0.002 0.001 11 0 "[ . 1 . 2]"
1 27 GLN 0.005 0.003 18 0 "[ . 1 . 2]"
1 28 LEU 0.035 0.006 1 0 "[ . 1 . 2]"
1 29 GLN 0.029 0.009 18 0 "[ . 1 . 2]"
1 30 GLU 0.031 0.011 20 0 "[ . 1 . 2]"
1 31 HIS 0.069 0.020 15 0 "[ . 1 . 2]"
1 32 GLN 0.051 0.020 15 0 "[ . 1 . 2]"
1 33 ARG 0.090 0.031 15 0 "[ . 1 . 2]"
1 34 ILE 0.057 0.031 15 0 "[ . 1 . 2]"
1 35 HIS 0.051 0.040 20 0 "[ . 1 . 2]"
1 36 THR 0.052 0.040 20 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLU 0.097 0.040 13 0 "[ . 1 . 2]"
1 39 LYS 0.084 0.040 13 0 "[ . 1 . 2]"
1 40 PRO 0.067 0.058 18 0 "[ . 1 . 2]"
1 42 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 PRO 0.067 0.058 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 28 LEU H 1 29 GLN H . . 3.120 2.778 2.642 2.881 . 0 0 "[ . 1 . 2]" 2
2 1 28 LEU H 1 30 GLU H . . 4.560 4.227 4.010 4.359 . 0 0 "[ . 1 . 2]" 2
3 1 22 PHE HB3 1 28 LEU H . . 3.650 3.031 2.775 3.422 . 0 0 "[ . 1 . 2]" 2
4 1 13 TYR HB3 1 28 LEU H . . 4.730 4.653 4.474 4.730 0.000 2 0 "[ . 1 . 2]" 2
5 1 13 TYR HB2 1 28 LEU H . . 5.140 4.906 4.789 5.027 . 0 0 "[ . 1 . 2]" 2
6 1 27 GLN HB2 1 28 LEU H . . 3.400 2.385 2.274 2.583 . 0 0 "[ . 1 . 2]" 2
7 1 27 GLN HG3 1 28 LEU H . . 4.700 4.266 4.020 4.455 . 0 0 "[ . 1 . 2]" 2
8 1 28 LEU H 1 29 GLN QG . . 5.200 4.540 4.066 5.206 0.006 18 0 "[ . 1 . 2]" 2
9 1 28 LEU H 1 28 LEU HB3 . . 2.970 2.310 2.250 2.375 . 0 0 "[ . 1 . 2]" 2
10 1 28 LEU H 1 28 LEU HG . . 4.410 4.335 4.272 4.395 . 0 0 "[ . 1 . 2]" 2
11 1 28 LEU H 1 28 LEU HB2 . . 3.180 2.718 2.638 2.788 . 0 0 "[ . 1 . 2]" 2
12 1 28 LEU H 1 28 LEU MD2 . . 4.740 4.163 4.118 4.201 . 0 0 "[ . 1 . 2]" 2
13 1 28 LEU H 1 28 LEU MD1 . . 5.080 4.198 4.159 4.236 . 0 0 "[ . 1 . 2]" 2
14 1 26 SER H 1 28 LEU H . . 5.120 4.607 4.434 4.805 . 0 0 "[ . 1 . 2]" 2
15 1 28 LEU H 1 31 HIS H . . 5.070 4.986 4.793 5.071 0.001 14 0 "[ . 1 . 2]" 2
16 1 15 CYS H 1 19 GLY H . . 4.670 3.937 3.654 4.247 . 0 0 "[ . 1 . 2]" 2
17 1 17 GLU H 1 19 GLY H . . 4.040 3.739 3.331 4.028 . 0 0 "[ . 1 . 2]" 2
18 1 19 GLY H 1 20 LYS H . . 3.650 1.994 1.881 2.252 . 0 0 "[ . 1 . 2]" 2
19 1 15 CYS HB3 1 19 GLY H . . 3.610 2.201 1.903 2.392 . 0 0 "[ . 1 . 2]" 2
20 1 18 CYS HB3 1 19 GLY H . . 4.860 3.888 3.837 3.955 . 0 0 "[ . 1 . 2]" 2
21 1 19 GLY H 1 20 LYS HB2 . . 4.470 3.895 3.770 4.068 . 0 0 "[ . 1 . 2]" 2
22 1 28 LEU HB3 1 29 GLN HE21 . . 5.070 3.494 2.876 5.056 . 0 0 "[ . 1 . 2]" 2
23 1 28 LEU HB3 1 29 GLN HE22 . . 5.070 4.533 2.785 5.039 . 0 0 "[ . 1 . 2]" 2
24 1 28 LEU MD2 1 29 GLN HE21 . . 4.850 2.790 2.264 4.334 . 0 0 "[ . 1 . 2]" 2
25 1 28 LEU MD2 1 29 GLN HE22 . . 4.850 3.011 1.865 3.607 . 0 0 "[ . 1 . 2]" 2
26 1 10 GLU HA 1 11 LYS H . . 3.150 2.656 2.138 3.201 0.051 2 0 "[ . 1 . 2]" 2
27 1 11 LYS H 1 12 PRO QD . . 4.190 4.106 3.729 4.257 0.067 16 0 "[ . 1 . 2]" 2
28 1 10 GLU HG2 1 11 LYS H . . 5.500 4.305 2.264 5.523 0.023 12 0 "[ . 1 . 2]" 2
29 1 10 GLU HG3 1 11 LYS H . . 5.500 4.147 1.925 5.532 0.032 19 0 "[ . 1 . 2]" 2
30 1 10 GLU HB2 1 11 LYS H . . 4.260 3.865 2.255 4.284 0.024 12 0 "[ . 1 . 2]" 2
31 1 10 GLU HB3 1 11 LYS H . . 4.260 3.912 3.453 4.295 0.035 19 0 "[ . 1 . 2]" 2
32 1 11 LYS H 1 11 LYS HB2 . . 3.320 2.375 2.176 3.060 . 0 0 "[ . 1 . 2]" 2
33 1 11 LYS H 1 11 LYS HG2 . . 4.600 4.073 3.388 4.667 0.067 19 0 "[ . 1 . 2]" 2
34 1 11 LYS H 1 11 LYS HG3 . . 4.600 3.737 3.019 4.550 . 0 0 "[ . 1 . 2]" 2
35 1 11 LYS H 1 21 ALA MB . . 5.010 3.868 3.470 4.374 . 0 0 "[ . 1 . 2]" 2
36 1 13 TYR H 1 14 ASN H . . 4.660 4.411 4.381 4.458 . 0 0 "[ . 1 . 2]" 2
37 1 14 ASN H 1 14 ASN HD22 . . 5.090 4.834 4.213 5.073 . 0 0 "[ . 1 . 2]" 2
38 1 13 TYR QD 1 14 ASN H . . 4.290 3.470 3.271 3.586 . 0 0 "[ . 1 . 2]" 2
39 1 14 ASN H 1 14 ASN HD21 . . 5.090 4.163 2.702 4.873 . 0 0 "[ . 1 . 2]" 2
40 1 14 ASN H 1 21 ALA HA . . 4.760 4.591 4.484 4.742 . 0 0 "[ . 1 . 2]" 2
41 1 13 TYR HA 1 14 ASN H . . 2.740 2.283 2.241 2.353 . 0 0 "[ . 1 . 2]" 2
42 1 13 TYR HB3 1 14 ASN H . . 3.980 2.759 2.564 2.901 . 0 0 "[ . 1 . 2]" 2
43 1 13 TYR HB2 1 14 ASN H . . 4.250 3.989 3.868 4.099 . 0 0 "[ . 1 . 2]" 2
44 1 14 ASN H 1 14 ASN HB2 . . 3.300 3.082 2.855 3.252 . 0 0 "[ . 1 . 2]" 2
45 1 14 ASN H 1 28 LEU HB2 . . 4.950 4.557 4.333 4.723 . 0 0 "[ . 1 . 2]" 2
46 1 14 ASN H 1 28 LEU MD2 . . 3.760 2.516 2.158 2.777 . 0 0 "[ . 1 . 2]" 2
47 1 14 ASN HD22 1 22 PHE H . . 5.500 4.325 3.785 4.776 . 0 0 "[ . 1 . 2]" 2
48 1 14 ASN HD21 1 21 ALA MB . . 4.700 3.012 1.881 4.694 . 0 0 "[ . 1 . 2]" 2
49 1 26 SER H 1 27 GLN H . . 3.910 2.903 2.673 3.048 . 0 0 "[ . 1 . 2]" 2
50 1 14 ASN HD21 1 22 PHE H . . 5.500 4.228 3.461 4.992 . 0 0 "[ . 1 . 2]" 2
51 1 25 ASP H 1 27 GLN H . . 4.650 4.087 3.709 4.382 . 0 0 "[ . 1 . 2]" 2
52 1 27 GLN H 1 29 GLN H . . 5.060 4.204 3.886 4.405 . 0 0 "[ . 1 . 2]" 2
53 1 15 CYS HA 1 32 GLN HE21 . . 4.720 2.966 2.369 3.639 . 0 0 "[ . 1 . 2]" 2
54 1 15 CYS HA 1 32 GLN HE22 . . 4.720 4.172 2.801 4.646 . 0 0 "[ . 1 . 2]" 2
55 1 26 SER HB2 1 27 GLN H . . 4.880 3.684 2.671 4.156 . 0 0 "[ . 1 . 2]" 2
56 1 25 ASP HA 1 27 GLN H . . 4.360 4.089 3.625 4.329 . 0 0 "[ . 1 . 2]" 2
57 1 24 HIS HB3 1 27 GLN H . . 3.720 3.498 3.327 3.701 . 0 0 "[ . 1 . 2]" 2
58 1 24 HIS HB2 1 27 GLN H . . 3.530 3.089 2.930 3.310 . 0 0 "[ . 1 . 2]" 2
59 1 27 GLN H 1 27 GLN HB2 . . 3.230 2.450 2.333 2.590 . 0 0 "[ . 1 . 2]" 2
60 1 32 GLN HB2 1 32 GLN HE22 . . 5.490 4.748 4.421 5.253 . 0 0 "[ . 1 . 2]" 2
61 1 32 GLN HB3 1 32 GLN HE22 . . 5.500 4.462 4.070 4.710 . 0 0 "[ . 1 . 2]" 2
62 1 27 GLN H 1 27 GLN HB3 . . 3.680 3.585 3.564 3.609 . 0 0 "[ . 1 . 2]" 2
63 1 28 LEU HG 1 32 GLN HE21 . . 4.810 3.169 2.100 4.374 . 0 0 "[ . 1 . 2]" 2
64 1 28 LEU HG 1 32 GLN HE22 . . 4.810 3.985 3.085 4.812 0.002 3 0 "[ . 1 . 2]" 2
65 1 14 ASN HD22 1 21 ALA MB . . 4.700 2.997 2.446 3.850 . 0 0 "[ . 1 . 2]" 2
66 1 28 LEU MD2 1 32 GLN HE22 . . 4.430 3.210 2.461 4.070 . 0 0 "[ . 1 . 2]" 2
67 1 28 LEU MD1 1 32 GLN HE22 . . 4.750 3.772 3.341 4.335 . 0 0 "[ . 1 . 2]" 2
68 1 28 LEU MD2 1 32 GLN HE21 . . 4.430 2.801 2.139 3.999 . 0 0 "[ . 1 . 2]" 2
69 1 24 HIS HA 1 27 GLN H . . 5.080 4.804 4.573 5.028 . 0 0 "[ . 1 . 2]" 2
70 1 27 GLN H 1 27 GLN HG3 . . 3.410 2.429 2.053 2.767 . 0 0 "[ . 1 . 2]" 2
71 1 27 GLN H 1 28 LEU HB2 . . 5.500 5.377 5.064 5.498 . 0 0 "[ . 1 . 2]" 2
72 1 38 GLU H 1 38 GLU HB3 . . 3.790 3.061 2.509 3.801 0.011 18 0 "[ . 1 . 2]" 2
73 1 16 GLU H 1 17 GLU H . . 3.350 2.640 2.400 2.773 . 0 0 "[ . 1 . 2]" 2
74 1 15 CYS HA 1 17 GLU H . . 4.060 3.432 3.216 3.634 . 0 0 "[ . 1 . 2]" 2
75 1 15 CYS HB3 1 17 GLU H . . 4.460 3.486 2.946 3.901 . 0 0 "[ . 1 . 2]" 2
76 1 15 CYS HB2 1 17 GLU H . . 4.600 4.454 4.302 4.595 . 0 0 "[ . 1 . 2]" 2
77 1 10 GLU H 1 10 GLU HG2 . . 5.500 4.121 2.248 4.962 . 0 0 "[ . 1 . 2]" 2
78 1 10 GLU H 1 10 GLU HG3 . . 5.500 4.031 2.830 5.116 . 0 0 "[ . 1 . 2]" 2
79 1 16 GLU HB3 1 17 GLU H . . 4.580 3.754 3.171 4.370 . 0 0 "[ . 1 . 2]" 2
