NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
507716 |
2en6   |
10151 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2en6
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 3
_Distance_constraint_stats_list.Viol_total 0.033
_Distance_constraint_stats_list.Viol_max 0.001
_Distance_constraint_stats_list.Viol_rms 0.0001
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0005
_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 0.001 0.001 18 0 "[ . 1 . 2]"
1 18 CYS 0.001 0.001 18 0 "[ . 1 . 2]"
1 31 HIS 0.000 0.000 13 0 "[ . 1 . 2]"
1 35 HIS 0.001 0.001 6 0 "[ . 1 . 2]"
2 1 ZN 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 15 CYS SG 2 1 ZN ZN . 2.190 2.390 2.317 2.203 2.388 . 0 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.324 3.251 3.488 . 0 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.282 2.191 2.383 . 0 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.396 3.250 3.509 . 0 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.016 1.907 2.100 . 0 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 1.991 1.900 2.096 . 0 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.755 3.566 3.961 0.001 18 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.567 3.328 3.718 . 0 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.666 3.336 3.721 0.001 6 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.400 3.320 3.576 0.000 13 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.594 3.323 3.707 . 0 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.051 3.001 3.375 . 0 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 543
_Distance_constraint_stats_list.Viol_count 35
_Distance_constraint_stats_list.Viol_total 1.720
_Distance_constraint_stats_list.Viol_max 0.016
_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 0.0025
_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 0.024 0.009 16 0 "[ . 1 . 2]"
1 11 LYS 0.024 0.009 16 0 "[ . 1 . 2]"
1 12 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 TYR 0.001 0.001 13 0 "[ . 1 . 2]"
1 14 GLY 0.000 0.000 19 0 "[ . 1 . 2]"
1 15 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ASN 0.004 0.002 18 0 "[ . 1 . 2]"
1 17 GLU 0.013 0.009 20 0 "[ . 1 . 2]"
1 18 CYS 0.001 0.001 19 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 THR 0.000 0.000 6 0 "[ . 1 . 2]"
1 22 PHE 0.000 0.000 16 0 "[ . 1 . 2]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLN 0.029 0.016 20 0 "[ . 1 . 2]"
1 25 LYS 0.005 0.005 13 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ILE 0.039 0.016 20 0 "[ . 1 . 2]"
1 28 LEU 0.003 0.001 13 0 "[ . 1 . 2]"
1 29 SER 0.000 0.000 19 0 "[ . 1 . 2]"
1 30 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 HIS 0.001 0.001 16 0 "[ . 1 . 2]"
1 32 GLN 0.000 0.000 8 0 "[ . 1 . 2]"
1 33 ARG 0.000 0.000 8 0 "[ . 1 . 2]"
1 34 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 HIS 0.015 0.009 20 0 "[ . 1 . 2]"
1 36 THR 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]"
1 40 PRO 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 25 LYS H 1 27 ILE H . . 4.690 4.302 4.058 4.568 . 0 0 "[ . 1 . 2]" 2
2 1 14 GLY H 1 15 CYS H . . 4.440 4.191 3.746 4.424 . 0 0 "[ . 1 . 2]" 2
3 1 15 CYS H 1 20 LYS H . . 4.490 3.791 3.189 4.487 . 0 0 "[ . 1 . 2]" 2
4 1 15 CYS H 1 22 PHE QE . . 4.420 3.467 2.705 4.284 . 0 0 "[ . 1 . 2]" 2
5 1 15 CYS H 1 21 THR HA . . 3.850 3.019 2.745 3.289 . 0 0 "[ . 1 . 2]" 2
6 1 15 CYS H 1 15 CYS HB3 . . 3.130 2.628 2.457 2.833 . 0 0 "[ . 1 . 2]" 2
7 1 24 GLN QB 1 27 ILE H . . 4.240 3.834 3.626 4.017 . 0 0 "[ . 1 . 2]" 2
8 1 24 GLN HG2 1 27 ILE H . . 3.970 3.209 1.977 3.970 0.000 16 0 "[ . 1 . 2]" 2
9 1 27 ILE H 1 27 ILE HB . . 3.130 2.552 2.493 2.620 . 0 0 "[ . 1 . 2]" 2
10 1 27 ILE H 1 27 ILE HG13 . . 3.150 2.165 2.053 2.316 . 0 0 "[ . 1 . 2]" 2
11 1 39 LYS H 1 39 LYS QG . . 4.520 3.141 1.895 4.240 . 0 0 "[ . 1 . 2]" 2
12 1 15 CYS H 1 20 LYS QB . . 4.850 3.958 3.403 4.251 . 0 0 "[ . 1 . 2]" 2
13 1 27 ILE H 1 27 ILE HG12 . . 3.590 3.468 3.321 3.590 . 1 0 "[ . 1 . 2]" 2
14 1 38 GLU HA 1 39 LYS H . . 3.280 2.432 2.141 3.272 . 0 0 "[ . 1 . 2]" 2
15 1 22 PHE HB3 1 27 ILE H . . 4.920 4.521 4.145 4.764 . 0 0 "[ . 1 . 2]" 2
16 1 29 SER H 1 30 ALA H . . 3.340 3.084 2.840 3.209 . 0 0 "[ . 1 . 2]" 2
17 1 30 ALA H 1 31 HIS H . . 3.200 2.735 2.599 2.841 . 0 0 "[ . 1 . 2]" 2
18 1 29 SER QB 1 30 ALA H . . 3.280 2.301 2.078 3.264 . 0 0 "[ . 1 . 2]" 2
19 1 30 ALA H 1 30 ALA MB . . 2.880 2.099 2.031 2.209 . 0 0 "[ . 1 . 2]" 2
20 1 19 GLY H 1 20 LYS H . . 3.630 2.053 1.849 2.480 . 0 0 "[ . 1 . 2]" 2
21 1 20 LYS H 1 21 THR H . . 4.750 4.536 4.460 4.620 . 0 0 "[ . 1 . 2]" 2
22 1 15 CYS HB3 1 20 LYS H . . 3.510 2.327 1.901 3.014 . 0 0 "[ . 1 . 2]" 2
23 1 20 LYS H 1 20 LYS HG3 . . 4.190 2.970 2.433 3.347 . 0 0 "[ . 1 . 2]" 2
24 1 20 LYS H 1 20 LYS QB . . 3.050 2.298 2.210 2.481 . 0 0 "[ . 1 . 2]" 2
25 1 18 CYS HA 1 20 LYS H . . 5.110 5.038 4.766 5.110 . 0 0 "[ . 1 . 2]" 2
26 1 28 LEU H 1 29 SER H . . 3.180 2.896 2.798 2.977 . 0 0 "[ . 1 . 2]" 2
27 1 27 ILE H 1 28 LEU H . . 3.030 2.572 2.436 2.706 . 0 0 "[ . 1 . 2]" 2
28 1 22 PHE HB3 1 28 LEU H . . 3.910 3.286 2.952 3.535 . 0 0 "[ . 1 . 2]" 2
29 1 22 PHE HB2 1 28 LEU H . . 4.230 3.278 2.913 3.662 . 0 0 "[ . 1 . 2]" 2
30 1 28 LEU H 1 28 LEU HB3 . . 3.040 2.351 2.232 2.464 . 0 0 "[ . 1 . 2]" 2
31 1 27 ILE HB 1 28 LEU H . . 3.340 2.360 2.170 2.572 . 0 0 "[ . 1 . 2]" 2
32 1 28 LEU H 1 28 LEU HB2 . . 3.270 2.675 2.560 2.814 . 0 0 "[ . 1 . 2]" 2
33 1 27 ILE MG 1 28 LEU H . . 3.580 3.342 3.143 3.579 . 0 0 "[ . 1 . 2]" 2
34 1 25 LYS HA 1 28 LEU H . . 3.780 3.096 2.939 3.279 . 0 0 "[ . 1 . 2]" 2
35 1 10 GLU HA 1 11 LYS H . . 3.560 2.767 2.140 3.569 0.009 16 0 "[ . 1 . 2]" 2
