NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
507914 |
2enh   |
10175 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2enh
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 28
_Distance_constraint_stats_list.Viol_total 0.789
_Distance_constraint_stats_list.Viol_max 0.004
_Distance_constraint_stats_list.Viol_rms 0.0006
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0014
_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 0.009 0.002 13 0 "[ . 1 . 2]"
1 18 CYS 0.023 0.004 19 0 "[ . 1 . 2]"
1 31 HIS 0.008 0.002 19 0 "[ . 1 . 2]"
1 35 HIS 0.006 0.002 15 0 "[ . 1 . 2]"
2 1 ZN 0.033 0.004 19 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 2.270 2.392 0.002 19 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.290 3.248 3.369 0.002 13 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.254 2.186 2.386 0.004 15 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.444 3.309 3.514 0.004 19 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.049 1.909 2.102 0.002 19 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 1.947 1.898 2.053 0.002 15 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.771 3.572 3.960 0.000 16 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.522 3.320 3.720 0.000 17 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.548 3.350 3.719 . 0 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.355 3.318 3.475 0.002 19 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.688 3.569 3.722 0.002 15 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.113 2.998 3.552 0.002 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 446
_Distance_constraint_stats_list.Viol_count 97
_Distance_constraint_stats_list.Viol_total 27.906
_Distance_constraint_stats_list.Viol_max 0.108
_Distance_constraint_stats_list.Viol_rms 0.0026
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0144
_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 8 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLU 0.078 0.027 11 0 "[ . 1 . 2]"
1 11 LYS 0.501 0.108 17 0 "[ . 1 . 2]"
1 12 PRO 0.200 0.108 17 0 "[ . 1 . 2]"
1 13 TYR 0.077 0.052 15 0 "[ . 1 . 2]"
1 14 GLU 0.068 0.029 19 0 "[ . 1 . 2]"
1 15 CYS 0.079 0.029 13 0 "[ . 1 . 2]"
1 16 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ARG 0.072 0.029 19 0 "[ . 1 . 2]"
1 20 LYS 0.049 0.029 13 0 "[ . 1 . 2]"
1 21 ALA 0.046 0.023 15 0 "[ . 1 . 2]"
1 22 PHE 0.083 0.052 15 0 "[ . 1 . 2]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 HIS 0.011 0.006 10 0 "[ . 1 . 2]"
1 25 HIS 0.074 0.025 13 0 "[ . 1 . 2]"
1 26 ALA 0.198 0.050 16 0 "[ . 1 . 2]"
1 27 SER 0.016 0.005 18 0 "[ . 1 . 2]"
1 28 LEU 0.192 0.035 16 0 "[ . 1 . 2]"
1 29 THR 0.296 0.050 16 0 "[ . 1 . 2]"
1 30 GLN 0.186 0.079 16 0 "[ . 1 . 2]"
1 31 HIS 0.036 0.011 16 0 "[ . 1 . 2]"
1 32 GLN 0.008 0.005 15 0 "[ . 1 . 2]"
1 33 ARG 0.053 0.053 19 0 "[ . 1 . 2]"
1 34 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLU 0.006 0.006 15 0 "[ . 1 . 2]"
1 39 LYS 0.006 0.006 15 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 15 CYS HA 1 16 ASP H . . 3.130 2.307 2.140 2.584 . 0 0 "[ . 1 . 2]" 2
2 1 16 ASP H 1 16 ASP QB . . 3.560 2.437 2.234 2.760 . 0 0 "[ . 1 . 2]" 2
3 1 16 ASP H 1 28 LEU MD1 . . 4.490 4.058 3.379 4.489 . 0 0 "[ . 1 . 2]" 2
4 1 15 CYS H 1 20 LYS H . . 4.650 2.650 2.184 3.236 . 0 0 "[ . 1 . 2]" 2
5 1 15 CYS HB3 1 20 LYS H . . 3.650 1.939 1.884 2.087 . 0 0 "[ . 1 . 2]" 2
6 1 15 CYS HB2 1 20 LYS H . . 4.190 2.698 2.124 3.132 . 0 0 "[ . 1 . 2]" 2
7 1 20 LYS H 1 20 LYS HB3 . . 3.800 2.945 2.563 3.514 . 0 0 "[ . 1 . 2]" 2
8 1 11 LYS H 1 11 LYS QD . . 5.140 3.651 1.885 4.934 . 0 0 "[ . 1 . 2]" 2
9 1 16 ASP H 1 17 VAL H . . 3.670 2.491 1.831 2.910 . 0 0 "[ . 1 . 2]" 2