80 1 27 GLN HB3 1 27 GLN HE21 . . 4.710 3.408 2.201 4.462 . 0 0 "[ . 1 . 2]" 2
81 1 17 GLU H 1 17 GLU HG2 . . 4.220 3.264 2.075 4.127 . 0 0 "[ . 1 . 2]" 2
82 1 10 GLU H 1 10 GLU HB3 . . 4.190 3.064 2.480 3.801 . 0 0 "[ . 1 . 2]" 2
83 1 17 GLU H 1 17 GLU HG3 . . 4.220 3.544 2.132 4.163 . 0 0 "[ . 1 . 2]" 2
84 1 17 GLU H 1 17 GLU HB2 . . 3.060 2.421 2.232 2.584 . 0 0 "[ . 1 . 2]" 2
85 1 17 GLU H 1 17 GLU HB3 . . 3.650 3.608 3.525 3.660 0.010 1 0 "[ . 1 . 2]" 2
86 1 36 THR H 1 37 GLY H . . 4.260 3.397 2.534 4.259 . 0 0 "[ . 1 . 2]" 2
87 1 35 HIS H 1 36 THR H . . 3.420 2.451 2.274 2.708 . 0 0 "[ . 1 . 2]" 2
88 1 33 ARG HA 1 36 THR H . . 4.420 3.288 2.889 4.176 . 0 0 "[ . 1 . 2]" 2
89 1 34 ILE HA 1 36 THR H . . 5.500 4.506 3.320 5.208 . 0 0 "[ . 1 . 2]" 2
90 1 35 HIS HB3 1 36 THR H . . 4.300 3.651 3.236 4.340 0.040 20 0 "[ . 1 . 2]" 2
91 1 35 HIS HB2 1 36 THR H . . 4.080 2.771 2.239 3.946 . 0 0 "[ . 1 . 2]" 2
92 1 36 THR H 1 36 THR MG . . 3.700 2.082 1.858 2.697 . 0 0 "[ . 1 . 2]" 2
93 1 31 HIS H 1 32 GLN HA . . 5.130 4.932 4.796 5.069 . 0 0 "[ . 1 . 2]" 2
94 1 31 HIS H 1 32 GLN H . . 3.240 2.321 2.126 2.453 . 0 0 "[ . 1 . 2]" 2
95 1 30 GLU H 1 31 HIS H . . 3.250 2.656 2.572 2.705 . 0 0 "[ . 1 . 2]" 2
96 1 31 HIS H 1 31 HIS HD2 . . 4.800 4.485 4.332 4.712 . 0 0 "[ . 1 . 2]" 2
97 1 22 PHE QE 1 31 HIS H . . 5.110 4.634 4.210 4.954 . 0 0 "[ . 1 . 2]" 2
98 1 22 PHE HZ 1 31 HIS H . . 5.050 4.884 4.579 5.052 0.002 17 0 "[ . 1 . 2]" 2
99 1 29 GLN HA 1 31 HIS H . . 4.280 3.658 3.549 4.038 . 0 0 "[ . 1 . 2]" 2
100 1 28 LEU HA 1 31 HIS H . . 3.680 3.558 3.352 3.647 . 0 0 "[ . 1 . 2]" 2
101 1 31 HIS H 1 31 HIS HB3 . . 2.880 2.298 2.242 2.352 . 0 0 "[ . 1 . 2]" 2
102 1 31 HIS H 1 31 HIS HB2 . . 3.230 3.146 2.927 3.230 0.000 20 0 "[ . 1 . 2]" 2
103 1 31 HIS H 1 32 GLN HB2 . . 5.420 4.178 4.005 4.462 . 0 0 "[ . 1 . 2]" 2
104 1 30 GLU HB3 1 31 HIS H . . 3.410 3.254 2.963 3.410 0.000 13 0 "[ . 1 . 2]" 2
105 1 28 LEU MD1 1 31 HIS H . . 4.630 4.251 4.059 4.434 . 0 0 "[ . 1 . 2]" 2
106 1 9 GLY H 1 10 GLU H . . 5.170 3.542 1.970 4.560 . 0 0 "[ . 1 . 2]" 2
107 1 37 GLY H 1 38 GLU H . . 4.580 3.230 1.884 4.565 . 0 0 "[ . 1 . 2]" 2
108 1 36 THR MG 1 37 GLY H . . 4.940 4.001 3.534 4.360 . 0 0 "[ . 1 . 2]" 2
109 1 22 PHE QD 1 23 ILE H . . 4.090 3.770 3.503 4.074 . 0 0 "[ . 1 . 2]" 2
110 1 23 ILE H 1 24 HIS HD2 . . 5.250 4.679 4.232 5.176 . 0 0 "[ . 1 . 2]" 2
111 1 22 PHE HB3 1 23 ILE H . . 3.360 2.739 2.215 3.045 . 0 0 "[ . 1 . 2]" 2
112 1 22 PHE HB2 1 23 ILE H . . 4.080 3.907 3.522 4.101 0.021 16 0 "[ . 1 . 2]" 2
113 1 23 ILE H 1 27 GLN HB3 . . 4.860 4.320 3.979 4.602 . 0 0 "[ . 1 . 2]" 2
114 1 23 ILE H 1 23 ILE HB . . 3.190 2.526 2.424 2.743 . 0 0 "[ . 1 . 2]" 2
115 1 23 ILE H 1 23 ILE HG12 . . 3.820 3.427 2.310 3.821 0.001 15 0 "[ . 1 . 2]" 2
116 1 23 ILE H 1 23 ILE HG13 . . 3.820 2.596 1.898 3.821 0.001 17 0 "[ . 1 . 2]" 2
117 1 23 ILE H 1 23 ILE MD . . 4.220 3.420 1.814 4.061 . 0 0 "[ . 1 . 2]" 2
118 1 23 ILE H 1 23 ILE MG . . 3.910 3.776 3.747 3.806 . 0 0 "[ . 1 . 2]" 2
119 1 13 TYR H 1 21 ALA HA . . 5.150 4.857 4.682 5.161 0.011 19 0 "[ . 1 . 2]" 2
120 1 13 TYR H 1 22 PHE HB2 . . 4.520 4.442 4.255 4.520 . 0 0 "[ . 1 . 2]" 2
121 1 12 PRO HB3 1 13 TYR H . . 4.650 4.506 4.469 4.520 . 0 0 "[ . 1 . 2]" 2
122 1 13 TYR H 1 22 PHE H . . 3.570 3.270 3.142 3.498 . 0 0 "[ . 1 . 2]" 2
123 1 13 TYR H 1 13 TYR QD . . 3.340 3.323 3.261 3.348 0.008 6 0 "[ . 1 . 2]" 2
124 1 13 TYR H 1 14 ASN HA . . 5.160 4.983 4.909 5.033 . 0 0 "[ . 1 . 2]" 2
125 1 12 PRO QD 1 13 TYR H . . 3.590 2.952 2.876 2.985 . 0 0 "[ . 1 . 2]" 2
126 1 13 TYR H 1 22 PHE HB3 . . 5.500 5.481 5.285 5.515 0.015 16 0 "[ . 1 . 2]" 2
127 1 13 TYR H 1 13 TYR HB3 . . 3.830 3.769 3.692 3.834 0.004 1 0 "[ . 1 . 2]" 2
128 1 13 TYR H 1 13 TYR HB2 . . 3.170 2.661 2.553 2.757 . 0 0 "[ . 1 . 2]" 2
129 1 12 PRO HG2 1 13 TYR H . . 4.070 3.355 3.228 3.406 . 0 0 "[ . 1 . 2]" 2
130 1 12 PRO HB2 1 13 TYR H . . 4.650 3.968 3.902 3.994 . 0 0 "[ . 1 . 2]" 2
131 1 13 TYR H 1 28 LEU MD2 . . 5.350 5.257 5.070 5.356 0.006 1 0 "[ . 1 . 2]" 2
132 1 28 LEU HA 1 30 GLU H . . 4.920 4.476 4.248 4.646 . 0 0 "[ . 1 . 2]" 2
133 1 30 GLU H 1 31 HIS HB3 . . 4.970 4.603 4.457 4.771 . 0 0 "[ . 1 . 2]" 2
134 1 30 GLU H 1 31 HIS HB2 . . 5.500 5.359 5.208 5.482 . 0 0 "[ . 1 . 2]" 2
135 1 29 GLN HB2 1 30 GLU H . . 3.140 2.547 2.432 2.736 . 0 0 "[ . 1 . 2]" 2
136 1 30 GLU H 1 30 GLU HB3 . . 3.450 2.555 2.355 2.835 . 0 0 "[ . 1 . 2]" 2
137 1 25 ASP H 1 26 SER H . . 4.270 2.819 2.511 3.086 . 0 0 "[ . 1 . 2]" 2
138 1 24 HIS H 1 25 ASP H . . 5.190 4.479 4.422 4.522 . 0 0 "[ . 1 . 2]" 2
139 1 13 TYR QE 1 25 ASP H . . 4.220 3.255 2.886 3.729 . 0 0 "[ . 1 . 2]" 2
140 1 24 HIS HA 1 25 ASP H . . 3.210 2.370 2.187 2.590 . 0 0 "[ . 1 . 2]" 2
141 1 24 HIS HB3 1 25 ASP H . . 4.130 2.544 2.041 3.085 . 0 0 "[ . 1 . 2]" 2
142 1 24 HIS HB2 1 25 ASP H . . 4.460 3.768 3.393 4.137 . 0 0 "[ . 1 . 2]" 2
143 1 35 HIS H 1 35 HIS HD2 . . 4.210 3.086 2.454 3.986 . 0 0 "[ . 1 . 2]" 2
144 1 35 HIS H 1 36 THR HA . . 5.280 5.036 4.858 5.173 . 0 0 "[ . 1 . 2]" 2
145 1 33 ARG HA 1 35 HIS H . . 4.480 3.756 3.601 4.135 . 0 0 "[ . 1 . 2]" 2
146 1 32 GLN HA 1 35 HIS H . . 3.960 3.517 3.310 3.662 . 0 0 "[ . 1 . 2]" 2
147 1 35 HIS H 1 35 HIS HB3 . . 3.680 3.607 3.552 3.667 . 0 0 "[ . 1 . 2]" 2
148 1 34 ILE HB 1 35 HIS H . . 4.220 4.090 3.973 4.203 . 0 0 "[ . 1 . 2]" 2
149 1 35 HIS H 1 36 THR MG . . 4.860 3.584 3.250 3.803 . 0 0 "[ . 1 . 2]" 2
150 1 34 ILE HG12 1 35 HIS H . . 4.430 2.920 2.273 3.517 . 0 0 "[ . 1 . 2]" 2
151 1 34 ILE HG13 1 35 HIS H . . 4.430 2.520 2.189 3.031 . 0 0 "[ . 1 . 2]" 2
152 1 34 ILE MG 1 35 HIS H . . 4.130 3.854 3.659 3.998 . 0 0 "[ . 1 . 2]" 2
153 1 29 GLN H 1 31 HIS H . . 4.790 3.954 3.907 4.079 . 0 0 "[ . 1 . 2]" 2
154 1 29 GLN H 1 30 GLU H . . 3.320 2.821 2.710 2.921 . 0 0 "[ . 1 . 2]" 2
155 1 29 GLN H 1 32 GLN QG . . 4.950 4.604 4.123 4.940 . 0 0 "[ . 1 . 2]" 2
156 1 25 ASP H 1 27 GLN HB2 . . 5.500 5.125 4.844 5.377 . 0 0 "[ . 1 . 2]" 2
157 1 27 GLN HB2 1 29 GLN H . . 5.500 5.003 4.857 5.133 . 0 0 "[ . 1 . 2]" 2
158 1 29 GLN H 1 29 GLN QG . . 3.100 2.344 2.015 3.109 0.009 18 0 "[ . 1 . 2]" 2
159 1 28 LEU HB3 1 29 GLN H . . 3.090 2.494 2.384 2.603 . 0 0 "[ . 1 . 2]" 2
160 1 29 GLN H 1 29 GLN HB2 . . 3.110 2.488 2.386 2.748 . 0 0 "[ . 1 . 2]" 2
161 1 28 LEU HG 1 29 GLN H . . 4.060 3.176 2.918 3.386 . 0 0 "[ . 1 . 2]" 2
162 1 28 LEU HB2 1 29 GLN H . . 4.000 3.889 3.814 3.959 . 0 0 "[ . 1 . 2]" 2
163 1 28 LEU MD2 1 29 GLN H . . 4.360 3.901 3.728 4.024 . 0 0 "[ . 1 . 2]" 2
164 1 28 LEU MD1 1 29 GLN H . . 4.810 4.220 4.045 4.420 . 0 0 "[ . 1 . 2]" 2
165 1 32 GLN H 1 33 ARG H . . 3.260 2.833 2.706 2.932 . 0 0 "[ . 1 . 2]" 2
166 1 33 ARG H 1 34 ILE H . . 3.310 2.779 2.567 2.922 . 0 0 "[ . 1 . 2]" 2
167 1 31 HIS H 1 33 ARG H . . 4.450 3.647 3.489 3.913 . 0 0 "[ . 1 . 2]" 2