36 1 17 GLU H 1 18 CYS HA . . 5.500 4.911 4.491 5.488 . 0 0 "[ . 1 . 2]" 2
37 1 15 CYS HB3 1 17 GLU H . . 4.640 3.773 3.285 4.545 . 0 0 "[ . 1 . 2]" 2
38 1 16 ASN QB 1 17 GLU H . . 3.920 3.407 2.675 3.883 . 0 0 "[ . 1 . 2]" 2
39 1 17 GLU H 1 17 GLU HG3 . . 4.260 3.836 3.058 4.145 . 0 0 "[ . 1 . 2]" 2
40 1 17 GLU H 1 17 GLU HG2 . . 4.260 3.122 1.952 4.254 . 0 0 "[ . 1 . 2]" 2
41 1 17 GLU H 1 17 GLU QB . . 2.970 2.516 2.183 2.704 . 0 0 "[ . 1 . 2]" 2
42 1 30 ALA H 1 32 GLN H . . 4.970 4.073 3.913 4.438 . 0 0 "[ . 1 . 2]" 2
43 1 29 SER HA 1 32 GLN H . . 3.940 3.577 3.401 3.755 . 0 0 "[ . 1 . 2]" 2
44 1 31 HIS HB3 1 32 GLN H . . 3.550 2.967 2.407 3.237 . 0 0 "[ . 1 . 2]" 2
45 1 32 GLN H 1 32 GLN QG . . 3.190 2.761 2.459 2.994 . 0 0 "[ . 1 . 2]" 2
46 1 32 GLN H 1 32 GLN HB2 . . 3.300 2.275 2.236 2.361 . 0 0 "[ . 1 . 2]" 2
47 1 38 GLU H 1 38 GLU HG2 . . 5.500 4.110 2.631 5.317 . 0 0 "[ . 1 . 2]" 2
48 1 38 GLU H 1 38 GLU HG3 . . 5.500 3.989 1.905 5.237 . 0 0 "[ . 1 . 2]" 2
49 1 32 GLN H 1 32 GLN HB3 . . 3.790 3.546 3.526 3.578 . 0 0 "[ . 1 . 2]" 2
50 1 32 GLN H 1 33 ARG HB2 . . 5.360 4.594 4.352 4.991 . 0 0 "[ . 1 . 2]" 2
51 1 28 LEU MD1 1 32 GLN H . . 4.290 3.687 3.269 3.957 . 0 0 "[ . 1 . 2]" 2
52 1 35 HIS H 1 35 HIS HD2 . . 4.260 3.972 3.558 4.261 0.001 12 0 "[ . 1 . 2]" 2
53 1 33 ARG HA 1 35 HIS H . . 4.320 3.817 3.488 4.267 . 0 0 "[ . 1 . 2]" 2
54 1 33 ARG HB2 1 35 HIS H . . 5.050 4.869 4.639 5.026 . 0 0 "[ . 1 . 2]" 2
55 1 34 THR MG 1 35 HIS H . . 4.300 2.831 1.977 3.516 . 0 0 "[ . 1 . 2]" 2
56 1 31 HIS H 1 32 GLN H . . 3.290 2.623 2.447 2.748 . 0 0 "[ . 1 . 2]" 2
57 1 31 HIS H 1 33 ARG H . . 4.370 4.080 3.961 4.215 . 0 0 "[ . 1 . 2]" 2
58 1 31 HIS H 1 31 HIS HD2 . . 5.500 4.837 4.611 5.017 . 0 0 "[ . 1 . 2]" 2
59 1 28 LEU HA 1 31 HIS H . . 3.860 3.322 3.184 3.454 . 0 0 "[ . 1 . 2]" 2
60 1 31 HIS H 1 31 HIS HB3 . . 2.990 2.342 2.248 2.448 . 0 0 "[ . 1 . 2]" 2
61 1 13 TYR H 1 13 TYR HB2 . . 3.370 2.598 2.484 2.710 . 0 0 "[ . 1 . 2]" 2
62 1 31 HIS H 1 33 ARG HB2 . . 5.500 5.235 5.086 5.469 . 0 0 "[ . 1 . 2]" 2
63 1 30 ALA MB 1 31 HIS H . . 3.390 2.665 2.540 2.844 . 0 0 "[ . 1 . 2]" 2
64 1 27 ILE MG 1 31 HIS H . . 4.540 4.059 3.697 4.229 . 0 0 "[ . 1 . 2]" 2
65 1 13 TYR H 1 22 PHE H . . 3.620 3.582 3.422 3.620 . 0 0 "[ . 1 . 2]" 2
66 1 13 TYR H 1 13 TYR QD . . 3.500 2.321 1.993 2.563 . 0 0 "[ . 1 . 2]" 2
67 1 13 TYR H 1 13 TYR QE . . 4.590 4.372 4.108 4.588 . 0 0 "[ . 1 . 2]" 2
68 1 12 PRO HA 1 13 TYR H . . 3.480 3.368 3.298 3.465 . 0 0 "[ . 1 . 2]" 2
69 1 12 PRO HD2 1 13 TYR H . . 3.760 2.882 2.701 3.028 . 0 0 "[ . 1 . 2]" 2
70 1 12 PRO HB2 1 13 TYR H . . 4.550 3.823 3.582 3.965 . 0 0 "[ . 1 . 2]" 2
71 1 12 PRO HG2 1 13 TYR H . . 4.100 3.098 2.705 3.347 . 0 0 "[ . 1 . 2]" 2
72 1 12 PRO HB3 1 13 TYR H . . 4.550 4.424 4.285 4.504 . 0 0 "[ . 1 . 2]" 2
73 1 13 TYR H 1 21 THR HA . . 5.290 5.136 4.992 5.290 . 0 0 "[ . 1 . 2]" 2
74 1 13 TYR H 1 13 TYR HB3 . . 3.760 3.710 3.641 3.758 . 0 0 "[ . 1 . 2]" 2
75 1 32 GLN H 1 33 ARG H . . 3.220 2.441 2.280 2.834 . 0 0 "[ . 1 . 2]" 2
76 1 30 ALA HA 1 33 ARG H . . 4.130 3.354 3.090 3.779 . 0 0 "[ . 1 . 2]" 2
77 1 33 ARG H 1 33 ARG QD . . 4.470 4.063 3.579 4.470 0.000 13 0 "[ . 1 . 2]" 2
78 1 32 GLN HB2 1 33 ARG H . . 3.860 3.035 2.833 3.259 . 0 0 "[ . 1 . 2]" 2
79 1 32 GLN HB3 1 33 ARG H . . 4.200 3.705 3.472 3.880 . 0 0 "[ . 1 . 2]" 2
80 1 33 ARG H 1 33 ARG HB2 . . 2.900 2.450 2.298 2.582 . 0 0 "[ . 1 . 2]" 2
81 1 33 ARG H 1 33 ARG HG3 . . 3.720 2.716 2.257 3.362 . 0 0 "[ . 1 . 2]" 2
82 1 30 ALA MB 1 33 ARG H . . 5.320 4.441 4.293 4.683 . 0 0 "[ . 1 . 2]" 2
83 1 33 ARG H 1 34 THR MG . . 4.710 4.100 3.855 4.279 . 0 0 "[ . 1 . 2]" 2
84 1 15 CYS H 1 22 PHE H . . 5.080 4.869 4.515 5.057 . 0 0 "[ . 1 . 2]" 2
85 1 22 PHE H 1 22 PHE QD . . 3.300 2.878 2.710 3.097 . 0 0 "[ . 1 . 2]" 2
86 1 13 TYR QD 1 22 PHE H . . 5.010 4.410 4.049 4.874 . 0 0 "[ . 1 . 2]" 2
87 1 22 PHE H 1 22 PHE HB2 . . 3.470 2.897 2.715 3.034 . 0 0 "[ . 1 . 2]" 2
88 1 22 PHE H 1 22 PHE QE . . 5.010 4.907 4.727 5.009 . 0 0 "[ . 1 . 2]" 2
89 1 21 THR HA 1 22 PHE H . . 2.910 2.373 2.257 2.479 . 0 0 "[ . 1 . 2]" 2
90 1 22 PHE H 1 22 PHE HB3 . . 4.010 3.919 3.822 3.974 . 0 0 "[ . 1 . 2]" 2
91 1 13 TYR HB3 1 22 PHE H . . 4.820 4.329 3.829 4.751 . 0 0 "[ . 1 . 2]" 2
92 1 21 THR MG 1 22 PHE H . . 3.810 3.626 3.421 3.751 . 0 0 "[ . 1 . 2]" 2
93 1 24 GLN H 1 25 LYS H . . 5.420 4.450 4.419 4.486 . 0 0 "[ . 1 . 2]" 2
94 1 22 PHE H 1 24 GLN H . . 5.450 5.438 5.382 5.450 0.000 19 0 "[ . 1 . 2]" 2
95 1 24 GLN H 1 27 ILE H . . 4.510 4.345 4.123 4.507 . 0 0 "[ . 1 . 2]" 2
96 1 23 SER HB2 1 24 GLN H . . 4.610 3.540 2.633 3.989 . 0 0 "[ . 1 . 2]" 2
97 1 23 SER HB3 1 24 GLN H . . 4.610 3.060 2.453 3.934 . 0 0 "[ . 1 . 2]" 2
98 1 22 PHE HB3 1 24 GLN H . . 3.510 3.081 2.893 3.301 . 0 0 "[ . 1 . 2]" 2
99 1 24 GLN H 1 24 GLN QB . . 3.860 2.977 2.901 3.114 . 0 0 "[ . 1 . 2]" 2
100 1 24 GLN H 1 24 GLN HG2 . . 4.250 2.303 1.971 2.869 . 0 0 "[ . 1 . 2]" 2
101 1 24 GLN H 1 24 GLN HG3 . . 4.250 3.378 2.878 4.035 . 0 0 "[ . 1 . 2]" 2
102 1 24 GLN H 1 27 ILE MD . . 3.870 2.849 2.327 3.240 . 0 0 "[ . 1 . 2]" 2
103 1 27 ILE H 1 29 SER H . . 4.350 4.138 3.746 4.348 . 0 0 "[ . 1 . 2]" 2
104 1 26 SER HA 1 29 SER H . . 4.270 4.162 3.923 4.269 . 0 0 "[ . 1 . 2]" 2
105 1 29 SER H 1 29 SER QB . . 3.040 2.283 2.143 2.640 . 0 0 "[ . 1 . 2]" 2
106 1 25 LYS HA 1 29 SER H . . 4.290 3.565 3.307 3.888 . 0 0 "[ . 1 . 2]" 2
107 1 28 LEU HB3 1 29 SER H . . 3.290 2.498 2.360 2.854 . 0 0 "[ . 1 . 2]" 2
108 1 28 LEU HG 1 29 SER H . . 3.950 3.164 2.894 3.748 . 0 0 "[ . 1 . 2]" 2
109 1 28 LEU HB2 1 29 SER H . . 4.110 3.889 3.800 4.110 . 0 0 "[ . 1 . 2]" 2