10 1 17 VAL H 1 18 CYS H . . 3.280 2.319 1.956 2.860 . 0 0 "[ . 1 . 2]" 2
11 1 10 GLU HA 1 11 LYS H . . 3.450 2.781 2.138 3.477 0.027 11 0 "[ . 1 . 2]" 2
12 1 11 LYS H 1 12 PRO QD . . 4.980 3.728 2.145 4.379 . 0 0 "[ . 1 . 2]" 2
13 1 16 ASP QB 1 17 VAL H . . 4.190 3.320 2.379 3.790 . 0 0 "[ . 1 . 2]" 2
14 1 17 VAL H 1 17 VAL HB . . 3.200 2.615 2.463 2.752 . 0 0 "[ . 1 . 2]" 2
15 1 17 VAL H 1 17 VAL MG1 . . 4.080 3.827 3.761 3.887 . 0 0 "[ . 1 . 2]" 2
16 1 17 VAL H 1 17 VAL MG2 . . 4.080 2.623 2.082 2.982 . 0 0 "[ . 1 . 2]" 2
17 1 16 ASP H 1 32 GLN HE22 . . 5.180 3.694 1.864 5.171 . 0 0 "[ . 1 . 2]" 2
18 1 16 ASP H 1 32 GLN HE21 . . 5.180 3.795 2.590 5.119 . 0 0 "[ . 1 . 2]" 2
19 1 27 SER H 1 27 SER HB2 . . 4.160 2.467 2.181 3.589 . 0 0 "[ . 1 . 2]" 2
20 1 25 HIS HA 1 27 SER H . . 5.140 4.535 3.649 4.901 . 0 0 "[ . 1 . 2]" 2
21 1 26 ALA MB 1 27 SER H . . 4.020 2.448 2.147 2.888 . 0 0 "[ . 1 . 2]" 2
22 1 10 GLU H 1 10 GLU QG . . 4.540 3.054 1.978 4.139 . 0 0 "[ . 1 . 2]" 2
23 1 29 THR H 1 30 GLN H . . 3.490 2.792 2.668 2.912 . 0 0 "[ . 1 . 2]" 2
24 1 28 LEU H 1 30 GLN H . . 4.430 3.941 3.587 4.435 0.005 15 0 "[ . 1 . 2]" 2
25 1 26 ALA HA 1 30 GLN H . . 4.660 3.816 3.253 4.248 . 0 0 "[ . 1 . 2]" 2
26 1 30 GLN H 1 30 GLN HG2 . . 4.860 4.031 2.543 4.669 . 0 0 "[ . 1 . 2]" 2
27 1 30 GLN H 1 30 GLN HB2 . . 3.510 2.556 2.183 3.583 0.073 11 0 "[ . 1 . 2]" 2
28 1 30 GLN H 1 30 GLN HB3 . . 3.510 2.907 2.244 3.589 0.079 16 0 "[ . 1 . 2]" 2
29 1 29 THR MG 1 30 GLN H . . 4.320 2.411 1.920 3.169 . 0 0 "[ . 1 . 2]" 2
30 1 26 ALA MB 1 30 GLN H . . 4.870 4.358 3.855 4.812 . 0 0 "[ . 1 . 2]" 2
31 1 31 HIS H 1 32 GLN H . . 3.450 2.806 2.586 3.123 . 0 0 "[ . 1 . 2]" 2
32 1 22 PHE QE 1 31 HIS H . . 5.500 4.932 4.476 5.501 0.001 14 0 "[ . 1 . 2]" 2
33 1 31 HIS H 1 31 HIS HD2 . . 5.500 4.639 4.358 4.848 . 0 0 "[ . 1 . 2]" 2
34 1 31 HIS H 1 31 HIS HB2 . . 3.250 2.875 2.741 3.023 . 0 0 "[ . 1 . 2]" 2
35 1 31 HIS H 1 31 HIS HB3 . . 3.250 2.246 2.175 2.341 . 0 0 "[ . 1 . 2]" 2
36 1 15 CYS H 1 22 PHE QD . . 4.770 3.918 3.222 4.673 . 0 0 "[ . 1 . 2]" 2
37 1 15 CYS H 1 20 LYS HB3 . . 4.980 3.980 3.536 4.607 . 0 0 "[ . 1 . 2]" 2
38 1 15 CYS H 1 19 ARG H . . 4.560 4.258 3.878 4.581 0.021 13 0 "[ . 1 . 2]" 2
39 1 13 TYR H 1 13 TYR QD . . 3.660 2.809 2.253 3.494 . 0 0 "[ . 1 . 2]" 2
40 1 15 CYS H 1 22 PHE QE . . 4.270 3.066 2.293 3.880 . 0 0 "[ . 1 . 2]" 2
41 1 15 CYS H 1 21 ALA HA . . 4.230 4.107 3.917 4.231 0.001 16 0 "[ . 1 . 2]" 2
42 1 14 GLU HA 1 15 CYS H . . 2.960 2.235 2.138 2.377 . 0 0 "[ . 1 . 2]" 2
43 1 12 PRO HA 1 13 TYR H . . 3.490 3.383 3.289 3.493 0.003 8 0 "[ . 1 . 2]" 2
44 1 15 CYS H 1 19 ARG HA . . 4.670 3.363 2.614 3.921 . 0 0 "[ . 1 . 2]" 2
45 1 12 PRO QD 1 13 TYR H . . 3.790 2.795 2.619 2.965 . 0 0 "[ . 1 . 2]" 2
46 1 15 CYS H 1 15 CYS HB3 . . 3.270 2.746 2.536 2.964 . 0 0 "[ . 1 . 2]" 2
47 1 15 CYS H 1 15 CYS HB2 . . 3.370 2.417 2.200 2.696 . 0 0 "[ . 1 . 2]" 2
48 1 13 TYR H 1 13 TYR HB2 . . 3.370 2.740 2.450 3.004 . 0 0 "[ . 1 . 2]" 2
49 1 14 GLU QG 1 15 CYS H . . 4.110 2.561 2.128 3.491 . 0 0 "[ . 1 . 2]" 2
50 1 14 GLU QB 1 15 CYS H . . 3.990 3.436 2.515 3.839 . 0 0 "[ . 1 . 2]" 2
51 1 15 CYS H 1 20 LYS HB2 . . 4.980 4.323 3.220 4.978 . 0 0 "[ . 1 . 2]" 2
52 1 15 CYS H 1 21 ALA MB . . 5.500 5.150 4.853 5.348 . 0 0 "[ . 1 . 2]" 2
53 1 15 CYS H 1 28 LEU MD1 . . 4.090 3.019 2.380 3.386 . 0 0 "[ . 1 . 2]" 2
54 1 32 GLN H 1 33 ARG H . . 3.560 2.948 2.849 3.062 . 0 0 "[ . 1 . 2]" 2
55 1 31 HIS H 1 33 ARG H . . 4.860 4.230 4.073 4.480 . 0 0 "[ . 1 . 2]" 2
56 1 30 GLN HA 1 33 ARG H . . 4.230 3.918 3.713 4.159 . 0 0 "[ . 1 . 2]" 2
57 1 33 ARG H 1 33 ARG QD . . 4.500 3.713 1.839 4.337 . 0 0 "[ . 1 . 2]" 2
58 1 32 GLN HB2 1 33 ARG H . . 4.220 2.907 2.600 3.118 . 0 0 "[ . 1 . 2]" 2