168 1 30 GLU H 1 33 ARG H . . 5.500 5.369 5.264 5.465 . 0 0 "[ . 1 . 2]" 2
169 1 30 GLU HA 1 33 ARG H . . 4.250 4.194 4.000 4.258 0.008 20 0 "[ . 1 . 2]" 2
170 1 33 ARG H 1 33 ARG QD . . 4.140 3.863 3.549 3.963 . 0 0 "[ . 1 . 2]" 2
171 1 32 GLN QG 1 33 ARG H . . 4.510 4.336 4.142 4.450 . 0 0 "[ . 1 . 2]" 2
172 1 32 GLN HB2 1 33 ARG H . . 3.810 3.095 2.952 3.292 . 0 0 "[ . 1 . 2]" 2
173 1 33 ARG H 1 33 ARG HG2 . . 3.450 2.157 1.890 2.373 . 0 0 "[ . 1 . 2]" 2
174 1 33 ARG H 1 33 ARG HG3 . . 3.450 2.408 1.886 3.189 . 0 0 "[ . 1 . 2]" 2
175 1 33 ARG H 1 34 ILE MG . . 4.980 3.998 3.641 4.298 . 0 0 "[ . 1 . 2]" 2
176 1 15 CYS H 1 22 PHE H . . 5.380 5.197 4.843 5.381 0.001 12 0 "[ . 1 . 2]" 2
177 1 21 ALA H 1 22 PHE H . . 4.680 4.527 4.360 4.615 . 0 0 "[ . 1 . 2]" 2
178 1 22 PHE H 1 22 PHE QD . . 3.170 3.069 2.891 3.170 0.000 2 0 "[ . 1 . 2]" 2
179 1 13 TYR QD 1 22 PHE H . . 5.050 4.985 4.851 5.056 0.006 10 0 "[ . 1 . 2]" 2
180 1 14 ASN HA 1 22 PHE H . . 3.790 3.169 2.925 3.483 . 0 0 "[ . 1 . 2]" 2
181 1 21 ALA HA 1 22 PHE H . . 2.760 2.286 2.201 2.387 . 0 0 "[ . 1 . 2]" 2
182 1 22 PHE H 1 22 PHE HB3 . . 4.040 3.840 3.781 3.918 . 0 0 "[ . 1 . 2]" 2
183 1 13 TYR HB3 1 22 PHE H . . 4.470 3.785 3.534 4.016 . 0 0 "[ . 1 . 2]" 2
184 1 13 TYR HB2 1 22 PHE H . . 3.920 3.184 2.993 3.270 . 0 0 "[ . 1 . 2]" 2
185 1 22 PHE H 1 22 PHE HB2 . . 3.340 2.753 2.652 2.893 . 0 0 "[ . 1 . 2]" 2
186 1 11 LYS HB3 1 22 PHE H . . 3.970 2.396 1.989 3.328 . 0 0 "[ . 1 . 2]" 2
187 1 21 ALA MB 1 22 PHE H . . 3.230 2.725 2.477 2.974 . 0 0 "[ . 1 . 2]" 2
188 1 22 PHE H 1 28 LEU MD2 . . 5.330 4.838 4.608 5.049 . 0 0 "[ . 1 . 2]" 2
189 1 22 PHE H 1 28 LEU MD1 . . 5.500 4.626 4.206 4.977 . 0 0 "[ . 1 . 2]" 2
190 1 32 GLN H 1 34 ILE H . . 4.930 4.655 4.359 4.831 . 0 0 "[ . 1 . 2]" 2
191 1 34 ILE H 1 35 HIS H . . 3.150 2.734 2.468 2.878 . 0 0 "[ . 1 . 2]" 2
192 1 31 HIS HA 1 34 ILE H . . 4.300 3.655 3.451 3.815 . 0 0 "[ . 1 . 2]" 2
193 1 33 ARG QD 1 34 ILE H . . 5.220 4.544 3.710 5.207 . 0 0 "[ . 1 . 2]" 2
194 1 34 ILE H 1 35 HIS HB2 . . 5.500 4.913 4.481 5.160 . 0 0 "[ . 1 . 2]" 2
195 1 33 ARG HG2 1 34 ILE H . . 4.490 3.912 2.983 4.493 0.003 8 0 "[ . 1 . 2]" 2
196 1 33 ARG HG3 1 34 ILE H . . 4.490 3.076 1.896 4.478 . 0 0 "[ . 1 . 2]" 2
197 1 34 ILE H 1 34 ILE HG12 . . 3.820 2.555 2.450 2.644 . 0 0 "[ . 1 . 2]" 2
198 1 34 ILE H 1 34 ILE HG13 . . 3.820 3.401 3.018 3.799 . 0 0 "[ . 1 . 2]" 2
199 1 34 ILE H 1 34 ILE MG . . 3.360 1.953 1.859 2.069 . 0 0 "[ . 1 . 2]" 2
200 1 15 CYS H 1 16 GLU H . . 4.850 4.324 3.987 4.534 . 0 0 "[ . 1 . 2]" 2
201 1 14 ASN H 1 15 CYS H . . 4.400 4.318 4.218 4.391 . 0 0 "[ . 1 . 2]" 2
202 1 15 CYS H 1 20 LYS H . . 4.460 2.928 2.515 4.163 . 0 0 "[ . 1 . 2]" 2
203 1 15 CYS H 1 22 PHE QD . . 4.560 3.640 3.162 4.035 . 0 0 "[ . 1 . 2]" 2
204 1 15 CYS H 1 22 PHE QE . . 4.320 3.645 3.106 4.118 . 0 0 "[ . 1 . 2]" 2
205 1 14 ASN HA 1 15 CYS H . . 2.750 2.300 2.188 2.416 . 0 0 "[ . 1 . 2]" 2
206 1 15 CYS H 1 21 ALA HA . . 3.740 3.599 3.329 3.740 . 0 0 "[ . 1 . 2]" 2
207 1 15 CYS H 1 20 LYS HA . . 5.500 4.448 4.238 4.778 . 0 0 "[ . 1 . 2]" 2
208 1 15 CYS H 1 15 CYS HB3 . . 3.100 2.706 2.635 2.834 . 0 0 "[ . 1 . 2]" 2
209 1 15 CYS H 1 15 CYS HB2 . . 3.160 2.584 2.278 2.869 . 0 0 "[ . 1 . 2]" 2
210 1 14 ASN HB3 1 15 CYS H . . 3.820 2.778 2.405 3.165 . 0 0 "[ . 1 . 2]" 2
211 1 15 CYS H 1 20 LYS HB2 . . 4.930 4.540 3.356 4.930 . 0 0 "[ . 1 . 2]" 2
212 1 15 CYS H 1 20 LYS HB3 . . 4.220 3.706 3.249 4.093 . 0 0 "[ . 1 . 2]" 2
213 1 15 CYS H 1 28 LEU MD1 . . 3.940 3.185 2.831 3.452 . 0 0 "[ . 1 . 2]" 2
214 1 38 GLU H 1 39 LYS H . . 4.410 4.125 3.302 4.424 0.014 16 0 "[ . 1 . 2]" 2
215 1 39 LYS H 1 39 LYS QG . . 4.320 3.201 1.884 4.342 0.022 20 0 "[ . 1 . 2]" 2
216 1 39 LYS H 1 39 LYS QD . . 4.900 3.856 1.893 4.881 . 0 0 "[ . 1 . 2]" 2
217 1 23 ILE H 1 24 HIS H . . 3.260 2.436 2.288 2.639 . 0 0 "[ . 1 . 2]" 2
218 1 24 HIS H 1 24 HIS HD2 . . 3.930 3.250 2.885 3.595 . 0 0 "[ . 1 . 2]" 2
219 1 14 ASN HA 1 21 ALA H . . 5.050 4.475 4.316 4.648 . 0 0 "[ . 1 . 2]" 2
220 1 38 GLU HA 1 39 LYS H . . 3.190 2.320 2.141 2.726 . 0 0 "[ . 1 . 2]" 2
221 1 20 LYS HA 1 21 ALA H . . 2.630 2.315 2.140 2.562 . 0 0 "[ . 1 . 2]" 2
222 1 22 PHE HB3 1 24 HIS H . . 3.460 3.122 2.847 3.256 . 0 0 "[ . 1 . 2]" 2
223 1 21 ALA H 1 21 ALA MB . . 2.820 2.306 2.055 2.533 . 0 0 "[ . 1 . 2]" 2
224 1 23 ILE MD 1 24 HIS H . . 4.980 4.366 2.923 4.747 . 0 0 "[ . 1 . 2]" 2
225 1 22 PHE QD 1 24 HIS H . . 4.820 4.466 4.215 4.608 . 0 0 "[ . 1 . 2]" 2
226 1 24 HIS H 1 24 HIS HB3 . . 3.760 3.714 3.673 3.765 0.005 19 0 "[ . 1 . 2]" 2
227 1 24 HIS H 1 24 HIS HB2 . . 3.390 2.532 2.461 2.627 . 0 0 "[ . 1 . 2]" 2
228 1 24 HIS H 1 27 GLN HB2 . . 3.620 2.826 2.665 2.949 . 0 0 "[ . 1 . 2]" 2
229 1 24 HIS H 1 27 GLN HB3 . . 4.480 4.106 3.854 4.331 . 0 0 "[ . 1 . 2]" 2
230 1 23 ILE HB 1 24 HIS H . . 3.540 2.540 2.339 2.793 . 0 0 "[ . 1 . 2]" 2
231 1 23 ILE MG 1 24 HIS H . . 4.010 3.430 2.993 3.802 . 0 0 "[ . 1 . 2]" 2
232 1 16 GLU H 1 16 GLU HG2 . . 4.900 4.001 2.070 4.661 . 0 0 "[ . 1 . 2]" 2
233 1 30 GLU H 1 32 GLN H . . 4.700 4.496 4.231 4.646 . 0 0 "[ . 1 . 2]" 2
234 1 31 HIS HD2 1 32 GLN H . . 4.100 3.023 2.529 3.619 . 0 0 "[ . 1 . 2]" 2
235 1 15 CYS HA 1 16 GLU H . . 3.020 2.162 2.140 2.243 . 0 0 "[ . 1 . 2]" 2
236 1 29 GLN HA 1 32 GLN H . . 3.840 3.337 3.229 3.416 . 0 0 "[ . 1 . 2]" 2
237 1 15 CYS HB3 1 16 GLU H . . 5.070 4.203 3.970 4.399 . 0 0 "[ . 1 . 2]" 2
238 1 28 LEU HA 1 32 GLN H . . 4.270 4.100 3.992 4.274 0.004 15 0 "[ . 1 . 2]" 2
239 1 31 HIS HB3 1 32 GLN H . . 3.370 2.604 2.429 2.776 . 0 0 "[ . 1 . 2]" 2
240 1 15 CYS HB2 1 16 GLU H . . 4.650 4.469 4.352 4.619 . 0 0 "[ . 1 . 2]" 2
241 1 32 GLN H 1 32 GLN QG . . 3.150 2.368 2.072 2.572 . 0 0 "[ . 1 . 2]" 2
242 1 32 GLN H 1 32 GLN HB2 . . 3.050 2.439 2.312 2.645 . 0 0 "[ . 1 . 2]" 2
243 1 29 GLN HB3 1 32 GLN H . . 5.500 5.413 5.224 5.502 0.002 10 0 "[ . 1 . 2]" 2
244 1 28 LEU HG 1 32 GLN H . . 5.000 3.967 3.608 4.227 . 0 0 "[ . 1 . 2]" 2
245 1 16 GLU H 1 28 LEU MD1 . . 4.550 4.156 3.791 4.550 . 0 0 "[ . 1 . 2]" 2
246 1 28 LEU MD1 1 32 GLN H . . 4.260 3.412 3.159 3.689 . 0 0 "[ . 1 . 2]" 2
247 1 24 HIS HB3 1 26 SER H . . 4.090 3.213 2.840 3.543 . 0 0 "[ . 1 . 2]" 2
248 1 24 HIS HB2 1 26 SER H . . 4.510 4.216 3.833 4.511 0.001 11 0 "[ . 1 . 2]" 2
249 1 16 GLU H 1 18 CYS H . . 4.890 4.622 4.375 4.859 . 0 0 "[ . 1 . 2]" 2
250 1 15 CYS H 1 18 CYS H . . 5.260 5.159 5.001 5.268 0.008 16 0 "[ . 1 . 2]" 2
251 1 17 GLU H 1 18 CYS H . . 3.090 2.377 1.879 2.740 . 0 0 "[ . 1 . 2]" 2
252 1 18 CYS H 1 19 GLY H . . 2.770 2.120 2.027 2.210 . 0 0 "[ . 1 . 2]" 2
253 1 15 CYS HA 1 18 CYS H . . 5.070 4.642 4.462 4.751 . 0 0 "[ . 1 . 2]" 2
254 1 18 CYS H 1 19 GLY HA2 . . 4.890 4.217 4.109 4.334 . 0 0 "[ . 1 . 2]" 2
255 1 15 CYS HB3 1 18 CYS H . . 3.460 2.811 2.543 2.999 . 0 0 "[ . 1 . 2]" 2