110 1 28 LEU MD1 1 29 SER H . . 5.490 4.213 4.050 4.498 . 0 0 "[ . 1 . 2]" 2
111 1 17 GLU H 1 18 CYS H . . 3.020 2.378 1.868 3.019 . 0 0 "[ . 1 . 2]" 2
112 1 18 CYS H 1 19 GLY H . . 2.790 2.066 1.911 2.297 . 0 0 "[ . 1 . 2]" 2
113 1 15 CYS HB3 1 18 CYS H . . 3.530 3.197 2.891 3.434 . 0 0 "[ . 1 . 2]" 2
114 1 18 CYS H 1 18 CYS HB3 . . 3.700 3.012 2.812 3.155 . 0 0 "[ . 1 . 2]" 2
115 1 17 GLU HG3 1 18 CYS H . . 5.040 4.723 4.123 5.041 0.001 19 0 "[ . 1 . 2]" 2
116 1 17 GLU HG2 1 18 CYS H . . 5.040 4.502 4.120 5.016 . 0 0 "[ . 1 . 2]" 2
117 1 17 GLU QB 1 18 CYS H . . 3.230 2.425 2.099 2.681 . 0 0 "[ . 1 . 2]" 2
118 1 28 LEU HG 1 32 GLN HE22 . . 5.090 3.857 2.826 5.089 . 0 0 "[ . 1 . 2]" 2
119 1 28 LEU HG 1 32 GLN HE21 . . 5.090 2.997 1.915 4.568 . 0 0 "[ . 1 . 2]" 2
120 1 28 LEU MD2 1 32 GLN HE22 . . 4.610 3.332 2.246 4.352 . 0 0 "[ . 1 . 2]" 2
121 1 28 LEU MD1 1 32 GLN HE21 . . 4.350 2.993 1.885 3.932 . 0 0 "[ . 1 . 2]" 2
122 1 28 LEU MD2 1 32 GLN HE21 . . 4.610 3.140 2.225 4.153 . 0 0 "[ . 1 . 2]" 2
123 1 17 GLU H 1 19 GLY H . . 4.120 3.522 2.974 4.120 . 0 0 "[ . 1 . 2]" 2
124 1 18 CYS HB3 1 19 GLY H . . 4.230 3.889 3.811 4.007 . 0 0 "[ . 1 . 2]" 2
125 1 17 GLU QB 1 19 GLY H . . 4.600 4.220 3.985 4.374 . 0 0 "[ . 1 . 2]" 2
126 1 15 CYS H 1 19 GLY H . . 4.920 4.435 3.991 4.889 . 0 0 "[ . 1 . 2]" 2
127 1 16 ASN HA 1 19 GLY H . . 4.990 4.502 3.523 4.983 . 0 0 "[ . 1 . 2]" 2
128 1 15 CYS HB3 1 19 GLY H . . 3.620 2.474 1.901 3.151 . 0 0 "[ . 1 . 2]" 2
129 1 35 HIS HB3 1 36 THR H . . 4.880 3.652 2.884 4.380 . 0 0 "[ . 1 . 2]" 2
130 1 35 HIS HB2 1 36 THR H . . 4.910 3.350 2.393 4.600 . 0 0 "[ . 1 . 2]" 2
131 1 36 THR H 1 36 THR MG . . 4.470 2.492 1.886 3.326 . 0 0 "[ . 1 . 2]" 2
132 1 24 GLN HE22 1 27 ILE MD . . 5.470 3.275 1.888 3.733 . 0 0 "[ . 1 . 2]" 2
133 1 13 TYR H 1 14 GLY H . . 4.740 4.475 4.295 4.569 . 0 0 "[ . 1 . 2]" 2
134 1 13 TYR QD 1 14 GLY H . . 4.580 4.282 3.938 4.576 . 0 0 "[ . 1 . 2]" 2
135 1 13 TYR HA 1 14 GLY H . . 2.900 2.209 2.142 2.328 . 0 0 "[ . 1 . 2]" 2
136 1 13 TYR HB2 1 14 GLY H . . 4.650 3.998 3.661 4.264 . 0 0 "[ . 1 . 2]" 2
137 1 24 GLN QB 1 24 GLN HE22 . . 5.040 3.813 3.259 4.107 . 0 0 "[ . 1 . 2]" 2
138 1 14 GLY H 1 28 LEU MD2 . . 3.880 3.302 2.737 3.813 . 0 0 "[ . 1 . 2]" 2
139 1 24 GLN HE21 1 27 ILE MD . . 5.470 2.695 1.872 3.599 . 0 0 "[ . 1 . 2]" 2
140 1 32 GLN H 1 34 THR H . . 4.670 4.340 4.101 4.570 . 0 0 "[ . 1 . 2]" 2
141 1 34 THR H 1 35 HIS H . . 3.010 2.681 2.380 2.906 . 0 0 "[ . 1 . 2]" 2
142 1 33 ARG HB2 1 34 THR H . . 3.840 2.718 2.430 2.986 . 0 0 "[ . 1 . 2]" 2
143 1 34 THR H 1 34 THR MG . . 3.180 2.154 1.986 2.289 . 0 0 "[ . 1 . 2]" 2
144 1 21 THR H 1 22 PHE H . . 4.890 4.490 4.411 4.568 . 0 0 "[ . 1 . 2]" 2
145 1 20 LYS HA 1 21 THR H . . 2.760 2.346 2.160 2.594 . 0 0 "[ . 1 . 2]" 2
146 1 20 LYS QD 1 21 THR H . . 5.500 4.571 3.571 5.484 . 0 0 "[ . 1 . 2]" 2
147 1 20 LYS QB 1 21 THR H . . 3.170 2.641 2.045 3.165 . 0 0 "[ . 1 . 2]" 2
148 1 21 THR H 1 21 THR MG . . 3.630 2.937 2.553 3.210 . 0 0 "[ . 1 . 2]" 2
149 1 35 HIS H 1 35 HIS HB2 . . 3.180 2.393 2.181 2.619 . 0 0 "[ . 1 . 2]" 2
150 1 35 HIS H 1 36 THR H . . 4.050 2.720 1.943 3.920 . 0 0 "[ . 1 . 2]" 2
151 1 33 ARG H 1 34 THR H . . 3.190 2.798 2.551 2.969 . 0 0 "[ . 1 . 2]" 2
152 1 22 PHE HZ 1 31 HIS HD2 . . 4.750 3.397 2.976 3.880 . 0 0 "[ . 1 . 2]" 2
153 1 15 CYS HA 1 31 HIS HD2 . . 4.850 4.532 4.208 4.848 . 0 0 "[ . 1 . 2]" 2
154 1 31 HIS HD2 1 32 GLN H . . 4.170 3.883 3.413 4.139 . 0 0 "[ . 1 . 2]" 2
155 1 34 THR H 1 35 HIS HD2 . . 5.440 4.678 4.206 5.240 . 0 0 "[ . 1 . 2]" 2
156 1 32 GLN HA 1 35 HIS HD2 . . 3.170 2.041 1.998 2.170 . 0 0 "[ . 1 . 2]" 2
157 1 35 HIS HB2 1 35 HIS HD2 . . 3.380 2.690 2.689 2.692 . 0 0 "[ . 1 . 2]" 2
158 1 31 HIS HB3 1 31 HIS HD2 . . 3.650 2.783 2.734 2.855 . 0 0 "[ . 1 . 2]" 2
159 1 31 HIS HD2 1 32 GLN QG . . 3.510 2.994 2.694 3.306 . 0 0 "[ . 1 . 2]" 2
160 1 32 GLN QG 1 35 HIS HD2 . . 3.850 3.159 2.787 3.696 . 0 0 "[ . 1 . 2]" 2
161 1 17 GLU QB 1 35 HIS HD2 . . 3.770 3.404 2.840 3.760 . 0 0 "[ . 1 . 2]" 2
162 1 24 GLN H 1 27 ILE MG . . 4.980 4.738 4.259 4.976 . 0 0 "[ . 1 . 2]" 2
163 1 22 PHE QE 1 27 ILE MG . . 3.980 2.845 2.512 3.227 . 0 0 "[ . 1 . 2]" 2
164 1 27 ILE H 1 27 ILE MG . . 4.310 3.779 3.766 3.795 . 0 0 "[ . 1 . 2]" 2
165 1 27 ILE MG 1 28 LEU HA . . 4.210 3.501 3.325 3.732 . 0 0 "[ . 1 . 2]" 2
166 1 22 PHE HB2 1 27 ILE MG . . 4.590 4.346 4.146 4.590 . 0 0 "[ . 1 . 2]" 2
167 1 27 ILE HG13 1 27 ILE MG . . 3.650 3.193 3.184 3.203 . 0 0 "[ . 1 . 2]" 2
168 1 29 SER H 1 30 ALA MB . . 4.940 4.613 4.416 4.703 . 0 0 "[ . 1 . 2]" 2
169 1 30 ALA MB 1 31 HIS HA . . 4.450 3.759 3.663 3.848 . 0 0 "[ . 1 . 2]" 2
170 1 30 ALA MB 1 31 HIS HB3 . . 5.300 4.541 4.464 4.711 . 0 0 "[ . 1 . 2]" 2
171 1 30 ALA MB 1 31 HIS HB2 . . 5.030 4.271 4.171 4.358 . 0 0 "[ . 1 . 2]" 2
172 1 30 ALA MB 1 33 ARG HB2 . . 4.830 4.151 3.775 4.462 . 0 0 "[ . 1 . 2]" 2
173 1 27 ILE MG 1 30 ALA MB . . 4.240 3.777 3.478 4.010 . 0 0 "[ . 1 . 2]" 2
174 1 21 THR HB 1 22 PHE H . . 3.290 2.466 2.213 2.778 . 0 0 "[ . 1 . 2]" 2
175 1 13 TYR H 1 21 THR HB . . 4.770 4.421 3.805 4.769 . 0 0 "[ . 1 . 2]" 2
176 1 21 THR H 1 21 THR HB . . 4.180 3.756 3.640 3.861 . 0 0 "[ . 1 . 2]" 2
177 1 21 THR HA 1 21 THR HB . . 2.980 2.499 2.451 2.546 . 0 0 "[ . 1 . 2]" 2
178 1 11 LYS HB3 1 21 THR HB . . 3.870 2.038 1.999 2.172 . 0 0 "[ . 1 . 2]" 2
179 1 22 PHE HB2 1 24 GLN H . . 4.010 3.877 3.735 4.003 . 0 0 "[ . 1 . 2]" 2
180 1 22 PHE HB3 1 27 ILE HB . . 3.730 2.560 1.999 2.804 . 0 0 "[ . 1 . 2]" 2
181 1 22 PHE HB2 1 27 ILE HB . . 4.390 3.747 3.278 4.164 . 0 0 "[ . 1 . 2]" 2
182 1 22 PHE HB3 1 28 LEU HB2 . . 4.230 3.518 3.177 3.851 . 0 0 "[ . 1 . 2]" 2