59 1 33 ARG H 1 33 ARG HG3 . . 3.790 2.794 2.227 3.711 . 0 0 "[ . 1 . 2]" 2
60 1 33 ARG H 1 34 VAL MG2 . . 5.030 4.025 3.874 4.146 . 0 0 "[ . 1 . 2]" 2
61 1 32 GLN HG2 1 33 ARG H . . 5.500 4.853 4.372 5.162 . 0 0 "[ . 1 . 2]" 2
62 1 32 GLN HG3 1 33 ARG H . . 5.500 4.930 4.498 5.346 . 0 0 "[ . 1 . 2]" 2
63 1 17 VAL H 1 19 ARG H . . 4.310 2.921 2.474 3.609 . 0 0 "[ . 1 . 2]" 2
64 1 15 CYS HA 1 19 ARG H . . 5.250 4.678 4.487 4.916 . 0 0 "[ . 1 . 2]" 2
65 1 19 ARG H 1 19 ARG HA . . 2.800 2.278 2.273 2.305 . 0 0 "[ . 1 . 2]" 2
66 1 15 CYS HB3 1 19 ARG H . . 3.650 2.355 1.899 2.680 . 0 0 "[ . 1 . 2]" 2
67 1 15 CYS HB2 1 19 ARG H . . 4.310 4.089 3.639 4.319 0.009 16 0 "[ . 1 . 2]" 2
68 1 19 ARG H 1 19 ARG HG2 . . 4.600 3.666 2.749 4.600 0.000 11 0 "[ . 1 . 2]" 2
69 1 19 ARG H 1 19 ARG HG3 . . 4.600 3.948 3.235 4.383 . 0 0 "[ . 1 . 2]" 2
70 1 17 VAL HB 1 19 ARG H . . 4.810 4.321 4.198 4.535 . 0 0 "[ . 1 . 2]" 2
71 1 13 TYR H 1 22 PHE H . . 4.500 4.328 3.917 4.552 0.052 15 0 "[ . 1 . 2]" 2
72 1 22 PHE H 1 22 PHE QD . . 3.380 2.643 2.360 3.182 . 0 0 "[ . 1 . 2]" 2
73 1 22 PHE H 1 22 PHE QE . . 4.980 4.700 4.507 4.940 . 0 0 "[ . 1 . 2]" 2
74 1 21 ALA HA 1 22 PHE H . . 2.970 2.209 2.154 2.271 . 0 0 "[ . 1 . 2]" 2
75 1 14 GLU HA 1 22 PHE H . . 4.000 3.844 3.471 3.998 . 0 0 "[ . 1 . 2]" 2
76 1 22 PHE H 1 22 PHE HB3 . . 4.000 3.853 3.773 3.994 . 0 0 "[ . 1 . 2]" 2
77 1 13 TYR HB2 1 22 PHE H . . 4.180 3.167 2.386 3.954 . 0 0 "[ . 1 . 2]" 2
78 1 22 PHE H 1 22 PHE HB2 . . 3.550 2.789 2.653 3.062 . 0 0 "[ . 1 . 2]" 2
79 1 21 ALA MB 1 22 PHE H . . 3.460 2.912 2.708 3.107 . 0 0 "[ . 1 . 2]" 2
80 1 22 PHE H 1 28 LEU MD2 . . 5.480 5.044 3.897 5.458 . 0 0 "[ . 1 . 2]" 2
81 1 22 PHE H 1 28 LEU MD1 . . 5.500 4.701 4.153 5.467 . 0 0 "[ . 1 . 2]" 2
82 1 24 HIS H 1 27 SER H . . 4.570 4.337 3.935 4.575 0.005 15 0 "[ . 1 . 2]" 2
83 1 24 HIS H 1 27 SER HB2 . . 4.760 3.314 2.550 4.676 . 0 0 "[ . 1 . 2]" 2
84 1 24 HIS H 1 27 SER HB3 . . 4.760 4.020 3.387 4.760 0.000 13 0 "[ . 1 . 2]" 2
85 1 22 PHE HB3 1 24 HIS H . . 3.700 3.303 2.911 3.678 . 0 0 "[ . 1 . 2]" 2
86 1 24 HIS H 1 24 HIS HB2 . . 4.020 2.893 2.392 3.676 . 0 0 "[ . 1 . 2]" 2
87 1 24 HIS H 1 24 HIS HB3 . . 4.020 2.918 2.482 3.552 . 0 0 "[ . 1 . 2]" 2
88 1 22 PHE HB2 1 24 HIS H . . 4.340 4.004 2.710 4.335 . 0 0 "[ . 1 . 2]" 2
89 1 34 VAL H 1 35 HIS H . . 3.400 2.923 2.758 3.064 . 0 0 "[ . 1 . 2]" 2
90 1 35 HIS H 1 35 HIS HD2 . . 4.330 3.538 3.272 3.918 . 0 0 "[ . 1 . 2]" 2
91 1 32 GLN HA 1 35 HIS H . . 4.210 3.619 3.333 3.771 . 0 0 "[ . 1 . 2]" 2
92 1 35 HIS H 1 35 HIS HB2 . . 3.860 2.654 2.576 2.724 . 0 0 "[ . 1 . 2]" 2
93 1 35 HIS H 1 35 HIS HB3 . . 3.860 3.671 3.610 3.730 . 0 0 "[ . 1 . 2]" 2
94 1 34 VAL HB 1 35 HIS H . . 4.190 3.828 3.591 4.062 . 0 0 "[ . 1 . 2]" 2
95 1 34 VAL MG1 1 35 HIS H . . 4.270 3.919 3.752 4.092 . 0 0 "[ . 1 . 2]" 2
96 1 34 VAL MG2 1 35 HIS H . . 4.270 1.982 1.823 2.285 . 0 0 "[ . 1 . 2]" 2
97 1 18 CYS H 1 19 ARG HA . . 4.760 4.291 4.114 4.607 . 0 0 "[ . 1 . 2]" 2
98 1 15 CYS HB3 1 18 CYS H . . 3.940 2.705 2.279 3.215 . 0 0 "[ . 1 . 2]" 2
99 1 17 VAL HB 1 18 CYS H . . 3.200 2.395 2.091 2.741 . 0 0 "[ . 1 . 2]" 2
100 1 33 ARG H 1 34 VAL H . . 3.380 2.965 2.815 3.102 . 0 0 "[ . 1 . 2]" 2
101 1 20 LYS HA 1 21 ALA H . . 2.800 2.348 2.154 2.615 . 0 0 "[ . 1 . 2]" 2
102 1 32 GLN HA 1 34 VAL H . . 4.520 4.326 4.033 4.516 . 0 0 "[ . 1 . 2]" 2
103 1 33 ARG HB2 1 34 VAL H . . 3.400 2.504 2.309 2.655 . 0 0 "[ . 1 . 2]" 2
104 1 33 ARG HB3 1 34 VAL H . . 4.090 3.264 3.047 3.637 . 0 0 "[ . 1 . 2]" 2
105 1 20 LYS HG3 1 21 ALA H . . 4.930 3.377 2.237 4.795 . 0 0 "[ . 1 . 2]" 2
106 1 21 ALA H 1 21 ALA MB . . 3.020 2.326 2.160 2.650 . 0 0 "[ . 1 . 2]" 2