256 1 15 CYS HB3 1 20 LYS H . . 3.600 2.115 1.907 3.147 . 0 0 "[ . 1 . 2]" 2
257 1 18 CYS H 1 18 CYS HB3 . . 3.510 3.131 3.008 3.240 . 0 0 "[ . 1 . 2]" 2
258 1 17 GLU HG2 1 18 CYS H . . 5.080 4.668 4.003 5.023 . 0 0 "[ . 1 . 2]" 2
259 1 17 GLU HG3 1 18 CYS H . . 5.080 4.751 4.021 5.082 0.002 1 0 "[ . 1 . 2]" 2
260 1 17 GLU HB2 1 18 CYS H . . 3.550 2.574 2.222 2.947 . 0 0 "[ . 1 . 2]" 2
261 1 20 LYS H 1 20 LYS HB2 . . 3.250 2.490 2.171 2.819 . 0 0 "[ . 1 . 2]" 2
262 1 17 GLU HB3 1 18 CYS H . . 3.630 3.456 3.169 3.615 . 0 0 "[ . 1 . 2]" 2
263 1 20 LYS H 1 20 LYS HB3 . . 3.800 2.864 2.607 3.489 . 0 0 "[ . 1 . 2]" 2
264 1 10 GLU H 1 10 GLU HB2 . . 4.190 2.790 2.254 3.942 . 0 0 "[ . 1 . 2]" 2
265 1 11 LYS H 1 11 LYS QD . . 4.610 2.653 1.891 4.638 0.028 16 0 "[ . 1 . 2]" 2
266 1 14 ASN H 1 14 ASN HB3 . . 4.120 3.983 3.890 4.039 . 0 0 "[ . 1 . 2]" 2
267 1 14 ASN HB2 1 15 CYS H . . 4.040 3.675 3.267 4.012 . 0 0 "[ . 1 . 2]" 2
268 1 30 GLU H 1 30 GLU HB2 . . 3.080 2.502 2.267 2.704 . 0 0 "[ . 1 . 2]" 2
269 1 35 HIS H 1 35 HIS HB2 . . 3.310 2.396 2.273 2.536 . 0 0 "[ . 1 . 2]" 2
270 1 38 GLU H 1 38 GLU HB2 . . 3.790 2.844 2.195 3.809 0.019 14 0 "[ . 1 . 2]" 2
271 1 22 PHE QE 1 28 LEU MD1 . . 3.690 2.343 2.116 2.498 . 0 0 "[ . 1 . 2]" 2
272 1 15 CYS HA 1 28 LEU MD1 . . 3.460 2.410 2.026 2.827 . 0 0 "[ . 1 . 2]" 2
273 1 28 LEU MD1 1 31 HIS HB3 . . 4.160 3.089 2.834 3.218 . 0 0 "[ . 1 . 2]" 2
274 1 13 TYR HB3 1 28 LEU MD1 . . 4.460 3.608 3.165 3.932 . 0 0 "[ . 1 . 2]" 2
275 1 15 CYS HB2 1 28 LEU MD1 . . 3.400 2.396 2.157 2.572 . 0 0 "[ . 1 . 2]" 2
276 1 28 LEU MD1 1 32 GLN QG . . 3.580 2.189 1.895 2.406 . 0 0 "[ . 1 . 2]" 2
277 1 22 PHE HB2 1 28 LEU MD1 . . 4.780 3.462 3.169 3.769 . 0 0 "[ . 1 . 2]" 2
278 1 28 LEU MD1 1 32 GLN HB2 . . 4.500 4.289 3.961 4.488 . 0 0 "[ . 1 . 2]" 2
279 1 28 LEU MD1 1 32 GLN HE21 . . 4.750 2.481 1.921 3.545 . 0 0 "[ . 1 . 2]" 2
280 1 13 TYR QE 1 24 HIS HA . . 4.080 3.189 2.720 3.835 . 0 0 "[ . 1 . 2]" 2
281 1 13 TYR HA 1 13 TYR QE . . 4.940 4.547 4.519 4.570 . 0 0 "[ . 1 . 2]" 2
282 1 12 PRO HG2 1 13 TYR QE . . 4.020 3.261 3.130 3.340 . 0 0 "[ . 1 . 2]" 2
283 1 13 TYR QE 1 28 LEU MD2 . . 4.640 3.722 3.615 3.925 . 0 0 "[ . 1 . 2]" 2
284 1 20 LYS HB3 1 28 LEU MD1 . . 4.150 4.007 3.723 4.154 0.004 10 0 "[ . 1 . 2]" 2
285 1 15 CYS H 1 21 ALA MB . . 5.060 4.807 4.617 4.980 . 0 0 "[ . 1 . 2]" 2
286 1 13 TYR H 1 21 ALA MB . . 4.920 4.390 4.244 4.535 . 0 0 "[ . 1 . 2]" 2
287 1 21 ALA MB 1 22 PHE QD . . 4.710 4.389 4.162 4.650 . 0 0 "[ . 1 . 2]" 2
288 1 20 LYS HA 1 21 ALA MB . . 4.000 3.882 3.762 3.994 . 0 0 "[ . 1 . 2]" 2
289 1 14 ASN HB3 1 21 ALA MB . . 4.370 3.930 3.486 4.326 . 0 0 "[ . 1 . 2]" 2
290 1 11 LYS HB3 1 21 ALA MB . . 3.560 2.665 2.124 3.352 . 0 0 "[ . 1 . 2]" 2
291 1 11 LYS QD 1 21 ALA MB . . 3.820 2.648 1.704 3.755 . 0 0 "[ . 1 . 2]" 2
292 1 18 CYS H 1 19 GLY HA3 . . 4.890 4.703 4.608 4.793 . 0 0 "[ . 1 . 2]" 2
293 1 34 ILE HA 1 36 THR MG . . 5.500 5.315 4.585 5.500 . 0 0 "[ . 1 . 2]" 2
294 1 35 HIS HB3 1 36 THR MG . . 4.910 4.370 3.561 4.835 . 0 0 "[ . 1 . 2]" 2
295 1 35 HIS HB2 1 36 THR MG . . 4.560 3.479 2.977 4.103 . 0 0 "[ . 1 . 2]" 2
296 1 42 GLY HA2 1 43 PRO QD . . 3.570 2.316 1.938 3.471 . 0 0 "[ . 1 . 2]" 2
297 1 18 CYS HA 1 35 HIS HE1 . . 5.020 3.784 3.356 4.491 . 0 0 "[ . 1 . 2]" 2
298 1 18 CYS HB2 1 35 HIS HE1 . . 4.270 3.943 3.733 4.270 . 15 0 "[ . 1 . 2]" 2
299 1 22 PHE HZ 1 31 HIS HE1 . . 4.970 4.347 4.109 4.600 . 0 0 "[ . 1 . 2]" 2
300 1 17 GLU HB2 1 35 HIS HE1 . . 4.300 3.568 2.749 4.209 . 0 0 "[ . 1 . 2]" 2
301 1 22 PHE HB2 1 24 HIS H . . 4.550 4.432 4.113 4.553 0.003 20 0 "[ . 1 . 2]" 2
302 1 22 PHE HB2 1 28 LEU H . . 4.950 3.642 3.479 3.912 . 0 0 "[ . 1 . 2]" 2
303 1 30 GLU HA 1 33 ARG QD . . 3.660 2.836 2.099 3.605 . 0 0 "[ . 1 . 2]" 2
304 1 13 TYR HB3 1 22 PHE HB2 . . 4.200 2.501 2.286 2.714 . 0 0 "[ . 1 . 2]" 2
305 1 13 TYR HB2 1 22 PHE HB3 . . 4.170 3.391 3.228 3.630 . 0 0 "[ . 1 . 2]" 2
306 1 13 TYR HB2 1 22 PHE HB2 . . 3.760 2.357 2.194 2.555 . 0 0 "[ . 1 . 2]" 2
307 1 22 PHE HB2 1 28 LEU HB3 . . 4.180 3.549 3.334 3.911 . 0 0 "[ . 1 . 2]" 2
308 1 22 PHE HB3 1 27 GLN HB3 . . 3.850 3.322 2.945 3.518 . 0 0 "[ . 1 . 2]" 2
309 1 30 GLU HB2 1 33 ARG QD . . 5.100 4.674 4.111 5.109 0.009 3 0 "[ . 1 . 2]" 2
310 1 33 ARG HB2 1 33 ARG QD . . 3.730 2.717 2.200 3.515 . 0 0 "[ . 1 . 2]" 2
311 1 22 PHE HB2 1 28 LEU HB2 . . 3.990 2.129 2.000 2.358 . 0 0 "[ . 1 . 2]" 2
312 1 22 PHE HB3 1 28 LEU MD2 . . 5.340 4.691 4.500 4.957 . 0 0 "[ . 1 . 2]" 2
313 1 22 PHE HB3 1 28 LEU MD1 . . 5.500 4.440 4.303 4.622 . 0 0 "[ . 1 . 2]" 2
314 1 22 PHE HB2 1 28 LEU MD2 . . 4.880 3.492 3.256 3.730 . 0 0 "[ . 1 . 2]" 2
315 1 23 ILE MG 1 24 HIS HE1 . . 4.920 4.218 3.576 4.633 . 0 0 "[ . 1 . 2]" 2
316 1 11 LYS QE 1 11 LYS HG2 . . 3.870 2.504 2.089 3.225 . 0 0 "[ . 1 . 2]" 2
317 1 11 LYS QE 1 11 LYS HG3 . . 3.870 2.706 2.207 3.404 . 0 0 "[ . 1 . 2]" 2
318 1 11 LYS QE 1 21 ALA MB . . 4.200 3.129 1.901 4.188 . 0 0 "[ . 1 . 2]" 2
319 1 14 ASN HB3 1 21 ALA HA . . 4.830 3.316 2.930 3.716 . 0 0 "[ . 1 . 2]" 2
320 1 14 ASN HB2 1 21 ALA MB . . 5.250 4.949 4.738 5.238 . 0 0 "[ . 1 . 2]" 2
321 1 23 ILE MG 1 24 HIS HD2 . . 4.300 2.455 2.168 3.151 . 0 0 "[ . 1 . 2]" 2
322 1 12 PRO QD 1 23 ILE MG . . 4.570 3.177 2.964 3.378 . 0 0 "[ . 1 . 2]" 2
323 1 23 ILE HG12 1 23 ILE MG . . 3.720 2.417 2.052 3.198 . 0 0 "[ . 1 . 2]" 2
324 1 23 ILE HG13 1 23 ILE MG . . 3.720 2.994 2.308 3.198 . 0 0 "[ . 1 . 2]" 2
325 1 23 ILE MD 1 23 ILE MG . . 3.170 2.162 1.896 3.153 . 0 0 "[ . 1 . 2]" 2
326 1 31 HIS HE1 1 34 ILE MG . . 4.320 4.080 3.929 4.327 0.007 15 0 "[ . 1 . 2]" 2
327 1 22 PHE QD 1 28 LEU HB3 . . 4.620 4.200 4.053 4.486 . 0 0 "[ . 1 . 2]" 2
328 1 22 PHE HB3 1 28 LEU HB2 . . 4.080 3.012 2.791 3.331 . 0 0 "[ . 1 . 2]" 2
329 1 13 TYR HB3 1 28 LEU HB3 . . 4.150 3.337 3.148 3.462 . 0 0 "[ . 1 . 2]" 2
330 1 28 LEU HB3 1 32 GLN QG . . 5.300 4.715 4.456 5.050 . 0 0 "[ . 1 . 2]" 2
331 1 28 LEU HB3 1 28 LEU MD2 . . 3.290 2.263 2.120 2.362 . 0 0 "[ . 1 . 2]" 2
332 1 28 LEU HB2 1 28 LEU MD2 . . 3.600 2.408 2.298 2.504 . 0 0 "[ . 1 . 2]" 2
333 1 12 PRO HA 1 13 TYR H . . 3.330 3.295 3.278 3.335 0.005 16 0 "[ . 1 . 2]" 2
334 1 12 PRO HA 1 13 TYR QD . . 4.940 4.799 4.700 4.943 0.003 17 0 "[ . 1 . 2]" 2
335 1 12 PRO HA 1 13 TYR HB2 . . 5.500 5.519 5.506 5.561 0.061 16 0 "[ . 1 . 2]" 2
336 1 12 PRO HG2 1 23 ILE HA . . 3.980 3.425 2.915 3.866 . 0 0 "[ . 1 . 2]" 2
337 1 13 TYR H 1 23 ILE HA . . 4.810 4.178 3.973 4.363 . 0 0 "[ . 1 . 2]" 2
338 1 13 TYR QD 1 23 ILE HA . . 4.170 4.026 3.612 4.175 0.005 19 0 "[ . 1 . 2]" 2
339 1 12 PRO QD 1 23 ILE HA . . 3.300 2.084 1.986 2.368 . 0 0 "[ . 1 . 2]" 2
340 1 23 ILE HA 1 23 ILE HG12 . . 3.950 2.770 2.566 3.619 . 0 0 "[ . 1 . 2]" 2
341 1 23 ILE HA 1 23 ILE HG13 . . 3.950 3.034 2.573 3.777 . 0 0 "[ . 1 . 2]" 2
342 1 23 ILE HA 1 23 ILE MG . . 3.350 2.366 2.233 2.459 . 0 0 "[ . 1 . 2]" 2
