NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
508014 |
2eoe   |
11167 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2eoe
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 0.320
_Distance_constraint_stats_list.Viol_max 0.003
_Distance_constraint_stats_list.Viol_rms 0.0004
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0009
_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 0.008 0.003 19 0 "[ . 1 . 2]"
1 18 CYS 0.003 0.002 20 0 "[ . 1 . 2]"
1 31 HIS 0.005 0.002 20 0 "[ . 1 . 2]"
1 35 HIS 0.005 0.003 16 0 "[ . 1 . 2]"
2 1 ZN 0.010 0.003 16 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 2.365 2.255 2.393 0.003 19 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.288 3.250 3.381 . 13 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.290 2.196 2.388 . 0 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.404 3.249 3.500 0.001 19 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.045 1.907 2.100 0.000 7 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 2.007 1.900 2.103 0.003 16 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.757 3.561 3.955 . 0 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.494 3.320 3.721 0.001 20 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.517 3.325 3.721 0.001 18 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.395 3.318 3.707 0.002 20 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.558 3.365 3.720 0.000 20 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.518 3.162 3.601 0.001 7 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 485
_Distance_constraint_stats_list.Viol_count 91
_Distance_constraint_stats_list.Viol_total 15.564
_Distance_constraint_stats_list.Viol_max 0.093
_Distance_constraint_stats_list.Viol_rms 0.0018
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0086
_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 10 GLU 0.005 0.005 6 0 "[ . 1 . 2]"
1 11 LYS 0.014 0.006 20 0 "[ . 1 . 2]"
1 12 PRO 0.031 0.014 16 0 "[ . 1 . 2]"
1 13 TYR 0.095 0.069 11 0 "[ . 1 . 2]"
1 14 LYS 0.093 0.069 11 0 "[ . 1 . 2]"
1 15 CYS 0.024 0.007 20 0 "[ . 1 . 2]"
1 16 ASN 0.003 0.003 16 0 "[ . 1 . 2]"
1 17 GLU 0.090 0.037 18 0 "[ . 1 . 2]"
1 18 CYS 0.045 0.026 18 0 "[ . 1 . 2]"
1 19 GLY 0.010 0.003 20 0 "[ . 1 . 2]"
1 20 LYS 0.003 0.002 16 0 "[ . 1 . 2]"
1 21 VAL 0.035 0.014 16 0 "[ . 1 . 2]"
1 22 PHE 0.008 0.006 20 0 "[ . 1 . 2]"
1 23 THR 0.001 0.001 11 0 "[ . 1 . 2]"
1 24 GLN 0.016 0.006 20 0 "[ . 1 . 2]"
1 25 ASN 0.003 0.002 7 0 "[ . 1 . 2]"
1 26 SER 0.007 0.003 20 0 "[ . 1 . 2]"
1 27 HIS 0.024 0.008 20 0 "[ . 1 . 2]"
1 28 LEU 0.036 0.023 20 0 "[ . 1 . 2]"
1 29 ALA 0.030 0.008 20 0 "[ . 1 . 2]"
1 30 ASN 0.041 0.012 19 0 "[ . 1 . 2]"
1 31 HIS 0.057 0.012 19 0 "[ . 1 . 2]"
1 32 GLN 0.153 0.093 20 0 "[ . 1 . 2]"
1 33 ARG 0.392 0.093 20 0 "[ . 1 . 2]"
1 34 ILE 0.028 0.009 20 0 "[ . 1 . 2]"
1 35 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 THR 0.009 0.008 20 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 VAL 0.001 0.001 17 0 "[ . 1 . 2]"
1 39 LYS 0.001 0.001 17 0 "[ . 1 . 2]"
1 40 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 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 15 CYS H 1 19 GLY H . . 4.870 4.463 4.183 4.835 . 0 0 "[ . 1 . 2]" 2
2 1 17 GLU H 1 19 GLY H . . 4.280 4.125 3.170 4.283 0.003 20 0 "[ . 1 . 2]" 2
3 1 18 CYS H 1 19 GLY H . . 2.730 2.161 1.884 2.335 . 0 0 "[ . 1 . 2]" 2
4 1 16 ASN HA 1 19 GLY H . . 4.330 4.121 3.888 4.333 0.003 16 0 "[ . 1 . 2]" 2
5 1 19 GLY H 1 19 GLY HA2 . . 2.830 2.465 2.438 2.491 . 0 0 "[ . 1 . 2]" 2
6 1 15 CYS HB3 1 19 GLY H . . 3.570 2.678 2.450 2.793 . 0 0 "[ . 1 . 2]" 2
7 1 19 GLY H 1 20 LYS HB2 . . 4.950 3.854 3.797 3.920 . 0 0 "[ . 1 . 2]" 2
8 1 15 CYS HA 1 32 GLN HE22 . . 4.930 4.243 2.365 4.930 0.000 19 0 "[ . 1 . 2]" 2
9 1 15 CYS HA 1 32 GLN HE21 . . 4.930 3.296 2.337 4.244 . 0 0 "[ . 1 . 2]" 2
10 1 28 LEU MD1 1 32 GLN HE21 . . 4.710 2.909 1.883 4.227 . 0 0 "[ . 1 . 2]" 2
11 1 28 LEU MD1 1 32 GLN HE22 . . 4.710 3.774 1.838 4.526 . 0 0 "[ . 1 . 2]" 2
12 1 35 HIS H 1 36 THR H . . 3.850 2.758 2.219 3.275 . 0 0 "[ . 1 . 2]" 2
13 1 36 THR H 1 36 THR MG . . 4.190 2.615 1.886 3.922 . 0 0 "[ . 1 . 2]" 2
14 1 14 LYS H 1 21 VAL MG1 . . 5.400 4.835 4.590 5.066 . 0 0 "[ . 1 . 2]" 2
15 1 14 LYS H 1 21 VAL MG2 . . 5.500 4.954 4.632 5.322 . 0 0 "[ . 1 . 2]" 2
16 1 14 LYS H 1 15 CYS H . . 4.760 4.184 4.014 4.368 . 0 0 "[ . 1 . 2]" 2
17 1 36 THR H 1 37 GLY H . . 4.950 3.807 1.970 4.638 . 0 0 "[ . 1 . 2]" 2
18 1 13 TYR H 1 14 LYS H . . 4.280 4.091 3.899 4.349 0.069 11 0 "[ . 1 . 2]" 2
19 1 13 TYR HA 1 14 LYS H . . 2.790 2.150 2.138 2.194 . 0 0 "[ . 1 . 2]" 2
20 1 33 ARG HA 1 36 THR H . . 4.880 3.926 3.080 4.873 . 0 0 "[ . 1 . 2]" 2
21 1 13 TYR HB3 1 14 LYS H . . 3.830 3.548 3.067 3.840 0.010 16 0 "[ . 1 . 2]" 2
22 1 14 LYS H 1 14 LYS HB3 . . 3.270 2.765 2.620 2.946 . 0 0 "[ . 1 . 2]" 2
23 1 14 LYS H 1 14 LYS HB2 . . 3.610 3.366 3.116 3.499 . 0 0 "[ . 1 . 2]" 2
24 1 14 LYS H 1 28 LEU MD2 . . 3.640 2.451 1.939 2.927 . 0 0 "[ . 1 . 2]" 2
25 1 34 ILE HA 1 36 THR H . . 5.500 4.592 3.433 5.493 . 0 0 "[ . 1 . 2]" 2
26 1 36 THR H 1 37 GLY QA . . 5.500 4.708 3.814 5.296 . 0 0 "[ . 1 . 2]" 2