107 1 20 LYS HG2 1 21 ALA H . . 4.930 3.008 2.054 4.208 . 0 0 "[ . 1 . 2]" 2
108 1 34 VAL H 1 34 VAL MG1 . . 3.480 1.972 1.869 2.307 . 0 0 "[ . 1 . 2]" 2
109 1 34 VAL H 1 34 VAL MG2 . . 3.480 2.376 2.253 2.480 . 0 0 "[ . 1 . 2]" 2
110 1 22 PHE HB3 1 28 LEU H . . 4.570 3.931 3.169 4.509 . 0 0 "[ . 1 . 2]" 2
111 1 13 TYR HB3 1 28 LEU H . . 5.440 4.775 4.033 5.304 . 0 0 "[ . 1 . 2]" 2
112 1 22 PHE HB2 1 28 LEU H . . 4.490 3.806 2.972 4.291 . 0 0 "[ . 1 . 2]" 2
113 1 28 LEU H 1 28 LEU HB3 . . 3.240 2.371 2.227 2.540 . 0 0 "[ . 1 . 2]" 2
114 1 26 ALA MB 1 28 LEU H . . 5.080 4.312 4.082 4.822 . 0 0 "[ . 1 . 2]" 2
115 1 28 LEU H 1 28 LEU HB2 . . 3.420 2.739 2.567 2.892 . 0 0 "[ . 1 . 2]" 2
116 1 28 LEU H 1 28 LEU MD2 . . 4.590 4.195 4.126 4.277 . 0 0 "[ . 1 . 2]" 2
117 1 28 LEU H 1 28 LEU MD1 . . 4.920 4.197 4.058 4.297 . 0 0 "[ . 1 . 2]" 2
118 1 14 GLU H 1 15 CYS H . . 5.000 4.303 4.036 4.442 . 0 0 "[ . 1 . 2]" 2
119 1 13 TYR H 1 14 GLU H . . 4.630 4.290 3.904 4.528 . 0 0 "[ . 1 . 2]" 2
120 1 13 TYR HA 1 14 GLU H . . 2.940 2.177 2.139 2.328 . 0 0 "[ . 1 . 2]" 2
121 1 13 TYR HB3 1 14 GLU H . . 4.220 3.398 2.730 4.088 . 0 0 "[ . 1 . 2]" 2
122 1 13 TYR HB2 1 14 GLU H . . 4.610 4.117 3.465 4.396 . 0 0 "[ . 1 . 2]" 2
123 1 14 GLU H 1 14 GLU QG . . 4.250 4.119 3.603 4.254 0.004 3 0 "[ . 1 . 2]" 2
124 1 14 GLU H 1 14 GLU QB . . 3.310 2.703 2.493 2.937 . 0 0 "[ . 1 . 2]" 2
125 1 14 GLU H 1 28 LEU MD2 . . 4.090 2.534 1.940 3.240 . 0 0 "[ . 1 . 2]" 2
126 1 38 GLU HA 1 39 LYS H . . 3.290 2.590 2.139 3.296 0.006 15 0 "[ . 1 . 2]" 2
127 1 31 HIS HD2 1 32 GLN H . . 4.280 2.916 2.434 3.223 . 0 0 "[ . 1 . 2]" 2
128 1 32 GLN H 1 32 GLN HG2 . . 4.270 2.887 2.137 3.661 . 0 0 "[ . 1 . 2]" 2
129 1 32 GLN H 1 32 GLN HG3 . . 4.270 3.086 2.294 3.886 . 0 0 "[ . 1 . 2]" 2
130 1 32 GLN H 1 32 GLN HB2 . . 3.330 2.446 2.320 2.668 . 0 0 "[ . 1 . 2]" 2
131 1 35 HIS H 1 36 SER H . . 4.600 4.087 2.384 4.591 . 0 0 "[ . 1 . 2]" 2
132 1 28 LEU H 1 29 THR H . . 3.320 2.553 2.433 2.662 . 0 0 "[ . 1 . 2]" 2
133 1 29 THR H 1 29 THR HB . . 3.180 2.317 2.247 2.428 . 0 0 "[ . 1 . 2]" 2
134 1 28 LEU HB3 1 29 THR H . . 3.450 2.426 2.145 2.736 . 0 0 "[ . 1 . 2]" 2
135 1 28 LEU HG 1 29 THR H . . 4.010 3.404 3.181 3.738 . 0 0 "[ . 1 . 2]" 2
136 1 28 LEU HB2 1 29 THR H . . 4.010 3.820 3.597 4.045 0.035 16 0 "[ . 1 . 2]" 2
137 1 28 LEU MD2 1 29 THR H . . 4.820 3.943 3.591 4.213 . 0 0 "[ . 1 . 2]" 2
138 1 28 LEU MD1 1 29 THR H . . 5.010 4.343 4.198 4.501 . 0 0 "[ . 1 . 2]" 2
139 1 28 LEU MD1 1 32 GLN H . . 5.290 3.729 3.116 4.265 . 0 0 "[ . 1 . 2]" 2
140 1 22 PHE QE 1 28 LEU MD1 . . 3.490 2.406 1.915 2.829 . 0 0 "[ . 1 . 2]" 2
141 1 15 CYS HB2 1 28 LEU MD1 . . 3.480 2.642 2.308 2.971 . 0 0 "[ . 1 . 2]" 2
142 1 17 VAL HB 1 35 HIS HE1 . . 4.960 3.927 3.269 4.508 . 0 0 "[ . 1 . 2]" 2
143 1 34 VAL MG1 1 35 HIS HE1 . . 5.380 5.088 4.775 5.365 . 0 0 "[ . 1 . 2]" 2
144 1 34 VAL MG2 1 35 HIS HE1 . . 5.380 2.787 2.456 3.063 . 0 0 "[ . 1 . 2]" 2
145 1 14 GLU HA 1 21 ALA MB . . 4.370 4.089 3.585 4.360 . 0 0 "[ . 1 . 2]" 2
146 1 20 LYS HA 1 21 ALA MB . . 4.130 3.896 3.803 3.986 . 0 0 "[ . 1 . 2]" 2
147 1 11 LYS QE 1 21 ALA MB . . 4.710 3.142 1.902 4.696 . 0 0 "[ . 1 . 2]" 2
148 1 14 GLU QG 1 21 ALA MB . . 4.070 3.610 2.359 4.070 0.000 10 0 "[ . 1 . 2]" 2
149 1 14 GLU QB 1 21 ALA MB . . 4.340 4.133 3.806 4.361 0.021 19 0 "[ . 1 . 2]" 2
150 1 29 THR H 1 29 THR MG . . 3.810 3.034 2.534 3.748 . 0 0 "[ . 1 . 2]" 2
151 1 26 ALA HA 1 29 THR MG . . 3.480 2.558 1.953 3.530 0.050 16 0 "[ . 1 . 2]" 2
152 1 31 HIS HE1 1 34 VAL MG1 . . 4.610 3.736 3.229 4.487 . 0 0 "[ . 1 . 2]" 2
153 1 17 VAL MG1 1 18 CYS H . . 3.990 3.267 2.976 3.552 . 0 0 "[ . 1 . 2]" 2
154 1 17 VAL MG1 1 35 HIS HD2 . . 4.740 3.815 3.223 4.623 . 0 0 "[ . 1 . 2]" 2