343 1 34 ILE HA 1 34 ILE HB . . 3.010 2.377 2.324 2.416 . 0 0 "[ . 1 . 2]" 2
344 1 34 ILE HA 1 34 ILE HG13 . . 4.140 3.576 3.542 3.608 . 0 0 "[ . 1 . 2]" 2
345 1 34 ILE HA 1 34 ILE MG . . 3.190 2.446 2.368 2.536 . 0 0 "[ . 1 . 2]" 2
346 1 13 TYR HB3 1 22 PHE HB3 . . 4.810 3.978 3.713 4.244 . 0 0 "[ . 1 . 2]" 2
347 1 13 TYR HB2 1 28 LEU HB3 . . 4.450 4.365 4.152 4.451 0.001 18 0 "[ . 1 . 2]" 2
348 1 36 THR HA 1 36 THR MG . . 3.190 2.613 2.224 3.198 0.008 13 0 "[ . 1 . 2]" 2
349 1 13 TYR HB3 1 28 LEU HB2 . . 3.850 2.721 2.589 2.859 . 0 0 "[ . 1 . 2]" 2
350 1 13 TYR HB2 1 28 LEU HB2 . . 4.060 3.644 3.450 3.870 . 0 0 "[ . 1 . 2]" 2
351 1 13 TYR HB2 1 28 LEU MD2 . . 3.710 3.628 3.408 3.710 0.000 20 0 "[ . 1 . 2]" 2
352 1 13 TYR HB3 1 28 LEU HG . . 4.840 4.653 4.429 4.783 . 0 0 "[ . 1 . 2]" 2
353 1 31 HIS HE1 1 34 ILE MD . . 3.410 2.098 1.952 2.271 . 0 0 "[ . 1 . 2]" 2
354 1 34 ILE H 1 34 ILE MD . . 4.350 3.911 3.713 4.047 . 0 0 "[ . 1 . 2]" 2
355 1 31 HIS HA 1 34 ILE MD . . 4.770 4.396 3.618 4.775 0.005 8 0 "[ . 1 . 2]" 2
356 1 34 ILE HA 1 34 ILE MD . . 4.180 4.117 4.057 4.165 . 0 0 "[ . 1 . 2]" 2
357 1 34 ILE HB 1 34 ILE MD . . 3.240 2.279 2.096 2.448 . 0 0 "[ . 1 . 2]" 2
358 1 13 TYR QD 1 24 HIS H . . 4.790 4.377 3.922 4.683 . 0 0 "[ . 1 . 2]" 2
359 1 13 TYR QD 1 24 HIS HA . . 4.710 3.279 2.744 3.706 . 0 0 "[ . 1 . 2]" 2
360 1 13 TYR HA 1 13 TYR QD . . 3.620 2.888 2.844 2.926 . 0 0 "[ . 1 . 2]" 2
361 1 12 PRO QD 1 13 TYR QD . . 3.790 3.546 3.420 3.633 . 0 0 "[ . 1 . 2]" 2
362 1 13 TYR QD 1 22 PHE HB2 . . 4.690 4.128 4.020 4.296 . 0 0 "[ . 1 . 2]" 2
363 1 13 TYR QD 1 28 LEU HB3 . . 4.780 3.698 3.448 3.926 . 0 0 "[ . 1 . 2]" 2
364 1 12 PRO HG2 1 13 TYR QD . . 3.890 2.040 1.993 2.134 . 0 0 "[ . 1 . 2]" 2
365 1 13 TYR QD 1 28 LEU HB2 . . 4.570 4.083 3.926 4.290 . 0 0 "[ . 1 . 2]" 2
366 1 8 THR HA 1 8 THR MG . . 3.690 2.552 2.234 3.206 . 0 0 "[ . 1 . 2]" 2
367 1 13 TYR QD 1 28 LEU MD2 . . 3.550 2.082 1.957 2.301 . 0 0 "[ . 1 . 2]" 2
368 1 34 ILE H 1 34 ILE HB . . 3.640 3.598 3.568 3.612 . 0 0 "[ . 1 . 2]" 2
369 1 26 SER HA 1 29 GLN H . . 4.280 3.809 3.652 4.010 . 0 0 "[ . 1 . 2]" 2
370 1 26 SER HA 1 30 GLU H . . 4.880 3.892 3.632 4.242 . 0 0 "[ . 1 . 2]" 2
371 1 26 SER HA 1 29 GLN HB3 . . 4.480 4.307 4.121 4.480 0.000 8 0 "[ . 1 . 2]" 2
372 1 23 ILE HA 1 23 ILE MD . . 4.010 3.508 2.002 3.934 . 0 0 "[ . 1 . 2]" 2
373 1 23 ILE HB 1 23 ILE MD . . 3.410 2.478 2.135 3.226 . 0 0 "[ . 1 . 2]" 2
374 1 21 ALA HA 1 22 PHE QD . . 3.970 3.209 2.923 3.545 . 0 0 "[ . 1 . 2]" 2
375 1 13 TYR HB3 1 22 PHE QD . . 4.730 3.718 3.493 3.858 . 0 0 "[ . 1 . 2]" 2
376 1 13 TYR HB2 1 22 PHE QD . . 4.430 4.205 4.012 4.318 . 0 0 "[ . 1 . 2]" 2
377 1 15 CYS HB2 1 22 PHE QD . . 4.660 3.799 3.620 3.992 . 0 0 "[ . 1 . 2]" 2
378 1 22 PHE QD 1 27 GLN HB3 . . 3.450 2.040 1.998 2.183 . 0 0 "[ . 1 . 2]" 2
379 1 22 PHE QD 1 28 LEU HG . . 4.890 4.657 4.385 4.868 . 0 0 "[ . 1 . 2]" 2
380 1 22 PHE QD 1 28 LEU HB2 . . 3.710 2.713 2.444 2.983 . 0 0 "[ . 1 . 2]" 2
381 1 22 PHE QD 1 28 LEU MD1 . . 3.370 2.189 1.922 2.566 . 0 0 "[ . 1 . 2]" 2
382 1 30 GLU H 1 30 GLU HG2 . . 4.670 4.478 4.271 4.622 . 0 0 "[ . 1 . 2]" 2
383 1 30 GLU H 1 30 GLU HG3 . . 4.670 4.456 4.253 4.620 . 0 0 "[ . 1 . 2]" 2
384 1 30 GLU HA 1 30 GLU HG2 . . 4.060 3.163 2.327 3.869 . 0 0 "[ . 1 . 2]" 2
385 1 32 GLN HA 1 34 ILE H . . 4.280 4.112 3.717 4.281 0.001 19 0 "[ . 1 . 2]" 2
386 1 31 HIS HA 1 33 ARG H . . 4.660 3.624 3.442 3.745 . 0 0 "[ . 1 . 2]" 2
387 1 31 HIS HD2 1 32 GLN HA . . 3.740 3.082 2.558 3.621 . 0 0 "[ . 1 . 2]" 2
388 1 32 GLN HA 1 35 HIS HD2 . . 3.310 2.056 1.997 2.216 . 0 0 "[ . 1 . 2]" 2
389 1 32 GLN HA 1 35 HIS HB2 . . 4.430 3.407 2.737 3.773 . 0 0 "[ . 1 . 2]" 2
390 1 32 GLN HA 1 32 GLN QG . . 3.250 2.296 2.167 2.597 . 0 0 "[ . 1 . 2]" 2
391 1 28 LEU MD1 1 32 GLN HA . . 4.870 4.200 3.928 4.393 . 0 0 "[ . 1 . 2]" 2
392 1 29 GLN HA 1 33 ARG H . . 5.110 4.588 4.367 5.105 . 0 0 "[ . 1 . 2]" 2
393 1 31 HIS HA 1 32 GLN HA . . 5.500 4.895 4.834 4.940 . 0 0 "[ . 1 . 2]" 2
394 1 32 GLN HA 1 33 ARG HA . . 5.500 4.862 4.785 4.907 . 0 0 "[ . 1 . 2]" 2
395 1 29 GLN HA 1 32 GLN HA . . 5.440 5.290 5.218 5.384 . 0 0 "[ . 1 . 2]" 2
396 1 28 LEU HA 1 32 GLN QG . . 5.170 4.230 3.985 4.482 . 0 0 "[ . 1 . 2]" 2
397 1 32 GLN QG 1 35 HIS HB2 . . 5.500 4.594 3.963 5.165 . 0 0 "[ . 1 . 2]" 2
398 1 31 HIS HA 1 31 HIS HB2 . . 3.020 2.318 2.300 2.360 . 0 0 "[ . 1 . 2]" 2
399 1 29 GLN HA 1 32 GLN HB2 . . 4.000 2.669 2.533 2.760 . 0 0 "[ . 1 . 2]" 2
400 1 30 GLU HA 1 33 ARG HG3 . . 4.460 3.420 2.511 4.471 0.011 20 0 "[ . 1 . 2]" 2
401 1 31 HIS HA 1 34 ILE MG . . 4.210 2.930 2.368 3.580 . 0 0 "[ . 1 . 2]" 2
402 1 22 PHE QE 1 31 HIS HD2 . . 3.740 3.050 2.581 3.432 . 0 0 "[ . 1 . 2]" 2
403 1 29 GLN HA 1 32 GLN QG . . 3.870 3.176 2.623 3.542 . 0 0 "[ . 1 . 2]" 2
404 1 20 LYS HB2 1 22 PHE QE . . 4.330 3.639 2.533 3.904 . 0 0 "[ . 1 . 2]" 2
405 1 20 LYS HB3 1 22 PHE QE . . 4.030 2.168 1.997 2.480 . 0 0 "[ . 1 . 2]" 2
406 1 16 GLU HA 1 19 GLY H . . 4.720 4.584 4.264 4.719 . 0 0 "[ . 1 . 2]" 2
407 1 33 ARG HA 1 33 ARG QD . . 4.540 4.124 2.496 4.567 0.027 17 0 "[ . 1 . 2]" 2
408 1 29 GLN HA 1 29 GLN QG . . 3.430 2.961 2.769 3.223 . 0 0 "[ . 1 . 2]" 2
409 1 16 GLU HA 1 16 GLU HG3 . . 4.010 2.895 2.276 3.759 . 0 0 "[ . 1 . 2]" 2
410 1 30 GLU HA 1 30 GLU HG3 . . 4.060 2.843 2.329 3.750 . 0 0 "[ . 1 . 2]" 2
411 1 17 GLU HA 1 17 GLU HG3 . . 4.060 3.290 2.319 3.835 . 0 0 "[ . 1 . 2]" 2
412 1 33 ARG HA 1 33 ARG HG3 . . 3.890 3.664 3.537 3.860 . 0 0 "[ . 1 . 2]" 2
413 1 28 LEU HG 1 29 GLN HA . . 4.110 3.222 3.089 3.349 . 0 0 "[ . 1 . 2]" 2
414 1 33 ARG HA 1 36 THR MG . . 4.270 2.179 1.941 3.043 . 0 0 "[ . 1 . 2]" 2
415 1 28 LEU MD2 1 29 GLN HA . . 4.960 4.425 4.234 4.579 . 0 0 "[ . 1 . 2]" 2
416 1 28 LEU MD1 1 29 GLN HA . . 5.270 4.306 4.034 4.673 . 0 0 "[ . 1 . 2]" 2
417 1 24 HIS H 1 27 GLN HG2 . . 4.940 4.631 4.360 4.848 . 0 0 "[ . 1 . 2]" 2
418 1 24 HIS H 1 27 GLN HG3 . . 4.980 3.230 2.891 3.544 . 0 0 "[ . 1 . 2]" 2
419 1 22 PHE QD 1 27 GLN HG2 . . 4.730 4.543 4.342 4.730 . 0 0 "[ . 1 . 2]" 2
420 1 27 GLN H 1 27 GLN HG2 . . 3.930 3.250 2.976 3.704 . 0 0 "[ . 1 . 2]" 2
421 1 22 PHE HB3 1 27 GLN HG2 . . 5.500 5.364 5.209 5.501 0.001 16 0 "[ . 1 . 2]" 2
422 1 24 HIS HB2 1 27 GLN HG2 . . 4.130 3.744 3.598 3.914 . 0 0 "[ . 1 . 2]" 2
423 1 17 GLU HA 1 17 GLU HG2 . . 4.060 2.905 2.232 3.722 . 0 0 "[ . 1 . 2]" 2
424 1 24 HIS HB3 1 27 GLN HG2 . . 5.240 5.132 4.968 5.230 . 0 0 "[ . 1 . 2]" 2
425 1 20 LYS HA 1 20 LYS HG2 . . 3.870 2.834 2.201 3.256 . 0 0 "[ . 1 . 2]" 2
426 1 22 PHE QD 1 28 LEU HA . . 3.890 3.032 2.812 3.217 . 0 0 "[ . 1 . 2]" 2
427 1 22 PHE QE 1 28 LEU HA . . 4.300 3.100 2.859 3.302 . 0 0 "[ . 1 . 2]" 2
428 1 20 LYS HA 1 21 ALA HA . . 4.920 4.406 4.362 4.491 . 0 0 "[ . 1 . 2]" 2
429 1 28 LEU HA 1 31 HIS HA . . 5.500 5.469 5.318 5.502 0.002 20 0 "[ . 1 . 2]" 2
