NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
507782 |
2en8   |
10169 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2en8
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 0.207
_Distance_constraint_stats_list.Viol_max 0.003
_Distance_constraint_stats_list.Viol_rms 0.0002
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0006
_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 0.007 0.003 19 0 "[ . 1 . 2]"
1 18 CYS 0.004 0.001 16 0 "[ . 1 . 2]"
1 31 HIS 0.004 0.001 16 0 "[ . 1 . 2]"
1 35 HIS 0.004 0.003 19 0 "[ . 1 . 2]"
2 1 ZN 0.002 0.001 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 2.359 2.278 2.391 0.001 14 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.303 3.258 3.398 . 0 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.336 2.276 2.383 . 0 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.420 3.281 3.510 . 14 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.041 1.907 2.100 . 0 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 2.063 2.006 2.097 . 0 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.910 3.705 3.961 0.001 7 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.630 3.423 3.721 0.001 16 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.689 3.618 3.723 0.003 19 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.321 3.319 3.325 0.001 16 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.612 3.385 3.720 0.000 17 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.355 3.063 3.600 . 18 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 638
_Distance_constraint_stats_list.Viol_count 298
_Distance_constraint_stats_list.Viol_total 47.278
_Distance_constraint_stats_list.Viol_max 0.086
_Distance_constraint_stats_list.Viol_rms 0.0027
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0079
_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 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLU 0.008 0.008 11 0 "[ . 1 . 2]"
1 11 LYS 0.009 0.008 11 0 "[ . 1 . 2]"
1 12 SER 0.002 0.001 7 0 "[ . 1 . 2]"
1 13 HIS 0.019 0.004 18 0 "[ . 1 . 2]"
1 14 THR 0.024 0.007 17 0 "[ . 1 . 2]"
1 15 CYS 0.030 0.007 17 0 "[ . 1 . 2]"
1 16 ASP 0.033 0.015 19 0 "[ . 1 . 2]"
1 17 GLU 0.103 0.015 19 0 "[ . 1 . 2]"
1 18 CYS 0.019 0.009 19 0 "[ . 1 . 2]"
1 19 GLY 0.013 0.003 17 0 "[ . 1 . 2]"
1 20 LYS 0.006 0.003 1 0 "[ . 1 . 2]"
1 21 ASN 0.006 0.003 8 0 "[ . 1 . 2]"
1 22 PHE 0.054 0.004 14 0 "[ . 1 . 2]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 TYR 0.063 0.019 18 0 "[ . 1 . 2]"
1 25 ILE 0.072 0.006 20 0 "[ . 1 . 2]"
1 26 SER 0.179 0.019 18 0 "[ . 1 . 2]"
1 27 ALA 0.317 0.014 12 0 "[ . 1 . 2]"
1 28 LEU 1.491 0.086 20 0 "[ . 1 . 2]"
1 29 ARG 1.668 0.086 20 0 "[ . 1 . 2]"
1 30 ILE 0.215 0.011 20 0 "[ . 1 . 2]"
1 31 HIS 0.027 0.005 11 0 "[ . 1 . 2]"
1 32 GLN 0.032 0.007 18 0 "[ . 1 . 2]"
1 33 ARG 0.014 0.004 16 0 "[ . 1 . 2]"
1 34 VAL 0.057 0.035 18 0 "[ . 1 . 2]"
1 35 HIS 0.047 0.035 18 0 "[ . 1 . 2]"
1 36 MET 0.002 0.002 14 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 LYS 0.000 0.000 . 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 30 ILE H 1 32 GLN H . . 4.590 4.156 4.002 4.285 . 0 0 "[ . 1 . 2]" 2
2 1 28 LEU H 1 30 ILE H . . 4.600 4.261 4.116 4.344 . 0 0 "[ . 1 . 2]" 2
3 1 27 ALA H 1 30 ILE H . . 4.980 4.903 4.858 4.979 . 0 0 "[ . 1 . 2]" 2
4 1 27 ALA HA 1 30 ILE H . . 3.680 3.474 3.438 3.515 . 0 0 "[ . 1 . 2]" 2
5 1 26 SER HA 1 30 ILE H . . 4.780 4.563 4.427 4.778 . 0 0 "[ . 1 . 2]" 2
6 1 30 ILE H 1 31 HIS HB3 . . 4.630 4.560 4.418 4.635 0.005 11 0 "[ . 1 . 2]" 2
7 1 30 ILE H 1 31 HIS HB2 . . 5.500 5.468 5.346 5.504 0.004 16 0 "[ . 1 . 2]" 2
8 1 30 ILE H 1 32 GLN HG3 . . 5.500 5.329 5.043 5.440 . 0 0 "[ . 1 . 2]" 2
9 1 29 ARG HB2 1 30 ILE H . . 3.500 2.602 2.501 2.797 . 0 0 "[ . 1 . 2]" 2
10 1 30 ILE H 1 30 ILE HB . . 2.850 2.506 2.476 2.544 . 0 0 "[ . 1 . 2]" 2
11 1 18 CYS H 1 19 GLY H . . 2.750 1.961 1.879 2.060 . 0 0 "[ . 1 . 2]" 2
12 1 15 CYS HA 1 18 CYS H . . 4.960 4.665 4.578 4.791 . 0 0 "[ . 1 . 2]" 2
13 1 16 ASP HA 1 18 CYS H . . 4.770 4.350 4.168 4.527 . 0 0 "[ . 1 . 2]" 2
14 1 20 LYS HA 1 21 ASN H . . 2.660 2.525 2.374 2.653 . 0 0 "[ . 1 . 2]" 2
15 1 18 CYS H 1 19 GLY HA2 . . 4.230 4.129 4.065 4.233 0.003 17 0 "[ . 1 . 2]" 2
16 1 21 ASN H 1 21 ASN QB . . 2.960 2.580 2.425 2.663 . 0 0 "[ . 1 . 2]" 2
17 1 17 GLU HG2 1 18 CYS H . . 4.680 4.221 3.964 4.645 . 0 0 "[ . 1 . 2]" 2
18 1 17 GLU HG3 1 18 CYS H . . 4.680 4.533 4.011 4.678 . 0 0 "[ . 1 . 2]" 2
19 1 20 LYS HB2 1 21 ASN H . . 4.060 3.652 3.390 3.929 . 0 0 "[ . 1 . 2]" 2
20 1 17 GLU HB2 1 18 CYS H . . 3.370 2.512 2.370 2.632 . 0 0 "[ . 1 . 2]" 2
21 1 20 LYS HB3 1 21 ASN H . . 3.570 2.211 1.922 2.574 . 0 0 "[ . 1 . 2]" 2
22 1 20 LYS HG2 1 21 ASN H . . 4.370 4.240 4.161 4.325 . 0 0 "[ . 1 . 2]" 2
23 1 16 ASP H 1 18 CYS H . . 4.900 4.526 4.416 4.660 . 0 0 "[ . 1 . 2]" 2
24 1 17 GLU H 1 18 CYS H . . 3.060 2.601 2.491 2.726 . 0 0 "[ . 1 . 2]" 2
25 1 15 CYS HB3 1 18 CYS H . . 3.390 3.034 2.900 3.169 . 0 0 "[ . 1 . 2]" 2
26 1 18 CYS H 1 18 CYS HB3 . . 3.510 3.139 3.021 3.196 . 0 0 "[ . 1 . 2]" 2
27 1 15 CYS H 1 20 LYS H . . 4.150 3.252 2.955 3.579 . 0 0 "[ . 1 . 2]" 2
28 1 15 CYS H 1 22 PHE QE . . 3.950 3.135 2.941 3.444 . 0 0 "[ . 1 . 2]" 2
29 1 15 CYS H 1 21 ASN HA . . 3.780 3.525 3.359 3.703 . 0 0 "[ . 1 . 2]" 2
30 1 14 THR HA 1 15 CYS H . . 2.800 2.176 2.154 2.209 . 0 0 "[ . 1 . 2]" 2
31 1 15 CYS H 1 19 GLY HA2 . . 4.920 4.090 3.790 4.261 . 0 0 "[ . 1 . 2]" 2
32 1 15 CYS H 1 15 CYS HB3 . . 3.080 2.596 2.529 2.679 . 0 0 "[ . 1 . 2]" 2
33 1 15 CYS H 1 15 CYS HB2 . . 3.190 2.507 2.394 2.603 . 0 0 "[ . 1 . 2]" 2
34 1 14 THR MG 1 15 CYS H . . 3.370 2.309 2.029 2.525 . 0 0 "[ . 1 . 2]" 2
35 1 14 THR H 1 15 CYS H . . 4.560 4.404 4.304 4.499 . 0 0 "[ . 1 . 2]" 2
36 1 15 CYS H 1 22 PHE QD . . 4.420 3.406 3.241 3.640 . 0 0 "[ . 1 . 2]" 2
37 1 24 TYR H 1 24 TYR QD . . 3.670 2.317 2.188 2.575 . 0 0 "[ . 1 . 2]" 2
38 1 22 PHE H 1 24 TYR H . . 5.500 5.468 5.250 5.502 0.002 19 0 "[ . 1 . 2]" 2
39 1 24 TYR H 1 27 ALA H . . 4.740 4.339 4.169 4.439 . 0 0 "[ . 1 . 2]" 2
40 1 24 TYR H 1 24 TYR HB3 . . 4.070 3.325 3.287 3.384 . 0 0 "[ . 1 . 2]" 2
41 1 22 PHE HB3 1 24 TYR H . . 3.720 3.351 3.135 3.408 . 0 0 "[ . 1 . 2]" 2
42 1 24 TYR H 1 27 ALA MB . . 3.880 3.196 3.052 3.274 . 0 0 "[ . 1 . 2]" 2
43 1 35 HIS H 1 36 MET H . . 3.270 2.539 2.316 2.765 . 0 0 "[ . 1 . 2]" 2
44 1 33 ARG HA 1 36 MET H . . 4.150 3.482 3.184 4.097 . 0 0 "[ . 1 . 2]" 2
45 1 34 VAL HA 1 36 MET H . . 4.870 3.995 3.388 4.435 . 0 0 "[ . 1 . 2]" 2
46 1 35 HIS HB3 1 36 MET H . . 4.450 3.907 3.592 4.413 . 0 0 "[ . 1 . 2]" 2
47 1 35 HIS HB2 1 36 MET H . . 4.120 3.170 2.742 3.911 . 0 0 "[ . 1 . 2]" 2