155 1 17 VAL MG1 1 35 HIS HB2 . . 5.900 3.925 3.140 5.052 . 0 0 "[ . 1 . 2]" 2
156 1 29 THR HB 1 30 GLN H . . 4.200 3.353 2.337 4.011 . 0 0 "[ . 1 . 2]" 2
157 1 26 ALA MB 1 29 THR HB . . 4.780 4.429 3.758 4.785 0.005 11 0 "[ . 1 . 2]" 2
158 1 28 LEU HG 1 29 THR HB . . 5.190 4.941 4.484 5.205 0.015 13 0 "[ . 1 . 2]" 2
159 1 17 VAL MG2 1 18 CYS H . . 3.990 3.763 3.655 3.897 . 0 0 "[ . 1 . 2]" 2
160 1 13 TYR QD 1 22 PHE HB2 . . 5.140 4.278 3.391 4.785 . 0 0 "[ . 1 . 2]" 2
161 1 21 ALA HA 1 22 PHE HB2 . . 5.030 4.597 4.471 4.708 . 0 0 "[ . 1 . 2]" 2
162 1 22 PHE HB3 1 27 SER HB2 . . 4.190 2.715 1.999 3.407 . 0 0 "[ . 1 . 2]" 2
163 1 22 PHE HB2 1 27 SER HB2 . . 4.630 3.910 3.054 4.633 0.003 16 0 "[ . 1 . 2]" 2
164 1 17 VAL MG2 1 35 HIS HB2 . . 5.900 3.027 2.427 3.625 . 0 0 "[ . 1 . 2]" 2
165 1 13 TYR HB3 1 22 PHE HB3 . . 5.500 5.222 4.666 5.507 0.007 19 0 "[ . 1 . 2]" 2
166 1 13 TYR HB2 1 22 PHE HB3 . . 4.940 4.555 4.098 4.941 0.001 15 0 "[ . 1 . 2]" 2
167 1 13 TYR HB2 1 22 PHE HB2 . . 3.950 2.975 2.510 3.550 . 0 0 "[ . 1 . 2]" 2
168 1 22 PHE HB2 1 28 LEU HB3 . . 4.750 4.163 2.970 4.736 . 0 0 "[ . 1 . 2]" 2
169 1 22 PHE HB3 1 28 LEU HB2 . . 4.530 4.014 3.362 4.531 0.001 14 0 "[ . 1 . 2]" 2
170 1 22 PHE HB2 1 28 LEU HB2 . . 4.140 2.854 1.999 3.273 . 0 0 "[ . 1 . 2]" 2
171 1 22 PHE HB2 1 28 LEU MD2 . . 4.990 4.254 3.601 4.712 . 0 0 "[ . 1 . 2]" 2
172 1 22 PHE HB2 1 28 LEU MD1 . . 5.190 3.956 3.336 4.766 . 0 0 "[ . 1 . 2]" 2
173 1 33 ARG HB3 1 33 ARG QD . . 3.490 2.605 2.115 3.394 . 0 0 "[ . 1 . 2]" 2
174 1 33 ARG H 1 34 VAL MG1 . . 5.030 4.292 3.970 4.509 . 0 0 "[ . 1 . 2]" 2
175 1 31 HIS HE1 1 34 VAL MG2 . . 4.610 2.682 2.099 3.079 . 0 0 "[ . 1 . 2]" 2
176 1 19 ARG H 1 19 ARG HD3 . . 4.570 3.168 2.210 4.366 . 0 0 "[ . 1 . 2]" 2
177 1 19 ARG H 1 19 ARG HD2 . . 4.570 3.567 2.121 4.549 . 0 0 "[ . 1 . 2]" 2
178 1 16 ASP HA 1 19 ARG HD3 . . 5.150 3.702 2.053 5.147 . 0 0 "[ . 1 . 2]" 2
179 1 16 ASP HA 1 19 ARG HD2 . . 5.150 3.625 2.206 4.902 . 0 0 "[ . 1 . 2]" 2
180 1 19 ARG HA 1 19 ARG HD3 . . 4.080 3.166 2.221 4.032 . 0 0 "[ . 1 . 2]" 2
181 1 19 ARG HA 1 19 ARG HD2 . . 4.080 2.999 2.118 4.083 0.003 10 0 "[ . 1 . 2]" 2
182 1 29 THR HA 1 32 GLN HG2 . . 4.830 4.234 2.406 4.828 . 0 0 "[ . 1 . 2]" 2
183 1 29 THR HA 1 32 GLN HG3 . . 4.830 3.265 2.846 3.740 . 0 0 "[ . 1 . 2]" 2
184 1 29 THR HA 1 32 GLN HB2 . . 3.820 3.238 2.418 3.817 . 0 0 "[ . 1 . 2]" 2
185 1 28 LEU HG 1 29 THR HA . . 4.210 3.452 3.197 3.762 . 0 0 "[ . 1 . 2]" 2
186 1 29 THR HA 1 29 THR MG . . 3.230 2.936 2.480 3.179 . 0 0 "[ . 1 . 2]" 2
187 1 11 LYS HA 1 11 LYS QE . . 5.070 4.522 2.671 5.145 0.075 19 0 "[ . 1 . 2]" 2
188 1 24 HIS HE1 1 26 ALA MB . . 4.370 3.605 2.523 4.376 0.006 10 0 "[ . 1 . 2]" 2
189 1 25 HIS HA 1 26 ALA MB . . 5.500 5.002 4.958 5.030 . 0 0 "[ . 1 . 2]" 2
190 1 24 HIS HB3 1 26 ALA MB . . 4.970 3.654 2.965 4.840 . 0 0 "[ . 1 . 2]" 2
191 1 17 VAL HA 1 17 VAL MG1 . . 3.130 2.383 2.310 2.449 . 0 0 "[ . 1 . 2]" 2
192 1 17 VAL HA 1 17 VAL MG2 . . 3.130 2.375 2.250 2.444 . 0 0 "[ . 1 . 2]" 2
193 1 34 VAL HA 1 34 VAL MG1 . . 3.520 2.377 2.230 2.451 . 0 0 "[ . 1 . 2]" 2
194 1 34 VAL HA 1 34 VAL MG2 . . 3.520 3.192 3.182 3.202 . 0 0 "[ . 1 . 2]" 2
195 1 28 LEU HB3 1 28 LEU MD2 . . 3.400 2.234 2.132 2.359 . 0 0 "[ . 1 . 2]" 2
196 1 12 PRO HA 1 13 TYR QD . . 5.160 5.033 4.848 5.158 . 0 0 "[ . 1 . 2]" 2
197 1 22 PHE QD 1 27 SER HB2 . . 4.080 3.402 2.190 3.962 . 0 0 "[ . 1 . 2]" 2
198 1 27 SER H 1 27 SER HB3 . . 4.160 3.290 2.474 3.616 . 0 0 "[ . 1 . 2]" 2
199 1 22 PHE HB3 1 27 SER HB3 . . 4.190 2.464 1.994 3.497 . 0 0 "[ . 1 . 2]" 2
200 1 22 PHE HB2 1 27 SER HB3 . . 4.630 3.772 2.974 4.624 . 0 0 "[ . 1 . 2]" 2