430 1 28 LEU HA 1 29 GLN HA . . 4.920 4.830 4.803 4.862 . 0 0 "[ . 1 . 2]" 2
431 1 22 PHE HB3 1 28 LEU HA . . 4.740 3.823 3.658 3.991 . 0 0 "[ . 1 . 2]" 2
432 1 28 LEU HA 1 31 HIS HB3 . . 3.350 2.642 2.549 2.755 . 0 0 "[ . 1 . 2]" 2
433 1 22 PHE HB2 1 28 LEU HA . . 4.750 3.769 3.588 3.987 . 0 0 "[ . 1 . 2]" 2
434 1 24 HIS HB2 1 27 GLN HB2 . . 4.290 3.327 3.016 3.690 . 0 0 "[ . 1 . 2]" 2
435 1 24 HIS HB3 1 27 GLN HG3 . . 4.070 3.494 3.258 3.661 . 0 0 "[ . 1 . 2]" 2
436 1 24 HIS HB2 1 27 GLN HG3 . . 3.780 2.047 1.999 2.198 . 0 0 "[ . 1 . 2]" 2
437 1 28 LEU HA 1 28 LEU HG . . 3.920 3.294 3.141 3.386 . 0 0 "[ . 1 . 2]" 2
438 1 28 LEU HA 1 28 LEU MD1 . . 3.130 2.227 2.081 2.461 . 0 0 "[ . 1 . 2]" 2
439 1 20 LYS HB2 1 31 HIS HE1 . . 4.890 4.249 3.741 4.823 . 0 0 "[ . 1 . 2]" 2
440 1 20 LYS HB3 1 31 HIS HE1 . . 5.140 4.766 4.313 5.136 . 0 0 "[ . 1 . 2]" 2
441 1 20 LYS HB3 1 21 ALA H . . 4.160 3.489 2.183 4.121 . 0 0 "[ . 1 . 2]" 2
442 1 27 GLN HA 1 31 HIS H . . 5.140 4.984 4.703 5.140 0.000 1 0 "[ . 1 . 2]" 2
443 1 27 GLN HA 1 30 GLU H . . 3.980 3.771 3.600 3.933 . 0 0 "[ . 1 . 2]" 2
444 1 20 LYS HB2 1 22 PHE HZ . . 4.700 4.462 3.990 4.701 0.001 12 0 "[ . 1 . 2]" 2
445 1 15 CYS HB2 1 20 LYS HB3 . . 4.870 3.073 2.652 3.910 . 0 0 "[ . 1 . 2]" 2
446 1 15 CYS HB2 1 20 LYS HB2 . . 4.840 3.906 2.610 4.354 . 0 0 "[ . 1 . 2]" 2
447 1 27 GLN HA 1 27 GLN HG2 . . 3.200 2.402 2.257 2.601 . 0 0 "[ . 1 . 2]" 2
448 1 27 GLN HA 1 27 GLN HG3 . . 3.610 3.255 3.004 3.392 . 0 0 "[ . 1 . 2]" 2
449 1 27 GLN HA 1 30 GLU HB3 . . 3.620 3.057 2.884 3.302 . 0 0 "[ . 1 . 2]" 2
450 1 20 LYS HB2 1 21 ALA H . . 4.530 4.109 3.655 4.468 . 0 0 "[ . 1 . 2]" 2
451 1 29 GLN QG 1 30 GLU H . . 4.770 4.098 3.797 4.461 . 0 0 "[ . 1 . 2]" 2
452 1 26 SER HA 1 29 GLN QG . . 3.840 3.361 2.683 3.676 . 0 0 "[ . 1 . 2]" 2
453 1 11 LYS HB2 1 22 PHE H . . 5.020 3.457 2.861 3.964 . 0 0 "[ . 1 . 2]" 2
454 1 11 LYS HB2 1 12 PRO QD . . 4.540 4.147 3.496 4.386 . 0 0 "[ . 1 . 2]" 2
455 1 22 PHE HZ 1 31 HIS HB3 . . 4.390 2.679 2.430 2.837 . 0 0 "[ . 1 . 2]" 2
456 1 22 PHE HZ 1 31 HIS HB2 . . 3.870 2.509 2.143 2.886 . 0 0 "[ . 1 . 2]" 2
457 1 25 ASP HA 1 29 GLN QG . . 4.720 3.800 3.398 4.657 . 0 0 "[ . 1 . 2]" 2
458 1 20 LYS HD3 1 22 PHE HZ . . 4.580 2.742 2.016 4.140 . 0 0 "[ . 1 . 2]" 2
459 1 11 LYS HB2 1 21 ALA MB . . 3.490 2.085 1.913 2.400 . 0 0 "[ . 1 . 2]" 2
460 1 13 TYR QD 1 25 ASP HA . . 3.730 3.383 3.222 3.564 . 0 0 "[ . 1 . 2]" 2
461 1 25 ASP HA 1 28 LEU H . . 4.080 3.374 3.188 3.553 . 0 0 "[ . 1 . 2]" 2
462 1 22 PHE HZ 1 31 HIS HD2 . . 4.700 3.367 2.718 3.848 . 0 0 "[ . 1 . 2]" 2
463 1 13 TYR QE 1 25 ASP HA . . 4.520 3.417 3.160 3.670 . 0 0 "[ . 1 . 2]" 2
464 1 13 TYR HB3 1 25 ASP HA . . 4.340 4.030 3.803 4.225 . 0 0 "[ . 1 . 2]" 2
465 1 13 TYR HB2 1 25 ASP HA . . 4.490 4.368 4.118 4.491 0.001 6 0 "[ . 1 . 2]" 2
466 1 25 ASP HA 1 28 LEU HB3 . . 3.380 2.814 2.605 3.000 . 0 0 "[ . 1 . 2]" 2
467 1 10 GLU HA 1 11 LYS HB2 . . 5.230 4.791 4.270 5.303 0.073 19 0 "[ . 1 . 2]" 2
468 1 25 ASP HA 1 28 LEU HG . . 5.270 4.998 4.714 5.246 . 0 0 "[ . 1 . 2]" 2
469 1 25 ASP HA 1 28 LEU HB2 . . 4.300 4.061 3.746 4.300 . 0 0 "[ . 1 . 2]" 2
470 1 20 LYS HB3 1 22 PHE HZ . . 4.110 3.396 2.759 3.874 . 0 0 "[ . 1 . 2]" 2
471 1 25 ASP HA 1 28 LEU MD2 . . 4.010 3.555 3.171 3.805 . 0 0 "[ . 1 . 2]" 2
472 1 18 CYS H 1 18 CYS HB2 . . 3.770 3.716 3.667 3.771 0.001 12 0 "[ . 1 . 2]" 2
473 1 18 CYS HB3 1 35 HIS HE1 . . 3.420 2.218 2.007 2.564 . 0 0 "[ . 1 . 2]" 2
474 1 31 HIS HB3 1 31 HIS HD2 . . 3.780 2.769 2.709 2.850 . 0 0 "[ . 1 . 2]" 2
475 1 31 HIS HD2 1 32 GLN QG . . 3.630 2.859 2.643 3.194 . 0 0 "[ . 1 . 2]" 2
476 1 28 LEU MD1 1 31 HIS HD2 . . 3.470 2.545 2.353 2.740 . 0 0 "[ . 1 . 2]" 2
477 1 33 ARG H 1 33 ARG HB2 . . 3.690 3.152 2.659 3.580 . 0 0 "[ . 1 . 2]" 2
478 1 33 ARG H 1 33 ARG HB3 . . 3.690 3.207 2.731 3.583 . 0 0 "[ . 1 . 2]" 2
479 1 33 ARG HB3 1 33 ARG QD . . 3.730 2.525 2.047 2.897 . 0 0 "[ . 1 . 2]" 2
480 1 15 CYS HB2 1 20 LYS H . . 4.040 3.253 2.984 3.950 . 0 0 "[ . 1 . 2]" 2
481 1 30 GLU HB2 1 31 HIS H . . 4.310 4.191 3.987 4.310 0.000 20 0 "[ . 1 . 2]" 2
482 1 15 CYS HB3 1 31 HIS HD2 . . 4.150 4.015 3.793 4.151 0.001 6 0 "[ . 1 . 2]" 2
483 1 15 CYS HB2 1 31 HIS HD2 . . 3.360 2.823 2.430 3.000 . 0 0 "[ . 1 . 2]" 2
484 1 15 CYS HB3 1 22 PHE QE . . 4.130 3.743 3.325 4.009 . 0 0 "[ . 1 . 2]" 2
485 1 15 CYS HB2 1 22 PHE QE . . 3.670 2.386 2.017 2.707 . 0 0 "[ . 1 . 2]" 2
486 1 14 ASN HA 1 15 CYS HB3 . . 5.100 4.909 4.757 5.017 . 0 0 "[ . 1 . 2]" 2
487 1 14 ASN HA 1 15 CYS HB2 . . 4.300 4.268 4.173 4.303 0.003 9 0 "[ . 1 . 2]" 2
488 1 27 GLN HA 1 30 GLU HB2 . . 4.120 3.810 3.352 4.120 0.000 15 0 "[ . 1 . 2]" 2
489 1 15 CYS HB3 1 20 LYS HB2 . . 4.260 3.540 2.470 4.033 . 0 0 "[ . 1 . 2]" 2
490 1 15 CYS HB3 1 20 LYS HB3 . . 4.570 3.415 2.949 4.279 . 0 0 "[ . 1 . 2]" 2
491 1 15 CYS HB3 1 28 LEU MD1 . . 3.900 3.722 3.500 3.901 0.001 16 0 "[ . 1 . 2]" 2
492 1 20 LYS HD2 1 22 PHE HZ . . 4.580 3.323 1.999 4.291 . 0 0 "[ . 1 . 2]" 2
493 1 22 PHE QD 1 27 GLN HB2 . . 4.010 2.761 2.297 3.200 . 0 0 "[ . 1 . 2]" 2
494 1 27 GLN HB3 1 27 GLN HE22 . . 4.710 4.027 3.462 4.710 0.000 10 0 "[ . 1 . 2]" 2
495 1 22 PHE QE 1 27 GLN HB3 . . 4.860 3.514 3.358 3.674 . 0 0 "[ . 1 . 2]" 2
496 1 22 PHE HB3 1 27 GLN HB2 . . 3.790 2.565 2.421 2.872 . 0 0 "[ . 1 . 2]" 2
497 1 24 HIS HB3 1 27 GLN HB2 . . 4.890 4.532 4.242 4.854 . 0 0 "[ . 1 . 2]" 2
498 1 24 HIS HB2 1 27 GLN HB3 . . 4.870 4.597 4.380 4.826 . 0 0 "[ . 1 . 2]" 2
499 1 31 HIS HB2 1 32 GLN H . . 4.050 3.949 3.847 4.070 0.020 15 0 "[ . 1 . 2]" 2
500 1 14 ASN HA 1 22 PHE QD . . 4.490 2.831 2.351 3.205 . 0 0 "[ . 1 . 2]" 2
501 1 22 PHE QD 1 31 HIS HB3 . . 5.110 4.485 4.402 4.609 . 0 0 "[ . 1 . 2]" 2
502 1 31 HIS HB3 1 33 ARG H . . 5.500 4.783 4.692 4.899 . 0 0 "[ . 1 . 2]" 2
503 1 22 PHE QD 1 31 HIS HB2 . . 4.960 4.845 4.676 4.959 . 0 0 "[ . 1 . 2]" 2
504 1 22 PHE QE 1 31 HIS HB3 . . 4.370 3.167 2.937 3.343 . 0 0 "[ . 1 . 2]" 2
505 1 22 PHE QE 1 31 HIS HB2 . . 4.120 2.887 2.612 3.151 . 0 0 "[ . 1 . 2]" 2
506 1 35 HIS HB3 1 35 HIS HD2 . . 3.960 3.811 3.582 3.940 . 0 0 "[ . 1 . 2]" 2
507 1 14 ASN HA 1 21 ALA HA . . 3.240 2.064 1.988 2.226 . 0 0 "[ . 1 . 2]" 2
508 1 13 TYR HA 1 14 ASN HA . . 5.090 4.490 4.461 4.525 . 0 0 "[ . 1 . 2]" 2
509 1 14 ASN HA 1 15 CYS HA . . 5.420 4.357 4.338 4.391 . 0 0 "[ . 1 . 2]" 2
510 1 32 GLN HA 1 35 HIS HB3 . . 5.280 4.968 4.337 5.233 . 0 0 "[ . 1 . 2]" 2
511 1 28 LEU HA 1 31 HIS HB2 . . 3.980 3.920 3.685 3.984 0.004 20 0 "[ . 1 . 2]" 2
512 1 14 ASN HA 1 21 ALA MB . . 3.780 3.659 3.545 3.781 0.001 18 0 "[ . 1 . 2]" 2
513 1 14 ASN HA 1 28 LEU MD2 . . 5.000 3.843 3.471 4.149 . 0 0 "[ . 1 . 2]" 2
514 1 32 GLN H 1 32 GLN HB3 . . 3.800 3.590 3.557 3.613 . 0 0 "[ . 1 . 2]" 2
515 1 32 GLN HB3 1 33 ARG H . . 4.440 3.835 3.647 4.014 . 0 0 "[ . 1 . 2]" 2