48 1 36 MET H 1 36 MET HB3 . . 3.820 3.441 2.414 3.696 . 0 0 "[ . 1 . 2]" 2
49 1 36 MET H 1 36 MET HB2 . . 3.820 2.634 2.227 3.677 . 0 0 "[ . 1 . 2]" 2
50 1 33 ARG HB3 1 36 MET H . . 5.380 5.121 4.921 5.356 . 0 0 "[ . 1 . 2]" 2
51 1 24 TYR QD 1 27 ALA H . . 4.200 2.134 1.898 2.285 . 0 0 "[ . 1 . 2]" 2
52 1 26 SER QB 1 27 ALA H . . 4.050 2.540 2.328 3.311 . 0 0 "[ . 1 . 2]" 2
53 1 26 SER H 1 27 ALA H . . 4.020 2.965 2.836 3.039 . 0 0 "[ . 1 . 2]" 2
54 1 24 TYR HA 1 27 ALA H . . 4.960 4.728 4.664 4.797 . 0 0 "[ . 1 . 2]" 2
55 1 25 ILE HA 1 27 ALA H . . 5.260 4.275 4.169 4.391 . 0 0 "[ . 1 . 2]" 2
56 1 27 ALA H 1 28 LEU HA . . 5.500 5.377 5.325 5.446 . 0 0 "[ . 1 . 2]" 2
57 1 24 TYR HB2 1 27 ALA H . . 3.480 3.036 2.978 3.122 . 0 0 "[ . 1 . 2]" 2
58 1 27 ALA H 1 28 LEU HB3 . . 4.800 4.655 4.560 4.768 . 0 0 "[ . 1 . 2]" 2
59 1 27 ALA H 1 27 ALA MB . . 3.080 2.029 2.023 2.043 . 0 0 "[ . 1 . 2]" 2
60 1 27 ALA H 1 28 LEU HB2 . . 5.500 5.506 5.476 5.514 0.014 12 0 "[ . 1 . 2]" 2
61 1 25 ILE MG 1 27 ALA H . . 4.970 4.250 4.160 4.341 . 0 0 "[ . 1 . 2]" 2
62 1 13 HIS H 1 22 PHE H . . 4.160 3.823 3.169 4.163 0.003 16 0 "[ . 1 . 2]" 2
63 1 22 PHE H 1 22 PHE QD . . 3.330 2.964 2.787 3.173 . 0 0 "[ . 1 . 2]" 2
64 1 21 ASN HA 1 22 PHE H . . 2.930 2.206 2.160 2.241 . 0 0 "[ . 1 . 2]" 2
65 1 12 SER HA 1 22 PHE H . . 5.400 5.025 4.522 5.399 . 0 0 "[ . 1 . 2]" 2
66 1 22 PHE H 1 23 CYS HA . . 5.500 4.578 4.485 4.749 . 0 0 "[ . 1 . 2]" 2
67 1 13 HIS HB2 1 22 PHE H . . 4.180 3.584 3.274 3.831 . 0 0 "[ . 1 . 2]" 2
68 1 22 PHE H 1 22 PHE HB2 . . 3.520 2.937 2.815 3.016 . 0 0 "[ . 1 . 2]" 2
69 1 22 PHE H 1 27 ALA MB . . 5.500 5.454 5.292 5.503 0.003 20 0 "[ . 1 . 2]" 2
70 1 14 THR MG 1 22 PHE H . . 5.280 4.990 4.774 5.248 . 0 0 "[ . 1 . 2]" 2
71 1 22 PHE H 1 28 LEU MD1 . . 5.260 5.144 4.921 5.263 0.003 7 0 "[ . 1 . 2]" 2
72 1 15 CYS H 1 22 PHE H . . 5.110 4.829 4.560 5.051 . 0 0 "[ . 1 . 2]" 2
73 1 15 CYS H 1 19 GLY H . . 4.380 4.106 3.907 4.223 . 0 0 "[ . 1 . 2]" 2
74 1 21 ASN H 1 22 PHE H . . 4.700 4.392 4.337 4.450 . 0 0 "[ . 1 . 2]" 2
75 1 22 PHE H 1 22 PHE QE . . 5.000 4.866 4.720 4.992 . 0 0 "[ . 1 . 2]" 2
76 1 14 THR HA 1 22 PHE H . . 3.940 3.379 3.164 3.609 . 0 0 "[ . 1 . 2]" 2
77 1 12 SER QB 1 22 PHE H . . 4.640 3.650 3.014 4.565 . 0 0 "[ . 1 . 2]" 2
78 1 22 PHE H 1 22 PHE HB3 . . 3.970 3.935 3.864 3.971 0.001 15 0 "[ . 1 . 2]" 2
79 1 13 HIS HB3 1 22 PHE H . . 4.980 4.845 4.484 4.957 . 0 0 "[ . 1 . 2]" 2
80 1 21 ASN QB 1 22 PHE H . . 3.570 3.339 2.885 3.563 . 0 0 "[ . 1 . 2]" 2
81 1 11 LYS H 1 11 LYS QG . . 4.580 3.521 2.239 4.304 . 0 0 "[ . 1 . 2]" 2
82 1 17 GLU H 1 19 GLY H . . 3.950 3.833 3.667 3.953 0.003 17 0 "[ . 1 . 2]" 2
83 1 19 GLY H 1 20 LYS H . . 3.100 1.934 1.859 1.996 . 0 0 "[ . 1 . 2]" 2
84 1 15 CYS HA 1 16 ASP H . . 3.320 2.143 2.138 2.153 . 0 0 "[ . 1 . 2]" 2
85 1 16 ASP HA 1 19 GLY H . . 4.560 4.269 4.080 4.403 . 0 0 "[ . 1 . 2]" 2
86 1 19 GLY H 1 19 GLY HA2 . . 2.840 2.472 2.453 2.503 . 0 0 "[ . 1 . 2]" 2
87 1 15 CYS HB3 1 19 GLY H . . 3.490 2.361 2.186 2.441 . 0 0 "[ . 1 . 2]" 2
88 1 15 CYS HB2 1 16 ASP H . . 4.880 4.405 4.258 4.481 . 0 0 "[ . 1 . 2]" 2
89 1 16 ASP H 1 16 ASP QB . . 3.630 2.371 2.159 2.848 . 0 0 "[ . 1 . 2]" 2
90 1 19 GLY H 1 20 LYS HB2 . . 4.360 3.843 3.776 3.903 . 0 0 "[ . 1 . 2]" 2
91 1 14 THR MG 1 19 GLY H . . 4.000 3.900 3.754 3.980 . 0 0 "[ . 1 . 2]" 2
92 1 16 ASP H 1 28 LEU MD1 . . 4.680 3.879 3.634 4.075 . 0 0 "[ . 1 . 2]" 2
93 1 32 GLN H 1 33 ARG H . . 3.330 2.811 2.723 2.908 . 0 0 "[ . 1 . 2]" 2
94 1 33 ARG H 1 34 VAL H . . 3.280 2.810 2.675 2.952 . 0 0 "[ . 1 . 2]" 2
95 1 32 GLN HE21 1 33 ARG H . . 5.500 5.385 5.176 5.500 . 15 0 "[ . 1 . 2]" 2
96 1 33 ARG H 1 35 HIS H . . 4.650 4.265 4.175 4.409 . 0 0 "[ . 1 . 2]" 2
97 1 30 ILE HA 1 33 ARG H . . 4.140 3.887 3.758 3.977 . 0 0 "[ . 1 . 2]" 2
98 1 32 GLN HG3 1 33 ARG H . . 4.890 4.700 4.555 4.784 . 0 0 "[ . 1 . 2]" 2
99 1 32 GLN HB2 1 33 ARG H . . 3.920 2.978 2.794 3.131 . 0 0 "[ . 1 . 2]" 2
100 1 32 GLN HB3 1 33 ARG H . . 4.220 3.713 3.588 3.842 . 0 0 "[ . 1 . 2]" 2
101 1 33 ARG H 1 33 ARG HG3 . . 2.910 2.113 1.959 2.243 . 0 0 "[ . 1 . 2]" 2
102 1 33 ARG H 1 33 ARG HG2 . . 3.450 3.260 2.996 3.449 . 0 0 "[ . 1 . 2]" 2
103 1 33 ARG H 1 34 VAL MG1 . . 4.730 4.038 3.886 4.161 . 0 0 "[ . 1 . 2]" 2
104 1 29 ARG H 1 30 ILE H . . 3.380 2.763 2.675 2.804 . 0 0 "[ . 1 . 2]" 2
105 1 28 LEU H 1 29 ARG H . . 3.220 2.868 2.793 2.950 . 0 0 "[ . 1 . 2]" 2
106 1 27 ALA H 1 29 ARG H . . 4.410 4.284 4.176 4.336 . 0 0 "[ . 1 . 2]" 2
107 1 13 HIS H 1 13 HIS HD2 . . 4.100 2.396 1.973 2.724 . 0 0 "[ . 1 . 2]" 2
108 1 12 SER HA 1 13 HIS H . . 3.000 2.197 2.140 2.302 . 0 0 "[ . 1 . 2]" 2
109 1 25 ILE HA 1 29 ARG H . . 4.340 4.235 3.843 4.341 0.001 4 0 "[ . 1 . 2]" 2
110 1 29 ARG H 1 29 ARG HD2 . . 4.760 3.610 3.240 4.672 . 0 0 "[ . 1 . 2]" 2
111 1 13 HIS H 1 13 HIS HB3 . . 3.810 3.598 3.566 3.651 . 0 0 "[ . 1 . 2]" 2
112 1 13 HIS H 1 13 HIS HB2 . . 3.580 2.634 2.463 2.765 . 0 0 "[ . 1 . 2]" 2
113 1 13 HIS H 1 22 PHE HB2 . . 4.940 4.498 4.128 4.863 . 0 0 "[ . 1 . 2]" 2
114 1 28 LEU HB3 1 29 ARG H . . 3.320 2.638 2.547 2.711 . 0 0 "[ . 1 . 2]" 2
115 1 29 ARG H 1 29 ARG HB2 . . 3.090 2.661 2.643 2.753 . 0 0 "[ . 1 . 2]" 2
116 1 29 ARG H 1 29 ARG HG3 . . 3.410 3.345 3.151 3.458 0.048 16 0 "[ . 1 . 2]" 2
117 1 28 LEU HG 1 29 ARG H . . 4.000 3.066 2.912 3.228 . 0 0 "[ . 1 . 2]" 2
118 1 28 LEU MD1 1 29 ARG H . . 4.610 4.179 4.061 4.295 . 0 0 "[ . 1 . 2]" 2
119 1 12 SER QB 1 13 HIS H . . 3.630 3.197 2.658 3.627 . 0 0 "[ . 1 . 2]" 2
120 1 32 GLN HA 1 32 GLN HE21 . . 5.040 4.867 4.757 4.964 . 0 0 "[ . 1 . 2]" 2
121 1 32 GLN HB3 1 32 GLN HE21 . . 4.630 3.228 3.005 3.754 . 0 0 "[ . 1 . 2]" 2
122 1 32 GLN HB3 1 32 GLN HE22 . . 4.880 3.907 3.773 4.240 . 0 0 "[ . 1 . 2]" 2
123 1 28 LEU HG 1 32 GLN HE21 . . 4.510 3.116 2.134 3.512 . 0 0 "[ . 1 . 2]" 2
124 1 14 THR MG 1 21 ASN HD22 . . 4.930 4.080 2.680 4.820 . 0 0 "[ . 1 . 2]" 2
125 1 20 LYS H 1 20 LYS HB2 . . 3.060 2.215 2.189 2.246 . 0 0 "[ . 1 . 2]" 2
126 1 20 LYS H 1 20 LYS HB3 . . 3.540 3.512 3.493 3.533 . 0 0 "[ . 1 . 2]" 2
127 1 20 LYS H 1 20 LYS HG2 . . 4.140 2.950 2.776 3.081 . 0 0 "[ . 1 . 2]" 2
128 1 14 THR MG 1 21 ASN HD21 . . 4.930 3.563 2.639 4.930 . 17 0 "[ . 1 . 2]" 2
129 1 20 LYS H 1 22 PHE QE . . 4.560 3.950 3.768 4.196 . 0 0 "[ . 1 . 2]" 2
130 1 39 LYS H 1 39 LYS HG2 . . 5.500 3.751 2.015 4.758 . 0 0 "[ . 1 . 2]" 2
131 1 39 LYS H 1 39 LYS HG3 . . 5.500 3.795 2.487 4.711 . 0 0 "[ . 1 . 2]" 2
132 1 34 VAL H 1 36 MET H . . 4.570 4.064 3.856 4.177 . 0 0 "[ . 1 . 2]" 2
133 1 34 VAL H 1 35 HIS H . . 3.210 2.604 2.393 2.742 . 0 0 "[ . 1 . 2]" 2