183 1 22 PHE HB2 1 28 LEU HB2 . . 3.800 2.297 2.119 2.534 . 0 0 "[ . 1 . 2]" 2
184 1 22 PHE HB3 1 27 ILE MG . . 3.490 3.194 2.879 3.451 . 0 0 "[ . 1 . 2]" 2
185 1 22 PHE HB2 1 28 LEU MD1 . . 4.680 3.815 3.506 4.247 . 0 0 "[ . 1 . 2]" 2
186 1 22 PHE HB2 1 28 LEU MD2 . . 4.630 3.715 3.387 4.016 . 0 0 "[ . 1 . 2]" 2
187 1 30 ALA MB 1 33 ARG QD . . 4.830 4.025 3.094 4.830 . 0 0 "[ . 1 . 2]" 2
188 1 20 LYS QE 1 31 HIS HE1 . . 4.970 3.689 2.574 4.623 . 0 0 "[ . 1 . 2]" 2
189 1 34 THR H 1 34 THR HB . . 3.960 2.649 2.511 2.814 . 0 0 "[ . 1 . 2]" 2
190 1 34 THR HB 1 35 HIS H . . 4.720 4.321 3.962 4.572 . 0 0 "[ . 1 . 2]" 2
191 1 20 LYS QB 1 20 LYS QE . . 4.450 3.103 1.968 3.670 . 0 0 "[ . 1 . 2]" 2
192 1 13 TYR QD 1 25 LYS QE . . 5.270 3.956 2.424 5.270 . 0 0 "[ . 1 . 2]" 2
193 1 22 PHE QE 1 28 LEU HB2 . . 5.350 3.891 3.466 4.245 . 0 0 "[ . 1 . 2]" 2
194 1 27 ILE H 1 28 LEU HB3 . . 5.210 4.446 4.321 4.594 . 0 0 "[ . 1 . 2]" 2
195 1 13 TYR QD 1 28 LEU HB3 . . 4.930 4.470 4.210 4.831 . 0 0 "[ . 1 . 2]" 2
196 1 13 TYR QD 1 28 LEU HB2 . . 5.090 4.846 4.571 5.089 . 0 0 "[ . 1 . 2]" 2
197 1 28 LEU HB3 1 29 SER HA . . 5.010 4.397 4.295 4.493 . 0 0 "[ . 1 . 2]" 2
198 1 25 LYS HA 1 28 LEU HB2 . . 4.050 3.469 3.018 3.730 . 0 0 "[ . 1 . 2]" 2
199 1 13 TYR HB2 1 28 LEU HB3 . . 4.260 4.226 4.029 4.259 . 0 0 "[ . 1 . 2]" 2
200 1 22 PHE HB2 1 28 LEU HB3 . . 4.370 3.512 3.196 3.742 . 0 0 "[ . 1 . 2]" 2
201 1 27 ILE HB 1 28 LEU HB3 . . 5.010 4.611 4.471 4.850 . 0 0 "[ . 1 . 2]" 2
202 1 28 LEU HB3 1 28 LEU MD2 . . 3.120 2.239 2.135 2.365 . 0 0 "[ . 1 . 2]" 2
203 1 28 LEU HB2 1 28 LEU MD1 . . 3.290 2.310 2.194 2.402 . 0 0 "[ . 1 . 2]" 2
204 1 22 PHE QD 1 27 ILE MD . . 4.900 3.401 2.940 3.804 . 0 0 "[ . 1 . 2]" 2
205 1 27 ILE H 1 27 ILE MD . . 4.140 3.565 3.430 3.683 . 0 0 "[ . 1 . 2]" 2
206 1 27 ILE HA 1 27 ILE MD . . 3.890 3.863 3.822 3.895 0.005 16 0 "[ . 1 . 2]" 2
207 1 22 PHE HB3 1 27 ILE MD . . 4.670 3.257 2.861 3.650 . 0 0 "[ . 1 . 2]" 2
208 1 24 GLN QB 1 27 ILE MD . . 3.890 3.786 3.534 3.892 0.002 19 0 "[ . 1 . 2]" 2
209 1 24 GLN HG2 1 27 ILE MD . . 4.340 2.102 1.909 2.991 . 0 0 "[ . 1 . 2]" 2
210 1 27 ILE HB 1 27 ILE MD . . 3.390 2.359 2.287 2.445 . 0 0 "[ . 1 . 2]" 2
211 1 13 TYR HB3 1 14 GLY H . . 4.220 3.075 2.632 3.483 . 0 0 "[ . 1 . 2]" 2
212 1 13 TYR HB2 1 22 PHE H . . 4.260 3.017 2.530 3.543 . 0 0 "[ . 1 . 2]" 2
213 1 13 TYR HB3 1 28 LEU HB3 . . 4.160 3.834 3.541 4.134 . 0 0 "[ . 1 . 2]" 2
214 1 13 TYR HB3 1 28 LEU HB2 . . 3.860 3.672 3.416 3.857 . 0 0 "[ . 1 . 2]" 2
215 1 13 TYR HB2 1 28 LEU HB2 . . 4.020 3.657 3.472 3.878 . 0 0 "[ . 1 . 2]" 2
216 1 13 TYR HB3 1 28 LEU MD2 . . 3.070 1.966 1.849 2.165 . 0 0 "[ . 1 . 2]" 2
217 1 13 TYR HB2 1 28 LEU MD2 . . 3.470 3.023 2.783 3.271 . 0 0 "[ . 1 . 2]" 2
218 1 24 GLN H 1 27 ILE HB . . 3.880 3.685 3.208 3.880 0.000 4 0 "[ . 1 . 2]" 2
219 1 24 GLN QB 1 27 ILE HB . . 5.210 4.946 4.759 5.212 0.002 19 0 "[ . 1 . 2]" 2
220 1 13 TYR QE 1 25 LYS H . . 5.200 3.197 2.518 3.561 . 0 0 "[ . 1 . 2]" 2
221 1 12 PRO HD2 1 13 TYR QE . . 4.320 3.404 2.767 3.848 . 0 0 "[ . 1 . 2]" 2
222 1 13 TYR QE 1 25 LYS HA . . 4.660 4.151 3.833 4.634 . 0 0 "[ . 1 . 2]" 2
223 1 13 TYR QE 1 25 LYS QE . . 4.220 3.345 1.996 4.219 . 0 0 "[ . 1 . 2]" 2
224 1 13 TYR QE 1 24 GLN QB . . 5.080 4.191 3.527 5.005 . 0 0 "[ . 1 . 2]" 2
225 1 12 PRO HB2 1 13 TYR QE . . 5.210 4.238 3.875 4.484 . 0 0 "[ . 1 . 2]" 2
226 1 12 PRO HG2 1 13 TYR QE . . 3.800 2.331 2.123 2.513 . 0 0 "[ . 1 . 2]" 2
227 1 13 TYR QE 1 28 LEU MD2 . . 5.500 4.573 3.789 4.921 . 0 0 "[ . 1 . 2]" 2
228 1 12 PRO HG3 1 13 TYR QE . . 4.630 3.326 3.195 3.481 . 0 0 "[ . 1 . 2]" 2
229 1 23 SER HB3 1 27 ILE MD . . 5.010 3.944 2.523 4.986 . 0 0 "[ . 1 . 2]" 2
230 1 23 SER HB2 1 27 ILE MD . . 5.010 4.372 3.259 5.008 . 0 0 "[ . 1 . 2]" 2
231 1 27 ILE HA 1 31 HIS H . . 4.650 4.574 4.333 4.649 . 0 0 "[ . 1 . 2]" 2
232 1 27 ILE HA 1 30 ALA H . . 4.070 3.839 3.526 4.012 . 0 0 "[ . 1 . 2]" 2
233 1 33 ARG HB2 1 34 THR HA . . 4.700 4.500 4.269 4.693 . 0 0 "[ . 1 . 2]" 2
234 1 27 ILE HA 1 27 ILE HG13 . . 3.480 3.021 2.955 3.088 . 0 0 "[ . 1 . 2]" 2
235 1 27 ILE HA 1 30 ALA MB . . 3.360 3.254 3.135 3.357 . 0 0 "[ . 1 . 2]" 2
236 1 34 THR HA 1 34 THR MG . . 3.300 3.197 3.188 3.205 . 0 0 "[ . 1 . 2]" 2
237 1 27 ILE HA 1 27 ILE HG12 . . 3.220 2.602 2.520 2.679 . 0 0 "[ . 1 . 2]" 2
238 1 27 ILE HA 1 27 ILE MG . . 3.100 2.344 2.206 2.448 . 0 0 "[ . 1 . 2]" 2
239 1 12 PRO HA 1 13 TYR QD . . 5.180 4.911 4.654 5.137 . 0 0 "[ . 1 . 2]" 2
240 1 32 GLN QG 1 33 ARG H . . 4.500 4.368 4.278 4.464 . 0 0 "[ . 1 . 2]" 2
241 1 15 CYS HA 1 32 GLN QG . . 4.810 3.780 3.236 4.460 . 0 0 "[ . 1 . 2]" 2
242 1 17 GLU HA 1 17 GLU HG3 . . 4.060 3.453 2.247 3.816 . 0 0 "[ . 1 . 2]" 2
243 1 28 LEU HA 1 32 GLN QG . . 4.860 4.217 3.812 4.557 . 0 0 "[ . 1 . 2]" 2
244 1 32 GLN QG 1 35 HIS HB3 . . 5.390 4.686 4.346 5.390 . 0 0 "[ . 1 . 2]" 2
245 1 31 HIS HB3 1 32 GLN QG . . 4.710 3.811 3.612 4.038 . 0 0 "[ . 1 . 2]" 2
246 1 28 LEU HG 1 32 GLN QG . . 3.650 2.570 2.166 2.882 . 0 0 "[ . 1 . 2]" 2
247 1 28 LEU MD1 1 32 GLN QG . . 3.140 2.035 1.893 2.224 . 0 0 "[ . 1 . 2]" 2
248 1 28 LEU H 1 29 SER QB . . 5.020 4.590 4.398 4.900 . 0 0 "[ . 1 . 2]" 2
249 1 28 LEU HB3 1 29 SER QB . . 4.960 4.349 4.142 4.822 . 0 0 "[ . 1 . 2]" 2
250 1 29 SER QB 1 30 ALA MB . . 4.450 3.705 3.549 4.384 . 0 0 "[ . 1 . 2]" 2
251 1 36 THR HA 1 36 THR MG . . 3.220 2.704 2.196 3.207 . 0 0 "[ . 1 . 2]" 2
252 1 28 LEU MD1 1 29 SER QB . . 5.500 5.340 5.129 5.500 0.000 19 0 "[ . 1 . 2]" 2
253 1 28 LEU MD2 1 29 SER QB . . 5.500 4.871 4.449 5.321 . 0 0 "[ . 1 . 2]" 2
254 1 28 LEU H 1 29 SER HA . . 5.500 5.429 5.345 5.495 . 0 0 "[ . 1 . 2]" 2