516 1 29 GLN HA 1 32 GLN HB3 . . 4.350 4.300 4.198 4.354 0.004 20 0 "[ . 1 . 2]" 2
517 1 28 LEU MD1 1 32 GLN HB3 . . 4.960 4.765 4.363 4.951 . 0 0 "[ . 1 . 2]" 2
518 1 29 GLN H 1 29 GLN HB3 . . 3.740 3.585 3.568 3.598 . 0 0 "[ . 1 . 2]" 2
519 1 29 GLN HB3 1 30 GLU H . . 4.030 3.518 3.383 3.796 . 0 0 "[ . 1 . 2]" 2
520 1 26 SER HA 1 29 GLN HB2 . . 3.510 2.727 2.574 2.898 . 0 0 "[ . 1 . 2]" 2
521 1 28 LEU HG 1 32 GLN HB2 . . 4.870 4.199 3.792 4.578 . 0 0 "[ . 1 . 2]" 2
522 1 33 ARG HA 1 33 ARG HG2 . . 3.890 3.141 2.603 3.801 . 0 0 "[ . 1 . 2]" 2
523 1 30 GLU HA 1 33 ARG HG2 . . 4.460 3.157 2.607 3.626 . 0 0 "[ . 1 . 2]" 2
524 1 13 TYR QD 1 28 LEU HG . . 5.110 4.683 4.408 4.946 . 0 0 "[ . 1 . 2]" 2
525 1 28 LEU HG 1 32 GLN QG . . 3.960 2.467 2.108 2.872 . 0 0 "[ . 1 . 2]" 2
526 1 12 PRO HG3 1 13 TYR QD . . 4.530 3.748 3.668 3.857 . 0 0 "[ . 1 . 2]" 2
527 1 39 LYS HA 1 40 PRO HD2 . . 3.300 2.259 2.089 2.411 . 0 0 "[ . 1 . 2]" 2
528 1 39 LYS HA 1 40 PRO HD3 . . 3.300 2.268 2.253 2.304 . 0 0 "[ . 1 . 2]" 2
529 1 34 ILE HA 1 34 ILE HG12 . . 4.140 3.857 3.749 3.943 . 0 0 "[ . 1 . 2]" 2
530 1 40 PRO HD2 1 43 PRO QB . . 5.500 3.772 2.393 5.300 . 0 0 "[ . 1 . 2]" 2
531 1 40 PRO HD3 1 43 PRO QG . . 4.150 4.022 3.622 4.158 0.008 5 0 "[ . 1 . 2]" 2
532 1 40 PRO HD2 1 43 PRO QG . . 4.150 2.845 2.082 3.842 . 0 0 "[ . 1 . 2]" 2
533 1 11 LYS HA 1 12 PRO QD . . 2.770 1.896 1.852 2.008 . 0 0 "[ . 1 . 2]" 2
534 1 11 LYS HB3 1 12 PRO QD . . 3.840 3.204 2.277 3.810 . 0 0 "[ . 1 . 2]" 2
535 1 11 LYS QD 1 12 PRO QD . . 4.340 4.075 2.589 4.376 0.036 18 0 "[ . 1 . 2]" 2
536 1 13 TYR HA 1 28 LEU MD2 . . 3.960 3.517 3.256 3.636 . 0 0 "[ . 1 . 2]" 2
537 1 28 LEU HA 1 28 LEU MD2 . . 4.420 3.954 3.927 3.992 . 0 0 "[ . 1 . 2]" 2
538 1 13 TYR HB3 1 28 LEU MD2 . . 3.290 2.089 1.974 2.240 . 0 0 "[ . 1 . 2]" 2
539 1 28 LEU MD2 1 32 GLN QG . . 4.400 3.516 3.263 3.825 . 0 0 "[ . 1 . 2]" 2
540 1 28 LEU MD2 1 29 GLN QG . . 4.820 4.023 3.794 4.603 . 0 0 "[ . 1 . 2]" 2
541 1 20 LYS H 1 20 LYS HG2 . . 4.710 4.509 3.903 4.653 . 0 0 "[ . 1 . 2]" 2
542 1 20 LYS HA 1 20 LYS HG3 . . 3.870 2.494 2.235 3.063 . 0 0 "[ . 1 . 2]" 2
543 1 42 GLY HA3 1 43 PRO QD . . 3.570 3.189 2.066 3.461 . 0 0 "[ . 1 . 2]" 2
544 1 11 LYS HA 1 11 LYS HG2 . . 4.150 3.379 2.422 3.617 . 0 0 "[ . 1 . 2]" 2
545 1 11 LYS HA 1 11 LYS HG3 . . 4.150 2.484 2.172 3.734 . 0 0 "[ . 1 . 2]" 2
546 1 23 ILE HB 1 24 HIS HD2 . . 4.340 2.566 2.185 3.090 . 0 0 "[ . 1 . 2]" 2
547 1 23 ILE MD 1 24 HIS HD2 . . 5.010 3.954 3.421 4.991 . 0 0 "[ . 1 . 2]" 2
548 1 11 LYS HA 1 23 ILE HA . . 3.540 3.139 2.339 3.553 0.013 19 0 "[ . 1 . 2]" 2
549 1 11 LYS HA 1 11 LYS QD . . 4.310 3.031 1.979 4.187 . 0 0 "[ . 1 . 2]" 2
550 1 11 LYS HA 1 12 PRO HG3 . . 4.830 4.345 4.316 4.432 . 0 0 "[ . 1 . 2]" 2
551 1 11 LYS HG2 1 12 PRO QD . . 4.870 4.250 2.693 4.878 0.008 3 0 "[ . 1 . 2]" 2
552 1 11 LYS HG3 1 12 PRO QD . . 4.870 3.391 2.647 4.676 . 0 0 "[ . 1 . 2]" 2
553 1 11 LYS HG2 1 23 ILE HA . . 5.190 3.969 2.027 4.855 . 0 0 "[ . 1 . 2]" 2
554 1 11 LYS HG3 1 23 ILE HA . . 5.190 3.087 2.119 5.204 0.014 1 0 "[ . 1 . 2]" 2
555 1 12 PRO HG3 1 13 TYR QE . . 4.820 4.249 4.135 4.440 . 0 0 "[ . 1 . 2]" 2
556 1 12 PRO HG3 1 13 TYR H . . 4.950 4.624 4.526 4.663 . 0 0 "[ . 1 . 2]" 2
557 1 12 PRO QD 1 13 TYR QE . . 5.080 5.058 4.905 5.094 0.014 16 0 "[ . 1 . 2]" 2
558 1 11 LYS HB3 1 13 TYR HB2 . . 5.130 3.976 3.733 4.389 . 0 0 "[ . 1 . 2]" 2
559 1 13 TYR H 1 13 TYR QE . . 5.460 5.359 5.309 5.389 . 0 0 "[ . 1 . 2]" 2
560 1 15 CYS HB2 1 19 GLY H . . 4.440 3.929 3.611 4.139 . 0 0 "[ . 1 . 2]" 2
561 1 15 CYS HB2 1 18 CYS H . . 4.410 4.342 4.182 4.411 0.001 1 0 "[ . 1 . 2]" 2
562 1 16 GLU HB2 1 17 GLU H . . 4.580 4.076 3.237 4.421 . 0 0 "[ . 1 . 2]" 2
563 1 16 GLU H 1 16 GLU HG3 . . 4.900 4.058 2.877 4.554 . 0 0 "[ . 1 . 2]" 2
564 1 17 GLU HB3 1 18 CYS HB3 . . 4.870 4.231 3.938 4.503 . 0 0 "[ . 1 . 2]" 2
565 1 18 CYS HB2 1 20 LYS HB2 . . 5.120 4.394 3.989 5.113 . 0 0 "[ . 1 . 2]" 2
566 1 18 CYS HB2 1 19 GLY H . . 5.030 3.468 3.372 3.603 . 0 0 "[ . 1 . 2]" 2
567 1 20 LYS H 1 20 LYS HG3 . . 4.710 4.282 3.147 4.609 . 0 0 "[ . 1 . 2]" 2
568 1 22 PHE QD 1 27 GLN HA . . 5.050 4.150 3.909 4.352 . 0 0 "[ . 1 . 2]" 2
569 1 22 PHE H 1 22 PHE QE . . 5.200 5.140 5.018 5.200 . 0 0 "[ . 1 . 2]" 2
570 1 21 ALA H 1 22 PHE QE . . 5.500 4.612 4.043 5.196 . 0 0 "[ . 1 . 2]" 2
571 1 22 PHE HZ 1 31 HIS HA . . 5.220 4.652 4.340 4.943 . 0 0 "[ . 1 . 2]" 2
572 1 11 LYS QE 1 23 ILE MD . . 4.650 3.435 2.098 4.650 . 0 0 "[ . 1 . 2]" 2
573 1 24 HIS HD2 1 27 GLN HG3 . . 4.710 3.940 3.459 4.332 . 0 0 "[ . 1 . 2]" 2
574 1 24 HIS HD2 1 27 GLN HB2 . . 5.500 5.219 4.903 5.498 . 0 0 "[ . 1 . 2]" 2
575 1 24 HIS HD2 1 27 GLN HG2 . . 5.500 5.197 4.755 5.487 . 0 0 "[ . 1 . 2]" 2
576 1 26 SER HB2 1 29 GLN HB2 . . 5.430 4.884 4.622 5.430 . 0 0 "[ . 1 . 2]" 2
577 1 26 SER HB3 1 29 GLN HB2 . . 5.430 5.139 4.595 5.419 . 0 0 "[ . 1 . 2]" 2
578 1 26 SER HB3 1 27 GLN H . . 4.880 3.913 3.740 4.182 . 0 0 "[ . 1 . 2]" 2
579 1 22 PHE HB3 1 27 GLN HG3 . . 4.860 4.676 4.497 4.841 . 0 0 "[ . 1 . 2]" 2
580 1 14 ASN HA 1 28 LEU MD1 . . 4.570 3.325 2.847 3.655 . 0 0 "[ . 1 . 2]" 2
581 1 14 ASN H 1 28 LEU MD1 . . 4.790 3.618 3.188 3.944 . 0 0 "[ . 1 . 2]" 2
582 1 28 LEU MD1 1 31 HIS HB2 . . 4.570 4.472 4.232 4.567 . 0 0 "[ . 1 . 2]" 2
583 1 31 HIS HD2 1 32 GLN HB2 . . 5.250 4.735 4.258 5.255 0.005 15 0 "[ . 1 . 2]" 2
584 1 31 HIS HD2 1 32 GLN HB3 . . 5.500 5.036 4.599 5.503 0.003 15 0 "[ . 1 . 2]" 2
585 1 31 HIS HA 1 31 HIS HD2 . . 5.200 4.618 4.477 4.732 . 0 0 "[ . 1 . 2]" 2
586 1 15 CYS H 1 31 HIS HD2 . . 5.460 5.340 4.981 5.461 0.001 8 0 "[ . 1 . 2]" 2
587 1 16 GLU HA 1 16 GLU HG2 . . 4.010 3.029 2.283 3.817 . 0 0 "[ . 1 . 2]" 2
588 1 33 ARG HB2 1 34 ILE H . . 4.690 2.961 2.399 3.769 . 0 0 "[ . 1 . 2]" 2
589 1 33 ARG HB3 1 34 ILE H . . 4.690 3.901 3.653 4.210 . 0 0 "[ . 1 . 2]" 2
590 1 32 GLN QG 1 35 HIS HD2 . . 4.100 3.496 3.053 3.961 . 0 0 "[ . 1 . 2]" 2
591 1 32 GLN HB3 1 35 HIS HD2 . . 4.630 4.130 3.792 4.373 . 0 0 "[ . 1 . 2]" 2
592 1 17 GLU HB2 1 35 HIS HD2 . . 4.520 3.415 2.844 4.019 . 0 0 "[ . 1 . 2]" 2
593 1 17 GLU HB3 1 35 HIS HD2 . . 4.620 4.145 3.748 4.559 . 0 0 "[ . 1 . 2]" 2
594 1 17 GLU HG2 1 35 HIS HD2 . . 5.320 4.802 3.607 5.324 0.004 20 0 "[ . 1 . 2]" 2
595 1 17 GLU HG3 1 35 HIS HD2 . . 5.320 4.269 2.776 5.316 . 0 0 "[ . 1 . 2]" 2
596 1 35 HIS HB2 1 35 HIS HD2 . . 3.640 2.754 2.689 2.884 . 0 0 "[ . 1 . 2]" 2
597 1 31 HIS HE1 1 35 HIS HD2 . . 5.500 4.778 4.397 5.157 . 0 0 "[ . 1 . 2]" 2
598 1 31 HIS HE1 1 34 ILE HB . . 5.500 5.448 5.227 5.501 0.001 15 0 "[ . 1 . 2]" 2
599 1 40 PRO QG 1 43 PRO QG . . 4.710 2.388 1.788 3.990 . 0 0 "[ . 1 . 2]" 2
600 1 40 PRO HD3 1 43 PRO QB . . 5.500 4.460 3.367 5.495 . 0 0 "[ . 1 . 2]" 2
601 1 7 GLY QA 1 8 THR MG . . 5.340 4.321 3.405 5.246 . 0 0 "[ . 1 . 2]" 2