134 1 32 GLN HA 1 34 VAL H . . 4.100 3.797 3.388 4.065 . 0 0 "[ . 1 . 2]" 2
135 1 34 VAL H 1 35 HIS HB2 . . 4.830 4.717 4.476 4.805 . 0 0 "[ . 1 . 2]" 2
136 1 33 ARG HB3 1 34 VAL H . . 3.990 3.787 3.549 3.988 . 0 0 "[ . 1 . 2]" 2
137 1 27 ALA H 1 28 LEU H . . 3.280 2.815 2.746 2.914 . 0 0 "[ . 1 . 2]" 2
138 1 28 LEU H 1 28 LEU HB3 . . 3.190 2.272 2.212 2.357 . 0 0 "[ . 1 . 2]" 2
139 1 27 ALA MB 1 28 LEU H . . 3.470 2.498 2.365 2.572 . 0 0 "[ . 1 . 2]" 2
140 1 28 LEU H 1 28 LEU HG . . 4.460 4.292 4.221 4.376 . 0 0 "[ . 1 . 2]" 2
141 1 28 LEU H 1 28 LEU HB2 . . 3.350 2.771 2.685 2.840 . 0 0 "[ . 1 . 2]" 2
142 1 33 ARG HA 1 35 HIS H . . 4.520 4.118 3.898 4.354 . 0 0 "[ . 1 . 2]" 2
143 1 32 GLN HA 1 35 HIS H . . 4.000 3.226 3.096 3.327 . 0 0 "[ . 1 . 2]" 2
144 1 35 HIS H 1 35 HIS HB3 . . 3.650 3.585 3.564 3.638 . 0 0 "[ . 1 . 2]" 2
145 1 35 HIS H 1 35 HIS HB2 . . 3.310 2.360 2.315 2.519 . 0 0 "[ . 1 . 2]" 2
146 1 34 VAL HB 1 35 HIS H . . 4.110 3.953 3.822 4.089 . 0 0 "[ . 1 . 2]" 2
147 1 28 LEU H 1 29 ARG HB2 . . 5.350 5.156 5.079 5.259 . 0 0 "[ . 1 . 2]" 2
148 1 34 VAL MG2 1 35 HIS H . . 4.070 2.000 1.878 2.176 . 0 0 "[ . 1 . 2]" 2
149 1 34 VAL MG1 1 35 HIS H . . 3.870 3.786 3.678 3.905 0.035 18 0 "[ . 1 . 2]" 2
150 1 10 GLU H 1 11 LYS H . . 5.210 4.198 2.691 4.639 . 0 0 "[ . 1 . 2]" 2
151 1 26 SER H 1 26 SER QB . . 3.790 2.382 2.132 2.686 . 0 0 "[ . 1 . 2]" 2
152 1 24 TYR HB2 1 26 SER H . . 4.810 2.949 2.678 3.116 . 0 0 "[ . 1 . 2]" 2
153 1 25 ILE MG 1 26 SER H . . 4.040 1.852 1.779 2.065 . 0 0 "[ . 1 . 2]" 2
154 1 25 ILE HB 1 26 SER H . . 4.800 3.726 3.618 3.808 . 0 0 "[ . 1 . 2]" 2
155 1 14 THR H 1 14 THR HB . . 3.320 2.635 2.496 2.757 . 0 0 "[ . 1 . 2]" 2
156 1 13 HIS HB3 1 14 THR H . . 4.220 3.265 2.641 3.791 . 0 0 "[ . 1 . 2]" 2
157 1 13 HIS HB2 1 14 THR H . . 4.620 4.073 3.760 4.352 . 0 0 "[ . 1 . 2]" 2
158 1 14 THR H 1 14 THR MG . . 4.090 3.845 3.791 3.888 . 0 0 "[ . 1 . 2]" 2
159 1 14 THR H 1 28 LEU MD2 . . 4.270 3.956 3.389 4.271 0.001 20 0 "[ . 1 . 2]" 2
160 1 29 ARG H 1 31 HIS H . . 4.590 4.204 4.118 4.474 . 0 0 "[ . 1 . 2]" 2
161 1 31 HIS H 1 33 ARG H . . 4.510 4.071 3.962 4.144 . 0 0 "[ . 1 . 2]" 2
162 1 31 HIS H 1 32 GLN H . . 3.350 2.588 2.487 2.729 . 0 0 "[ . 1 . 2]" 2
163 1 22 PHE QE 1 31 HIS H . . 5.020 4.617 4.211 4.839 . 0 0 "[ . 1 . 2]" 2
164 1 31 HIS H 1 31 HIS HB3 . . 2.970 2.203 2.195 2.234 . 0 0 "[ . 1 . 2]" 2
165 1 31 HIS H 1 31 HIS HB2 . . 3.090 2.956 2.873 3.009 . 0 0 "[ . 1 . 2]" 2
166 1 31 HIS H 1 32 GLN HB2 . . 4.910 4.549 4.460 4.782 . 0 0 "[ . 1 . 2]" 2
167 1 30 ILE HB 1 31 HIS H . . 3.260 2.669 2.447 2.779 . 0 0 "[ . 1 . 2]" 2
168 1 30 ILE HG12 1 31 HIS H . . 5.270 5.081 5.002 5.142 . 0 0 "[ . 1 . 2]" 2
169 1 38 GLU H 1 38 GLU HG2 . . 5.350 3.800 2.090 4.809 . 0 0 "[ . 1 . 2]" 2
170 1 38 GLU H 1 38 GLU HG3 . . 5.350 3.556 1.969 4.944 . 0 0 "[ . 1 . 2]" 2
171 1 11 LYS QB 1 12 SER H . . 4.300 3.658 2.375 3.981 . 0 0 "[ . 1 . 2]" 2
172 1 12 SER H 1 13 HIS H . . 4.520 4.266 3.773 4.518 . 0 0 "[ . 1 . 2]" 2
173 1 11 LYS HA 1 12 SER H . . 3.300 2.500 2.141 3.300 0.000 15 0 "[ . 1 . 2]" 2
174 1 12 SER H 1 12 SER QB . . 3.820 2.835 2.392 3.324 . 0 0 "[ . 1 . 2]" 2
175 1 16 ASP H 1 17 GLU H . . 3.620 2.496 2.363 2.576 . 0 0 "[ . 1 . 2]" 2
176 1 17 GLU H 1 18 CYS HA . . 5.500 5.184 5.104 5.273 . 0 0 "[ . 1 . 2]" 2
177 1 15 CYS HA 1 17 GLU H . . 4.080 3.435 3.333 3.531 . 0 0 "[ . 1 . 2]" 2
178 1 15 CYS HB3 1 17 GLU H . . 4.410 3.838 3.682 4.039 . 0 0 "[ . 1 . 2]" 2
179 1 15 CYS HB2 1 17 GLU H . . 4.840 4.516 4.397 4.722 . 0 0 "[ . 1 . 2]" 2
180 1 16 ASP QB 1 17 GLU H . . 3.740 3.200 3.062 3.525 . 0 0 "[ . 1 . 2]" 2
181 1 17 GLU H 1 17 GLU HG2 . . 4.040 2.218 1.922 2.867 . 0 0 "[ . 1 . 2]" 2
182 1 17 GLU H 1 17 GLU HG3 . . 4.040 3.198 2.268 3.539 . 0 0 "[ . 1 . 2]" 2
183 1 17 GLU H 1 17 GLU HB3 . . 3.600 3.599 3.575 3.615 0.015 13 0 "[ . 1 . 2]" 2
184 1 32 GLN H 1 34 VAL H . . 4.790 4.478 4.317 4.622 . 0 0 "[ . 1 . 2]" 2
185 1 29 ARG HA 1 32 GLN H . . 3.830 3.543 3.416 3.740 . 0 0 "[ . 1 . 2]" 2
186 1 32 GLN H 1 33 ARG HG3 . . 4.490 4.290 4.092 4.453 . 0 0 "[ . 1 . 2]" 2
187 1 28 LEU HG 1 32 GLN H . . 4.660 4.280 4.165 4.439 . 0 0 "[ . 1 . 2]" 2
188 1 28 LEU MD1 1 32 GLN H . . 4.130 3.436 3.148 3.604 . 0 0 "[ . 1 . 2]" 2
189 1 31 HIS HD2 1 32 GLN H . . 3.950 3.295 3.073 3.540 . 0 0 "[ . 1 . 2]" 2
190 1 31 HIS HB3 1 32 GLN H . . 3.430 2.772 2.653 2.905 . 0 0 "[ . 1 . 2]" 2
191 1 32 GLN H 1 32 GLN HG3 . . 3.140 2.511 2.381 2.621 . 0 0 "[ . 1 . 2]" 2
192 1 32 GLN H 1 32 GLN HB2 . . 3.190 2.392 2.319 2.486 . 0 0 "[ . 1 . 2]" 2
193 1 30 ILE HB 1 32 GLN H . . 5.280 5.095 4.940 5.233 . 0 0 "[ . 1 . 2]" 2
194 1 18 CYS HB2 1 19 GLY HA3 . . 5.500 4.685 4.616 4.758 . 0 0 "[ . 1 . 2]" 2
195 1 24 TYR QE 1 26 SER QB . . 5.040 4.473 4.236 5.057 0.017 18 0 "[ . 1 . 2]" 2
196 1 23 CYS HB2 1 24 TYR QE . . 4.850 3.350 2.615 4.125 . 0 0 "[ . 1 . 2]" 2
197 1 23 CYS HB3 1 24 TYR QE . . 4.850 3.487 2.664 4.275 . 0 0 "[ . 1 . 2]" 2
198 1 24 TYR QE 1 27 ALA MB . . 4.450 2.150 1.953 2.300 . 0 0 "[ . 1 . 2]" 2
199 1 14 THR MG 1 20 LYS H . . 4.340 3.589 3.284 3.844 . 0 0 "[ . 1 . 2]" 2
200 1 14 THR HA 1 14 THR MG . . 3.400 2.440 2.349 2.489 . 0 0 "[ . 1 . 2]" 2
201 1 14 THR MG 1 16 ASP HA . . 4.010 3.844 3.672 3.983 . 0 0 "[ . 1 . 2]" 2
202 1 14 THR MG 1 19 GLY HA3 . . 3.840 3.699 3.500 3.840 0.000 8 0 "[ . 1 . 2]" 2
203 1 14 THR MG 1 20 LYS HA . . 4.920 4.148 3.977 4.448 . 0 0 "[ . 1 . 2]" 2
204 1 14 THR MG 1 19 GLY HA2 . . 3.290 2.536 2.381 2.678 . 0 0 "[ . 1 . 2]" 2
205 1 14 THR MG 1 15 CYS HB3 . . 4.180 3.790 3.666 3.882 . 0 0 "[ . 1 . 2]" 2
206 1 14 THR MG 1 15 CYS HB2 . . 4.440 4.364 4.264 4.444 0.004 20 0 "[ . 1 . 2]" 2
207 1 14 THR MG 1 16 ASP QB . . 5.110 4.963 4.679 5.113 0.003 9 0 "[ . 1 . 2]" 2
208 1 37 GLY QA 1 38 GLU QB . . 5.500 4.120 3.620 4.577 . 0 0 "[ . 1 . 2]" 2
209 1 34 VAL H 1 34 VAL MG2 . . 3.110 2.318 2.129 2.435 . 0 0 "[ . 1 . 2]" 2
210 1 34 VAL H 1 34 VAL MG1 . . 3.110 2.113 1.982 2.355 . 0 0 "[ . 1 . 2]" 2
211 1 33 ARG H 1 34 VAL MG2 . . 4.590 4.240 4.149 4.343 . 0 0 "[ . 1 . 2]" 2
212 1 34 VAL MG2 1 35 HIS HD2 . . 4.850 2.659 2.533 2.819 . 0 0 "[ . 1 . 2]" 2
213 1 34 VAL MG1 1 35 HIS HD2 . . 4.850 4.798 4.735 4.850 . 19 0 "[ . 1 . 2]" 2
214 1 31 HIS HA 1 34 VAL MG2 . . 4.190 3.918 3.652 4.081 . 0 0 "[ . 1 . 2]" 2
215 1 31 HIS HA 1 34 VAL MG1 . . 3.990 2.855 2.635 3.038 . 0 0 "[ . 1 . 2]" 2
216 1 32 GLN HA 1 34 VAL MG2 . . 4.720 3.199 3.003 3.293 . 0 0 "[ . 1 . 2]" 2
217 1 32 GLN HA 1 34 VAL MG1 . . 4.710 4.671 4.553 4.712 0.002 14 0 "[ . 1 . 2]" 2
218 1 31 HIS HB2 1 34 VAL MG2 . . 4.870 4.694 4.420 4.869 . 0 0 "[ . 1 . 2]" 2
219 1 31 HIS HB2 1 34 VAL MG1 . . 4.730 4.304 4.175 4.453 . 0 0 "[ . 1 . 2]" 2