27 1 22 PHE HB3 1 23 THR H . . 4.560 2.977 2.133 3.783 . 0 0 "[ . 1 . 2]" 2
28 1 22 PHE HB2 1 23 THR H . . 4.950 3.820 3.193 4.293 . 0 0 "[ . 1 . 2]" 2
29 1 23 THR H 1 23 THR MG . . 4.440 3.119 1.985 3.819 . 0 0 "[ . 1 . 2]" 2
30 1 11 LYS H 1 11 LYS HG2 . . 5.100 3.685 1.892 5.047 . 0 0 "[ . 1 . 2]" 2
31 1 11 LYS H 1 11 LYS HG3 . . 5.100 3.678 2.642 4.821 . 0 0 "[ . 1 . 2]" 2
32 1 10 GLU HA 1 11 LYS H . . 3.040 2.316 2.138 2.759 . 0 0 "[ . 1 . 2]" 2
33 1 10 GLU HB3 1 11 LYS H . . 4.610 3.929 2.700 4.615 0.005 6 0 "[ . 1 . 2]" 2
34 1 11 LYS H 1 11 LYS QB . . 3.460 2.463 2.182 3.137 . 0 0 "[ . 1 . 2]" 2
35 1 10 GLU HB2 1 11 LYS H . . 4.610 4.198 3.067 4.562 . 0 0 "[ . 1 . 2]" 2
36 1 19 GLY H 1 20 LYS H . . 3.560 2.065 1.946 2.247 . 0 0 "[ . 1 . 2]" 2
37 1 20 LYS H 1 22 PHE QE . . 4.800 4.430 4.037 4.801 0.001 15 0 "[ . 1 . 2]" 2
38 1 15 CYS HB3 1 20 LYS H . . 3.310 2.060 1.899 2.274 . 0 0 "[ . 1 . 2]" 2
39 1 15 CYS HB2 1 20 LYS H . . 3.750 3.583 3.338 3.747 . 0 0 "[ . 1 . 2]" 2
40 1 20 LYS H 1 20 LYS HG3 . . 3.620 3.289 3.004 3.489 . 0 0 "[ . 1 . 2]" 2
41 1 20 LYS H 1 20 LYS HB3 . . 3.600 3.556 3.510 3.592 . 0 0 "[ . 1 . 2]" 2
42 1 28 LEU H 1 30 ASN H . . 4.730 4.334 4.021 4.730 . 0 0 "[ . 1 . 2]" 2
43 1 27 HIS H 1 28 LEU H . . 3.300 2.798 2.715 2.947 . 0 0 "[ . 1 . 2]" 2
44 1 26 SER HA 1 28 LEU H . . 4.850 4.470 4.282 4.684 . 0 0 "[ . 1 . 2]" 2
45 1 22 PHE HB3 1 28 LEU H . . 3.960 3.664 3.449 3.954 . 0 0 "[ . 1 . 2]" 2
46 1 25 ASN HA 1 28 LEU H . . 4.210 3.463 3.318 3.598 . 0 0 "[ . 1 . 2]" 2
47 1 27 HIS QB 1 28 LEU H . . 3.260 2.511 2.357 2.638 . 0 0 "[ . 1 . 2]" 2
48 1 13 TYR HB3 1 28 LEU H . . 4.700 4.314 3.741 4.698 . 0 0 "[ . 1 . 2]" 2
49 1 22 PHE HB2 1 28 LEU H . . 4.090 3.046 2.732 3.465 . 0 0 "[ . 1 . 2]" 2
50 1 28 LEU H 1 28 LEU HB3 . . 3.090 2.342 2.283 2.470 . 0 0 "[ . 1 . 2]" 2
51 1 28 LEU H 1 28 LEU HG . . 4.540 4.362 4.300 4.465 . 0 0 "[ . 1 . 2]" 2
52 1 28 LEU H 1 29 ALA MB . . 4.330 4.253 4.129 4.330 0.000 7 0 "[ . 1 . 2]" 2
53 1 28 LEU H 1 28 LEU HB2 . . 3.280 2.693 2.537 2.792 . 0 0 "[ . 1 . 2]" 2
54 1 28 LEU H 1 28 LEU MD1 . . 4.640 4.170 4.080 4.274 . 0 0 "[ . 1 . 2]" 2
55 1 28 LEU H 1 28 LEU MD2 . . 4.980 4.191 4.129 4.251 . 0 0 "[ . 1 . 2]" 2
56 1 28 LEU H 1 29 ALA HA . . 5.460 5.296 5.185 5.411 . 0 0 "[ . 1 . 2]" 2
57 1 27 HIS H 1 29 ALA H . . 4.590 4.338 4.063 4.598 0.008 20 0 "[ . 1 . 2]" 2
58 1 29 ALA H 1 30 ASN H . . 3.370 2.877 2.629 3.034 . 0 0 "[ . 1 . 2]" 2
59 1 28 LEU H 1 29 ALA H . . 3.180 2.708 2.567 2.864 . 0 0 "[ . 1 . 2]" 2
60 1 26 SER HA 1 29 ALA H . . 3.930 3.551 3.330 3.771 . 0 0 "[ . 1 . 2]" 2
61 1 25 ASN HA 1 29 ALA H . . 4.280 4.143 3.925 4.282 0.002 7 0 "[ . 1 . 2]" 2
62 1 29 ALA H 1 30 ASN QB . . 5.170 4.594 4.420 4.713 . 0 0 "[ . 1 . 2]" 2
63 1 29 ALA H 1 32 GLN QG . . 5.500 4.948 4.464 5.505 0.005 20 0 "[ . 1 . 2]" 2
64 1 28 LEU HB3 1 29 ALA H . . 3.260 2.465 2.280 2.644 . 0 0 "[ . 1 . 2]" 2
65 1 28 LEU HG 1 29 ALA H . . 4.060 3.290 2.887 3.786 . 0 0 "[ . 1 . 2]" 2
66 1 29 ALA H 1 29 ALA MB . . 2.840 2.108 2.029 2.214 . 0 0 "[ . 1 . 2]" 2
67 1 28 LEU HB2 1 29 ALA H . . 4.050 3.862 3.745 3.982 . 0 0 "[ . 1 . 2]" 2
68 1 28 LEU MD1 1 29 ALA H . . 4.490 4.221 3.932 4.434 . 0 0 "[ . 1 . 2]" 2
69 1 28 LEU MD2 1 29 ALA H . . 4.750 4.005 3.706 4.356 . 0 0 "[ . 1 . 2]" 2
70 1 22 PHE H 1 22 PHE QD . . 3.320 2.680 2.452 2.863 . 0 0 "[ . 1 . 2]" 2
71 1 22 PHE H 1 22 PHE QE . . 5.000 4.610 4.426 4.839 . 0 0 "[ . 1 . 2]" 2
72 1 14 LYS HA 1 22 PHE H . . 4.010 3.512 3.016 3.871 . 0 0 "[ . 1 . 2]" 2
73 1 22 PHE H 1 22 PHE HB3 . . 3.980 3.881 3.800 3.955 . 0 0 "[ . 1 . 2]" 2
74 1 13 TYR HB3 1 22 PHE H . . 4.180 3.984 3.479 4.178 . 0 0 "[ . 1 . 2]" 2
75 1 22 PHE H 1 28 LEU MD1 . . 5.170 4.289 4.014 4.541 . 0 0 "[ . 1 . 2]" 2
76 1 22 PHE H 1 28 LEU MD2 . . 5.500 4.471 4.006 4.893 . 0 0 "[ . 1 . 2]" 2
77 1 21 VAL MG1 1 22 PHE H . . 3.500 2.118 1.934 2.352 . 0 0 "[ . 1 . 2]" 2
78 1 26 SER QB 1 27 HIS H . . 4.410 2.900 2.353 3.420 . 0 0 "[ . 1 . 2]" 2
79 1 22 PHE HB3 1 27 HIS H . . 4.700 4.514 4.319 4.691 . 0 0 "[ . 1 . 2]" 2
80 1 27 HIS H 1 27 HIS QB . . 3.290 2.324 2.208 2.485 . 0 0 "[ . 1 . 2]" 2
81 1 22 PHE HB2 1 27 HIS H . . 5.330 4.776 4.469 5.125 . 0 0 "[ . 1 . 2]" 2
82 1 27 HIS H 1 30 ASN QB . . 5.500 4.822 4.547 5.139 . 0 0 "[ . 1 . 2]" 2
83 1 24 GLN HB2 1 27 HIS H . . 4.260 3.697 2.869 4.266 0.006 7 0 "[ . 1 . 2]" 2
84 1 24 GLN HB3 1 27 HIS H . . 4.260 2.774 2.454 3.324 . 0 0 "[ . 1 . 2]" 2
85 1 16 ASN H 1 17 GLU H . . 4.310 2.552 2.090 2.986 . 0 0 "[ . 1 . 2]" 2
86 1 15 CYS HA 1 17 GLU H . . 4.150 3.627 3.356 4.093 . 0 0 "[ . 1 . 2]" 2
87 1 15 CYS HB3 1 17 GLU H . . 4.610 4.291 3.441 4.611 0.001 18 0 "[ . 1 . 2]" 2
88 1 16 ASN QB 1 17 GLU H . . 3.690 3.055 2.653 3.690 . 12 0 "[ . 1 . 2]" 2
89 1 17 GLU H 1 17 GLU HG3 . . 4.550 3.428 2.183 4.008 . 0 0 "[ . 1 . 2]" 2
90 1 10 GLU H 1 10 GLU HG2 . . 5.430 3.634 1.904 5.198 . 0 0 "[ . 1 . 2]" 2
91 1 10 GLU H 1 10 GLU HG3 . . 5.430 3.881 2.827 4.805 . 0 0 "[ . 1 . 2]" 2
92 1 13 TYR H 1 22 PHE H . . 4.250 4.145 3.748 4.251 0.001 5 0 "[ . 1 . 2]" 2
93 1 12 PRO HB2 1 13 TYR H . . 4.100 2.985 2.855 3.215 . 0 0 "[ . 1 . 2]" 2