255 1 29 SER HA 1 33 ARG H . . 5.500 4.734 4.322 5.018 . 0 0 "[ . 1 . 2]" 2
256 1 29 SER HA 1 32 GLN QG . . 4.060 3.577 3.081 3.927 . 0 0 "[ . 1 . 2]" 2
257 1 29 SER HA 1 32 GLN HB2 . . 3.570 2.811 2.685 2.923 . 0 0 "[ . 1 . 2]" 2
258 1 29 SER HA 1 32 GLN HB3 . . 4.490 4.389 4.259 4.490 . 0 0 "[ . 1 . 2]" 2
259 1 28 LEU HG 1 29 SER HA . . 4.090 3.226 3.022 3.594 . 0 0 "[ . 1 . 2]" 2
260 1 28 LEU MD2 1 29 SER HA . . 5.360 4.373 4.177 4.721 . 0 0 "[ . 1 . 2]" 2
261 1 26 SER HB2 1 27 ILE H . . 5.010 3.693 2.746 4.011 . 0 0 "[ . 1 . 2]" 2
262 1 26 SER HB3 1 27 ILE H . . 5.010 2.940 2.377 4.005 . 0 0 "[ . 1 . 2]" 2
263 1 24 GLN HG3 1 27 ILE H . . 3.970 2.378 1.911 3.549 . 0 0 "[ . 1 . 2]" 2
264 1 24 GLN HG2 1 27 ILE HG12 . . 4.910 3.883 3.499 4.406 . 0 0 "[ . 1 . 2]" 2
265 1 24 GLN HG3 1 27 ILE HG12 . . 4.910 3.865 3.647 4.444 . 0 0 "[ . 1 . 2]" 2
266 1 24 GLN HG3 1 27 ILE MD . . 4.340 2.960 2.333 3.766 . 0 0 "[ . 1 . 2]" 2
267 1 32 GLN HA 1 34 THR H . . 4.320 3.971 3.637 4.263 . 0 0 "[ . 1 . 2]" 2
268 1 32 GLN HA 1 35 HIS H . . 4.560 3.504 2.994 3.992 . 0 0 "[ . 1 . 2]" 2
269 1 31 HIS HD2 1 32 GLN HA . . 3.660 3.472 3.147 3.643 . 0 0 "[ . 1 . 2]" 2
270 1 32 GLN HA 1 32 GLN QG . . 3.020 2.261 2.153 2.455 . 0 0 "[ . 1 . 2]" 2
271 1 28 LEU MD1 1 32 GLN HA . . 4.580 4.132 3.850 4.338 . 0 0 "[ . 1 . 2]" 2
272 1 11 LYS HB3 1 22 PHE H . . 5.200 3.098 2.467 3.533 . 0 0 "[ . 1 . 2]" 2
273 1 11 LYS HB2 1 22 PHE H . . 5.200 4.771 4.091 5.198 . 0 0 "[ . 1 . 2]" 2
274 1 13 TYR QD 1 25 LYS HA . . 4.060 3.567 2.989 3.845 . 0 0 "[ . 1 . 2]" 2
275 1 25 LYS HA 1 27 ILE H . . 4.880 3.916 3.784 4.264 . 0 0 "[ . 1 . 2]" 2
276 1 11 LYS HB2 1 21 THR HB . . 3.870 3.364 2.846 3.683 . 0 0 "[ . 1 . 2]" 2
277 1 11 LYS HB2 1 12 PRO HD2 . . 5.060 4.830 4.804 4.865 . 0 0 "[ . 1 . 2]" 2
278 1 11 LYS HB3 1 12 PRO HD2 . . 5.060 4.512 4.153 4.668 . 0 0 "[ . 1 . 2]" 2
279 1 13 TYR HB2 1 25 LYS HA . . 4.490 3.975 3.213 4.373 . 0 0 "[ . 1 . 2]" 2
280 1 25 LYS HA 1 28 LEU HB3 . . 3.180 2.251 2.104 2.412 . 0 0 "[ . 1 . 2]" 2
281 1 25 LYS HA 1 28 LEU MD2 . . 3.940 3.077 2.781 3.344 . 0 0 "[ . 1 . 2]" 2
282 1 18 CYS HB2 1 19 GLY H . . 4.360 3.683 3.477 3.821 . 0 0 "[ . 1 . 2]" 2
283 1 18 CYS HB2 1 35 HIS HE1 . . 3.840 3.687 3.502 3.838 . 0 0 "[ . 1 . 2]" 2
284 1 18 CYS HB3 1 35 HIS HE1 . . 3.290 2.138 2.000 2.456 . 0 0 "[ . 1 . 2]" 2
285 1 12 PRO HB3 1 13 TYR QD . . 5.280 4.981 4.744 5.267 . 0 0 "[ . 1 . 2]" 2
286 1 9 GLY QA 1 12 PRO HB2 . . 5.150 4.868 4.257 5.149 . 0 0 "[ . 1 . 2]" 2
287 1 9 GLY QA 1 12 PRO HB3 . . 5.150 3.504 2.963 4.176 . 0 0 "[ . 1 . 2]" 2
288 1 17 GLU QB 1 18 CYS HB3 . . 4.610 3.632 3.556 3.712 . 0 0 "[ . 1 . 2]" 2
289 1 17 GLU QB 1 18 CYS HB2 . . 5.120 4.965 4.880 5.031 . 0 0 "[ . 1 . 2]" 2
290 1 18 CYS HB2 1 20 LYS QB . . 5.030 4.724 4.381 4.884 . 0 0 "[ . 1 . 2]" 2
291 1 12 PRO HB3 1 13 TYR QE . . 5.210 5.079 4.850 5.198 . 0 0 "[ . 1 . 2]" 2
292 1 31 HIS HA 1 34 THR H . . 4.350 3.969 3.784 4.121 . 0 0 "[ . 1 . 2]" 2
293 1 31 HIS HA 1 31 HIS HD2 . . 4.750 4.501 4.297 4.633 . 0 0 "[ . 1 . 2]" 2
294 1 28 LEU HA 1 31 HIS HA . . 5.230 5.136 5.041 5.231 0.001 16 0 "[ . 1 . 2]" 2
295 1 31 HIS HA 1 31 HIS HB2 . . 2.910 2.365 2.327 2.429 . 0 0 "[ . 1 . 2]" 2
296 1 31 HIS HA 1 34 THR MG . . 3.320 3.053 2.686 3.320 . 0 0 "[ . 1 . 2]" 2
297 1 27 ILE MG 1 31 HIS HA . . 5.500 5.286 4.961 5.494 . 0 0 "[ . 1 . 2]" 2
298 1 28 LEU MD1 1 31 HIS HA . . 5.500 5.224 5.047 5.392 . 0 0 "[ . 1 . 2]" 2
299 1 28 LEU HA 1 32 GLN H . . 4.440 4.256 3.847 4.440 . 0 0 "[ . 1 . 2]" 2
300 1 22 PHE QD 1 28 LEU HA . . 3.870 3.338 3.164 3.482 . 0 0 "[ . 1 . 2]" 2
301 1 28 LEU HA 1 31 HIS HD2 . . 4.850 4.100 3.688 4.475 . 0 0 "[ . 1 . 2]" 2
302 1 17 GLU HA 1 18 CYS HA . . 5.010 4.553 4.530 4.584 . 0 0 "[ . 1 . 2]" 2
303 1 28 LEU HA 1 29 SER HA . . 4.970 4.918 4.841 4.952 . 0 0 "[ . 1 . 2]" 2
304 1 28 LEU HA 1 29 SER QB . . 5.500 5.226 5.160 5.499 . 0 0 "[ . 1 . 2]" 2
305 1 33 ARG HA 1 33 ARG QD . . 4.080 3.507 2.213 4.080 . 0 0 "[ . 1 . 2]" 2
306 1 28 LEU HA 1 31 HIS HB3 . . 3.180 2.303 2.125 2.489 . 0 0 "[ . 1 . 2]" 2
307 1 16 ASN QB 1 17 GLU HA . . 4.440 4.218 3.863 4.442 0.002 18 0 "[ . 1 . 2]" 2
308 1 28 LEU HA 1 31 HIS HB2 . . 3.570 3.460 3.344 3.569 . 0 0 "[ . 1 . 2]" 2
309 1 32 GLN HB2 1 33 ARG HA . . 5.180 4.544 4.416 4.674 . 0 0 "[ . 1 . 2]" 2
310 1 32 GLN HB3 1 33 ARG HA . . 4.930 4.310 4.155 4.413 . 0 0 "[ . 1 . 2]" 2
311 1 17 GLU HA 1 17 GLU HG2 . . 4.060 2.970 2.486 3.769 . 0 0 "[ . 1 . 2]" 2
312 1 33 ARG HA 1 33 ARG HG3 . . 3.960 3.340 2.897 3.793 . 0 0 "[ . 1 . 2]" 2
313 1 28 LEU HA 1 28 LEU HG . . 3.650 3.298 3.194 3.386 . 0 0 "[ . 1 . 2]" 2
314 1 17 GLU QB 1 18 CYS HA . . 4.830 4.085 3.937 4.237 . 0 0 "[ . 1 . 2]" 2
315 1 20 LYS QB 1 31 HIS HE1 . . 4.560 3.748 3.264 4.442 . 0 0 "[ . 1 . 2]" 2
316 1 28 LEU HA 1 28 LEU MD1 . . 2.960 2.248 2.066 2.431 . 0 0 "[ . 1 . 2]" 2
317 1 27 ILE H 1 28 LEU HA . . 5.340 5.171 5.081 5.278 . 0 0 "[ . 1 . 2]" 2
318 1 27 ILE HB 1 28 LEU HA . . 5.330 4.121 4.008 4.196 . 0 0 "[ . 1 . 2]" 2
319 1 20 LYS HA 1 22 PHE QE . . 5.130 4.914 4.633 5.130 . 0 0 "[ . 1 . 2]" 2
320 1 20 LYS HA 1 21 THR HA . . 4.940 4.428 4.370 4.519 . 0 0 "[ . 1 . 2]" 2
321 1 20 LYS HA 1 20 LYS HG3 . . 3.540 2.931 2.541 3.124 . 0 0 "[ . 1 . 2]" 2
322 1 20 LYS HA 1 20 LYS HG2 . . 3.540 2.388 2.193 2.733 . 0 0 "[ . 1 . 2]" 2
323 1 20 LYS HA 1 21 THR MG . . 4.100 3.675 3.431 3.896 . 0 0 "[ . 1 . 2]" 2
324 1 15 CYS H 1 15 CYS HB2 . . 3.260 2.482 2.288 2.700 . 0 0 "[ . 1 . 2]" 2
325 1 15 CYS HB2 1 19 GLY H . . 4.880 4.199 3.618 4.823 . 0 0 "[ . 1 . 2]" 2
326 1 15 CYS HB2 1 20 LYS H . . 4.120 3.749 3.375 4.108 . 0 0 "[ . 1 . 2]" 2
327 1 15 CYS HB2 1 18 CYS H . . 4.880 4.553 4.302 4.747 . 0 0 "[ . 1 . 2]" 2