220 1 31 HIS HE1 1 35 HIS HD2 . . 5.310 4.459 4.151 4.605 . 0 0 "[ . 1 . 2]" 2
221 1 18 CYS HA 1 35 HIS HE1 . . 4.270 3.558 3.324 3.981 . 0 0 "[ . 1 . 2]" 2
222 1 18 CYS HB2 1 35 HIS HE1 . . 3.850 3.794 3.664 3.850 . 13 0 "[ . 1 . 2]" 2
223 1 18 CYS HB3 1 35 HIS HE1 . . 3.080 2.072 1.999 2.121 . 0 0 "[ . 1 . 2]" 2
224 1 22 PHE HB2 1 24 TYR H . . 4.440 4.229 3.987 4.308 . 0 0 "[ . 1 . 2]" 2
225 1 33 ARG H 1 33 ARG QD . . 4.110 3.788 3.579 4.084 . 0 0 "[ . 1 . 2]" 2
226 1 22 PHE HB3 1 28 LEU H . . 4.350 2.815 2.478 3.031 . 0 0 "[ . 1 . 2]" 2
227 1 22 PHE HB2 1 28 LEU H . . 4.310 3.011 2.841 3.101 . 0 0 "[ . 1 . 2]" 2
228 1 22 PHE HZ 1 31 HIS HE1 . . 4.500 4.270 4.054 4.500 . 0 0 "[ . 1 . 2]" 2
229 1 22 PHE HB2 1 28 LEU HA . . 3.800 3.665 3.469 3.795 . 0 0 "[ . 1 . 2]" 2
230 1 22 PHE HB3 1 28 LEU HA . . 4.100 3.915 3.636 4.079 . 0 0 "[ . 1 . 2]" 2
231 1 13 HIS HB2 1 22 PHE HB3 . . 4.710 4.262 3.997 4.596 . 0 0 "[ . 1 . 2]" 2
232 1 13 HIS HB2 1 22 PHE HB2 . . 3.900 2.737 2.454 3.093 . 0 0 "[ . 1 . 2]" 2
233 1 22 PHE HB3 1 28 LEU HB3 . . 4.780 4.255 3.820 4.478 . 0 0 "[ . 1 . 2]" 2
234 1 33 ARG HB3 1 33 ARG QD . . 3.440 2.559 2.320 2.874 . 0 0 "[ . 1 . 2]" 2
235 1 22 PHE HB3 1 27 ALA MB . . 3.470 2.109 1.941 2.201 . 0 0 "[ . 1 . 2]" 2
236 1 22 PHE HB2 1 27 ALA MB . . 3.830 3.436 3.280 3.530 . 0 0 "[ . 1 . 2]" 2
237 1 20 LYS HG3 1 31 HIS HE1 . . 3.500 3.050 2.569 3.418 . 0 0 "[ . 1 . 2]" 2
238 1 22 PHE HB2 1 28 LEU HG . . 5.480 5.339 4.928 5.480 0.000 13 0 "[ . 1 . 2]" 2
239 1 22 PHE HB3 1 28 LEU HB2 . . 4.070 3.587 3.226 3.748 . 0 0 "[ . 1 . 2]" 2
240 1 22 PHE HB2 1 28 LEU HB2 . . 3.820 2.378 1.999 2.502 . 0 0 "[ . 1 . 2]" 2
241 1 22 PHE HB3 1 28 LEU MD2 . . 5.500 5.218 4.894 5.433 . 0 0 "[ . 1 . 2]" 2
242 1 31 HIS HE1 1 34 VAL MG2 . . 3.810 2.630 2.516 2.883 . 0 0 "[ . 1 . 2]" 2
243 1 31 HIS HE1 1 34 VAL MG1 . . 4.120 4.003 3.850 4.121 0.001 10 0 "[ . 1 . 2]" 2
244 1 24 TYR QD 1 27 ALA MB . . 3.650 2.287 2.161 2.372 . 0 0 "[ . 1 . 2]" 2
245 1 22 PHE QE 1 27 ALA MB . . 4.020 3.720 3.607 3.865 . 0 0 "[ . 1 . 2]" 2
246 1 24 TYR HB2 1 27 ALA MB . . 3.750 3.644 3.560 3.752 0.002 18 0 "[ . 1 . 2]" 2
247 1 27 ALA MB 1 28 LEU HB2 . . 4.490 4.269 4.175 4.360 . 0 0 "[ . 1 . 2]" 2
248 1 27 ALA MB 1 30 ILE MG . . 5.130 4.884 4.826 4.933 . 0 0 "[ . 1 . 2]" 2
249 1 27 ALA MB 1 30 ILE MD . . 4.270 3.489 3.337 3.703 . 0 0 "[ . 1 . 2]" 2
250 1 29 ARG H 1 29 ARG HD3 . . 4.760 4.021 2.662 4.411 . 0 0 "[ . 1 . 2]" 2
251 1 29 ARG HA 1 29 ARG HD2 . . 4.140 2.553 2.147 4.147 0.007 3 0 "[ . 1 . 2]" 2
252 1 29 ARG HB3 1 29 ARG HD3 . . 4.020 3.431 2.104 3.687 . 0 0 "[ . 1 . 2]" 2
253 1 13 HIS HE1 1 25 ILE HB . . 4.140 2.980 2.585 3.600 . 0 0 "[ . 1 . 2]" 2
254 1 13 HIS HE1 1 25 ILE HG12 . . 4.660 4.380 4.081 4.663 0.003 20 0 "[ . 1 . 2]" 2
255 1 20 LYS HE2 1 20 LYS HG2 . . 4.000 2.982 2.359 3.724 . 0 0 "[ . 1 . 2]" 2
256 1 20 LYS HE3 1 20 LYS HG2 . . 4.000 3.201 2.235 3.887 . 0 0 "[ . 1 . 2]" 2
257 1 13 HIS HE1 1 25 ILE HG13 . . 5.500 5.376 5.168 5.504 0.004 18 0 "[ . 1 . 2]" 2
258 1 13 HIS HE1 1 25 ILE MD . . 3.760 3.005 2.470 3.651 . 0 0 "[ . 1 . 2]" 2
259 1 14 THR HA 1 21 ASN QB . . 4.450 4.278 4.078 4.450 . 0 0 "[ . 1 . 2]" 2
260 1 12 SER QB 1 21 ASN QB . . 4.350 4.081 3.326 4.351 0.001 7 0 "[ . 1 . 2]" 2
261 1 20 LYS HD2 1 21 ASN QB . . 5.500 5.294 4.923 5.499 . 0 0 "[ . 1 . 2]" 2
262 1 20 LYS HD3 1 21 ASN QB . . 5.500 4.736 4.404 5.229 . 0 0 "[ . 1 . 2]" 2
263 1 14 THR MG 1 21 ASN QB . . 4.210 4.037 3.652 4.213 0.003 8 0 "[ . 1 . 2]" 2
264 1 30 ILE MG 1 31 HIS H . . 3.690 3.463 3.211 3.533 . 0 0 "[ . 1 . 2]" 2
265 1 30 ILE H 1 30 ILE MG . . 3.800 3.761 3.755 3.768 . 0 0 "[ . 1 . 2]" 2
266 1 30 ILE MG 1 33 ARG H . . 4.720 4.568 4.345 4.722 0.002 12 0 "[ . 1 . 2]" 2
267 1 27 ALA HA 1 30 ILE MG . . 4.380 4.267 4.225 4.330 . 0 0 "[ . 1 . 2]" 2
268 1 30 ILE HA 1 30 ILE MG . . 3.010 2.393 2.303 2.478 . 0 0 "[ . 1 . 2]" 2
269 1 30 ILE MG 1 33 ARG QD . . 3.930 2.644 2.206 3.409 . 0 0 "[ . 1 . 2]" 2
270 1 30 ILE MG 1 31 HIS HB3 . . 5.200 4.930 4.810 4.991 . 0 0 "[ . 1 . 2]" 2
271 1 30 ILE MG 1 31 HIS HB2 . . 4.570 4.495 4.406 4.573 0.003 11 0 "[ . 1 . 2]" 2
272 1 30 ILE MG 1 33 ARG HB2 . . 4.470 4.004 3.792 4.182 . 0 0 "[ . 1 . 2]" 2
273 1 30 ILE MG 1 33 ARG HG3 . . 4.740 3.762 3.465 4.052 . 0 0 "[ . 1 . 2]" 2
274 1 30 ILE HG12 1 30 ILE MG . . 3.180 2.255 2.138 2.337 . 0 0 "[ . 1 . 2]" 2
275 1 24 TYR HB3 1 25 ILE MG . . 5.080 4.840 4.633 5.045 . 0 0 "[ . 1 . 2]" 2
276 1 30 ILE MD 1 30 ILE MG . . 2.760 2.199 2.051 2.385 . 0 0 "[ . 1 . 2]" 2
277 1 25 ILE MG 1 29 ARG H . . 4.730 4.601 4.309 4.717 . 0 0 "[ . 1 . 2]" 2
278 1 24 TYR H 1 24 TYR HB2 . . 4.040 3.546 3.530 3.576 . 0 0 "[ . 1 . 2]" 2
279 1 24 TYR HB3 1 27 ALA H . . 4.750 4.633 4.585 4.709 . 0 0 "[ . 1 . 2]" 2
280 1 36 MET HA 1 36 MET ME . . 4.610 4.188 2.598 4.548 . 0 0 "[ . 1 . 2]" 2
281 1 25 ILE MG 1 26 SER HA . . 3.980 2.852 2.715 3.022 . 0 0 "[ . 1 . 2]" 2
282 1 25 ILE MG 1 26 SER QB . . 4.180 3.414 3.042 3.702 . 0 0 "[ . 1 . 2]" 2
283 1 24 TYR HB3 1 27 ALA MB . . 4.610 4.572 4.474 4.622 0.012 18 0 "[ . 1 . 2]" 2
284 1 25 ILE HG12 1 25 ILE MG . . 3.660 2.285 2.209 2.385 . 0 0 "[ . 1 . 2]" 2
285 1 24 TYR HB2 1 25 ILE MG . . 4.740 3.902 3.722 4.058 . 0 0 "[ . 1 . 2]" 2
286 1 16 ASP QB 1 17 GLU HB2 . . 5.500 5.351 5.236 5.515 0.015 19 0 "[ . 1 . 2]" 2
287 1 29 ARG HA 1 30 ILE HA . . 4.910 4.777 4.729 4.798 . 0 0 "[ . 1 . 2]" 2
288 1 30 ILE HA 1 33 ARG QD . . 3.750 2.650 2.254 2.906 . 0 0 "[ . 1 . 2]" 2
289 1 30 ILE HA 1 33 ARG HG3 . . 3.550 2.620 2.342 2.799 . 0 0 "[ . 1 . 2]" 2
290 1 30 ILE HA 1 30 ILE HG12 . . 3.200 2.658 2.536 2.745 . 0 0 "[ . 1 . 2]" 2
291 1 28 LEU HB3 1 29 ARG HA . . 4.790 4.573 4.487 4.647 . 0 0 "[ . 1 . 2]" 2
292 1 28 LEU HB2 1 29 ARG H . . 4.020 3.979 3.926 4.024 0.004 14 0 "[ . 1 . 2]" 2
293 1 33 ARG H 1 34 VAL HA . . 5.500 5.380 5.260 5.497 . 0 0 "[ . 1 . 2]" 2
294 1 25 ILE HA 1 28 LEU HB2 . . 3.810 3.752 3.642 3.816 0.006 3 0 "[ . 1 . 2]" 2
295 1 13 HIS HB2 1 28 LEU HB3 . . 4.350 3.745 3.110 4.199 . 0 0 "[ . 1 . 2]" 2
296 1 13 HIS HB2 1 28 LEU HB2 . . 4.140 3.358 2.899 3.609 . 0 0 "[ . 1 . 2]" 2
297 1 22 PHE HB2 1 28 LEU HB3 . . 4.260 3.379 2.944 3.609 . 0 0 "[ . 1 . 2]" 2
298 1 34 VAL HA 1 34 VAL HB . . 2.850 2.382 2.358 2.408 . 0 0 "[ . 1 . 2]" 2
299 1 27 ALA MB 1 28 LEU HB3 . . 4.620 4.362 4.266 4.403 . 0 0 "[ . 1 . 2]" 2
300 1 28 LEU HB3 1 28 LEU MD2 . . 3.190 2.251 2.139 2.325 . 0 0 "[ . 1 . 2]" 2
301 1 28 LEU HB2 1 28 LEU MD1 . . 3.330 2.233 2.167 2.318 . 0 0 "[ . 1 . 2]" 2
302 1 34 VAL HA 1 34 VAL MG2 . . 3.210 3.188 3.179 3.193 . 0 0 "[ . 1 . 2]" 2
303 1 34 VAL HA 1 34 VAL MG1 . . 3.170 2.383 2.321 2.490 . 0 0 "[ . 1 . 2]" 2