94 1 13 TYR H 1 28 LEU MD2 . . 4.680 4.604 4.275 4.681 0.001 9 0 "[ . 1 . 2]" 2
95 1 31 HIS H 1 32 GLN H . . 3.270 2.652 2.380 2.901 . 0 0 "[ . 1 . 2]" 2
96 1 13 TYR H 1 13 TYR QD . . 3.460 3.263 2.936 3.450 . 0 0 "[ . 1 . 2]" 2
97 1 31 HIS H 1 31 HIS HD2 . . 5.500 4.748 4.509 5.073 . 0 0 "[ . 1 . 2]" 2
98 1 13 TYR H 1 13 TYR QE . . 5.000 4.905 4.750 5.000 . 0 0 "[ . 1 . 2]" 2
99 1 27 HIS HA 1 31 HIS H . . 4.570 4.337 3.974 4.574 0.004 7 0 "[ . 1 . 2]" 2
100 1 31 HIS H 1 31 HIS HB3 . . 2.870 2.298 2.194 2.494 . 0 0 "[ . 1 . 2]" 2
101 1 31 HIS H 1 31 HIS HB2 . . 3.100 2.900 2.611 3.104 0.004 18 0 "[ . 1 . 2]" 2
102 1 13 TYR H 1 13 TYR HB2 . . 3.230 2.890 2.519 3.070 . 0 0 "[ . 1 . 2]" 2
103 1 30 ASN QB 1 31 HIS H . . 3.270 2.922 2.604 3.279 0.009 12 0 "[ . 1 . 2]" 2
104 1 12 PRO HB3 1 13 TYR H . . 4.100 3.940 3.865 4.072 . 0 0 "[ . 1 . 2]" 2
105 1 12 PRO HG3 1 13 TYR H . . 4.650 3.607 3.517 3.777 . 0 0 "[ . 1 . 2]" 2
106 1 12 PRO HG2 1 13 TYR H . . 4.650 2.003 1.886 2.229 . 0 0 "[ . 1 . 2]" 2
107 1 29 ALA MB 1 31 HIS H . . 4.730 4.209 4.036 4.500 . 0 0 "[ . 1 . 2]" 2
108 1 28 LEU MD1 1 31 HIS H . . 4.690 4.483 4.187 4.645 . 0 0 "[ . 1 . 2]" 2
109 1 13 TYR H 1 21 VAL MG1 . . 4.230 3.436 3.196 3.837 . 0 0 "[ . 1 . 2]" 2
110 1 37 GLY QA 1 38 VAL H . . 3.220 2.387 2.109 2.905 . 0 0 "[ . 1 . 2]" 2
111 1 31 HIS H 1 32 GLN HB2 . . 4.810 4.482 3.991 4.803 . 0 0 "[ . 1 . 2]" 2
112 1 38 VAL H 1 38 VAL HB . . 3.730 3.114 2.466 3.713 . 0 0 "[ . 1 . 2]" 2
113 1 38 VAL H 1 38 VAL MG1 . . 4.610 2.750 1.971 3.947 . 0 0 "[ . 1 . 2]" 2
114 1 38 VAL H 1 38 VAL MG2 . . 4.610 2.818 1.880 3.941 . 0 0 "[ . 1 . 2]" 2
115 1 34 ILE H 1 35 HIS H . . 3.230 2.715 2.461 2.860 . 0 0 "[ . 1 . 2]" 2
116 1 35 HIS H 1 35 HIS HD2 . . 4.250 3.419 2.504 3.805 . 0 0 "[ . 1 . 2]" 2
117 1 33 ARG HA 1 35 HIS H . . 4.550 3.795 3.614 4.000 . 0 0 "[ . 1 . 2]" 2
118 1 32 GLN HA 1 35 HIS H . . 4.090 3.415 3.066 3.684 . 0 0 "[ . 1 . 2]" 2
119 1 35 HIS H 1 35 HIS HB2 . . 3.740 2.485 2.391 2.666 . 0 0 "[ . 1 . 2]" 2
120 1 34 ILE HB 1 35 HIS H . . 4.200 4.058 3.991 4.149 . 0 0 "[ . 1 . 2]" 2
121 1 34 ILE HG12 1 35 HIS H . . 4.620 3.102 2.511 3.419 . 0 0 "[ . 1 . 2]" 2
122 1 34 ILE HG13 1 35 HIS H . . 4.620 2.345 2.196 2.566 . 0 0 "[ . 1 . 2]" 2
123 1 34 ILE MG 1 35 HIS H . . 4.170 3.905 3.756 3.983 . 0 0 "[ . 1 . 2]" 2
124 1 21 VAL H 1 22 PHE H . . 4.910 4.344 4.269 4.415 . 0 0 "[ . 1 . 2]" 2
125 1 20 LYS H 1 21 VAL H . . 4.780 4.504 4.465 4.544 . 0 0 "[ . 1 . 2]" 2
126 1 33 ARG H 1 34 ILE H . . 3.440 2.868 2.757 3.000 . 0 0 "[ . 1 . 2]" 2
127 1 30 ASN HA 1 33 ARG H . . 4.430 3.941 3.783 4.334 . 0 0 "[ . 1 . 2]" 2
128 1 20 LYS HA 1 21 VAL H . . 2.710 2.515 2.371 2.619 . 0 0 "[ . 1 . 2]" 2
129 1 33 ARG H 1 33 ARG QD . . 4.210 3.876 3.429 4.232 0.022 19 0 "[ . 1 . 2]" 2
130 1 32 GLN QG 1 33 ARG H . . 4.520 4.362 4.235 4.613 0.093 20 0 "[ . 1 . 2]" 2
131 1 32 GLN HB2 1 33 ARG H . . 4.030 3.054 2.895 3.275 . 0 0 "[ . 1 . 2]" 2
132 1 21 VAL H 1 21 VAL HB . . 3.310 2.826 2.734 2.915 . 0 0 "[ . 1 . 2]" 2
133 1 33 ARG H 1 33 ARG HG3 . . 3.610 3.073 2.096 3.614 0.004 12 0 "[ . 1 . 2]" 2
134 1 33 ARG H 1 33 ARG HG2 . . 3.610 2.548 2.040 3.205 . 0 0 "[ . 1 . 2]" 2
135 1 20 LYS HB2 1 21 VAL H . . 4.080 3.662 3.501 3.903 . 0 0 "[ . 1 . 2]" 2
136 1 20 LYS HB3 1 21 VAL H . . 3.650 2.224 2.010 2.557 . 0 0 "[ . 1 . 2]" 2
137 1 20 LYS HG2 1 21 VAL H . . 4.210 3.444 3.252 3.596 . 0 0 "[ . 1 . 2]" 2
138 1 21 VAL H 1 21 VAL MG2 . . 3.090 2.958 2.766 3.088 . 0 0 "[ . 1 . 2]" 2
139 1 14 LYS HA 1 21 VAL H . . 4.970 4.622 4.430 4.782 . 0 0 "[ . 1 . 2]" 2
140 1 32 GLN HA 1 34 ILE H . . 4.310 4.086 3.563 4.319 0.009 20 0 "[ . 1 . 2]" 2
141 1 34 ILE H 1 34 ILE HB . . 3.750 3.609 3.581 3.632 . 0 0 "[ . 1 . 2]" 2
142 1 34 ILE H 1 34 ILE HG12 . . 3.720 2.502 2.370 2.656 . 0 0 "[ . 1 . 2]" 2
143 1 34 ILE H 1 34 ILE HG13 . . 3.720 3.191 2.884 3.727 0.007 12 0 "[ . 1 . 2]" 2
144 1 34 ILE H 1 34 ILE MG . . 3.380 1.979 1.873 2.099 . 0 0 "[ . 1 . 2]" 2
145 1 23 THR H 1 24 GLN H . . 4.000 2.572 2.176 2.988 . 0 0 "[ . 1 . 2]" 2
146 1 32 GLN H 1 33 ARG H . . 3.380 2.871 2.760 2.974 . 0 0 "[ . 1 . 2]" 2
147 1 23 THR HB 1 24 GLN H . . 3.870 3.170 2.498 3.871 0.001 11 0 "[ . 1 . 2]" 2
148 1 29 ALA HA 1 32 GLN H . . 3.900 3.684 3.537 3.805 . 0 0 "[ . 1 . 2]" 2
149 1 22 PHE HB3 1 24 GLN H . . 3.520 3.166 2.523 3.387 . 0 0 "[ . 1 . 2]" 2
150 1 24 GLN H 1 27 HIS QB . . 3.580 3.034 2.736 3.343 . 0 0 "[ . 1 . 2]" 2
151 1 31 HIS HB3 1 32 GLN H . . 3.400 2.443 2.185 2.574 . 0 0 "[ . 1 . 2]" 2
152 1 32 GLN H 1 32 GLN QG . . 3.250 2.411 2.170 3.154 . 0 0 "[ . 1 . 2]" 2
153 1 22 PHE HB2 1 24 GLN H . . 3.950 3.812 3.022 3.956 0.006 20 0 "[ . 1 . 2]" 2
154 1 32 GLN H 1 32 GLN HB2 . . 3.150 2.441 2.284 2.559 . 0 0 "[ . 1 . 2]" 2
155 1 24 GLN H 1 24 GLN HG2 . . 4.930 4.137 2.834 4.762 . 0 0 "[ . 1 . 2]" 2
156 1 24 GLN H 1 24 GLN HG3 . . 4.930 3.942 2.809 4.686 . 0 0 "[ . 1 . 2]" 2
157 1 23 THR MG 1 24 GLN H . . 4.860 3.459 1.866 4.332 . 0 0 "[ . 1 . 2]" 2
158 1 28 LEU MD1 1 32 GLN H . . 4.330 3.487 3.127 3.718 . 0 0 "[ . 1 . 2]" 2
159 1 30 ASN H 1 31 HIS H . . 3.360 2.670 2.514 2.834 . 0 0 "[ . 1 . 2]" 2