201 1 13 TYR QD 1 14 GLU H . . 4.700 4.407 4.042 4.699 . 0 0 "[ . 1 . 2]" 2
202 1 13 TYR H 1 13 TYR HB3 . . 3.990 3.780 3.664 3.940 . 0 0 "[ . 1 . 2]" 2
203 1 13 TYR HA 1 13 TYR QD . . 3.650 2.841 2.253 3.046 . 0 0 "[ . 1 . 2]" 2
204 1 12 PRO QD 1 13 TYR QD . . 3.990 3.145 2.537 3.805 . 0 0 "[ . 1 . 2]" 2
205 1 13 TYR HB3 1 22 PHE HB2 . . 4.290 3.580 3.026 3.903 . 0 0 "[ . 1 . 2]" 2
206 1 13 TYR HB3 1 28 LEU HB3 . . 4.360 3.352 2.856 3.712 . 0 0 "[ . 1 . 2]" 2
207 1 13 TYR HB2 1 28 LEU HB3 . . 4.880 4.614 4.114 4.889 0.009 19 0 "[ . 1 . 2]" 2
208 1 13 TYR HB3 1 28 LEU HG . . 4.920 4.655 4.328 4.899 . 0 0 "[ . 1 . 2]" 2
209 1 13 TYR HB3 1 28 LEU HB2 . . 4.080 2.942 2.158 3.640 . 0 0 "[ . 1 . 2]" 2
210 1 13 TYR HB2 1 28 LEU HB2 . . 4.210 3.795 3.067 4.208 . 0 0 "[ . 1 . 2]" 2
211 1 13 TYR HB3 1 28 LEU MD2 . . 3.420 2.110 1.966 2.404 . 0 0 "[ . 1 . 2]" 2
212 1 13 TYR HB2 1 28 LEU MD2 . . 3.710 3.509 3.251 3.710 . 0 0 "[ . 1 . 2]" 2
213 1 8 THR HA 1 8 THR MG . . 3.740 2.444 2.197 3.205 . 0 0 "[ . 1 . 2]" 2
214 1 21 ALA HA 1 22 PHE QD . . 3.960 3.113 2.754 3.590 . 0 0 "[ . 1 . 2]" 2
215 1 14 GLU HA 1 22 PHE QD . . 4.540 3.217 2.504 3.803 . 0 0 "[ . 1 . 2]" 2
216 1 22 PHE QD 1 27 SER HB3 . . 4.080 2.462 1.993 3.999 . 0 0 "[ . 1 . 2]" 2
217 1 15 CYS HB2 1 22 PHE QD . . 4.980 4.347 4.038 4.700 . 0 0 "[ . 1 . 2]" 2
218 1 22 PHE QD 1 28 LEU HB2 . . 3.960 2.939 2.010 3.719 . 0 0 "[ . 1 . 2]" 2
219 1 22 PHE QD 1 28 LEU MD1 . . 3.460 2.583 2.019 3.248 . 0 0 "[ . 1 . 2]" 2
220 1 27 SER HA 1 30 GLN H . . 4.430 3.982 3.783 4.208 . 0 0 "[ . 1 . 2]" 2
221 1 27 SER HA 1 31 HIS H . . 4.730 4.047 3.714 4.417 . 0 0 "[ . 1 . 2]" 2
222 1 25 HIS HA 1 29 THR H . . 4.890 4.333 3.727 4.872 . 0 0 "[ . 1 . 2]" 2
223 1 13 TYR QD 1 25 HIS HA . . 4.080 2.937 2.270 3.598 . 0 0 "[ . 1 . 2]" 2
224 1 25 HIS HA 1 28 LEU H . . 4.470 3.581 3.196 3.922 . 0 0 "[ . 1 . 2]" 2
225 1 14 GLU QG 1 21 ALA HA . . 4.840 3.355 2.161 3.886 . 0 0 "[ . 1 . 2]" 2
226 1 14 GLU QG 1 19 ARG HA . . 4.070 2.737 2.002 4.099 0.029 19 0 "[ . 1 . 2]" 2
227 1 25 HIS HA 1 28 LEU HB3 . . 3.660 3.186 2.740 3.615 . 0 0 "[ . 1 . 2]" 2
228 1 25 HIS HA 1 28 LEU HB2 . . 4.150 3.981 3.587 4.175 0.025 13 0 "[ . 1 . 2]" 2
229 1 25 HIS HA 1 28 LEU MD2 . . 4.170 3.690 3.281 4.118 . 0 0 "[ . 1 . 2]" 2
230 1 15 CYS HB3 1 22 PHE QE . . 4.570 3.799 3.377 4.276 . 0 0 "[ . 1 . 2]" 2
231 1 22 PHE QE 1 31 HIS HB2 . . 4.310 2.860 2.213 3.335 . 0 0 "[ . 1 . 2]" 2
232 1 20 LYS HB3 1 22 PHE QE . . 4.060 2.417 2.012 2.891 . 0 0 "[ . 1 . 2]" 2
233 1 20 LYS HB2 1 22 PHE QE . . 4.060 3.424 2.385 4.072 0.012 7 0 "[ . 1 . 2]" 2
234 1 15 CYS HA 1 17 VAL H . . 4.640 3.976 3.508 4.637 . 0 0 "[ . 1 . 2]" 2
235 1 15 CYS HA 1 22 PHE QE . . 5.160 4.233 3.771 4.827 . 0 0 "[ . 1 . 2]" 2
236 1 15 CYS HA 1 31 HIS HD2 . . 5.500 4.589 4.266 4.784 . 0 0 "[ . 1 . 2]" 2
237 1 15 CYS HA 1 28 LEU MD1 . . 3.390 2.270 1.945 2.687 . 0 0 "[ . 1 . 2]" 2
238 1 31 HIS HD2 1 32 GLN HA . . 3.840 2.882 2.394 3.319 . 0 0 "[ . 1 . 2]" 2
239 1 32 GLN HA 1 35 HIS HD2 . . 3.410 2.413 2.147 2.757 . 0 0 "[ . 1 . 2]" 2
240 1 31 HIS HA 1 34 VAL H . . 4.680 3.641 3.483 3.856 . 0 0 "[ . 1 . 2]" 2
241 1 31 HIS HA 1 33 ARG H . . 4.800 3.747 3.539 4.140 . 0 0 "[ . 1 . 2]" 2
242 1 31 HIS HD2 1 32 GLN HG2 . . 4.890 3.254 2.507 3.844 . 0 0 "[ . 1 . 2]" 2
243 1 31 HIS HD2 1 32 GLN HG3 . . 4.890 4.148 3.154 4.895 0.005 15 0 "[ . 1 . 2]" 2
244 1 31 HIS HA 1 31 HIS HD2 . . 4.710 4.572 4.382 4.721 0.011 16 0 "[ . 1 . 2]" 2
245 1 31 HIS HA 1 33 ARG HB2 . . 4.890 3.911 3.737 4.189 . 0 0 "[ . 1 . 2]" 2
246 1 28 LEU MD1 1 32 GLN HG3 . . 4.730 3.258 2.466 4.548 . 0 0 "[ . 1 . 2]" 2
247 1 31 HIS HA 1 34 VAL MG1 . . 4.390 3.084 2.677 3.371 . 0 0 "[ . 1 . 2]" 2