304 1 12 SER QB 1 13 HIS HD2 . . 5.210 4.959 4.458 5.211 0.001 15 0 "[ . 1 . 2]" 2
305 1 13 HIS HB3 1 25 ILE HA . . 4.000 3.509 3.144 4.002 0.002 15 0 "[ . 1 . 2]" 2
306 1 13 HIS HB2 1 25 ILE HA . . 4.370 3.115 2.869 3.692 . 0 0 "[ . 1 . 2]" 2
307 1 25 ILE HA 1 27 ALA MB . . 4.730 4.681 4.591 4.734 0.004 15 0 "[ . 1 . 2]" 2
308 1 25 ILE HA 1 28 LEU H . . 3.660 3.339 3.253 3.429 . 0 0 "[ . 1 . 2]" 2
309 1 13 HIS HD2 1 25 ILE HA . . 4.640 3.537 3.178 4.441 . 0 0 "[ . 1 . 2]" 2
310 1 25 ILE HA 1 28 LEU HB3 . . 3.170 2.623 2.459 2.798 . 0 0 "[ . 1 . 2]" 2
311 1 25 ILE HA 1 25 ILE MG . . 3.480 3.191 3.167 3.199 . 0 0 "[ . 1 . 2]" 2
312 1 25 ILE HA 1 25 ILE MD . . 3.420 2.126 1.974 2.423 . 0 0 "[ . 1 . 2]" 2
313 1 29 ARG H 1 30 ILE HB . . 5.240 4.982 4.924 5.030 . 0 0 "[ . 1 . 2]" 2
314 1 27 ALA HA 1 30 ILE HB . . 3.290 2.974 2.907 3.088 . 0 0 "[ . 1 . 2]" 2
315 1 29 ARG HB2 1 30 ILE HB . . 5.000 4.919 4.827 5.002 0.002 14 0 "[ . 1 . 2]" 2
316 1 13 HIS HD2 1 25 ILE MD . . 4.810 3.964 3.531 4.551 . 0 0 "[ . 1 . 2]" 2
317 1 13 HIS HB3 1 25 ILE MD . . 4.260 2.443 2.030 3.122 . 0 0 "[ . 1 . 2]" 2
318 1 25 ILE MD 1 28 LEU HB3 . . 4.130 2.924 2.483 3.354 . 0 0 "[ . 1 . 2]" 2
319 1 25 ILE HB 1 25 ILE MD . . 3.480 2.306 2.140 2.380 . 0 0 "[ . 1 . 2]" 2
320 1 24 TYR HA 1 24 TYR QD . . 3.800 3.490 3.452 3.547 . 0 0 "[ . 1 . 2]" 2
321 1 24 TYR HB3 1 26 SER QB . . 4.630 4.332 4.163 4.649 0.019 18 0 "[ . 1 . 2]" 2
322 1 26 SER QB 1 29 ARG HB2 . . 4.930 4.744 4.519 4.940 0.010 12 0 "[ . 1 . 2]" 2
323 1 26 SER QB 1 27 ALA MB . . 4.690 3.842 3.700 4.534 . 0 0 "[ . 1 . 2]" 2
324 1 26 SER QB 1 30 ILE HG13 . . 5.340 4.492 4.096 5.063 . 0 0 "[ . 1 . 2]" 2
325 1 24 TYR QD 1 26 SER QB . . 4.640 2.618 2.433 3.411 . 0 0 "[ . 1 . 2]" 2
326 1 26 SER HA 1 26 SER QB . . 2.780 2.369 2.171 2.487 . 0 0 "[ . 1 . 2]" 2
327 1 26 SER HA 1 29 ARG H . . 4.100 3.724 3.584 3.954 . 0 0 "[ . 1 . 2]" 2
328 1 30 ILE H 1 30 ILE MD . . 3.740 3.378 3.234 3.571 . 0 0 "[ . 1 . 2]" 2
329 1 27 ALA HA 1 30 ILE MD . . 3.360 2.227 1.978 2.504 . 0 0 "[ . 1 . 2]" 2
330 1 26 SER QB 1 30 ILE MD . . 4.190 3.514 3.106 4.190 . 0 0 "[ . 1 . 2]" 2
331 1 30 ILE HA 1 30 ILE MD . . 3.980 3.866 3.830 3.882 . 0 0 "[ . 1 . 2]" 2
332 1 30 ILE MD 1 33 ARG QD . . 5.180 4.979 4.645 5.181 0.001 4 0 "[ . 1 . 2]" 2
333 1 26 SER HA 1 29 ARG HD2 . . 5.500 5.426 4.900 5.508 0.008 4 0 "[ . 1 . 2]" 2
334 1 26 SER HA 1 29 ARG HD3 . . 5.500 5.124 4.831 5.508 0.008 15 0 "[ . 1 . 2]" 2
335 1 29 ARG HB2 1 30 ILE MD . . 4.720 4.466 4.334 4.667 . 0 0 "[ . 1 . 2]" 2
336 1 26 SER HA 1 29 ARG HB2 . . 3.520 3.210 3.037 3.398 . 0 0 "[ . 1 . 2]" 2
337 1 26 SER HA 1 29 ARG HG3 . . 3.940 2.967 2.605 3.206 . 0 0 "[ . 1 . 2]" 2
338 1 10 GLU HG3 1 11 LYS QB . . 4.740 3.951 2.917 4.698 . 0 0 "[ . 1 . 2]" 2
339 1 10 GLU HA 1 10 GLU HG3 . . 4.220 2.780 2.196 3.940 . 0 0 "[ . 1 . 2]" 2
340 1 10 GLU HA 1 10 GLU HG2 . . 4.220 3.413 2.688 4.214 . 0 0 "[ . 1 . 2]" 2
341 1 10 GLU HG2 1 11 LYS QB . . 4.740 4.216 3.264 4.748 0.008 11 0 "[ . 1 . 2]" 2
342 1 22 PHE QD 1 27 ALA HA . . 4.890 4.559 4.436 4.690 . 0 0 "[ . 1 . 2]" 2
343 1 21 ASN QB 1 22 PHE QD . . 5.000 4.784 4.693 4.868 . 0 0 "[ . 1 . 2]" 2
344 1 20 LYS HB2 1 22 PHE QD . . 4.930 4.336 4.240 4.444 . 0 0 "[ . 1 . 2]" 2
345 1 22 PHE QD 1 28 LEU HG . . 5.480 4.861 4.542 5.013 . 0 0 "[ . 1 . 2]" 2
346 1 32 GLN HG3 1 35 HIS HD2 . . 4.800 4.657 4.427 4.800 0.000 4 0 "[ . 1 . 2]" 2
347 1 14 THR HA 1 22 PHE QD . . 4.540 3.403 3.223 3.668 . 0 0 "[ . 1 . 2]" 2
348 1 22 PHE HA 1 22 PHE QD . . 4.140 2.999 2.895 3.071 . 0 0 "[ . 1 . 2]" 2
349 1 15 CYS HB3 1 22 PHE QD . . 4.880 4.849 4.751 4.884 0.004 14 0 "[ . 1 . 2]" 2
350 1 22 PHE QD 1 28 LEU HA . . 3.730 3.162 2.976 3.290 . 0 0 "[ . 1 . 2]" 2
351 1 13 HIS HB2 1 22 PHE QD . . 4.250 3.840 3.561 4.165 . 0 0 "[ . 1 . 2]" 2
352 1 22 PHE QD 1 28 LEU HB3 . . 4.380 4.023 3.767 4.229 . 0 0 "[ . 1 . 2]" 2
353 1 22 PHE QD 1 27 ALA MB . . 3.210 2.022 1.971 2.117 . 0 0 "[ . 1 . 2]" 2
354 1 22 PHE QD 1 28 LEU HB2 . . 3.810 2.370 2.104 2.572 . 0 0 "[ . 1 . 2]" 2
355 1 22 PHE QD 1 28 LEU MD1 . . 3.170 2.628 2.421 2.860 . 0 0 "[ . 1 . 2]" 2
356 1 32 GLN H 1 32 GLN HG2 . . 3.630 3.364 3.219 3.513 . 0 0 "[ . 1 . 2]" 2
357 1 31 HIS HD2 1 32 GLN HG3 . . 4.000 3.533 3.133 3.676 . 0 0 "[ . 1 . 2]" 2
358 1 31 HIS HD2 1 32 GLN HG2 . . 3.940 3.425 3.231 3.608 . 0 0 "[ . 1 . 2]" 2
359 1 17 GLU HA 1 17 GLU HG2 . . 3.890 2.853 2.501 3.187 . 0 0 "[ . 1 . 2]" 2
360 1 29 ARG HA 1 32 GLN HG2 . . 4.960 4.578 4.460 4.772 . 0 0 "[ . 1 . 2]" 2
361 1 32 GLN HA 1 32 GLN HG3 . . 3.560 3.126 3.037 3.207 . 0 0 "[ . 1 . 2]" 2
362 1 17 GLU HG2 1 35 HIS HB3 . . 5.110 5.010 4.627 5.112 0.002 18 0 "[ . 1 . 2]" 2
363 1 28 LEU HA 1 32 GLN HG3 . . 4.820 4.191 4.032 4.284 . 0 0 "[ . 1 . 2]" 2
364 1 28 LEU HA 1 32 GLN HG2 . . 5.500 5.467 5.289 5.502 0.002 14 0 "[ . 1 . 2]" 2
365 1 28 LEU HG 1 32 GLN HG2 . . 4.160 4.039 3.833 4.162 0.002 16 0 "[ . 1 . 2]" 2
366 1 28 LEU MD1 1 32 GLN HG2 . . 3.640 2.600 2.398 2.750 . 0 0 "[ . 1 . 2]" 2
367 1 31 HIS HD2 1 32 GLN HA . . 3.650 3.324 3.160 3.455 . 0 0 "[ . 1 . 2]" 2
368 1 32 GLN HA 1 35 HIS HD2 . . 3.160 2.048 2.000 2.132 . 0 0 "[ . 1 . 2]" 2
369 1 32 GLN HA 1 35 HIS HB2 . . 4.090 3.163 3.018 3.342 . 0 0 "[ . 1 . 2]" 2
370 1 32 GLN HA 1 32 GLN HG2 . . 3.230 2.295 2.257 2.379 . 0 0 "[ . 1 . 2]" 2
371 1 28 LEU MD1 1 32 GLN HA . . 4.460 3.998 3.898 4.112 . 0 0 "[ . 1 . 2]" 2
372 1 31 HIS HA 1 34 VAL H . . 4.290 3.776 3.643 4.003 . 0 0 "[ . 1 . 2]" 2
373 1 31 HIS HA 1 33 ARG H . . 4.430 3.759 3.585 3.922 . 0 0 "[ . 1 . 2]" 2
374 1 22 PHE QE 1 31 HIS HA . . 5.360 4.925 4.706 5.087 . 0 0 "[ . 1 . 2]" 2
375 1 30 ILE HA 1 31 HIS HA . . 5.220 4.750 4.717 4.802 . 0 0 "[ . 1 . 2]" 2
376 1 31 HIS HA 1 32 GLN HA . . 5.500 4.893 4.860 4.926 . 0 0 "[ . 1 . 2]" 2
377 1 31 HIS HA 1 31 HIS HB2 . . 2.980 2.304 2.301 2.313 . 0 0 "[ . 1 . 2]" 2
378 1 30 ILE MG 1 31 HIS HA . . 3.960 3.460 3.241 3.595 . 0 0 "[ . 1 . 2]" 2
379 1 29 ARG HA 1 29 ARG HD3 . . 4.140 3.589 2.516 4.003 . 0 0 "[ . 1 . 2]" 2
380 1 29 ARG HA 1 32 GLN HG3 . . 4.040 2.997 2.841 3.269 . 0 0 "[ . 1 . 2]" 2
381 1 29 ARG HA 1 32 GLN HB2 . . 3.460 2.718 2.544 2.846 . 0 0 "[ . 1 . 2]" 2
382 1 29 ARG HA 1 29 ARG HG2 . . 3.340 3.046 2.857 3.355 0.015 16 0 "[ . 1 . 2]" 2
383 1 28 LEU HG 1 29 ARG HA . . 4.070 3.101 2.987 3.206 . 0 0 "[ . 1 . 2]" 2
384 1 28 LEU MD1 1 29 ARG HA . . 4.490 4.066 3.901 4.253 . 0 0 "[ . 1 . 2]" 2
385 1 32 GLN HA 1 33 ARG HA . . 4.990 4.901 4.845 4.945 . 0 0 "[ . 1 . 2]" 2
386 1 33 ARG HA 1 33 ARG QD . . 4.210 4.106 4.001 4.210 0.000 13 0 "[ . 1 . 2]" 2