160 1 31 HIS HD2 1 32 GLN H . . 4.160 3.147 2.613 3.922 . 0 0 "[ . 1 . 2]" 2
161 1 27 HIS HA 1 30 ASN H . . 4.120 3.965 3.573 4.116 . 0 0 "[ . 1 . 2]" 2
162 1 28 LEU HA 1 30 ASN H . . 5.320 4.771 4.426 5.116 . 0 0 "[ . 1 . 2]" 2
163 1 30 ASN H 1 31 HIS HB3 . . 5.500 4.677 4.445 4.923 . 0 0 "[ . 1 . 2]" 2
164 1 30 ASN H 1 30 ASN QB . . 2.890 2.229 2.144 2.324 . 0 0 "[ . 1 . 2]" 2
165 1 28 LEU HG 1 32 GLN H . . 5.100 4.317 4.011 4.729 . 0 0 "[ . 1 . 2]" 2
166 1 29 ALA MB 1 30 ASN H . . 3.210 2.443 2.258 2.620 . 0 0 "[ . 1 . 2]" 2
167 1 15 CYS H 1 20 LYS H . . 4.330 3.064 2.912 3.443 . 0 0 "[ . 1 . 2]" 2
168 1 15 CYS H 1 22 PHE QD . . 4.630 3.836 3.418 4.277 . 0 0 "[ . 1 . 2]" 2
169 1 15 CYS H 1 31 HIS HD2 . . 4.790 4.725 4.555 4.797 0.007 20 0 "[ . 1 . 2]" 2
170 1 15 CYS H 1 22 PHE QE . . 4.240 3.167 2.650 3.874 . 0 0 "[ . 1 . 2]" 2
171 1 14 LYS HA 1 15 CYS H . . 2.800 2.157 2.140 2.252 . 0 0 "[ . 1 . 2]" 2
172 1 15 CYS H 1 15 CYS HB3 . . 3.100 2.602 2.362 2.693 . 0 0 "[ . 1 . 2]" 2
173 1 15 CYS H 1 15 CYS HB2 . . 3.200 2.514 2.395 2.744 . 0 0 "[ . 1 . 2]" 2
174 1 14 LYS HB3 1 15 CYS H . . 4.370 4.271 4.050 4.372 0.002 5 0 "[ . 1 . 2]" 2
175 1 14 LYS HB2 1 15 CYS H . . 4.280 4.177 3.845 4.277 . 0 0 "[ . 1 . 2]" 2
176 1 14 LYS HG2 1 15 CYS H . . 3.800 2.950 2.060 3.415 . 0 0 "[ . 1 . 2]" 2
177 1 15 CYS H 1 21 VAL MG2 . . 4.150 3.934 3.469 4.155 0.005 18 0 "[ . 1 . 2]" 2
178 1 38 VAL H 1 39 LYS H . . 4.640 4.206 2.652 4.634 . 0 0 "[ . 1 . 2]" 2
179 1 38 VAL HA 1 39 LYS H . . 3.220 2.359 2.149 3.220 . 0 0 "[ . 1 . 2]" 2
180 1 38 VAL HB 1 39 LYS H . . 4.310 3.665 2.118 4.311 0.001 17 0 "[ . 1 . 2]" 2
181 1 39 LYS H 1 39 LYS QG . . 4.460 3.306 1.947 4.405 . 0 0 "[ . 1 . 2]" 2
182 1 38 VAL MG1 1 39 LYS H . . 4.980 3.495 2.148 4.289 . 0 0 "[ . 1 . 2]" 2
183 1 38 VAL MG2 1 39 LYS H . . 4.980 3.363 1.878 4.339 . 0 0 "[ . 1 . 2]" 2
184 1 16 ASN HA 1 18 CYS H . . 4.860 4.499 4.056 4.832 . 0 0 "[ . 1 . 2]" 2
185 1 18 CYS H 1 18 CYS HB3 . . 3.440 2.974 2.808 3.226 . 0 0 "[ . 1 . 2]" 2
186 1 17 GLU H 1 18 CYS H . . 3.090 2.869 1.990 3.096 0.006 18 0 "[ . 1 . 2]" 2
187 1 18 CYS H 1 19 GLY HA2 . . 4.650 4.321 4.069 4.517 . 0 0 "[ . 1 . 2]" 2
188 1 15 CYS HB3 1 18 CYS H . . 3.910 3.346 3.108 3.602 . 0 0 "[ . 1 . 2]" 2
189 1 17 GLU HG2 1 18 CYS H . . 4.850 4.610 4.106 4.849 . 0 0 "[ . 1 . 2]" 2
190 1 17 GLU HG3 1 18 CYS H . . 4.850 4.724 4.129 4.858 0.008 20 0 "[ . 1 . 2]" 2
191 1 14 LYS HG3 1 15 CYS H . . 3.800 3.458 2.948 3.799 . 0 0 "[ . 1 . 2]" 2
192 1 20 LYS H 1 20 LYS HB2 . . 3.150 2.321 2.238 2.390 . 0 0 "[ . 1 . 2]" 2
193 1 22 PHE H 1 22 PHE HB2 . . 3.490 2.874 2.686 3.043 . 0 0 "[ . 1 . 2]" 2
194 1 35 HIS H 1 35 HIS HB3 . . 3.740 3.645 3.607 3.688 . 0 0 "[ . 1 . 2]" 2
195 1 28 LEU MD1 1 31 HIS HD2 . . 3.440 2.651 2.181 3.370 . 0 0 "[ . 1 . 2]" 2
196 1 15 CYS HA 1 28 LEU MD1 . . 3.620 2.354 1.995 2.683 . 0 0 "[ . 1 . 2]" 2
197 1 15 CYS HB2 1 28 LEU MD1 . . 3.400 2.262 1.934 2.518 . 0 0 "[ . 1 . 2]" 2
198 1 28 LEU MD1 1 32 GLN HB2 . . 4.950 4.378 3.921 4.734 . 0 0 "[ . 1 . 2]" 2
199 1 28 LEU MD1 1 32 GLN HB3 . . 5.500 4.932 4.486 5.351 . 0 0 "[ . 1 . 2]" 2
200 1 14 LYS HA 1 21 VAL MG1 . . 3.920 3.482 3.219 3.648 . 0 0 "[ . 1 . 2]" 2
201 1 14 LYS HB2 1 21 VAL MG1 . . 3.540 3.199 2.780 3.544 0.004 16 0 "[ . 1 . 2]" 2
202 1 15 CYS H 1 21 VAL MG1 . . 5.150 5.037 4.857 5.151 0.001 16 0 "[ . 1 . 2]" 2
203 1 21 VAL H 1 21 VAL MG1 . . 4.050 3.914 3.874 3.953 . 0 0 "[ . 1 . 2]" 2
204 1 20 LYS HA 1 21 VAL MG1 . . 5.500 5.438 5.421 5.464 . 0 0 "[ . 1 . 2]" 2
205 1 33 ARG QD 1 36 THR MG . . 5.500 4.514 2.720 5.501 0.001 7 0 "[ . 1 . 2]" 2
206 1 14 LYS HG2 1 19 GLY HA2 . . 4.490 3.495 3.006 3.923 . 0 0 "[ . 1 . 2]" 2
207 1 36 THR HA 1 36 THR MG . . 3.360 2.709 2.149 3.206 . 0 0 "[ . 1 . 2]" 2
208 1 33 ARG HA 1 36 THR MG . . 4.380 2.695 1.926 4.388 0.008 20 0 "[ . 1 . 2]" 2
209 1 37 GLY QA 1 38 VAL MG1 . . 5.500 4.187 3.343 5.267 . 0 0 "[ . 1 . 2]" 2
210 1 37 GLY QA 1 38 VAL MG2 . . 5.500 4.168 2.978 5.138 . 0 0 "[ . 1 . 2]" 2
211 1 21 VAL MG2 1 22 PHE H . . 4.520 3.919 3.713 4.010 . 0 0 "[ . 1 . 2]" 2
212 1 14 LYS HA 1 21 VAL MG2 . . 4.320 2.886 2.482 3.371 . 0 0 "[ . 1 . 2]" 2
213 1 13 TYR QE 1 24 GLN HA . . 3.860 3.152 2.440 3.778 . 0 0 "[ . 1 . 2]" 2
214 1 13 TYR QE 1 25 ASN HA . . 4.230 3.317 2.907 3.768 . 0 0 "[ . 1 . 2]" 2
215 1 11 LYS QE 1 21 VAL MG2 . . 4.490 2.881 1.922 4.489 . 0 0 "[ . 1 . 2]" 2
216 1 14 LYS QE 1 21 VAL MG2 . . 4.990 3.752 3.105 4.677 . 0 0 "[ . 1 . 2]" 2
217 1 11 LYS QD 1 21 VAL MG2 . . 3.730 3.019 1.832 3.730 0.000 3 0 "[ . 1 . 2]" 2
218 1 14 LYS QD 1 21 VAL MG2 . . 3.940 3.206 2.745 3.937 . 0 0 "[ . 1 . 2]" 2
219 1 13 TYR QE 1 28 LEU MD2 . . 4.650 4.386 3.944 4.653 0.003 17 0 "[ . 1 . 2]" 2
220 1 42 GLY HA3 1 43 PRO QD . . 3.740 2.425 1.878 2.835 . 0 0 "[ . 1 . 2]" 2
221 1 22 PHE HB3 1 27 HIS QB . . 3.430 2.009 1.824 2.204 . 0 0 "[ . 1 . 2]" 2
222 1 22 PHE HB2 1 27 HIS QB . . 3.850 2.788 2.401 3.116 . 0 0 "[ . 1 . 2]" 2
223 1 22 PHE HB2 1 28 LEU HB3 . . 4.530 3.821 3.422 4.190 . 0 0 "[ . 1 . 2]" 2
224 1 22 PHE HB3 1 28 LEU HB2 . . 4.440 4.154 3.761 4.376 . 0 0 "[ . 1 . 2]" 2