248 1 31 HIS HA 1 34 VAL MG2 . . 4.390 3.720 3.253 4.158 . 0 0 "[ . 1 . 2]" 2
249 1 30 GLN HA 1 32 GLN H . . 4.830 4.592 4.207 4.833 0.003 19 0 "[ . 1 . 2]" 2
250 1 30 GLN HA 1 33 ARG QD . . 3.960 3.434 2.223 3.959 . 0 0 "[ . 1 . 2]" 2
251 1 30 GLN HA 1 30 GLN HG2 . . 4.190 2.931 2.259 3.881 . 0 0 "[ . 1 . 2]" 2
252 1 29 THR MG 1 30 GLN HA . . 4.620 3.117 2.771 3.315 . 0 0 "[ . 1 . 2]" 2
253 1 33 ARG HA 1 33 ARG QD . . 4.230 3.621 1.990 4.173 . 0 0 "[ . 1 . 2]" 2
254 1 33 ARG HA 1 33 ARG HG3 . . 4.140 3.082 2.430 3.818 . 0 0 "[ . 1 . 2]" 2
255 1 28 LEU HA 1 32 GLN H . . 4.960 3.781 3.236 4.333 . 0 0 "[ . 1 . 2]" 2
256 1 28 LEU HA 1 31 HIS H . . 4.170 3.491 3.221 3.824 . 0 0 "[ . 1 . 2]" 2
257 1 22 PHE QD 1 28 LEU HA . . 4.120 3.594 3.045 3.968 . 0 0 "[ . 1 . 2]" 2
258 1 22 PHE QE 1 28 LEU HA . . 4.390 3.595 3.226 3.870 . 0 0 "[ . 1 . 2]" 2
259 1 28 LEU HA 1 31 HIS HD2 . . 4.800 3.801 3.260 4.359 . 0 0 "[ . 1 . 2]" 2
260 1 28 LEU HA 1 28 LEU HG . . 4.070 3.182 2.999 3.390 . 0 0 "[ . 1 . 2]" 2
261 1 28 LEU HA 1 28 LEU MD1 . . 3.210 2.195 1.981 2.415 . 0 0 "[ . 1 . 2]" 2
262 1 15 CYS HB3 1 19 ARG HA . . 4.400 3.184 2.648 3.718 . 0 0 "[ . 1 . 2]" 2
263 1 22 PHE HZ 1 31 HIS HB2 . . 4.420 3.473 2.591 4.220 . 0 0 "[ . 1 . 2]" 2
264 1 15 CYS HB2 1 22 PHE HZ . . 4.440 3.752 3.187 4.434 . 0 0 "[ . 1 . 2]" 2
265 1 20 LYS HB3 1 22 PHE HZ . . 4.270 2.719 2.132 3.584 . 0 0 "[ . 1 . 2]" 2
266 1 20 LYS HB2 1 22 PHE HZ . . 4.270 3.607 2.505 4.177 . 0 0 "[ . 1 . 2]" 2
267 1 20 LYS H 1 20 LYS HB2 . . 3.800 2.480 2.169 2.814 . 0 0 "[ . 1 . 2]" 2
268 1 30 GLN HG2 1 31 HIS H . . 5.500 4.204 2.306 5.195 . 0 0 "[ . 1 . 2]" 2
269 1 30 GLN H 1 30 GLN HG3 . . 4.860 3.869 2.246 4.681 . 0 0 "[ . 1 . 2]" 2
270 1 30 GLN HG3 1 31 HIS H . . 5.500 4.385 2.341 5.294 . 0 0 "[ . 1 . 2]" 2
271 1 30 GLN HA 1 30 GLN HG3 . . 4.190 2.944 2.362 3.640 . 0 0 "[ . 1 . 2]" 2
272 1 24 HIS HB2 1 26 ALA MB . . 4.970 4.507 2.917 4.962 . 0 0 "[ . 1 . 2]" 2
273 1 14 GLU QB 1 21 ALA HA . . 4.570 3.843 3.537 4.376 . 0 0 "[ . 1 . 2]" 2
274 1 14 GLU QB 1 19 ARG HA . . 4.640 4.312 3.156 4.650 0.010 13 0 "[ . 1 . 2]" 2
275 1 18 CYS H 1 35 HIS HD2 . . 5.390 4.577 3.775 5.006 . 0 0 "[ . 1 . 2]" 2
276 1 11 LYS HB2 1 12 PRO QD . . 4.540 3.585 1.980 4.386 . 0 0 "[ . 1 . 2]" 2
277 1 32 GLN HG2 1 35 HIS HD2 . . 5.500 3.967 3.212 5.275 . 0 0 "[ . 1 . 2]" 2
278 1 32 GLN HG3 1 35 HIS HD2 . . 5.500 5.076 4.429 5.472 . 0 0 "[ . 1 . 2]" 2
279 1 17 VAL HB 1 35 HIS HD2 . . 4.120 3.028 2.653 3.496 . 0 0 "[ . 1 . 2]" 2
280 1 17 VAL MG2 1 35 HIS HD2 . . 4.740 2.943 2.320 3.809 . 0 0 "[ . 1 . 2]" 2
281 1 16 ASP HA 1 19 ARG H . . 4.800 3.964 3.568 4.258 . 0 0 "[ . 1 . 2]" 2
282 1 15 CYS HB3 1 31 HIS HD2 . . 4.800 4.556 4.296 4.685 . 0 0 "[ . 1 . 2]" 2
283 1 15 CYS HB2 1 31 HIS HD2 . . 3.360 3.303 3.161 3.367 0.007 16 0 "[ . 1 . 2]" 2
284 1 28 LEU MD1 1 31 HIS HD2 . . 3.550 2.799 2.271 3.386 . 0 0 "[ . 1 . 2]" 2
285 1 18 CYS H 1 18 CYS HB2 . . 3.790 3.713 3.628 3.788 . 0 0 "[ . 1 . 2]" 2
286 1 18 CYS H 1 18 CYS HB3 . . 3.790 2.958 2.551 3.163 . 0 0 "[ . 1 . 2]" 2
287 1 26 ALA HA 1 29 THR H . . 4.230 3.326 3.100 3.806 . 0 0 "[ . 1 . 2]" 2
288 1 34 VAL H 1 34 VAL HB . . 3.670 3.628 3.604 3.642 . 0 0 "[ . 1 . 2]" 2
289 1 13 TYR QE 1 25 HIS HB2 . . 4.780 2.777 2.010 4.058 . 0 0 "[ . 1 . 2]" 2
290 1 13 TYR QE 1 25 HIS HB3 . . 4.780 3.249 2.002 4.667 . 0 0 "[ . 1 . 2]" 2
291 1 11 LYS HA 1 11 LYS QD . . 4.330 3.763 2.077 4.392 0.062 17 0 "[ . 1 . 2]" 2
292 1 11 LYS HA 1 11 LYS HG2 . . 4.220 3.292 2.315 3.936 . 0 0 "[ . 1 . 2]" 2
293 1 33 ARG H 1 33 ARG HB2 . . 3.830 2.418 2.302 2.714 . 0 0 "[ . 1 . 2]" 2
294 1 33 ARG H 1 33 ARG HB3 . . 3.710 3.578 3.554 3.606 . 0 0 "[ . 1 . 2]" 2
295 1 15 CYS HB2 1 18 CYS H . . 4.560 4.167 3.873 4.510 . 0 0 "[ . 1 . 2]" 2