387 1 33 ARG HA 1 36 MET HG3 . . 4.440 2.981 1.999 4.442 0.002 14 0 "[ . 1 . 2]" 2
388 1 32 GLN HB3 1 33 ARG HA . . 4.870 4.344 4.283 4.450 . 0 0 "[ . 1 . 2]" 2
389 1 33 ARG HA 1 36 MET ME . . 4.130 2.789 1.979 4.035 . 0 0 "[ . 1 . 2]" 2
390 1 33 ARG HA 1 33 ARG HG2 . . 3.290 2.543 2.420 2.668 . 0 0 "[ . 1 . 2]" 2
391 1 21 ASN H 1 22 PHE QE . . 4.810 3.928 3.638 4.273 . 0 0 "[ . 1 . 2]" 2
392 1 17 GLU HA 1 18 CYS HA . . 4.910 4.543 4.536 4.553 . 0 0 "[ . 1 . 2]" 2
393 1 22 PHE QE 1 31 HIS HB3 . . 4.070 3.271 3.079 3.441 . 0 0 "[ . 1 . 2]" 2
394 1 16 ASP QB 1 17 GLU HA . . 4.400 4.043 3.945 4.247 . 0 0 "[ . 1 . 2]" 2
395 1 17 GLU HA 1 17 GLU HG3 . . 3.890 3.779 3.483 3.888 . 0 0 "[ . 1 . 2]" 2
396 1 20 LYS HB2 1 22 PHE QE . . 3.520 2.240 2.092 2.381 . 0 0 "[ . 1 . 2]" 2
397 1 20 LYS HB3 1 22 PHE QE . . 3.780 2.482 2.219 2.711 . 0 0 "[ . 1 . 2]" 2
398 1 12 SER HA 1 13 HIS HD2 . . 4.670 3.715 3.299 4.028 . 0 0 "[ . 1 . 2]" 2
399 1 20 LYS HA 1 21 ASN HA . . 4.780 4.466 4.412 4.514 . 0 0 "[ . 1 . 2]" 2
400 1 20 LYS HA 1 21 ASN QB . . 4.290 4.016 3.864 4.291 0.001 8 0 "[ . 1 . 2]" 2
401 1 20 LYS HA 1 20 LYS HG2 . . 3.470 2.476 2.416 2.581 . 0 0 "[ . 1 . 2]" 2
402 1 15 CYS HB2 1 20 LYS HB2 . . 4.410 2.782 2.593 2.940 . 0 0 "[ . 1 . 2]" 2
403 1 28 LEU HA 1 32 GLN H . . 4.470 3.996 3.858 4.145 . 0 0 "[ . 1 . 2]" 2
404 1 28 LEU HA 1 31 HIS H . . 3.900 3.386 3.293 3.444 . 0 0 "[ . 1 . 2]" 2
405 1 22 PHE QE 1 28 LEU HA . . 4.030 3.370 3.219 3.490 . 0 0 "[ . 1 . 2]" 2
406 1 28 LEU HA 1 31 HIS HD2 . . 4.450 3.825 3.658 4.133 . 0 0 "[ . 1 . 2]" 2
407 1 28 LEU HA 1 31 HIS HA . . 5.500 5.439 5.364 5.502 0.002 3 0 "[ . 1 . 2]" 2
408 1 28 LEU HA 1 31 HIS HB2 . . 4.590 4.045 3.983 4.145 . 0 0 "[ . 1 . 2]" 2
409 1 27 ALA MB 1 28 LEU HA . . 4.300 3.629 3.584 3.659 . 0 0 "[ . 1 . 2]" 2
410 1 28 LEU HA 1 28 LEU HG . . 3.720 3.361 3.304 3.415 . 0 0 "[ . 1 . 2]" 2
411 1 18 CYS HB2 1 19 GLY H . . 4.630 3.683 3.596 3.785 . 0 0 "[ . 1 . 2]" 2
412 1 18 CYS HB3 1 19 GLY H . . 4.650 3.939 3.886 4.030 . 0 0 "[ . 1 . 2]" 2
413 1 18 CYS H 1 18 CYS HB2 . . 3.810 3.772 3.724 3.805 . 0 0 "[ . 1 . 2]" 2
414 1 18 CYS HA 1 18 CYS HB2 . . 2.930 2.476 2.447 2.498 . 0 0 "[ . 1 . 2]" 2
415 1 18 CYS HA 1 18 CYS HB3 . . 3.010 2.431 2.409 2.460 . 0 0 "[ . 1 . 2]" 2
416 1 22 PHE HZ 1 31 HIS HA . . 5.480 4.975 4.751 5.198 . 0 0 "[ . 1 . 2]" 2
417 1 36 MET HA 1 37 GLY QA . . 4.840 4.012 3.892 4.522 . 0 0 "[ . 1 . 2]" 2
418 1 9 GLY QA 1 10 GLU HA . . 4.740 4.008 3.930 4.311 . 0 0 "[ . 1 . 2]" 2
419 1 37 GLY QA 1 38 GLU HA . . 5.110 4.021 3.941 4.168 . 0 0 "[ . 1 . 2]" 2
420 1 36 MET HA 1 36 MET HG2 . . 3.990 2.979 2.265 3.821 . 0 0 "[ . 1 . 2]" 2
421 1 17 GLU HB2 1 18 CYS HB3 . . 4.590 3.891 3.756 4.184 . 0 0 "[ . 1 . 2]" 2
422 1 17 GLU HB2 1 18 CYS HB2 . . 5.500 5.296 5.207 5.509 0.009 19 0 "[ . 1 . 2]" 2
423 1 21 ASN H 1 22 PHE HZ . . 5.270 4.571 4.143 4.941 . 0 0 "[ . 1 . 2]" 2
424 1 22 PHE HZ 1 31 HIS HB3 . . 4.220 2.990 2.640 3.197 . 0 0 "[ . 1 . 2]" 2
425 1 22 PHE HZ 1 31 HIS HB2 . . 3.720 2.886 2.631 3.126 . 0 0 "[ . 1 . 2]" 2
426 1 39 LYS HA 1 39 LYS QD . . 4.250 3.647 2.232 4.250 . 0 0 "[ . 1 . 2]" 2
427 1 20 LYS HB2 1 22 PHE HZ . . 3.770 3.012 2.758 3.198 . 0 0 "[ . 1 . 2]" 2
428 1 20 LYS HD2 1 22 PHE HZ . . 4.230 3.296 2.842 3.729 . 0 0 "[ . 1 . 2]" 2
429 1 20 LYS HB3 1 22 PHE HZ . . 4.150 2.679 2.493 2.882 . 0 0 "[ . 1 . 2]" 2
430 1 20 LYS HG2 1 22 PHE HZ . . 4.680 4.526 4.185 4.683 0.003 1 0 "[ . 1 . 2]" 2
431 1 36 MET HA 1 36 MET HG3 . . 3.990 3.257 2.285 3.841 . 0 0 "[ . 1 . 2]" 2
432 1 33 ARG HA 1 36 MET HG2 . . 4.440 3.233 2.005 4.429 . 0 0 "[ . 1 . 2]" 2
433 1 13 HIS HB3 1 28 LEU HB3 . . 4.760 3.917 3.503 4.376 . 0 0 "[ . 1 . 2]" 2
434 1 13 HIS HB3 1 22 PHE QD . . 4.890 4.546 4.305 4.732 . 0 0 "[ . 1 . 2]" 2
435 1 11 LYS HA 1 12 SER QB . . 5.080 4.587 4.066 5.022 . 0 0 "[ . 1 . 2]" 2
436 1 13 HIS HB3 1 22 PHE HB2 . . 4.430 4.138 3.815 4.388 . 0 0 "[ . 1 . 2]" 2
437 1 11 LYS HA 1 11 LYS QG . . 3.570 2.552 2.182 3.402 . 0 0 "[ . 1 . 2]" 2
438 1 13 HIS HB3 1 28 LEU HB2 . . 4.290 3.774 3.365 4.111 . 0 0 "[ . 1 . 2]" 2
439 1 34 VAL H 1 34 VAL HB . . 3.690 3.612 3.592 3.645 . 0 0 "[ . 1 . 2]" 2
440 1 35 HIS H 1 35 HIS HD2 . . 4.050 3.059 2.956 3.164 . 0 0 "[ . 1 . 2]" 2
441 1 35 HIS HB2 1 35 HIS HD2 . . 3.440 2.727 2.712 2.749 . 0 0 "[ . 1 . 2]" 2
442 1 32 GLN HG2 1 35 HIS HD2 . . 4.030 3.325 3.208 3.487 . 0 0 "[ . 1 . 2]" 2
443 1 32 GLN HB3 1 35 HIS HD2 . . 4.530 4.233 4.074 4.351 . 0 0 "[ . 1 . 2]" 2
444 1 17 GLU HG2 1 35 HIS HD2 . . 5.110 4.781 4.315 5.112 0.002 19 0 "[ . 1 . 2]" 2
445 1 17 GLU HB3 1 35 HIS HD2 . . 4.030 3.965 3.872 4.032 0.002 6 0 "[ . 1 . 2]" 2
446 1 31 HIS HD2 1 35 HIS HD2 . . 3.820 3.545 3.431 3.815 . 0 0 "[ . 1 . 2]" 2
447 1 22 PHE QD 1 31 HIS HD2 . . 4.890 4.827 4.656 4.891 0.001 16 0 "[ . 1 . 2]" 2
448 1 31 HIS HA 1 31 HIS HD2 . . 4.940 4.694 4.651 4.734 . 0 0 "[ . 1 . 2]" 2
449 1 20 LYS HB2 1 31 HIS HD2 . . 4.550 3.838 3.651 4.063 . 0 0 "[ . 1 . 2]" 2
450 1 28 LEU MD1 1 31 HIS HD2 . . 3.290 2.570 2.452 2.713 . 0 0 "[ . 1 . 2]" 2
451 1 31 HIS H 1 31 HIS HD2 . . 4.830 4.567 4.522 4.668 . 0 0 "[ . 1 . 2]" 2
452 1 22 PHE HZ 1 31 HIS HD2 . . 4.630 3.228 2.804 3.529 . 0 0 "[ . 1 . 2]" 2
453 1 15 CYS HB3 1 31 HIS HD2 . . 4.160 3.891 3.746 4.084 . 0 0 "[ . 1 . 2]" 2
454 1 15 CYS HB2 1 31 HIS HD2 . . 3.180 2.866 2.699 3.017 . 0 0 "[ . 1 . 2]" 2
455 1 27 ALA HA 1 29 ARG H . . 4.840 4.485 4.402 4.593 . 0 0 "[ . 1 . 2]" 2
456 1 24 TYR QD 1 27 ALA HA . . 4.930 3.656 3.502 3.795 . 0 0 "[ . 1 . 2]" 2
457 1 27 ALA HA 1 30 ILE HA . . 5.500 5.506 5.502 5.511 0.011 20 0 "[ . 1 . 2]" 2
458 1 27 ALA HA 1 30 ILE HG12 . . 4.950 4.693 4.548 4.803 . 0 0 "[ . 1 . 2]" 2
459 1 33 ARG HB2 1 34 VAL H . . 4.370 2.796 2.553 3.149 . 0 0 "[ . 1 . 2]" 2
460 1 33 ARG H 1 33 ARG HB3 . . 3.780 3.594 3.588 3.603 . 0 0 "[ . 1 . 2]" 2
461 1 33 ARG H 1 33 ARG HB2 . . 3.450 2.563 2.485 2.641 . 0 0 "[ . 1 . 2]" 2
462 1 30 ILE HA 1 33 ARG HB3 . . 5.300 5.274 5.059 5.304 0.004 16 0 "[ . 1 . 2]" 2
463 1 29 ARG HB2 1 30 ILE HA . . 4.950 4.159 4.047 4.217 . 0 0 "[ . 1 . 2]" 2
464 1 30 ILE HA 1 33 ARG HB2 . . 5.490 4.300 4.148 4.415 . 0 0 "[ . 1 . 2]" 2
465 1 29 ARG HB3 1 29 ARG HD2 . . 4.020 2.871 2.083 3.412 . 0 0 "[ . 1 . 2]" 2
466 1 17 GLU H 1 17 GLU HB2 . . 3.360 2.573 2.370 2.664 . 0 0 "[ . 1 . 2]" 2
467 1 15 CYS HB2 1 19 GLY H . . 4.180 4.110 3.945 4.182 0.002 16 0 "[ . 1 . 2]" 2
468 1 15 CYS HB3 1 20 LYS H . . 3.290 1.994 1.900 2.143 . 0 0 "[ . 1 . 2]" 2
469 1 15 CYS HB2 1 20 LYS H . . 3.620 3.466 3.355 3.615 . 0 0 "[ . 1 . 2]" 2
470 1 17 GLU HB3 1 18 CYS H . . 3.760 3.666 3.338 3.760 0.000 5 0 "[ . 1 . 2]" 2
471 1 15 CYS HB2 1 22 PHE QD . . 4.360 3.570 3.422 3.715 . 0 0 "[ . 1 . 2]" 2