225 1 22 PHE HB2 1 28 LEU HB2 . . 4.050 2.618 2.293 2.878 . 0 0 "[ . 1 . 2]" 2
226 1 22 PHE HB2 1 28 LEU MD1 . . 4.670 4.093 3.695 4.333 . 0 0 "[ . 1 . 2]" 2
227 1 22 PHE HB2 1 28 LEU MD2 . . 5.090 4.292 3.839 4.528 . 0 0 "[ . 1 . 2]" 2
228 1 30 ASN HA 1 33 ARG QD . . 3.940 3.256 2.203 3.903 . 0 0 "[ . 1 . 2]" 2
229 1 27 HIS H 1 27 HIS HD2 . . 4.580 3.244 2.435 3.965 . 0 0 "[ . 1 . 2]" 2
230 1 27 HIS HA 1 27 HIS HD2 . . 3.660 2.349 2.156 2.725 . 0 0 "[ . 1 . 2]" 2
231 1 27 HIS HD2 1 30 ASN QB . . 4.880 4.403 3.993 4.797 . 0 0 "[ . 1 . 2]" 2
232 1 11 LYS HA 1 11 LYS QE . . 4.450 4.030 2.688 4.446 . 0 0 "[ . 1 . 2]" 2
233 1 29 ALA MB 1 30 ASN HA . . 4.710 3.702 3.586 3.820 . 0 0 "[ . 1 . 2]" 2
234 1 26 SER QB 1 29 ALA MB . . 4.260 4.143 3.889 4.263 0.003 20 0 "[ . 1 . 2]" 2
235 1 29 ALA MB 1 30 ASN QB . . 4.260 3.770 3.607 4.267 0.007 19 0 "[ . 1 . 2]" 2
236 1 29 ALA MB 1 32 GLN HB2 . . 4.750 4.423 4.212 4.661 . 0 0 "[ . 1 . 2]" 2
237 1 11 LYS QE 1 21 VAL MG1 . . 4.370 3.261 2.060 4.373 0.003 20 0 "[ . 1 . 2]" 2
238 1 18 CYS HA 1 35 HIS HE1 . . 4.620 4.047 3.375 4.489 . 0 0 "[ . 1 . 2]" 2
239 1 14 LYS QE 1 19 GLY HA3 . . 4.150 3.790 3.483 4.149 . 0 0 "[ . 1 . 2]" 2
240 1 14 LYS QE 1 19 GLY HA2 . . 3.820 2.713 2.310 3.341 . 0 0 "[ . 1 . 2]" 2
241 1 18 CYS HB2 1 35 HIS HE1 . . 3.870 3.736 3.516 3.869 . 0 0 "[ . 1 . 2]" 2
242 1 18 CYS HB3 1 35 HIS HE1 . . 3.210 2.142 2.003 2.368 . 0 0 "[ . 1 . 2]" 2
243 1 22 PHE HZ 1 31 HIS HE1 . . 4.900 3.792 3.203 4.320 . 0 0 "[ . 1 . 2]" 2
244 1 20 LYS HD2 1 31 HIS HE1 . . 4.330 2.841 2.004 4.104 . 0 0 "[ . 1 . 2]" 2
245 1 20 LYS HD3 1 31 HIS HE1 . . 4.330 3.584 2.452 4.143 . 0 0 "[ . 1 . 2]" 2
246 1 31 HIS HE1 1 34 ILE MD . . 3.310 2.140 1.886 2.395 . 0 0 "[ . 1 . 2]" 2
247 1 31 HIS HE1 1 34 ILE MG . . 4.240 4.077 3.504 4.243 0.003 16 0 "[ . 1 . 2]" 2
248 1 31 HIS HA 1 34 ILE MG . . 4.310 3.202 2.522 3.676 . 0 0 "[ . 1 . 2]" 2
249 1 13 TYR HB3 1 28 LEU HB3 . . 4.120 2.864 2.500 3.181 . 0 0 "[ . 1 . 2]" 2
250 1 28 LEU HB3 1 28 LEU MD2 . . 3.340 2.261 2.143 2.413 . 0 0 "[ . 1 . 2]" 2
251 1 28 LEU HB2 1 28 LEU MD1 . . 3.530 2.372 2.272 2.470 . 0 0 "[ . 1 . 2]" 2
252 1 34 ILE H 1 34 ILE MD . . 4.230 3.949 3.869 3.999 . 0 0 "[ . 1 . 2]" 2
253 1 31 HIS HA 1 34 ILE MD . . 4.800 4.630 3.999 4.804 0.004 13 0 "[ . 1 . 2]" 2
254 1 34 ILE HA 1 34 ILE MD . . 4.160 4.098 4.068 4.156 . 0 0 "[ . 1 . 2]" 2
255 1 34 ILE HB 1 34 ILE MD . . 3.300 2.205 2.096 2.451 . 0 0 "[ . 1 . 2]" 2
256 1 12 PRO HA 1 13 TYR QD . . 4.850 4.627 3.924 4.848 . 0 0 "[ . 1 . 2]" 2
257 1 27 HIS HA 1 30 ASN QB . . 3.800 3.066 2.769 3.426 . 0 0 "[ . 1 . 2]" 2
258 1 13 TYR H 1 13 TYR HB3 . . 4.160 3.894 3.698 3.990 . 0 0 "[ . 1 . 2]" 2
259 1 16 ASN QB 1 17 GLU HA . . 4.810 4.073 3.858 4.393 . 0 0 "[ . 1 . 2]" 2
260 1 13 TYR HB2 1 22 PHE HB3 . . 5.050 4.572 3.975 4.928 . 0 0 "[ . 1 . 2]" 2
261 1 13 TYR HB2 1 25 ASN HA . . 5.300 4.086 3.793 5.099 . 0 0 "[ . 1 . 2]" 2
262 1 13 TYR HB2 1 28 LEU HB3 . . 4.760 4.118 3.773 4.748 . 0 0 "[ . 1 . 2]" 2
263 1 13 TYR HB3 1 28 LEU HG . . 4.920 4.148 3.833 4.469 . 0 0 "[ . 1 . 2]" 2
264 1 13 TYR HB2 1 28 LEU HB2 . . 4.230 3.259 2.904 3.800 . 0 0 "[ . 1 . 2]" 2
265 1 13 TYR HB2 1 28 LEU MD2 . . 3.700 3.253 2.985 3.571 . 0 0 "[ . 1 . 2]" 2
266 1 34 ILE HA 1 34 ILE HG12 . . 4.040 3.896 3.799 3.937 . 0 0 "[ . 1 . 2]" 2
267 1 34 ILE HA 1 34 ILE HG13 . . 4.040 3.568 3.549 3.602 . 0 0 "[ . 1 . 2]" 2
268 1 34 ILE HA 1 34 ILE MG . . 3.230 2.430 2.359 2.468 . 0 0 "[ . 1 . 2]" 2
269 1 26 SER QB 1 27 HIS HD2 . . 4.850 3.851 2.711 4.817 . 0 0 "[ . 1 . 2]" 2
270 1 26 SER HA 1 30 ASN H . . 4.830 3.619 3.440 3.836 . 0 0 "[ . 1 . 2]" 2
271 1 26 SER HA 1 29 ALA MB . . 3.310 2.525 2.338 2.803 . 0 0 "[ . 1 . 2]" 2
272 1 14 LYS HB3 1 14 LYS QE . . 4.750 3.932 3.177 4.204 . 0 0 "[ . 1 . 2]" 2
273 1 11 LYS QE 1 14 LYS HB2 . . 5.260 4.123 2.671 5.266 0.006 20 0 "[ . 1 . 2]" 2
274 1 14 LYS HB3 1 21 VAL MG2 . . 4.210 3.823 3.487 4.153 . 0 0 "[ . 1 . 2]" 2
275 1 14 LYS HB2 1 21 VAL MG2 . . 3.950 2.386 2.026 2.758 . 0 0 "[ . 1 . 2]" 2
276 1 17 GLU H 1 17 GLU HG2 . . 4.550 3.287 2.194 4.433 . 0 0 "[ . 1 . 2]" 2
277 1 31 HIS HD2 1 32 GLN QG . . 3.940 3.011 2.520 3.927 . 0 0 "[ . 1 . 2]" 2
278 1 28 LEU HG 1 32 GLN QG . . 4.090 2.991 2.418 4.113 0.023 20 0 "[ . 1 . 2]" 2
279 1 28 LEU MD1 1 32 GLN QG . . 3.630 2.385 2.006 3.329 . 0 0 "[ . 1 . 2]" 2
280 1 13 TYR QD 1 14 LYS H . . 4.620 4.394 4.035 4.619 . 0 0 "[ . 1 . 2]" 2
281 1 13 TYR HA 1 13 TYR QD . . 3.470 2.665 2.013 2.957 . 0 0 "[ . 1 . 2]" 2
282 1 13 TYR QD 1 25 ASN HA . . 3.760 3.029 2.658 3.297 . 0 0 "[ . 1 . 2]" 2
283 1 13 TYR QD 1 28 LEU HB3 . . 4.520 3.847 3.354 4.373 . 0 0 "[ . 1 . 2]" 2
284 1 13 TYR QD 1 28 LEU HB2 . . 4.760 4.180 3.778 4.713 . 0 0 "[ . 1 . 2]" 2
285 1 13 TYR QD 1 28 LEU MD2 . . 3.540 2.552 1.978 3.309 . 0 0 "[ . 1 . 2]" 2
286 1 32 GLN HA 1 35 HIS HD2 . . 3.490 2.064 1.998 2.283 . 0 0 "[ . 1 . 2]" 2
287 1 32 GLN HA 1 33 ARG HA . . 4.920 4.902 4.859 4.933 0.013 20 0 "[ . 1 . 2]" 2
288 1 32 GLN HA 1 32 GLN QG . . 3.470 2.337 2.130 2.635 . 0 0 "[ . 1 . 2]" 2
289 1 28 LEU MD1 1 32 GLN HA . . 4.890 4.397 4.170 4.769 . 0 0 "[ . 1 . 2]" 2