328 1 15 CYS HB3 1 22 PHE QD . . 5.330 5.020 4.521 5.329 . 0 0 "[ . 1 . 2]" 2
329 1 15 CYS HB2 1 22 PHE QD . . 4.530 3.750 3.471 3.977 . 0 0 "[ . 1 . 2]" 2
330 1 15 CYS HB2 1 31 HIS HD2 . . 3.170 2.855 2.516 3.076 . 0 0 "[ . 1 . 2]" 2
331 1 15 CYS HB3 1 31 HIS HD2 . . 4.150 3.935 3.401 4.149 . 0 0 "[ . 1 . 2]" 2
332 1 15 CYS HB3 1 20 LYS QB . . 4.090 2.874 2.325 3.262 . 0 0 "[ . 1 . 2]" 2
333 1 15 CYS HB2 1 20 LYS QB . . 4.270 3.255 2.878 3.883 . 0 0 "[ . 1 . 2]" 2
334 1 33 ARG HB3 1 34 THR MG . . 5.260 5.166 4.994 5.257 . 0 0 "[ . 1 . 2]" 2
335 1 15 CYS HB3 1 28 LEU MD1 . . 3.810 3.568 3.254 3.807 . 0 0 "[ . 1 . 2]" 2
336 1 33 ARG HB3 1 34 THR H . . 4.730 3.604 3.405 3.890 . 0 0 "[ . 1 . 2]" 2
337 1 33 ARG H 1 33 ARG HB3 . . 3.650 3.582 3.552 3.601 . 0 0 "[ . 1 . 2]" 2
338 1 30 ALA HA 1 33 ARG HB3 . . 5.290 4.516 4.057 5.019 . 0 0 "[ . 1 . 2]" 2
339 1 33 ARG HB3 1 34 THR HB . . 5.500 4.897 4.651 5.111 . 0 0 "[ . 1 . 2]" 2
340 1 33 ARG HB3 1 33 ARG QD . . 3.830 2.350 2.174 2.690 . 0 0 "[ . 1 . 2]" 2
341 1 33 ARG HB2 1 33 ARG QD . . 3.790 2.825 2.246 3.457 . 0 0 "[ . 1 . 2]" 2
342 1 20 LYS QD 1 31 HIS HE1 . . 3.620 2.289 1.969 3.069 . 0 0 "[ . 1 . 2]" 2
343 1 20 LYS HA 1 20 LYS QD . . 4.270 3.974 3.747 4.202 . 0 0 "[ . 1 . 2]" 2
344 1 20 LYS QB 1 20 LYS QD . . 3.170 2.150 2.065 2.276 . 0 0 "[ . 1 . 2]" 2
345 1 24 GLN H 1 27 ILE HG13 . . 5.060 4.102 3.631 4.508 . 0 0 "[ . 1 . 2]" 2
346 1 35 HIS H 1 35 HIS HB3 . . 3.800 3.603 3.491 3.739 . 0 0 "[ . 1 . 2]" 2
347 1 35 HIS HB3 1 35 HIS HD2 . . 3.700 3.680 3.629 3.702 0.002 5 0 "[ . 1 . 2]" 2
348 1 35 HIS HB3 1 36 THR HA . . 5.240 4.312 3.953 4.704 . 0 0 "[ . 1 . 2]" 2
349 1 32 GLN HA 1 35 HIS HB3 . . 4.820 4.021 3.867 4.289 . 0 0 "[ . 1 . 2]" 2
350 1 32 GLN HA 1 35 HIS HB2 . . 4.580 2.448 2.277 2.719 . 0 0 "[ . 1 . 2]" 2
351 1 17 GLU HG3 1 35 HIS HB3 . . 5.040 2.700 2.002 4.404 . 0 0 "[ . 1 . 2]" 2
352 1 17 GLU HG3 1 35 HIS HB2 . . 5.320 3.412 2.269 5.329 0.009 20 0 "[ . 1 . 2]" 2
353 1 17 GLU HG2 1 35 HIS HB2 . . 5.320 4.373 3.086 5.313 . 0 0 "[ . 1 . 2]" 2
354 1 17 GLU HG2 1 35 HIS HB3 . . 5.040 3.615 2.026 4.981 . 0 0 "[ . 1 . 2]" 2
355 1 17 GLU QB 1 35 HIS HB3 . . 4.790 2.895 2.120 3.418 . 0 0 "[ . 1 . 2]" 2
356 1 17 GLU QB 1 35 HIS HB2 . . 5.230 3.761 3.053 4.196 . 0 0 "[ . 1 . 2]" 2
357 1 35 HIS HB3 1 36 THR MG . . 4.960 4.376 3.256 4.910 . 0 0 "[ . 1 . 2]" 2
358 1 27 ILE HG12 1 28 LEU H . . 5.160 4.866 4.753 4.971 . 0 0 "[ . 1 . 2]" 2
359 1 27 ILE HG13 1 28 LEU H . . 4.940 4.066 3.901 4.176 . 0 0 "[ . 1 . 2]" 2
360 1 24 GLN QB 1 27 ILE HG13 . . 4.400 3.976 3.805 4.051 . 0 0 "[ . 1 . 2]" 2
361 1 24 GLN QB 1 27 ILE HG12 . . 5.500 5.467 5.346 5.516 0.016 20 0 "[ . 1 . 2]" 2
362 1 32 GLN HB2 1 33 ARG HB2 . . 5.500 5.427 5.220 5.500 0.000 8 0 "[ . 1 . 2]" 2
363 1 28 LEU MD1 1 32 GLN HB3 . . 4.960 4.661 4.373 4.864 . 0 0 "[ . 1 . 2]" 2
364 1 32 GLN HB2 1 34 THR H . . 5.500 5.321 5.042 5.483 . 0 0 "[ . 1 . 2]" 2
365 1 31 HIS HD2 1 32 GLN HB2 . . 5.350 5.008 4.588 5.218 . 0 0 "[ . 1 . 2]" 2
366 1 31 HIS HD2 1 32 GLN HB3 . . 5.500 5.391 5.041 5.499 . 0 0 "[ . 1 . 2]" 2
367 1 32 GLN HB3 1 35 HIS HD2 . . 5.090 4.470 4.314 4.587 . 0 0 "[ . 1 . 2]" 2
368 1 29 SER QB 1 32 GLN HB2 . . 5.350 4.685 4.382 4.864 . 0 0 "[ . 1 . 2]" 2
369 1 28 LEU HG 1 32 GLN HB2 . . 5.280 4.018 3.644 4.635 . 0 0 "[ . 1 . 2]" 2
370 1 28 LEU MD1 1 32 GLN HB2 . . 4.730 4.055 3.800 4.297 . 0 0 "[ . 1 . 2]" 2
371 1 30 ALA HA 1 32 GLN H . . 5.030 4.049 3.763 4.758 . 0 0 "[ . 1 . 2]" 2
372 1 29 SER HA 1 30 ALA HA . . 5.210 4.787 4.760 4.815 . 0 0 "[ . 1 . 2]" 2
373 1 30 ALA HA 1 33 ARG QD . . 3.890 3.239 2.003 3.889 . 0 0 "[ . 1 . 2]" 2
374 1 30 ALA HA 1 33 ARG HB2 . . 4.530 3.293 2.598 3.862 . 0 0 "[ . 1 . 2]" 2
375 1 30 ALA HA 1 33 ARG HG3 . . 4.390 2.217 2.001 2.537 . 0 0 "[ . 1 . 2]" 2
376 1 33 ARG H 1 33 ARG HG2 . . 3.720 2.980 2.034 3.566 . 0 0 "[ . 1 . 2]" 2
377 1 28 LEU H 1 28 LEU HG . . 5.370 4.371 4.251 4.458 . 0 0 "[ . 1 . 2]" 2
378 1 33 ARG HA 1 33 ARG HG2 . . 3.960 2.468 2.267 2.844 . 0 0 "[ . 1 . 2]" 2
379 1 30 ALA HA 1 33 ARG HG2 . . 4.390 3.492 2.338 4.246 . 0 0 "[ . 1 . 2]" 2
380 1 25 LYS HA 1 28 LEU HG . . 4.950 4.469 4.251 4.751 . 0 0 "[ . 1 . 2]" 2
381 1 13 TYR HB3 1 28 LEU HG . . 4.890 4.766 4.590 4.891 0.001 13 0 "[ . 1 . 2]" 2
382 1 22 PHE HB2 1 28 LEU HG . . 5.500 5.282 5.088 5.500 . 0 0 "[ . 1 . 2]" 2
383 1 31 HIS HB2 1 32 GLN H . . 4.400 4.161 3.807 4.320 . 0 0 "[ . 1 . 2]" 2
384 1 31 HIS H 1 31 HIS HB2 . . 3.320 2.751 2.635 2.884 . 0 0 "[ . 1 . 2]" 2
385 1 22 PHE QD 1 31 HIS HB3 . . 4.730 4.519 4.341 4.730 0.000 16 0 "[ . 1 . 2]" 2
386 1 22 PHE QD 1 31 HIS HB2 . . 4.860 4.648 4.446 4.811 . 0 0 "[ . 1 . 2]" 2
387 1 31 HIS HB2 1 34 THR MG . . 4.890 4.711 4.326 4.879 . 0 0 "[ . 1 . 2]" 2
388 1 27 ILE MG 1 31 HIS HB2 . . 4.320 3.708 3.231 3.979 . 0 0 "[ . 1 . 2]" 2
389 1 28 LEU MD1 1 31 HIS HB2 . . 4.780 4.164 3.995 4.490 . 0 0 "[ . 1 . 2]" 2
390 1 28 LEU MD1 1 31 HIS HB3 . . 3.890 2.768 2.628 3.042 . 0 0 "[ . 1 . 2]" 2
391 1 11 LYS HA 1 13 TYR H . . 4.970 3.065 2.983 3.170 . 0 0 "[ . 1 . 2]" 2
392 1 11 LYS HA 1 23 SER HA . . 3.440 2.078 2.000 2.256 . 0 0 "[ . 1 . 2]" 2
393 1 11 LYS HA 1 11 LYS HG3 . . 4.020 2.811 2.179 3.816 . 0 0 "[ . 1 . 2]" 2
394 1 11 LYS HA 1 11 LYS HG2 . . 4.020 3.004 2.334 3.555 . 0 0 "[ . 1 . 2]" 2
395 1 28 LEU MD2 1 29 SER H . . 4.870 3.899 3.657 4.376 . 0 0 "[ . 1 . 2]" 2
396 1 20 LYS H 1 20 LYS HG2 . . 4.190 3.923 3.295 4.177 . 0 0 "[ . 1 . 2]" 2
397 1 20 LYS HG2 1 21 THR H . . 5.030 3.698 3.329 4.100 . 0 0 "[ . 1 . 2]" 2
398 1 20 LYS HG3 1 21 THR H . . 5.030 4.722 4.414 5.017 . 0 0 "[ . 1 . 2]" 2