472 1 15 CYS HB3 1 22 PHE QE . . 3.380 3.145 3.010 3.299 . 0 0 "[ . 1 . 2]" 2
473 1 15 CYS HB2 1 22 PHE QE . . 3.080 2.051 1.998 2.282 . 0 0 "[ . 1 . 2]" 2
474 1 17 GLU HB2 1 35 HIS HD2 . . 4.310 3.234 3.122 3.377 . 0 0 "[ . 1 . 2]" 2
475 1 14 THR HA 1 15 CYS HB3 . . 4.810 4.761 4.697 4.817 0.007 17 0 "[ . 1 . 2]" 2
476 1 14 THR HA 1 15 CYS HB2 . . 4.640 4.423 4.375 4.484 . 0 0 "[ . 1 . 2]" 2
477 1 15 CYS HB3 1 19 GLY HA3 . . 5.170 4.866 4.703 4.980 . 0 0 "[ . 1 . 2]" 2
478 1 17 GLU HB3 1 35 HIS HB3 . . 4.910 3.514 3.110 3.801 . 0 0 "[ . 1 . 2]" 2
479 1 15 CYS HB3 1 17 GLU HB2 . . 5.230 4.273 4.179 4.428 . 0 0 "[ . 1 . 2]" 2
480 1 17 GLU HB2 1 35 HIS HB3 . . 5.500 4.480 4.130 4.662 . 0 0 "[ . 1 . 2]" 2
481 1 15 CYS HB3 1 20 LYS HB2 . . 4.040 2.438 2.232 2.592 . 0 0 "[ . 1 . 2]" 2
482 1 15 CYS HB3 1 28 LEU MD1 . . 3.600 3.555 3.385 3.604 0.004 16 0 "[ . 1 . 2]" 2
483 1 15 CYS HB2 1 28 LEU MD1 . . 3.240 2.185 2.036 2.262 . 0 0 "[ . 1 . 2]" 2
484 1 29 ARG H 1 29 ARG HB3 . . 3.780 3.582 3.567 3.585 . 0 0 "[ . 1 . 2]" 2
485 1 29 ARG HB3 1 30 ILE H . . 4.000 3.773 3.701 3.930 . 0 0 "[ . 1 . 2]" 2
486 1 15 CYS HB3 1 19 GLY HA2 . . 4.610 3.910 3.794 4.048 . 0 0 "[ . 1 . 2]" 2
487 1 25 ILE HA 1 25 ILE HG12 . . 3.870 3.666 3.603 3.721 . 0 0 "[ . 1 . 2]" 2
488 1 25 ILE HA 1 25 ILE HG13 . . 4.070 2.721 2.448 2.934 . 0 0 "[ . 1 . 2]" 2
489 1 15 CYS HB3 1 20 LYS HB3 . . 4.530 4.024 3.829 4.195 . 0 0 "[ . 1 . 2]" 2
490 1 15 CYS HB2 1 20 LYS HB3 . . 4.590 3.972 3.749 4.172 . 0 0 "[ . 1 . 2]" 2
491 1 20 LYS HD3 1 21 ASN H . . 4.000 2.960 2.603 3.390 . 0 0 "[ . 1 . 2]" 2
492 1 20 LYS HD2 1 21 ASN H . . 4.120 3.310 2.922 3.572 . 0 0 "[ . 1 . 2]" 2
493 1 20 LYS H 1 20 LYS HD3 . . 4.790 4.630 4.373 4.750 . 0 0 "[ . 1 . 2]" 2
494 1 30 ILE H 1 30 ILE HG13 . . 3.310 2.166 2.068 2.264 . 0 0 "[ . 1 . 2]" 2
495 1 30 ILE H 1 30 ILE HG12 . . 3.660 3.580 3.473 3.663 0.003 20 0 "[ . 1 . 2]" 2
496 1 20 LYS HD2 1 22 PHE QE . . 4.590 3.846 3.605 4.171 . 0 0 "[ . 1 . 2]" 2
497 1 20 LYS HD3 1 22 PHE QE . . 5.160 4.857 4.398 5.040 . 0 0 "[ . 1 . 2]" 2
498 1 20 LYS HD3 1 22 PHE HZ . . 4.790 4.672 4.054 4.792 0.002 16 0 "[ . 1 . 2]" 2
499 1 27 ALA HA 1 30 ILE HG13 . . 4.180 3.500 3.203 3.682 . 0 0 "[ . 1 . 2]" 2
500 1 20 LYS HA 1 20 LYS HD3 . . 4.510 2.421 2.142 2.553 . 0 0 "[ . 1 . 2]" 2
501 1 20 LYS HA 1 20 LYS HD2 . . 4.520 3.565 3.151 3.804 . 0 0 "[ . 1 . 2]" 2
502 1 30 ILE HA 1 30 ILE HG13 . . 3.390 2.820 2.733 2.926 . 0 0 "[ . 1 . 2]" 2
503 1 25 ILE HG13 1 29 ARG HG2 . . 4.550 2.517 2.000 2.830 . 0 0 "[ . 1 . 2]" 2
504 1 20 LYS HB3 1 20 LYS HD3 . . 3.600 2.770 2.489 3.143 . 0 0 "[ . 1 . 2]" 2
505 1 11 LYS HA 1 11 LYS QD . . 4.390 3.267 2.060 4.183 . 0 0 "[ . 1 . 2]" 2
506 1 32 GLN HA 1 35 HIS HB3 . . 5.060 4.790 4.651 4.961 . 0 0 "[ . 1 . 2]" 2
507 1 17 GLU HG3 1 35 HIS HB3 . . 5.110 3.799 3.156 4.977 . 0 0 "[ . 1 . 2]" 2
508 1 32 GLN H 1 32 GLN HB3 . . 3.600 3.579 3.558 3.603 0.003 6 0 "[ . 1 . 2]" 2
509 1 31 HIS HB2 1 32 GLN H . . 4.270 4.060 3.976 4.148 . 0 0 "[ . 1 . 2]" 2
510 1 22 PHE QD 1 31 HIS HB3 . . 4.710 4.375 4.237 4.448 . 0 0 "[ . 1 . 2]" 2
511 1 22 PHE QD 1 31 HIS HB2 . . 4.720 4.619 4.417 4.721 0.001 15 0 "[ . 1 . 2]" 2
512 1 31 HIS HB3 1 31 HIS HD2 . . 3.670 2.744 2.728 2.761 . 0 0 "[ . 1 . 2]" 2
513 1 22 PHE QE 1 31 HIS HB2 . . 3.570 2.817 2.537 3.038 . 0 0 "[ . 1 . 2]" 2
514 1 29 ARG HA 1 32 GLN HB3 . . 4.480 4.236 4.061 4.342 . 0 0 "[ . 1 . 2]" 2
515 1 32 GLN HB3 1 35 HIS HB2 . . 4.880 3.758 3.630 4.037 . 0 0 "[ . 1 . 2]" 2
516 1 31 HIS HB3 1 32 GLN HB2 . . 5.500 5.109 5.060 5.179 . 0 0 "[ . 1 . 2]" 2
517 1 32 GLN HB2 1 35 HIS HB2 . . 5.500 5.199 5.086 5.452 . 0 0 "[ . 1 . 2]" 2
518 1 32 GLN HB2 1 33 ARG HG3 . . 4.650 4.117 3.959 4.335 . 0 0 "[ . 1 . 2]" 2
519 1 28 LEU MD1 1 31 HIS HB3 . . 4.020 3.435 3.286 3.624 . 0 0 "[ . 1 . 2]" 2
520 1 28 LEU MD1 1 31 HIS HB2 . . 5.060 4.815 4.649 4.983 . 0 0 "[ . 1 . 2]" 2
521 1 21 ASN HA 1 22 PHE QD . . 3.880 3.339 3.232 3.596 . 0 0 "[ . 1 . 2]" 2
522 1 21 ASN HA 1 22 PHE QE . . 4.870 4.366 4.185 4.522 . 0 0 "[ . 1 . 2]" 2
523 1 14 THR HA 1 21 ASN HA . . 3.390 2.320 2.139 2.539 . 0 0 "[ . 1 . 2]" 2
524 1 13 HIS HB2 1 21 ASN HA . . 5.500 5.222 4.910 5.498 . 0 0 "[ . 1 . 2]" 2
525 1 15 CYS HB2 1 21 ASN HA . . 5.500 5.326 5.111 5.453 . 0 0 "[ . 1 . 2]" 2
526 1 21 ASN HA 1 22 PHE HB2 . . 4.840 4.616 4.558 4.667 . 0 0 "[ . 1 . 2]" 2
527 1 30 ILE HB 1 31 HIS HB2 . . 4.750 4.591 4.525 4.651 . 0 0 "[ . 1 . 2]" 2
528 1 14 THR MG 1 21 ASN HA . . 4.070 3.409 3.146 3.704 . 0 0 "[ . 1 . 2]" 2
529 1 23 CYS HB2 1 24 TYR QD . . 4.660 2.951 2.000 3.768 . 0 0 "[ . 1 . 2]" 2
530 1 23 CYS HB3 1 24 TYR QD . . 4.660 2.396 1.997 2.958 . 0 0 "[ . 1 . 2]" 2
531 1 29 ARG H 1 29 ARG HG2 . . 3.640 1.892 1.876 1.896 . 0 0 "[ . 1 . 2]" 2
532 1 29 ARG HG3 1 30 ILE H . . 4.740 4.732 4.664 4.747 0.007 16 0 "[ . 1 . 2]" 2
533 1 29 ARG HG2 1 30 ILE H . . 4.730 4.091 3.857 4.207 . 0 0 "[ . 1 . 2]" 2
534 1 26 SER HA 1 29 ARG HG2 . . 4.430 3.234 2.731 3.762 . 0 0 "[ . 1 . 2]" 2
535 1 25 ILE HA 1 28 LEU HG . . 5.160 4.842 4.503 5.065 . 0 0 "[ . 1 . 2]" 2
536 1 28 LEU HG 1 32 GLN HG3 . . 3.960 2.592 2.453 2.772 . 0 0 "[ . 1 . 2]" 2
537 1 25 ILE HG12 1 29 ARG HG3 . . 4.630 4.359 3.611 4.632 0.002 16 0 "[ . 1 . 2]" 2
538 1 25 ILE HG13 1 29 ARG HG3 . . 4.740 3.371 2.354 3.768 . 0 0 "[ . 1 . 2]" 2
539 1 25 ILE MG 1 29 ARG HG2 . . 4.200 3.605 3.190 3.887 . 0 0 "[ . 1 . 2]" 2
540 1 33 ARG HG3 1 34 VAL H . . 4.900 4.350 4.226 4.554 . 0 0 "[ . 1 . 2]" 2
541 1 33 ARG HG2 1 34 VAL H . . 5.230 5.034 4.941 5.205 . 0 0 "[ . 1 . 2]" 2
542 1 33 ARG HA 1 33 ARG HG3 . . 3.760 3.094 2.923 3.256 . 0 0 "[ . 1 . 2]" 2
543 1 30 ILE HA 1 33 ARG HG2 . . 4.300 4.022 3.754 4.251 . 0 0 "[ . 1 . 2]" 2
544 1 22 PHE QE 1 28 LEU MD2 . . 5.240 4.666 4.310 4.838 . 0 0 "[ . 1 . 2]" 2
545 1 28 LEU MD2 1 31 HIS HD2 . . 5.500 5.179 5.051 5.311 . 0 0 "[ . 1 . 2]" 2
546 1 28 LEU MD2 1 29 ARG HA . . 4.890 4.376 4.232 4.560 . 0 0 "[ . 1 . 2]" 2
547 1 22 PHE HB2 1 28 LEU MD2 . . 4.730 3.928 3.542 4.186 . 0 0 "[ . 1 . 2]" 2
548 1 28 LEU MD2 1 29 ARG H . . 4.630 3.905 3.747 4.026 . 0 0 "[ . 1 . 2]" 2
549 1 28 LEU MD2 1 32 GLN HE21 . . 4.520 4.030 3.333 4.472 . 0 0 "[ . 1 . 2]" 2
550 1 22 PHE QD 1 28 LEU MD2 . . 4.410 3.678 3.226 3.877 . 0 0 "[ . 1 . 2]" 2
551 1 28 LEU H 1 28 LEU MD2 . . 4.350 4.137 4.076 4.186 . 0 0 "[ . 1 . 2]" 2
552 1 28 LEU MD2 1 32 GLN HE22 . . 4.310 4.030 3.315 4.311 0.001 2 0 "[ . 1 . 2]" 2
553 1 20 LYS HG2 1 22 PHE QE . . 4.770 4.639 4.387 4.765 . 0 0 "[ . 1 . 2]" 2
554 1 15 CYS HA 1 28 LEU MD2 . . 4.600 3.225 2.951 3.466 . 0 0 "[ . 1 . 2]" 2
555 1 25 ILE HA 1 28 LEU MD2 . . 3.980 3.224 3.035 3.471 . 0 0 "[ . 1 . 2]" 2