290 1 31 HIS HA 1 34 ILE H . . 4.470 3.769 3.539 3.999 . 0 0 "[ . 1 . 2]" 2
291 1 22 PHE QD 1 28 LEU H . . 4.350 3.927 3.797 4.154 . 0 0 "[ . 1 . 2]" 2
292 1 31 HIS HA 1 31 HIS HD2 . . 4.880 4.688 4.578 4.777 . 0 0 "[ . 1 . 2]" 2
293 1 22 PHE QD 1 27 HIS QB . . 3.340 2.327 1.990 2.641 . 0 0 "[ . 1 . 2]" 2
294 1 22 PHE QD 1 28 LEU HB3 . . 4.550 3.926 3.737 4.325 . 0 0 "[ . 1 . 2]" 2
295 1 22 PHE QD 1 28 LEU HG . . 4.700 4.544 4.427 4.696 . 0 0 "[ . 1 . 2]" 2
296 1 22 PHE QD 1 28 LEU HB2 . . 3.870 2.221 2.014 2.659 . 0 0 "[ . 1 . 2]" 2
297 1 22 PHE QD 1 28 LEU MD1 . . 3.430 2.352 2.116 2.539 . 0 0 "[ . 1 . 2]" 2
298 1 21 VAL MG1 1 22 PHE QD . . 4.980 4.260 4.004 4.474 . 0 0 "[ . 1 . 2]" 2
299 1 21 VAL MG2 1 22 PHE QD . . 5.500 5.006 4.726 5.250 . 0 0 "[ . 1 . 2]" 2
300 1 21 VAL HB 1 22 PHE H . . 4.080 3.967 3.761 4.080 . 0 0 "[ . 1 . 2]" 2
301 1 20 LYS HB2 1 22 PHE HZ . . 4.620 3.196 2.515 3.938 . 0 0 "[ . 1 . 2]" 2
302 1 33 ARG HA 1 33 ARG QD . . 4.290 3.317 1.996 4.365 0.075 12 0 "[ . 1 . 2]" 2
303 1 15 CYS HB2 1 20 LYS HB3 . . 4.850 4.361 3.983 4.852 0.002 16 0 "[ . 1 . 2]" 2
304 1 32 GLN HB2 1 33 ARG HA . . 5.330 4.495 4.370 4.652 . 0 0 "[ . 1 . 2]" 2
305 1 17 GLU HA 1 17 GLU HG2 . . 4.030 3.080 2.313 3.657 . 0 0 "[ . 1 . 2]" 2
306 1 17 GLU HA 1 17 GLU HG3 . . 4.030 3.008 2.216 3.847 . 0 0 "[ . 1 . 2]" 2
307 1 33 ARG HA 1 33 ARG HG2 . . 4.050 2.959 2.317 3.944 . 0 0 "[ . 1 . 2]" 2
308 1 17 GLU HB2 1 18 CYS HA . . 5.500 4.758 4.531 5.526 0.026 18 0 "[ . 1 . 2]" 2
309 1 17 GLU HB3 1 18 CYS HA . . 5.500 4.383 4.076 4.872 . 0 0 "[ . 1 . 2]" 2
310 1 20 LYS HA 1 20 LYS HG3 . . 3.690 2.875 2.523 3.129 . 0 0 "[ . 1 . 2]" 2
311 1 20 LYS HA 1 20 LYS HG2 . . 3.680 2.386 2.220 2.650 . 0 0 "[ . 1 . 2]" 2
312 1 20 LYS HA 1 21 VAL MG2 . . 3.770 3.296 3.154 3.466 . 0 0 "[ . 1 . 2]" 2
313 1 28 LEU HA 1 32 GLN H . . 4.900 3.928 3.537 4.495 . 0 0 "[ . 1 . 2]" 2
314 1 28 LEU HA 1 31 HIS H . . 4.150 3.547 3.362 3.719 . 0 0 "[ . 1 . 2]" 2
315 1 22 PHE QD 1 28 LEU HA . . 4.100 2.844 2.633 3.059 . 0 0 "[ . 1 . 2]" 2
316 1 22 PHE HB3 1 28 LEU HA . . 4.920 4.451 3.974 4.660 . 0 0 "[ . 1 . 2]" 2
317 1 28 LEU HA 1 31 HIS HB2 . . 3.710 3.613 3.406 3.713 0.003 12 0 "[ . 1 . 2]" 2
318 1 28 LEU HA 1 28 LEU HG . . 4.000 3.297 3.211 3.415 . 0 0 "[ . 1 . 2]" 2
319 1 28 LEU HA 1 28 LEU MD1 . . 3.180 2.128 1.974 2.330 . 0 0 "[ . 1 . 2]" 2
320 1 15 CYS HB3 1 22 PHE QE . . 4.230 3.404 3.124 3.808 . 0 0 "[ . 1 . 2]" 2
321 1 22 PHE QE 1 28 LEU HA . . 4.250 3.048 2.724 3.252 . 0 0 "[ . 1 . 2]" 2
322 1 22 PHE QE 1 31 HIS HB3 . . 4.740 3.452 3.238 3.749 . 0 0 "[ . 1 . 2]" 2
323 1 20 LYS HB2 1 22 PHE QE . . 4.020 3.072 2.800 3.387 . 0 0 "[ . 1 . 2]" 2
324 1 11 LYS QB 1 21 VAL MG1 . . 3.880 3.057 2.021 3.802 . 0 0 "[ . 1 . 2]" 2
325 1 15 CYS HB2 1 22 PHE QE . . 3.610 2.282 2.000 2.839 . 0 0 "[ . 1 . 2]" 2
326 1 20 LYS HB3 1 22 PHE QE . . 3.970 3.143 2.853 3.564 . 0 0 "[ . 1 . 2]" 2
327 1 22 PHE QE 1 28 LEU MD1 . . 3.700 2.223 2.019 2.448 . 0 0 "[ . 1 . 2]" 2
328 1 18 CYS HB2 1 19 GLY H . . 4.810 3.597 3.526 3.764 . 0 0 "[ . 1 . 2]" 2
329 1 18 CYS H 1 18 CYS HB2 . . 4.060 3.702 3.648 3.783 . 0 0 "[ . 1 . 2]" 2
330 1 18 CYS HB2 1 20 LYS HG3 . . 4.770 3.839 3.597 4.076 . 0 0 "[ . 1 . 2]" 2
331 1 18 CYS HB2 1 20 LYS HB2 . . 5.500 5.068 4.801 5.318 . 0 0 "[ . 1 . 2]" 2
332 1 17 GLU HB2 1 18 CYS HB3 . . 5.330 4.244 3.938 5.327 . 0 0 "[ . 1 . 2]" 2
333 1 10 GLU HA 1 11 LYS QB . . 4.620 4.373 4.117 4.620 . 0 0 "[ . 1 . 2]" 2
334 1 25 ASN HA 1 28 LEU HB3 . . 3.470 3.020 2.868 3.126 . 0 0 "[ . 1 . 2]" 2
335 1 27 HIS QB 1 28 LEU HB3 . . 5.500 4.478 4.350 4.589 . 0 0 "[ . 1 . 2]" 2
336 1 25 ASN HA 1 28 LEU HG . . 5.400 5.251 5.026 5.401 0.001 18 0 "[ . 1 . 2]" 2
337 1 25 ASN HA 1 28 LEU HB2 . . 4.230 4.034 3.743 4.226 . 0 0 "[ . 1 . 2]" 2
338 1 25 ASN HA 1 28 LEU MD2 . . 4.040 3.673 3.408 3.908 . 0 0 "[ . 1 . 2]" 2
339 1 24 GLN HA 1 25 ASN HA . . 4.730 4.321 4.302 4.361 . 0 0 "[ . 1 . 2]" 2
340 1 13 TYR HB3 1 25 ASN HA . . 4.310 3.486 3.170 4.174 . 0 0 "[ . 1 . 2]" 2
341 1 22 PHE HZ 1 31 HIS HB3 . . 4.350 3.405 3.069 3.912 . 0 0 "[ . 1 . 2]" 2
342 1 22 PHE HZ 1 31 HIS HB2 . . 3.950 3.060 2.547 3.557 . 0 0 "[ . 1 . 2]" 2
343 1 20 LYS HB3 1 22 PHE HZ . . 4.230 3.054 2.577 3.821 . 0 0 "[ . 1 . 2]" 2
344 1 29 ALA HA 1 33 ARG H . . 5.500 4.924 4.316 5.275 . 0 0 "[ . 1 . 2]" 2
345 1 28 LEU HA 1 29 ALA HA . . 4.880 4.820 4.760 4.853 . 0 0 "[ . 1 . 2]" 2
346 1 29 ALA HA 1 32 GLN QG . . 3.990 3.525 3.029 3.990 . 0 0 "[ . 1 . 2]" 2
347 1 29 ALA HA 1 32 GLN HB2 . . 3.660 3.061 2.870 3.380 . 0 0 "[ . 1 . 2]" 2
348 1 28 LEU HB3 1 29 ALA HA . . 4.680 4.390 4.317 4.483 . 0 0 "[ . 1 . 2]" 2
349 1 28 LEU HG 1 29 ALA HA . . 4.230 3.342 3.162 3.701 . 0 0 "[ . 1 . 2]" 2
350 1 28 LEU MD1 1 29 ALA HA . . 4.810 4.349 3.946 4.671 . 0 0 "[ . 1 . 2]" 2
351 1 28 LEU MD2 1 29 ALA HA . . 5.260 4.592 4.355 4.862 . 0 0 "[ . 1 . 2]" 2
352 1 33 ARG H 1 33 ARG HB2 . . 3.820 2.794 2.441 3.584 . 0 0 "[ . 1 . 2]" 2
353 1 33 ARG H 1 33 ARG HB3 . . 3.820 3.278 2.280 3.600 . 0 0 "[ . 1 . 2]" 2
354 1 13 TYR QD 1 24 GLN HA . . 4.800 3.901 3.315 4.472 . 0 0 "[ . 1 . 2]" 2
355 1 14 LYS QD 1 19 GLY HA2 . . 4.760 4.449 3.665 4.761 0.001 10 0 "[ . 1 . 2]" 2