602 1 8 THR MG 1 9 GLY QA . . 5.340 3.881 2.936 5.212 . 0 0 "[ . 1 . 2]" 2
603 1 10 GLU H 1 10 GLU QB . . 3.440 2.485 2.228 3.252 . 0 0 "[ . 1 . 2]" 2
604 1 10 GLU H 1 10 GLU QG . . 4.750 3.557 2.211 4.312 . 0 0 "[ . 1 . 2]" 2
605 1 10 GLU QB 1 11 LYS H . . 3.650 3.390 2.237 3.676 0.026 17 0 "[ . 1 . 2]" 2
606 1 11 LYS H 1 11 LYS QG . . 4.030 3.429 2.875 3.796 . 0 0 "[ . 1 . 2]" 2
607 1 11 LYS HA 1 11 LYS QG . . 3.570 2.308 2.151 2.829 . 0 0 "[ . 1 . 2]" 2
608 1 11 LYS QE 1 11 LYS QG . . 3.380 2.195 2.041 2.401 . 0 0 "[ . 1 . 2]" 2
609 1 11 LYS QG 1 12 PRO QD . . 4.280 3.144 2.608 3.957 . 0 0 "[ . 1 . 2]" 2
610 1 11 LYS QG 1 13 TYR H . . 5.040 4.056 3.871 4.531 . 0 0 "[ . 1 . 2]" 2
611 1 11 LYS QG 1 23 ILE HA . . 4.420 2.811 2.018 4.162 . 0 0 "[ . 1 . 2]" 2
612 1 12 PRO QB 1 13 TYR H . . 3.870 3.723 3.670 3.743 . 0 0 "[ . 1 . 2]" 2
613 1 12 PRO QB 1 13 TYR QD . . 4.540 3.184 3.005 3.453 . 0 0 "[ . 1 . 2]" 2
614 1 12 PRO QB 1 13 TYR QE . . 4.570 3.457 3.148 3.825 . 0 0 "[ . 1 . 2]" 2
615 1 12 PRO QD 1 23 ILE QG . . 5.340 3.819 3.391 4.583 . 0 0 "[ . 1 . 2]" 2
616 1 13 TYR QD 1 25 ASP QB . . 4.470 3.937 3.647 4.167 . 0 0 "[ . 1 . 2]" 2
617 1 13 TYR QE 1 25 ASP QB . . 3.610 2.738 2.465 2.985 . 0 0 "[ . 1 . 2]" 2
618 1 14 ASN H 1 14 ASN QD . . 4.400 3.871 2.672 4.400 . 0 0 "[ . 1 . 2]" 2
619 1 14 ASN HB2 1 14 ASN QD . . 3.460 2.861 2.169 3.309 . 0 0 "[ . 1 . 2]" 2
620 1 15 CYS H 1 19 GLY QA . . 5.070 3.841 3.299 4.442 . 0 0 "[ . 1 . 2]" 2
621 1 15 CYS HA 1 32 GLN QE . . 4.020 2.893 2.338 3.502 . 0 0 "[ . 1 . 2]" 2
622 1 15 CYS HB3 1 19 GLY QA . . 4.660 3.747 3.451 3.973 . 0 0 "[ . 1 . 2]" 2
623 1 16 GLU H 1 16 GLU QB . . 3.350 2.295 2.173 2.631 . 0 0 "[ . 1 . 2]" 2
624 1 16 GLU H 1 16 GLU QG . . 4.230 3.510 2.026 4.089 . 0 0 "[ . 1 . 2]" 2
625 1 16 GLU HA 1 16 GLU QG . . 3.450 2.546 2.251 3.338 . 0 0 "[ . 1 . 2]" 2
626 1 16 GLU QB 1 17 GLU H . . 3.720 3.405 3.079 3.719 . 0 0 "[ . 1 . 2]" 2
627 1 17 GLU HA 1 17 GLU QG . . 3.560 2.585 2.188 3.108 . 0 0 "[ . 1 . 2]" 2
628 1 17 GLU QG 1 18 CYS H . . 4.470 4.163 3.792 4.478 0.008 16 0 "[ . 1 . 2]" 2
629 1 17 GLU QG 1 35 HIS HE1 . . 5.340 4.741 4.337 5.333 . 0 0 "[ . 1 . 2]" 2
630 1 18 CYS H 1 19 GLY QA . . 4.070 3.933 3.839 4.030 . 0 0 "[ . 1 . 2]" 2
631 1 20 LYS QE 1 20 LYS QG . . 3.290 2.246 2.105 2.682 . 0 0 "[ . 1 . 2]" 2
632 1 20 LYS QG 1 21 ALA H . . 3.430 2.460 1.794 3.336 . 0 0 "[ . 1 . 2]" 2
633 1 20 LYS QG 1 22 PHE QE . . 4.690 3.512 2.894 4.177 . 0 0 "[ . 1 . 2]" 2
634 1 20 LYS QG 1 22 PHE HZ . . 4.650 3.913 3.126 4.653 0.003 10 0 "[ . 1 . 2]" 2
635 1 20 LYS QD 1 22 PHE HZ . . 3.740 2.351 1.985 2.980 . 0 0 "[ . 1 . 2]" 2
636 1 20 LYS QD 1 31 HIS HE1 . . 4.500 3.298 2.326 3.834 . 0 0 "[ . 1 . 2]" 2
637 1 23 ILE H 1 23 ILE QG . . 3.150 2.317 1.885 2.721 . 0 0 "[ . 1 . 2]" 2
638 1 23 ILE H 1 27 GLN QE . . 5.260 3.150 2.235 4.010 . 0 0 "[ . 1 . 2]" 2
639 1 23 ILE HA 1 23 ILE QG . . 3.360 2.532 2.418 2.914 . 0 0 "[ . 1 . 2]" 2
640 1 23 ILE HB 1 27 GLN QE . . 5.060 2.575 2.011 3.986 . 0 0 "[ . 1 . 2]" 2
641 1 23 ILE QG 1 23 ILE MG . . 3.140 2.210 2.024 2.432 . 0 0 "[ . 1 . 2]" 2
642 1 23 ILE MG 1 27 GLN QE . . 5.050 3.729 2.963 4.985 . 0 0 "[ . 1 . 2]" 2
643 1 23 ILE QG 1 24 HIS H . . 4.080 3.985 3.815 4.080 . 5 0 "[ . 1 . 2]" 2
644 1 23 ILE QG 1 24 HIS HD2 . . 5.240 4.506 3.981 5.071 . 0 0 "[ . 1 . 2]" 2
645 1 23 ILE MD 1 27 GLN QE . . 4.800 3.112 2.020 4.686 . 0 0 "[ . 1 . 2]" 2
646 1 24 HIS H 1 27 GLN QE . . 4.380 2.631 1.791 4.235 . 0 0 "[ . 1 . 2]" 2
647 1 24 HIS HA 1 25 ASP QB . . 4.880 4.373 4.149 4.718 . 0 0 "[ . 1 . 2]" 2
648 1 24 HIS HD2 1 27 GLN QE . . 5.070 2.812 1.948 4.697 . 0 0 "[ . 1 . 2]" 2
649 1 25 ASP H 1 25 ASP QB . . 3.110 2.435 2.155 2.835 . 0 0 "[ . 1 . 2]" 2
650 1 25 ASP QB 1 26 SER H . . 3.850 2.643 1.998 3.254 . 0 0 "[ . 1 . 2]" 2
651 1 26 SER QB 1 27 GLN H . . 4.010 3.351 2.618 3.677 . 0 0 "[ . 1 . 2]" 2
652 1 26 SER QB 1 29 GLN HB2 . . 4.640 4.436 4.277 4.600 . 0 0 "[ . 1 . 2]" 2
653 1 27 GLN HA 1 30 GLU QG . . 4.880 4.648 4.239 4.883 0.003 18 0 "[ . 1 . 2]" 2
654 1 27 GLN HB2 1 27 GLN QE . . 3.800 3.141 2.300 3.763 . 0 0 "[ . 1 . 2]" 2
655 1 28 LEU HB3 1 29 GLN QE . . 4.260 3.251 2.743 4.077 . 0 0 "[ . 1 . 2]" 2
656 1 28 LEU HG 1 32 GLN QE . . 4.200 3.017 2.085 4.029 . 0 0 "[ . 1 . 2]" 2
657 1 28 LEU MD1 1 32 GLN QE . . 3.980 2.437 1.912 3.394 . 0 0 "[ . 1 . 2]" 2
658 1 28 LEU MD2 1 29 GLN QE . . 4.170 2.455 1.855 2.883 . 0 0 "[ . 1 . 2]" 2
659 1 28 LEU MD2 1 32 GLN QE . . 3.870 2.597 2.077 3.593 . 0 0 "[ . 1 . 2]" 2
660 1 29 GLN HA 1 29 GLN QE . . 4.850 2.747 1.964 3.649 . 0 0 "[ . 1 . 2]" 2
661 1 30 GLU HA 1 30 GLU QG . . 3.510 2.502 2.284 3.027 . 0 0 "[ . 1 . 2]" 2
662 1 30 GLU HA 1 33 ARG QB . . 4.780 4.196 3.842 4.533 . 0 0 "[ . 1 . 2]" 2
663 1 30 GLU HA 1 33 ARG QG . . 3.780 2.646 2.436 2.908 . 0 0 "[ . 1 . 2]" 2
664 1 30 GLU QG 1 31 HIS H . . 5.000 4.181 3.776 4.680 . 0 0 "[ . 1 . 2]" 2
665 1 30 GLU QG 1 33 ARG QD . . 4.700 3.137 2.420 4.286 . 0 0 "[ . 1 . 2]" 2
666 1 31 HIS HA 1 34 ILE QG . . 4.750 3.952 3.552 4.274 . 0 0 "[ . 1 . 2]" 2
667 1 31 HIS HE1 1 34 ILE QG . . 4.710 3.571 3.293 3.882 . 0 0 "[ . 1 . 2]" 2
668 1 32 GLN H 1 33 ARG QG . . 4.600 3.889 3.721 4.058 . 0 0 "[ . 1 . 2]" 2
669 1 33 ARG H 1 33 ARG QB . . 3.240 2.702 2.592 2.795 . 0 0 "[ . 1 . 2]" 2
670 1 33 ARG H 1 33 ARG QG . . 2.720 1.942 1.816 2.023 . 0 0 "[ . 1 . 2]" 2
671 1 33 ARG QB 1 33 ARG QD . . 3.120 2.267 1.992 2.597 . 0 0 "[ . 1 . 2]" 2
672 1 33 ARG QB 1 34 ILE H . . 4.120 2.845 2.373 3.517 . 0 0 "[ . 1 . 2]" 2
673 1 33 ARG QB 1 34 ILE HA . . 4.260 3.939 3.720 4.215 . 0 0 "[ . 1 . 2]" 2
674 1 33 ARG QG 1 34 ILE H . . 3.760 2.931 1.884 3.791 0.031 15 0 "[ . 1 . 2]" 2
675 1 34 ILE H 1 34 ILE QG . . 3.270 2.478 2.371 2.597 . 0 0 "[ . 1 . 2]" 2
676 1 34 ILE QG 1 34 ILE MG . . 3.190 2.176 2.006 2.327 . 0 0 "[ . 1 . 2]" 2
677 1 36 THR H 1 37 GLY QA . . 5.340 4.627 3.887 5.275 . 0 0 "[ . 1 . 2]" 2
678 1 36 THR MG 1 37 GLY QA . . 5.340 4.698 3.572 5.248 . 0 0 "[ . 1 . 2]" 2
679 1 38 GLU H 1 38 GLU QB . . 3.190 2.488 2.174 3.036 . 0 0 "[ . 1 . 2]" 2
680 1 38 GLU H 1 38 GLU QG . . 4.080 3.551 2.236 4.084 0.004 20 0 "[ . 1 . 2]" 2
681 1 38 GLU HA 1 38 GLU QG . . 3.600 2.688 2.155 3.513 . 0 0 "[ . 1 . 2]" 2
682 1 38 GLU QB 1 39 LYS H . . 3.990 3.487 2.016 4.030 0.040 13 0 "[ . 1 . 2]" 2
683 1 39 LYS H 1 39 LYS QB . . 3.360 2.611 2.202 3.247 . 0 0 "[ . 1 . 2]" 2
684 1 39 LYS HA 1 40 PRO QD . . 2.880 2.015 1.929 2.097 . 0 0 "[ . 1 . 2]" 2
685 1 39 LYS QB 1 40 PRO QD . . 3.380 2.574 1.966 3.238 . 0 0 "[ . 1 . 2]" 2
686 1 40 PRO QD 1 43 PRO QB . . 4.680 3.558 2.346 4.680 . 20 0 "[ . 1 . 2]" 2
687 1 40 PRO QD 1 43 PRO QG . . 3.480 2.766 2.070 3.538 0.058 18 0 "[ . 1 . 2]" 2
688 1 42 GLY QA 1 43 PRO QD . . 3.020 2.057 1.926 2.334 . 0 0 "[ . 1 . 2]" 2
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