399 1 22 PHE QD 1 28 LEU MD2 . . 4.440 3.328 2.946 3.577 . 0 0 "[ . 1 . 2]" 2
400 1 13 TYR HA 1 28 LEU MD2 . . 3.900 3.760 3.452 3.892 . 0 0 "[ . 1 . 2]" 2
401 1 28 LEU HA 1 28 LEU MD2 . . 4.400 3.956 3.904 3.992 . 0 0 "[ . 1 . 2]" 2
402 1 28 LEU MD2 1 32 GLN QG . . 4.230 3.550 3.298 3.769 . 0 0 "[ . 1 . 2]" 2
403 1 28 LEU HB2 1 28 LEU MD2 . . 3.470 2.421 2.308 2.507 . 0 0 "[ . 1 . 2]" 2
404 1 12 PRO HG3 1 13 TYR H . . 5.070 4.428 4.131 4.618 . 0 0 "[ . 1 . 2]" 2
405 1 12 PRO HG2 1 13 TYR HA . . 5.270 4.593 4.423 4.702 . 0 0 "[ . 1 . 2]" 2
406 1 12 PRO HG2 1 23 SER HA . . 5.500 5.017 4.297 5.478 . 0 0 "[ . 1 . 2]" 2
407 1 11 LYS HA 1 12 PRO HG2 . . 4.960 4.320 4.161 4.413 . 0 0 "[ . 1 . 2]" 2
408 1 11 LYS HA 1 12 PRO HG3 . . 5.140 4.825 4.565 4.961 . 0 0 "[ . 1 . 2]" 2
409 1 13 TYR QE 1 25 LYS HG2 . . 5.080 4.588 3.678 5.063 . 0 0 "[ . 1 . 2]" 2
410 1 13 TYR QE 1 25 LYS HG3 . . 5.080 4.493 3.555 5.024 . 0 0 "[ . 1 . 2]" 2
411 1 13 TYR HA 1 13 TYR QD . . 3.280 3.066 2.930 3.191 . 0 0 "[ . 1 . 2]" 2
412 1 11 LYS HA 1 13 TYR QD . . 5.050 3.617 3.060 4.046 . 0 0 "[ . 1 . 2]" 2
413 1 12 PRO HD2 1 13 TYR QD . . 3.760 2.570 2.304 2.808 . 0 0 "[ . 1 . 2]" 2
414 1 12 PRO HB2 1 13 TYR QD . . 5.280 4.128 3.867 4.420 . 0 0 "[ . 1 . 2]" 2
415 1 12 PRO HG2 1 13 TYR QD . . 3.790 2.406 2.017 2.879 . 0 0 "[ . 1 . 2]" 2
416 1 13 TYR QD 1 28 LEU MD2 . . 3.460 2.917 2.244 3.221 . 0 0 "[ . 1 . 2]" 2
417 1 15 CYS H 1 22 PHE QD . . 4.820 3.630 3.194 4.154 . 0 0 "[ . 1 . 2]" 2
418 1 21 THR HA 1 22 PHE QD . . 3.710 2.929 2.706 3.166 . 0 0 "[ . 1 . 2]" 2
419 1 15 CYS HA 1 22 PHE QD . . 5.430 5.017 4.813 5.272 . 0 0 "[ . 1 . 2]" 2
420 1 21 THR HB 1 22 PHE QD . . 4.960 4.715 4.488 4.939 . 0 0 "[ . 1 . 2]" 2
421 1 13 TYR HB3 1 22 PHE QD . . 5.010 4.275 3.833 4.815 . 0 0 "[ . 1 . 2]" 2
422 1 13 TYR HB2 1 22 PHE QD . . 4.420 3.823 3.312 4.340 . 0 0 "[ . 1 . 2]" 2
423 1 22 PHE QD 1 28 LEU HB3 . . 4.450 4.105 3.725 4.447 . 0 0 "[ . 1 . 2]" 2
424 1 22 PHE QD 1 27 ILE HB . . 4.360 3.004 2.600 3.323 . 0 0 "[ . 1 . 2]" 2
425 1 22 PHE QD 1 28 LEU HG . . 4.880 4.684 4.350 4.879 . 0 0 "[ . 1 . 2]" 2
426 1 22 PHE QD 1 28 LEU HB2 . . 3.550 2.480 2.038 2.839 . 0 0 "[ . 1 . 2]" 2
427 1 22 PHE QD 1 27 ILE MG . . 2.880 1.979 1.820 2.242 . 0 0 "[ . 1 . 2]" 2
428 1 39 LYS HA 1 40 PRO HD2 . . 3.270 2.251 2.000 2.439 . 0 0 "[ . 1 . 2]" 2
429 1 39 LYS HA 1 40 PRO HD3 . . 3.270 2.292 2.254 2.786 . 0 0 "[ . 1 . 2]" 2
430 1 12 PRO HD3 1 13 TYR H . . 4.320 3.967 3.871 4.043 . 0 0 "[ . 1 . 2]" 2
431 1 12 PRO HD3 1 13 TYR QD . . 4.410 4.178 3.940 4.400 . 0 0 "[ . 1 . 2]" 2
432 1 12 PRO HD3 1 13 TYR QE . . 5.160 4.554 4.110 4.891 . 0 0 "[ . 1 . 2]" 2
433 1 12 PRO HD3 1 23 SER HA . . 4.190 3.934 3.140 4.189 . 0 0 "[ . 1 . 2]" 2
434 1 12 PRO HD2 1 23 SER HA . . 3.470 2.886 2.126 3.261 . 0 0 "[ . 1 . 2]" 2
435 1 11 LYS HA 1 12 PRO HD3 . . 3.400 3.098 2.788 3.253 . 0 0 "[ . 1 . 2]" 2
436 1 11 LYS HA 1 12 PRO HD2 . . 3.050 2.233 2.001 2.362 . 0 0 "[ . 1 . 2]" 2
437 1 15 CYS H 1 28 LEU MD1 . . 4.040 3.056 2.637 3.506 . 0 0 "[ . 1 . 2]" 2
438 1 14 GLY H 1 28 LEU MD1 . . 5.090 4.576 4.092 5.090 0.000 19 0 "[ . 1 . 2]" 2
439 1 28 LEU MD1 1 31 HIS H . . 4.730 4.279 4.049 4.577 . 0 0 "[ . 1 . 2]" 2
440 1 28 LEU MD1 1 32 GLN HE22 . . 4.350 3.919 3.130 4.329 . 0 0 "[ . 1 . 2]" 2
441 1 22 PHE QD 1 28 LEU MD1 . . 3.180 2.326 2.010 2.799 . 0 0 "[ . 1 . 2]" 2
442 1 28 LEU MD1 1 31 HIS HD2 . . 3.260 2.438 2.040 2.809 . 0 0 "[ . 1 . 2]" 2
443 1 15 CYS HA 1 28 LEU MD1 . . 3.340 2.426 1.963 2.959 . 0 0 "[ . 1 . 2]" 2
444 1 28 LEU MD1 1 29 SER HA . . 4.680 4.367 4.100 4.643 . 0 0 "[ . 1 . 2]" 2
445 1 13 TYR HB3 1 28 LEU MD1 . . 4.530 4.009 3.708 4.308 . 0 0 "[ . 1 . 2]" 2
446 1 15 CYS HB2 1 28 LEU MD1 . . 3.180 2.195 1.858 2.439 . 0 0 "[ . 1 . 2]" 2
447 1 20 LYS H 1 22 PHE QE . . 5.140 4.465 4.024 5.057 . 0 0 "[ . 1 . 2]" 2
448 1 22 PHE QE 1 31 HIS HE1 . . 5.500 4.678 4.451 5.060 . 0 0 "[ . 1 . 2]" 2
449 1 21 THR HA 1 22 PHE QE . . 4.850 4.039 3.710 4.429 . 0 0 "[ . 1 . 2]" 2
450 1 15 CYS HA 1 22 PHE QE . . 5.330 4.451 4.058 4.932 . 0 0 "[ . 1 . 2]" 2
451 1 15 CYS HB3 1 22 PHE QE . . 4.040 3.429 2.729 4.026 . 0 0 "[ . 1 . 2]" 2
452 1 22 PHE QE 1 28 LEU HA . . 4.200 3.436 3.256 3.677 . 0 0 "[ . 1 . 2]" 2
453 1 22 PHE QE 1 31 HIS HB3 . . 4.440 3.466 3.257 3.632 . 0 0 "[ . 1 . 2]" 2
454 1 15 CYS HB2 1 22 PHE QE . . 3.540 2.245 2.000 2.672 . 0 0 "[ . 1 . 2]" 2
455 1 20 LYS QD 1 22 PHE QE . . 4.320 3.755 3.290 4.219 . 0 0 "[ . 1 . 2]" 2
456 1 20 LYS QB 1 22 PHE QE . . 3.490 2.676 2.333 3.012 . 0 0 "[ . 1 . 2]" 2
457 1 22 PHE QE 1 28 LEU MD1 . . 3.410 2.267 2.033 2.681 . 0 0 "[ . 1 . 2]" 2
458 1 15 CYS H 1 21 THR MG . . 4.060 3.671 2.966 4.017 . 0 0 "[ . 1 . 2]" 2
459 1 21 THR HA 1 21 THR MG . . 3.210 2.264 2.182 2.365 . 0 0 "[ . 1 . 2]" 2
460 1 11 LYS HB2 1 21 THR MG . . 4.480 4.007 3.572 4.441 . 0 0 "[ . 1 . 2]" 2
461 1 11 LYS HB3 1 21 THR MG . . 4.480 3.364 2.856 3.689 . 0 0 "[ . 1 . 2]" 2
462 1 35 HIS HB2 1 36 THR MG . . 4.660 3.943 3.189 4.473 . 0 0 "[ . 1 . 2]" 2
463 1 33 ARG HB2 1 34 THR MG . . 4.410 4.258 4.074 4.408 . 0 0 "[ . 1 . 2]" 2
464 1 22 PHE HZ 1 31 HIS HE1 . . 4.400 3.665 3.418 4.098 . 0 0 "[ . 1 . 2]" 2
465 1 31 HIS HE1 1 34 THR MG . . 5.030 4.234 3.065 4.978 . 0 0 "[ . 1 . 2]" 2
466 1 22 PHE HZ 1 28 LEU HA . . 5.190 4.001 3.683 4.253 . 0 0 "[ . 1 . 2]" 2
467 1 22 PHE HZ 1 31 HIS HB3 . . 4.620 3.256 2.989 3.502 . 0 0 "[ . 1 . 2]" 2
468 1 20 LYS QD 1 22 PHE HZ . . 3.700 3.074 2.599 3.533 . 0 0 "[ . 1 . 2]" 2
469 1 20 LYS QB 1 22 PHE HZ . . 3.460 2.976 2.399 3.451 . 0 0 "[ . 1 . 2]" 2
470 1 22 PHE HZ 1 31 HIS HB2 . . 4.170 3.015 2.617 3.657 . 0 0 "[ . 1 . 2]" 2
471 1 22 PHE HZ 1 28 LEU MD1 . . 4.720 3.675 3.091 4.212 . 0 0 "[ . 1 . 2]" 2