356 1 35 HIS HB3 1 35 HIS HD2 . . 3.970 3.704 3.554 3.942 . 0 0 "[ . 1 . 2]" 2
357 1 32 GLN QG 1 35 HIS HD2 . . 4.150 3.279 2.666 3.812 . 0 0 "[ . 1 . 2]" 2
358 1 32 GLN HB3 1 35 HIS HD2 . . 4.860 4.026 3.521 4.459 . 0 0 "[ . 1 . 2]" 2
359 1 15 CYS HB2 1 19 GLY H . . 4.520 4.399 4.185 4.516 . 0 0 "[ . 1 . 2]" 2
360 1 15 CYS HB2 1 22 PHE QD . . 4.800 4.138 3.877 4.486 . 0 0 "[ . 1 . 2]" 2
361 1 15 CYS HB3 1 31 HIS HD2 . . 3.840 3.489 3.184 3.836 . 0 0 "[ . 1 . 2]" 2
362 1 14 LYS HA 1 15 CYS HB3 . . 5.000 4.732 4.504 4.813 . 0 0 "[ . 1 . 2]" 2
363 1 14 LYS HA 1 15 CYS HB2 . . 4.840 4.443 4.368 4.665 . 0 0 "[ . 1 . 2]" 2
364 1 11 LYS HA 1 11 LYS QD . . 4.480 3.134 1.976 4.447 . 0 0 "[ . 1 . 2]" 2
365 1 17 GLU HB3 1 18 CYS HB3 . . 5.330 4.072 3.604 4.633 . 0 0 "[ . 1 . 2]" 2
366 1 15 CYS HB3 1 20 LYS HB2 . . 4.380 2.560 2.263 2.910 . 0 0 "[ . 1 . 2]" 2
367 1 15 CYS HB2 1 20 LYS HB2 . . 4.600 3.252 2.854 3.679 . 0 0 "[ . 1 . 2]" 2
368 1 15 CYS HB3 1 20 LYS HB3 . . 4.610 4.076 3.770 4.415 . 0 0 "[ . 1 . 2]" 2
369 1 15 CYS HB2 1 28 LEU HB2 . . 5.500 5.068 4.763 5.477 . 0 0 "[ . 1 . 2]" 2
370 1 15 CYS HB3 1 28 LEU MD1 . . 3.860 3.573 3.304 3.863 0.003 18 0 "[ . 1 . 2]" 2
371 1 11 LYS QD 1 21 VAL MG1 . . 4.020 2.945 1.929 4.019 . 0 0 "[ . 1 . 2]" 2
372 1 20 LYS H 1 20 LYS HD2 . . 5.500 4.772 4.063 5.458 . 0 0 "[ . 1 . 2]" 2
373 1 20 LYS H 1 20 LYS HD3 . . 5.500 5.020 4.046 5.460 . 0 0 "[ . 1 . 2]" 2
374 1 31 HIS HD2 1 35 HIS HD2 . . 4.250 3.791 3.052 4.249 . 0 0 "[ . 1 . 2]" 2
375 1 20 LYS HA 1 20 LYS HD2 . . 4.870 4.600 4.417 4.745 . 0 0 "[ . 1 . 2]" 2
376 1 20 LYS HA 1 20 LYS HD3 . . 4.870 4.344 4.004 4.567 . 0 0 "[ . 1 . 2]" 2
377 1 31 HIS HD2 1 32 GLN HA . . 3.970 3.338 2.917 3.907 . 0 0 "[ . 1 . 2]" 2
378 1 20 LYS HB3 1 20 LYS HD3 . . 4.210 2.539 2.238 2.972 . 0 0 "[ . 1 . 2]" 2
379 1 31 HIS HB3 1 31 HIS HD2 . . 3.780 2.724 2.693 2.778 . 0 0 "[ . 1 . 2]" 2
380 1 15 CYS HB2 1 31 HIS HD2 . . 3.310 2.325 2.063 2.480 . 0 0 "[ . 1 . 2]" 2
381 1 31 HIS HB2 1 32 GLN H . . 4.210 3.844 3.672 3.932 . 0 0 "[ . 1 . 2]" 2
382 1 22 PHE QE 1 31 HIS HB2 . . 4.040 3.253 2.787 3.573 . 0 0 "[ . 1 . 2]" 2
383 1 35 HIS HB2 1 35 HIS HD2 . . 3.970 2.710 2.689 2.890 . 0 0 "[ . 1 . 2]" 2
384 1 28 LEU MD1 1 31 HIS HB3 . . 4.250 3.137 2.928 3.295 . 0 0 "[ . 1 . 2]" 2
385 1 32 GLN H 1 32 GLN HB3 . . 3.700 3.594 3.546 3.620 . 0 0 "[ . 1 . 2]" 2
386 1 32 GLN HB3 1 32 GLN HE22 . . 5.500 4.413 3.809 5.029 . 0 0 "[ . 1 . 2]" 2
387 1 32 GLN HB3 1 33 ARG H . . 5.410 3.776 3.423 3.966 . 0 0 "[ . 1 . 2]" 2
388 1 29 ALA HA 1 32 GLN HB3 . . 5.060 4.665 4.474 4.987 . 0 0 "[ . 1 . 2]" 2
389 1 32 GLN HB3 1 33 ARG HA . . 5.320 4.387 4.124 4.568 . 0 0 "[ . 1 . 2]" 2
390 1 33 ARG HA 1 33 ARG HG3 . . 4.050 3.571 3.146 3.784 . 0 0 "[ . 1 . 2]" 2
391 1 11 LYS HA 1 12 PRO HG3 . . 4.910 4.463 4.350 4.793 . 0 0 "[ . 1 . 2]" 2
392 1 11 LYS HA 1 12 PRO HG2 . . 4.910 4.411 4.161 4.618 . 0 0 "[ . 1 . 2]" 2
393 1 12 PRO HG3 1 21 VAL MG1 . . 5.260 4.843 4.176 5.274 0.014 16 0 "[ . 1 . 2]" 2
394 1 20 LYS H 1 20 LYS HG2 . . 4.650 4.172 3.886 4.423 . 0 0 "[ . 1 . 2]" 2
395 1 20 LYS HG3 1 21 VAL H . . 4.720 4.513 4.236 4.686 . 0 0 "[ . 1 . 2]" 2
396 1 22 PHE QD 1 28 LEU MD2 . . 4.920 3.484 2.925 3.772 . 0 0 "[ . 1 . 2]" 2
397 1 13 TYR HA 1 28 LEU MD2 . . 4.020 2.520 2.134 2.919 . 0 0 "[ . 1 . 2]" 2
398 1 28 LEU HA 1 28 LEU MD2 . . 4.600 3.917 3.866 3.970 . 0 0 "[ . 1 . 2]" 2
399 1 13 TYR HB3 1 28 LEU MD2 . . 3.380 1.890 1.778 2.131 . 0 0 "[ . 1 . 2]" 2
400 1 11 LYS HA 1 12 PRO HD2 . . 3.220 2.281 2.000 2.529 . 0 0 "[ . 1 . 2]" 2
401 1 11 LYS HA 1 12 PRO HD3 . . 3.220 2.373 2.255 3.070 . 0 0 "[ . 1 . 2]" 2
402 1 11 LYS HG2 1 12 PRO HD2 . . 5.500 3.828 2.525 5.418 . 0 0 "[ . 1 . 2]" 2
403 1 11 LYS HG3 1 12 PRO HD2 . . 5.500 3.806 1.995 5.218 . 0 0 "[ . 1 . 2]" 2
404 1 11 LYS HG2 1 12 PRO HD3 . . 5.500 4.749 3.579 5.500 . 0 0 "[ . 1 . 2]" 2
405 1 11 LYS HG3 1 12 PRO HD3 . . 5.500 4.739 3.316 5.499 . 0 0 "[ . 1 . 2]" 2
406 1 14 LYS HG3 1 19 GLY HA2 . . 4.490 3.982 3.411 4.480 . 0 0 "[ . 1 . 2]" 2
407 1 14 LYS HG3 1 21 VAL MG2 . . 4.070 2.157 1.879 2.585 . 0 0 "[ . 1 . 2]" 2
408 1 14 LYS HG2 1 21 VAL MG2 . . 4.070 3.522 2.484 3.940 . 0 0 "[ . 1 . 2]" 2
409 1 42 GLY HA2 1 43 PRO QD . . 3.740 2.431 1.952 3.468 . 0 0 "[ . 1 . 2]" 2
410 1 12 PRO HG2 1 21 VAL MG1 . . 5.260 3.828 3.207 4.350 . 0 0 "[ . 1 . 2]" 2
411 1 18 CYS HB3 1 19 GLY H . . 4.920 3.877 3.803 4.003 . 0 0 "[ . 1 . 2]" 2
412 1 20 LYS HB3 1 20 LYS HD2 . . 4.210 3.218 2.598 3.831 . 0 0 "[ . 1 . 2]" 2
413 1 20 LYS HA 1 21 VAL HB . . 4.680 4.569 4.473 4.679 . 0 0 "[ . 1 . 2]" 2
414 1 13 TYR HB3 1 28 LEU HB2 . . 3.880 2.424 1.998 2.968 . 0 0 "[ . 1 . 2]" 2
415 1 28 LEU MD1 1 31 HIS HB2 . . 4.650 4.477 4.146 4.643 . 0 0 "[ . 1 . 2]" 2
416 1 10 GLU H 1 10 GLU QB . . 3.650 2.587 2.177 3.246 . 0 0 "[ . 1 . 2]" 2
417 1 10 GLU H 1 10 GLU QG . . 4.650 3.139 1.894 4.432 . 0 0 "[ . 1 . 2]" 2
418 1 10 GLU QB 1 11 LYS H . . 4.030 3.536 2.658 3.985 . 0 0 "[ . 1 . 2]" 2
419 1 11 LYS H 1 11 LYS QG . . 4.350 3.131 1.883 4.271 . 0 0 "[ . 1 . 2]" 2
420 1 11 LYS H 1 12 PRO QD . . 5.010 4.150 2.737 4.376 . 0 0 "[ . 1 . 2]" 2