556 1 13 HIS HB3 1 28 LEU MD2 . . 3.210 2.270 1.904 2.620 . 0 0 "[ . 1 . 2]" 2
557 1 13 HIS HB2 1 28 LEU MD2 . . 3.510 3.070 2.549 3.373 . 0 0 "[ . 1 . 2]" 2
558 1 27 ALA MB 1 28 LEU MD2 . . 5.500 5.461 5.417 5.505 0.005 5 0 "[ . 1 . 2]" 2
559 1 28 LEU MD2 1 29 ARG HG3 . . 5.500 5.187 4.971 5.476 . 0 0 "[ . 1 . 2]" 2
560 1 28 LEU HB2 1 28 LEU MD2 . . 3.400 2.412 2.329 2.518 . 0 0 "[ . 1 . 2]" 2
561 1 20 LYS HG2 1 31 HIS HE1 . . 5.200 4.354 3.487 4.840 . 0 0 "[ . 1 . 2]" 2
562 1 20 LYS H 1 20 LYS HG3 . . 4.010 3.709 3.571 3.806 . 0 0 "[ . 1 . 2]" 2
563 1 20 LYS HG3 1 22 PHE QE . . 4.800 3.821 3.458 3.965 . 0 0 "[ . 1 . 2]" 2
564 1 20 LYS HA 1 20 LYS HG3 . . 3.970 3.644 3.627 3.669 . 0 0 "[ . 1 . 2]" 2
565 1 13 HIS HD2 1 23 CYS HA . . 5.220 3.813 2.874 4.783 . 0 0 "[ . 1 . 2]" 2
566 1 13 HIS HD2 1 24 TYR HA . . 4.640 3.127 2.831 3.697 . 0 0 "[ . 1 . 2]" 2
567 1 13 HIS HB2 1 13 HIS HD2 . . 3.960 2.821 2.758 2.918 . 0 0 "[ . 1 . 2]" 2
568 1 15 CYS H 1 28 LEU MD1 . . 3.970 3.342 3.134 3.511 . 0 0 "[ . 1 . 2]" 2
569 1 28 LEU MD1 1 32 GLN HE21 . . 4.020 3.764 3.185 3.944 . 0 0 "[ . 1 . 2]" 2
570 1 28 LEU MD1 1 31 HIS H . . 4.850 4.467 4.315 4.637 . 0 0 "[ . 1 . 2]" 2
571 1 28 LEU H 1 28 LEU MD1 . . 4.260 4.214 4.148 4.265 0.005 6 0 "[ . 1 . 2]" 2
572 1 28 LEU MD1 1 32 GLN HE22 . . 4.510 4.352 3.973 4.511 0.001 13 0 "[ . 1 . 2]" 2
573 1 22 PHE QE 1 28 LEU MD1 . . 3.140 2.490 2.203 2.687 . 0 0 "[ . 1 . 2]" 2
574 1 28 LEU MD1 1 35 HIS HD2 . . 4.780 4.696 4.593 4.781 0.001 1 0 "[ . 1 . 2]" 2
575 1 22 PHE HZ 1 28 LEU MD1 . . 4.850 3.978 3.708 4.161 . 0 0 "[ . 1 . 2]" 2
576 1 14 THR HA 1 28 LEU MD1 . . 4.700 4.273 4.058 4.491 . 0 0 "[ . 1 . 2]" 2
577 1 15 CYS HA 1 28 LEU MD1 . . 3.270 2.196 1.973 2.414 . 0 0 "[ . 1 . 2]" 2
578 1 22 PHE HB3 1 28 LEU MD1 . . 5.030 4.959 4.734 5.033 0.003 16 0 "[ . 1 . 2]" 2
579 1 28 LEU HA 1 28 LEU MD1 . . 2.980 2.367 2.228 2.535 . 0 0 "[ . 1 . 2]" 2
580 1 28 LEU MD1 1 32 GLN HG3 . . 3.430 1.979 1.955 1.998 . 0 0 "[ . 1 . 2]" 2
581 1 22 PHE HB2 1 28 LEU MD1 . . 4.200 4.002 3.816 4.140 . 0 0 "[ . 1 . 2]" 2
582 1 28 LEU MD1 1 32 GLN HB2 . . 4.550 4.085 3.944 4.167 . 0 0 "[ . 1 . 2]" 2
583 1 28 LEU MD1 1 32 GLN HB3 . . 4.650 4.545 4.444 4.615 . 0 0 "[ . 1 . 2]" 2
584 1 28 LEU HB3 1 28 LEU MD1 . . 3.610 3.175 3.164 3.186 . 0 0 "[ . 1 . 2]" 2
585 1 27 ALA MB 1 28 LEU MD1 . . 5.500 5.063 4.952 5.158 . 0 0 "[ . 1 . 2]" 2
586 1 28 LEU MD1 1 29 ARG HG2 . . 5.500 5.053 4.827 5.287 . 0 0 "[ . 1 . 2]" 2
587 1 14 THR HB 1 15 CYS H . . 4.180 4.116 4.011 4.179 . 0 0 "[ . 1 . 2]" 2
588 1 13 HIS HE1 1 25 ILE MG . . 5.150 4.160 3.636 4.761 . 0 0 "[ . 1 . 2]" 2
589 1 25 ILE MG 1 28 LEU H . . 5.110 4.936 4.790 5.091 . 0 0 "[ . 1 . 2]" 2
590 1 25 ILE MG 1 29 ARG HG3 . . 3.830 3.561 2.815 3.831 0.001 1 0 "[ . 1 . 2]" 2
591 1 30 ILE MG 1 32 GLN H . . 5.380 5.087 4.879 5.211 . 0 0 "[ . 1 . 2]" 2
592 1 33 ARG H 1 36 MET ME . . 5.100 4.325 3.009 5.075 . 0 0 "[ . 1 . 2]" 2
593 1 24 TYR HB3 1 26 SER H . . 5.110 4.471 4.256 4.586 . 0 0 "[ . 1 . 2]" 2
594 1 22 PHE QE 1 28 LEU HB2 . . 5.050 3.852 3.700 4.057 . 0 0 "[ . 1 . 2]" 2
595 1 28 LEU HB2 1 29 ARG HA . . 5.500 5.564 5.541 5.586 0.086 20 0 "[ . 1 . 2]" 2
596 1 24 TYR QD 1 25 ILE MG . . 5.350 5.037 4.879 5.131 . 0 0 "[ . 1 . 2]" 2
597 1 17 GLU HG3 1 35 HIS HD2 . . 5.110 3.362 2.889 3.993 . 0 0 "[ . 1 . 2]" 2
598 1 31 HIS HD2 1 32 GLN HB3 . . 5.500 5.329 5.080 5.499 . 0 0 "[ . 1 . 2]" 2
599 1 31 HIS HD2 1 32 GLN HB2 . . 5.300 4.984 4.768 5.112 . 0 0 "[ . 1 . 2]" 2
600 1 15 CYS H 1 31 HIS HD2 . . 5.460 5.302 5.163 5.460 . 0 0 "[ . 1 . 2]" 2
601 1 32 GLN HB2 1 35 HIS HD2 . . 5.060 5.007 4.920 5.060 . 0 0 "[ . 1 . 2]" 2
602 1 20 LYS HG3 1 22 PHE HZ . . 4.980 3.047 2.626 3.214 . 0 0 "[ . 1 . 2]" 2
603 1 13 HIS HD2 1 22 PHE HB2 . . 5.240 4.437 4.128 5.055 . 0 0 "[ . 1 . 2]" 2
604 1 13 HIS HD2 1 25 ILE HB . . 5.200 3.887 3.090 5.023 . 0 0 "[ . 1 . 2]" 2
605 1 13 HIS HD2 1 28 LEU MD2 . . 5.300 5.136 4.900 5.301 0.001 20 0 "[ . 1 . 2]" 2
606 1 14 THR H 1 28 LEU MD1 . . 5.390 4.911 4.678 5.125 . 0 0 "[ . 1 . 2]" 2
607 1 32 GLN HB2 1 34 VAL MG2 . . 5.500 5.468 5.334 5.507 0.007 18 0 "[ . 1 . 2]" 2
608 1 34 VAL MG2 1 35 HIS HB2 . . 5.080 3.558 3.486 3.632 . 0 0 "[ . 1 . 2]" 2
609 1 31 HIS HB3 1 34 VAL MG1 . . 5.210 4.991 4.890 5.108 . 0 0 "[ . 1 . 2]" 2
610 1 9 GLY QA 1 10 GLU QB . . 5.030 3.924 3.558 4.604 . 0 0 "[ . 1 . 2]" 2
611 1 10 GLU HA 1 10 GLU QG . . 3.610 2.627 2.159 3.424 . 0 0 "[ . 1 . 2]" 2
612 1 10 GLU QG 1 11 LYS QB . . 4.030 3.481 2.875 4.027 . 0 0 "[ . 1 . 2]" 2
613 1 12 SER QB 1 21 ASN QD . . 4.840 2.945 1.881 4.795 . 0 0 "[ . 1 . 2]" 2
614 1 17 GLU HA 1 17 GLU QG . . 3.400 2.770 2.448 3.032 . 0 0 "[ . 1 . 2]" 2
615 1 17 GLU QG 1 18 CYS H . . 4.100 3.854 3.727 4.067 . 0 0 "[ . 1 . 2]" 2
616 1 17 GLU QG 1 32 GLN HA . . 4.690 3.972 3.649 4.421 . 0 0 "[ . 1 . 2]" 2
617 1 17 GLU QG 1 32 GLN HB3 . . 4.640 4.378 4.029 4.641 0.001 2 0 "[ . 1 . 2]" 2
618 1 17 GLU QG 1 35 HIS HB3 . . 4.340 3.641 3.106 4.341 0.001 4 0 "[ . 1 . 2]" 2
619 1 17 GLU QG 1 35 HIS HD2 . . 4.370 3.295 2.848 3.858 . 0 0 "[ . 1 . 2]" 2
620 1 20 LYS HB3 1 20 LYS QE . . 4.670 3.932 3.629 4.071 . 0 0 "[ . 1 . 2]" 2
621 1 20 LYS QE 1 20 LYS HG3 . . 3.480 2.485 2.231 3.022 . 0 0 "[ . 1 . 2]" 2
622 1 21 ASN H 1 21 ASN QD . . 4.670 4.458 3.059 4.671 0.001 11 0 "[ . 1 . 2]" 2
623 1 23 CYS QB 1 24 TYR H . . 3.720 2.567 2.454 2.827 . 0 0 "[ . 1 . 2]" 2
624 1 23 CYS QB 1 24 TYR QD . . 3.990 2.049 1.962 2.344 . 0 0 "[ . 1 . 2]" 2
625 1 23 CYS QB 1 24 TYR QE . . 4.090 2.741 2.586 3.010 . 0 0 "[ . 1 . 2]" 2
626 1 25 ILE MG 1 29 ARG QD . . 4.120 4.120 4.097 4.126 0.006 20 0 "[ . 1 . 2]" 2
627 1 26 SER HA 1 29 ARG QD . . 4.710 4.669 4.538 4.723 0.013 20 0 "[ . 1 . 2]" 2
628 1 29 ARG H 1 29 ARG QD . . 4.100 3.293 2.600 3.969 . 0 0 "[ . 1 . 2]" 2
629 1 29 ARG HA 1 29 ARG QD . . 3.380 2.350 2.135 3.040 . 0 0 "[ . 1 . 2]" 2
630 1 29 ARG HB3 1 29 ARG QD . . 3.370 2.676 2.051 2.926 . 0 0 "[ . 1 . 2]" 2
631 1 33 ARG HA 1 36 MET QB . . 3.630 3.043 2.587 3.630 . 0 0 "[ . 1 . 2]" 2
632 1 33 ARG HA 1 36 MET QG . . 3.620 2.455 1.904 3.395 . 0 0 "[ . 1 . 2]" 2
633 1 36 MET H 1 36 MET QB . . 3.190 2.425 2.204 2.595 . 0 0 "[ . 1 . 2]" 2
634 1 36 MET H 1 36 MET QG . . 3.720 2.590 1.952 3.449 . 0 0 "[ . 1 . 2]" 2
635 1 36 MET HA 1 36 MET QG . . 3.490 2.602 2.226 3.324 . 0 0 "[ . 1 . 2]" 2
636 1 36 MET QB 1 37 GLY QA . . 4.430 3.981 3.678 4.352 . 0 0 "[ . 1 . 2]" 2
637 1 37 GLY QA 1 38 GLU QG . . 5.160 4.212 3.235 5.160 . 0 0 "[ . 1 . 2]" 2
638 1 38 GLU H 1 38 GLU QG . . 4.560 3.110 1.958 4.247 . 0 0 "[ . 1 . 2]" 2
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