472 1 32 GLN HB2 1 35 HIS HD2 . . 5.010 4.927 4.794 5.002 . 0 0 "[ . 1 . 2]" 2
473 1 9 GLY QA 1 12 PRO QB . . 4.290 3.424 2.919 3.999 . 0 0 "[ . 1 . 2]" 2
474 1 10 GLU H 1 10 GLU QB . . 3.680 2.507 2.169 3.058 . 0 0 "[ . 1 . 2]" 2
475 1 10 GLU HA 1 10 GLU QG . . 3.740 2.672 2.240 3.462 . 0 0 "[ . 1 . 2]" 2
476 1 11 LYS H 1 11 LYS QG . . 4.680 3.065 2.420 3.887 . 0 0 "[ . 1 . 2]" 2
477 1 11 LYS H 1 11 LYS QD . . 5.050 3.700 2.569 4.774 . 0 0 "[ . 1 . 2]" 2
478 1 11 LYS HA 1 11 LYS QG . . 3.370 2.393 2.158 2.933 . 0 0 "[ . 1 . 2]" 2
479 1 11 LYS HA 1 11 LYS QD . . 4.860 3.453 2.046 4.191 . 0 0 "[ . 1 . 2]" 2
480 1 11 LYS QB 1 12 PRO HD2 . . 4.380 4.139 3.918 4.221 . 0 0 "[ . 1 . 2]" 2
481 1 11 LYS QB 1 21 THR HB . . 3.280 2.018 1.982 2.108 . 0 0 "[ . 1 . 2]" 2
482 1 11 LYS QB 1 21 THR MG . . 3.860 3.180 2.795 3.356 . 0 0 "[ . 1 . 2]" 2
483 1 11 LYS QB 1 22 PHE H . . 4.350 3.060 2.448 3.465 . 0 0 "[ . 1 . 2]" 2
484 1 11 LYS QG 1 12 PRO HD2 . . 5.340 4.254 3.847 4.661 . 0 0 "[ . 1 . 2]" 2
485 1 11 LYS QG 1 12 PRO HD3 . . 5.340 4.748 4.552 5.056 . 0 0 "[ . 1 . 2]" 2
486 1 11 LYS QG 1 21 THR HB . . 4.400 3.378 2.166 4.026 . 0 0 "[ . 1 . 2]" 2
487 1 11 LYS QG 1 23 SER HA . . 4.730 2.521 2.018 3.615 . 0 0 "[ . 1 . 2]" 2
488 1 11 LYS QG 1 23 SER QB . . 4.050 3.225 2.619 4.001 . 0 0 "[ . 1 . 2]" 2
489 1 11 LYS QD 1 21 THR HB . . 4.490 3.563 2.265 4.490 . 6 0 "[ . 1 . 2]" 2
490 1 11 LYS QD 1 23 SER QB . . 4.940 3.909 2.450 4.928 . 0 0 "[ . 1 . 2]" 2
491 1 12 PRO QB 1 13 TYR H . . 3.840 3.607 3.411 3.720 . 0 0 "[ . 1 . 2]" 2
492 1 12 PRO QB 1 13 TYR QD . . 4.470 3.939 3.705 4.191 . 0 0 "[ . 1 . 2]" 2
493 1 12 PRO QB 1 13 TYR QE . . 4.510 4.036 3.729 4.233 . 0 0 "[ . 1 . 2]" 2
494 1 13 TYR QD 1 25 LYS QB . . 4.870 2.949 2.066 3.588 . 0 0 "[ . 1 . 2]" 2
495 1 13 TYR QE 1 25 LYS QB . . 3.810 2.378 1.967 2.759 . 0 0 "[ . 1 . 2]" 2
496 1 13 TYR QE 1 25 LYS QD . . 4.810 3.234 2.265 4.187 . 0 0 "[ . 1 . 2]" 2
497 1 14 GLY QA 1 15 CYS H . . 3.050 2.132 2.111 2.222 . 0 0 "[ . 1 . 2]" 2
498 1 14 GLY QA 1 21 THR HA . . 3.660 2.219 1.989 2.633 . 0 0 "[ . 1 . 2]" 2
499 1 14 GLY QA 1 21 THR HB . . 4.450 3.785 3.252 4.154 . 0 0 "[ . 1 . 2]" 2
500 1 14 GLY QA 1 21 THR MG . . 3.430 2.346 1.958 2.744 . 0 0 "[ . 1 . 2]" 2
501 1 14 GLY QA 1 22 PHE H . . 4.640 3.690 3.222 4.264 . 0 0 "[ . 1 . 2]" 2
502 1 15 CYS HB3 1 19 GLY QA . . 5.270 3.825 3.223 4.625 . 0 0 "[ . 1 . 2]" 2
503 1 16 ASN QB 1 17 GLU QG . . 4.590 3.725 3.297 4.501 . 0 0 "[ . 1 . 2]" 2
504 1 17 GLU H 1 17 GLU QG . . 3.700 2.895 1.942 3.700 . 0 0 "[ . 1 . 2]" 2
505 1 17 GLU HA 1 17 GLU QG . . 3.500 2.654 2.223 3.012 . 0 0 "[ . 1 . 2]" 2
506 1 17 GLU QG 1 35 HIS HB2 . . 4.580 3.035 2.257 4.381 . 0 0 "[ . 1 . 2]" 2
507 1 17 GLU QG 1 35 HIS HB3 . . 4.380 2.378 1.994 3.888 . 0 0 "[ . 1 . 2]" 2
508 1 18 CYS H 1 19 GLY QA . . 4.240 3.956 3.798 4.169 . 0 0 "[ . 1 . 2]" 2
509 1 18 CYS HA 1 19 GLY QA . . 4.950 4.236 4.229 4.251 . 0 0 "[ . 1 . 2]" 2
510 1 18 CYS HB2 1 19 GLY QA . . 5.340 4.446 4.318 4.563 . 0 0 "[ . 1 . 2]" 2
511 1 18 CYS HB2 1 20 LYS QG . . 4.710 3.776 3.228 4.394 . 0 0 "[ . 1 . 2]" 2
512 1 20 LYS H 1 20 LYS QG . . 3.400 2.879 2.373 3.188 . 0 0 "[ . 1 . 2]" 2
513 1 20 LYS HA 1 20 LYS QG . . 3.030 2.269 2.148 2.511 . 0 0 "[ . 1 . 2]" 2
514 1 20 LYS QG 1 21 THR H . . 4.250 3.568 3.237 3.924 . 0 0 "[ . 1 . 2]" 2
515 1 20 LYS QG 1 22 PHE HZ . . 5.180 4.631 4.244 5.038 . 0 0 "[ . 1 . 2]" 2
516 1 23 SER QB 1 24 GLN H . . 4.000 2.741 2.415 3.342 . 0 0 "[ . 1 . 2]" 2
517 1 23 SER QB 1 24 GLN QB . . 4.250 3.729 3.352 4.054 . 0 0 "[ . 1 . 2]" 2
518 1 23 SER QB 1 27 ILE MD . . 4.380 3.532 2.494 4.323 . 0 0 "[ . 1 . 2]" 2
519 1 24 GLN H 1 24 GLN QG . . 3.540 2.252 1.949 2.812 . 0 0 "[ . 1 . 2]" 2
520 1 24 GLN QG 1 27 ILE HB . . 4.640 2.999 2.675 3.481 . 0 0 "[ . 1 . 2]" 2
521 1 24 GLN QG 1 27 ILE HG12 . . 4.050 3.426 3.297 3.563 . 0 0 "[ . 1 . 2]" 2
522 1 24 GLN QG 1 27 ILE HG13 . . 4.210 1.943 1.884 1.990 . 0 0 "[ . 1 . 2]" 2
523 1 24 GLN QG 1 27 ILE MD . . 3.720 2.052 1.868 2.882 . 0 0 "[ . 1 . 2]" 2
524 1 24 GLN QE 1 27 ILE MD . . 4.800 2.490 1.851 3.179 . 0 0 "[ . 1 . 2]" 2
525 1 25 LYS HA 1 25 LYS QG . . 3.520 2.826 2.507 3.366 . 0 0 "[ . 1 . 2]" 2
526 1 25 LYS QG 1 27 ILE H . . 4.760 4.610 4.242 4.765 0.005 13 0 "[ . 1 . 2]" 2
527 1 25 LYS QG 1 29 SER H . . 4.680 3.420 2.824 4.669 . 0 0 "[ . 1 . 2]" 2
528 1 26 SER QB 1 27 ILE H . . 4.400 2.708 2.348 3.412 . 0 0 "[ . 1 . 2]" 2
529 1 30 ALA HA 1 33 ARG QG . . 3.820 2.172 1.911 2.507 . 0 0 "[ . 1 . 2]" 2
530 1 30 ALA MB 1 33 ARG QG . . 5.010 3.631 3.162 4.027 . 0 0 "[ . 1 . 2]" 2
531 1 31 HIS H 1 33 ARG QG . . 5.340 4.748 4.410 5.082 . 0 0 "[ . 1 . 2]" 2
532 1 32 GLN H 1 33 ARG QG . . 5.340 4.006 3.660 4.406 . 0 0 "[ . 1 . 2]" 2
533 1 32 GLN HB2 1 33 ARG QG . . 5.340 4.064 3.819 4.291 . 0 0 "[ . 1 . 2]" 2
534 1 33 ARG HA 1 33 ARG QG . . 3.180 2.403 2.221 2.767 . 0 0 "[ . 1 . 2]" 2
535 1 33 ARG QG 1 34 THR H . . 5.070 4.160 3.945 4.302 . 0 0 "[ . 1 . 2]" 2
536 1 38 GLU H 1 38 GLU QB . . 3.550 2.572 2.129 3.232 . 0 0 "[ . 1 . 2]" 2
537 1 38 GLU H 1 38 GLU QG . . 4.730 3.484 1.896 4.424 . 0 0 "[ . 1 . 2]" 2
538 1 38 GLU QB 1 39 LYS H . . 4.190 3.656 2.189 4.045 . 0 0 "[ . 1 . 2]" 2
539 1 38 GLU QG 1 39 LYS H . . 5.100 3.721 1.956 4.939 . 0 0 "[ . 1 . 2]" 2
540 1 39 LYS H 1 39 LYS QB . . 3.560 2.637 2.190 3.322 . 0 0 "[ . 1 . 2]" 2
541 1 39 LYS HA 1 40 PRO QD . . 2.850 2.014 1.958 2.114 . 0 0 "[ . 1 . 2]" 2
542 1 39 LYS QB 1 40 PRO QD . . 3.630 2.608 1.974 3.595 . 0 0 "[ . 1 . 2]" 2
543 1 39 LYS QG 1 40 PRO QD . . 4.670 2.942 1.809 4.256 . 0 0 "[ . 1 . 2]" 2
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