421 1 11 LYS HA 1 12 PRO QG . . 4.310 3.948 3.858 4.086 . 0 0 "[ . 1 . 2]" 2
422 1 11 LYS QB 1 12 PRO QD . . 3.960 2.561 1.975 3.754 . 0 0 "[ . 1 . 2]" 2
423 1 11 LYS QG 1 12 PRO QD . . 4.130 3.114 1.973 4.066 . 0 0 "[ . 1 . 2]" 2
424 1 12 PRO QB 1 13 TYR H . . 3.560 2.900 2.784 3.101 . 0 0 "[ . 1 . 2]" 2
425 1 12 PRO QB 1 13 TYR QD . . 4.490 2.773 2.044 3.463 . 0 0 "[ . 1 . 2]" 2
426 1 12 PRO QG 1 13 TYR H . . 3.950 1.993 1.878 2.214 . 0 0 "[ . 1 . 2]" 2
427 1 12 PRO QG 1 13 TYR QD . . 4.360 2.938 2.245 3.711 . 0 0 "[ . 1 . 2]" 2
428 1 12 PRO QG 1 13 TYR QE . . 4.530 3.966 3.250 4.540 0.010 16 0 "[ . 1 . 2]" 2
429 1 12 PRO QG 1 21 VAL MG1 . . 4.510 3.690 3.109 4.152 . 0 0 "[ . 1 . 2]" 2
430 1 12 PRO QD 1 13 TYR H . . 3.960 2.674 2.609 2.720 . 0 0 "[ . 1 . 2]" 2
431 1 12 PRO QD 1 13 TYR QD . . 5.200 4.710 4.140 5.002 . 0 0 "[ . 1 . 2]" 2
432 1 13 TYR QD 1 25 ASN QB . . 4.640 3.486 3.035 4.213 . 0 0 "[ . 1 . 2]" 2
433 1 13 TYR QE 1 25 ASN QB . . 3.830 2.394 2.044 2.709 . 0 0 "[ . 1 . 2]" 2
434 1 14 LYS QE 1 14 LYS QG . . 3.460 2.213 2.068 2.341 . 0 0 "[ . 1 . 2]" 2
435 1 14 LYS QG 1 15 CYS H . . 3.300 2.758 2.051 3.040 . 0 0 "[ . 1 . 2]" 2
436 1 14 LYS QG 1 19 GLY H . . 5.130 4.521 4.197 4.803 . 0 0 "[ . 1 . 2]" 2
437 1 14 LYS QG 1 19 GLY HA2 . . 3.840 3.270 2.918 3.609 . 0 0 "[ . 1 . 2]" 2
438 1 14 LYS QG 1 20 LYS H . . 4.550 3.643 3.356 3.932 . 0 0 "[ . 1 . 2]" 2
439 1 14 LYS QG 1 21 VAL MG2 . . 3.550 2.129 1.869 2.552 . 0 0 "[ . 1 . 2]" 2
440 1 15 CYS HA 1 32 GLN QE . . 4.240 3.153 2.110 3.847 . 0 0 "[ . 1 . 2]" 2
441 1 17 GLU H 1 17 GLU QB . . 2.910 2.368 2.110 2.584 . 0 0 "[ . 1 . 2]" 2
442 1 17 GLU H 1 17 GLU QG . . 3.690 2.850 2.113 3.727 0.037 18 0 "[ . 1 . 2]" 2
443 1 17 GLU QB 1 18 CYS H . . 3.250 2.375 2.122 2.838 . 0 0 "[ . 1 . 2]" 2
444 1 17 GLU QB 1 18 CYS HA . . 4.760 4.027 3.943 4.218 . 0 0 "[ . 1 . 2]" 2
445 1 17 GLU QB 1 18 CYS HB2 . . 5.340 4.970 4.910 5.087 . 0 0 "[ . 1 . 2]" 2
446 1 17 GLU QB 1 18 CYS HB3 . . 4.560 3.656 3.550 3.734 . 0 0 "[ . 1 . 2]" 2
447 1 17 GLU QB 1 19 GLY H . . 4.630 4.249 4.143 4.579 . 0 0 "[ . 1 . 2]" 2
448 1 17 GLU QB 1 35 HIS HD2 . . 4.250 2.863 2.342 3.928 . 0 0 "[ . 1 . 2]" 2
449 1 20 LYS QD 1 21 VAL H . . 5.290 4.157 3.652 4.870 . 0 0 "[ . 1 . 2]" 2
450 1 20 LYS QD 1 22 PHE HZ . . 3.780 2.572 2.015 3.611 . 0 0 "[ . 1 . 2]" 2
451 1 20 LYS QD 1 31 HIS HE1 . . 3.540 2.596 1.993 3.446 . 0 0 "[ . 1 . 2]" 2
452 1 22 PHE HB3 1 24 GLN QB . . 4.640 4.279 3.927 4.603 . 0 0 "[ . 1 . 2]" 2
453 1 24 GLN H 1 24 GLN QB . . 3.500 2.381 2.282 2.707 . 0 0 "[ . 1 . 2]" 2
454 1 24 GLN H 1 24 GLN QG . . 4.190 3.513 2.712 4.179 . 0 0 "[ . 1 . 2]" 2
455 1 24 GLN QB 1 27 HIS H . . 3.480 2.595 2.438 2.802 . 0 0 "[ . 1 . 2]" 2
456 1 24 GLN QB 1 27 HIS HA . . 4.610 4.509 4.224 4.611 0.001 13 0 "[ . 1 . 2]" 2
457 1 24 GLN QB 1 27 HIS QB . . 4.320 2.834 2.302 3.116 . 0 0 "[ . 1 . 2]" 2
458 1 24 GLN QB 1 27 HIS HD2 . . 4.580 3.827 2.808 4.555 . 0 0 "[ . 1 . 2]" 2
459 1 24 GLN QG 1 27 HIS QB . . 5.200 4.461 3.807 4.787 . 0 0 "[ . 1 . 2]" 2
460 1 28 LEU MD1 1 32 GLN QE . . 3.920 2.754 1.819 3.884 . 0 0 "[ . 1 . 2]" 2
461 1 28 LEU MD2 1 32 GLN QE . . 4.930 3.425 2.644 4.777 . 0 0 "[ . 1 . 2]" 2
462 1 29 ALA HA 1 32 GLN QE . . 5.340 4.717 3.460 5.333 . 0 0 "[ . 1 . 2]" 2
463 1 30 ASN H 1 30 ASN QD . . 4.990 4.352 4.015 4.691 . 0 0 "[ . 1 . 2]" 2
464 1 30 ASN HA 1 33 ARG QG . . 3.800 2.663 2.105 3.807 0.007 18 0 "[ . 1 . 2]" 2
465 1 30 ASN QD 1 31 HIS H . . 5.330 4.778 2.922 5.342 0.012 19 0 "[ . 1 . 2]" 2
466 1 31 HIS HE1 1 34 ILE QG . . 4.580 3.531 3.156 4.068 . 0 0 "[ . 1 . 2]" 2
467 1 32 GLN H 1 33 ARG QG . . 5.340 4.347 4.080 4.578 . 0 0 "[ . 1 . 2]" 2
468 1 32 GLN HA 1 35 HIS QB . . 4.550 3.246 2.617 3.977 . 0 0 "[ . 1 . 2]" 2
469 1 33 ARG H 1 33 ARG QG . . 3.030 2.246 2.026 2.631 . 0 0 "[ . 1 . 2]" 2
470 1 33 ARG HA 1 33 ARG QG . . 3.310 2.769 2.271 3.342 0.032 12 0 "[ . 1 . 2]" 2
471 1 33 ARG QB 1 33 ARG QD . . 3.200 2.304 2.029 2.736 . 0 0 "[ . 1 . 2]" 2
472 1 33 ARG QB 1 34 ILE H . . 3.720 2.705 2.341 3.564 . 0 0 "[ . 1 . 2]" 2
473 1 34 ILE H 1 34 ILE QG . . 3.260 2.412 2.277 2.602 . 0 0 "[ . 1 . 2]" 2
474 1 34 ILE HA 1 34 ILE QG . . 3.390 3.302 3.287 3.306 . 0 0 "[ . 1 . 2]" 2
475 1 34 ILE QG 1 35 HIS H . . 3.930 2.262 2.160 2.410 . 0 0 "[ . 1 . 2]" 2
476 1 35 HIS H 1 35 HIS QB . . 3.140 2.445 2.359 2.607 . 0 0 "[ . 1 . 2]" 2
477 1 35 HIS QB 1 35 HIS HD2 . . 3.420 2.646 2.624 2.821 . 0 0 "[ . 1 . 2]" 2
478 1 35 HIS QB 1 36 THR MG . . 5.340 3.951 3.007 5.157 . 0 0 "[ . 1 . 2]" 2
479 1 38 VAL H 1 38 VAL QG . . 3.980 2.152 1.831 2.899 . 0 0 "[ . 1 . 2]" 2
480 1 38 VAL QG 1 39 LYS H . . 4.270 2.787 1.871 3.711 . 0 0 "[ . 1 . 2]" 2
481 1 39 LYS H 1 39 LYS QB . . 3.490 2.673 2.217 3.271 . 0 0 "[ . 1 . 2]" 2
482 1 39 LYS HA 1 40 PRO QD . . 3.290 2.059 1.894 2.267 . 0 0 "[ . 1 . 2]" 2
483 1 39 LYS QB 1 40 PRO QD . . 3.970 3.051 1.973 3.820 . 0 0 "[ . 1 . 2]" 2
484 1 39 LYS QG 1 40 PRO QD . . 4.750 3.309 1.809 4.208 . 0 0 "[ . 1 . 2]" 2
485 1 42 GLY QA 1 43 PRO QD . . 3.280 1.987 1.852 2.239 . 0 0 "[ . 1 . 2]" 2
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