296 1 15 CYS HB2 1 22 PHE QE . . 3.370 2.329 2.012 2.825 . 0 0 "[ . 1 . 2]" 2
297 1 14 GLU HA 1 15 CYS HB3 . . 5.210 4.940 4.742 5.104 . 0 0 "[ . 1 . 2]" 2
298 1 14 GLU HA 1 15 CYS HB2 . . 4.500 4.306 4.207 4.421 . 0 0 "[ . 1 . 2]" 2
299 1 15 CYS HB3 1 20 LYS HB3 . . 4.560 3.962 3.305 4.589 0.029 13 0 "[ . 1 . 2]" 2
300 1 15 CYS HB3 1 20 LYS HB2 . . 4.560 3.546 2.646 4.243 . 0 0 "[ . 1 . 2]" 2
301 1 15 CYS HB3 1 28 LEU MD1 . . 4.340 3.895 3.599 4.179 . 0 0 "[ . 1 . 2]" 2
302 1 20 LYS HD2 1 22 PHE HZ . . 4.800 3.620 2.217 4.669 . 0 0 "[ . 1 . 2]" 2
303 1 11 LYS QD 1 21 ALA MB . . 4.210 2.603 1.886 3.991 . 0 0 "[ . 1 . 2]" 2
304 1 20 LYS HD2 1 21 ALA H . . 5.500 4.806 2.539 5.458 . 0 0 "[ . 1 . 2]" 2
305 1 20 LYS HD3 1 21 ALA H . . 5.500 4.531 2.394 5.441 . 0 0 "[ . 1 . 2]" 2
306 1 20 LYS HD3 1 22 PHE HZ . . 4.800 3.171 2.176 4.712 . 0 0 "[ . 1 . 2]" 2
307 1 20 LYS HA 1 20 LYS HD2 . . 4.810 4.191 2.229 4.692 . 0 0 "[ . 1 . 2]" 2
308 1 20 LYS HA 1 20 LYS HD3 . . 4.810 4.351 2.538 4.812 0.002 5 0 "[ . 1 . 2]" 2
309 1 32 GLN H 1 32 GLN HB3 . . 3.900 3.602 3.569 3.621 . 0 0 "[ . 1 . 2]" 2
310 1 31 HIS H 1 32 GLN HB2 . . 5.500 4.698 4.417 4.949 . 0 0 "[ . 1 . 2]" 2
311 1 32 GLN HB3 1 33 ARG H . . 4.670 3.604 3.350 3.778 . 0 0 "[ . 1 . 2]" 2
312 1 22 PHE QE 1 31 HIS HB3 . . 4.310 3.388 2.877 4.003 . 0 0 "[ . 1 . 2]" 2
313 1 32 GLN HB3 1 35 HIS HD2 . . 5.080 4.224 3.606 4.740 . 0 0 "[ . 1 . 2]" 2
314 1 22 PHE HZ 1 31 HIS HB3 . . 4.420 3.409 2.946 4.002 . 0 0 "[ . 1 . 2]" 2
315 1 29 THR HA 1 32 GLN HB3 . . 5.000 4.675 3.949 4.967 . 0 0 "[ . 1 . 2]" 2
316 1 17 VAL MG1 1 35 HIS HB3 . . 5.900 2.909 2.319 3.983 . 0 0 "[ . 1 . 2]" 2
317 1 33 ARG H 1 33 ARG HG2 . . 3.790 3.270 1.900 3.843 0.053 19 0 "[ . 1 . 2]" 2
318 1 28 LEU H 1 28 LEU HG . . 5.320 4.362 4.214 4.498 . 0 0 "[ . 1 . 2]" 2
319 1 33 ARG HA 1 33 ARG HG2 . . 4.140 2.610 2.245 3.655 . 0 0 "[ . 1 . 2]" 2
320 1 28 LEU HG 1 32 GLN HG2 . . 4.900 3.499 2.409 4.368 . 0 0 "[ . 1 . 2]" 2
321 1 28 LEU HG 1 32 GLN HG3 . . 4.900 3.099 2.378 4.581 . 0 0 "[ . 1 . 2]" 2
322 1 39 LYS HA 1 40 PRO HD2 . . 3.420 2.227 1.914 2.398 . 0 0 "[ . 1 . 2]" 2
323 1 39 LYS HA 1 40 PRO HD3 . . 3.420 2.430 2.254 3.290 . 0 0 "[ . 1 . 2]" 2
324 1 14 GLU HA 1 21 ALA HA . . 3.390 2.746 2.338 2.980 . 0 0 "[ . 1 . 2]" 2
325 1 11 LYS HA 1 12 PRO QD . . 2.870 2.129 1.958 2.423 . 0 0 "[ . 1 . 2]" 2
326 1 11 LYS HB3 1 12 PRO QD . . 4.540 3.117 1.988 4.347 . 0 0 "[ . 1 . 2]" 2
327 1 11 LYS HG3 1 12 PRO QD . . 4.470 3.794 2.595 4.420 . 0 0 "[ . 1 . 2]" 2
328 1 11 LYS HG2 1 12 PRO QD . . 4.470 3.871 2.585 4.496 0.026 19 0 "[ . 1 . 2]" 2
329 1 13 TYR QD 1 28 LEU MD2 . . 3.740 2.881 2.123 3.492 . 0 0 "[ . 1 . 2]" 2
330 1 22 PHE QE 1 28 LEU MD2 . . 5.500 4.487 3.944 5.091 . 0 0 "[ . 1 . 2]" 2
331 1 13 TYR HA 1 28 LEU MD2 . . 4.220 2.944 2.292 3.597 . 0 0 "[ . 1 . 2]" 2
332 1 15 CYS HA 1 28 LEU MD2 . . 4.580 3.512 2.923 4.150 . 0 0 "[ . 1 . 2]" 2
333 1 28 LEU HA 1 28 LEU MD2 . . 4.320 3.932 3.882 3.987 . 0 0 "[ . 1 . 2]" 2
334 1 11 LYS HA 1 11 LYS HG3 . . 4.220 3.153 2.168 4.237 0.017 10 0 "[ . 1 . 2]" 2
335 1 13 TYR QE 1 25 HIS HA . . 4.470 3.455 2.617 4.307 . 0 0 "[ . 1 . 2]" 2
336 1 25 HIS HA 1 25 HIS HD2 . . 4.870 4.179 2.437 4.778 . 0 0 "[ . 1 . 2]" 2
337 1 13 TYR QE 1 28 LEU MD2 . . 5.040 4.710 3.894 5.040 0.000 4 0 "[ . 1 . 2]" 2
338 1 13 TYR H 1 13 TYR QE . . 4.970 4.567 4.217 4.970 . 0 0 "[ . 1 . 2]" 2
339 1 13 TYR HA 1 13 TYR QE . . 5.050 4.738 4.473 4.887 . 0 0 "[ . 1 . 2]" 2
340 1 12 PRO QD 1 13 TYR QE . . 4.400 3.792 2.707 4.381 . 0 0 "[ . 1 . 2]" 2
341 1 12 PRO HG3 1 13 TYR QE . . 4.920 3.533 3.076 4.436 . 0 0 "[ . 1 . 2]" 2
342 1 12 PRO HG2 1 13 TYR QE . . 4.920 2.640 2.346 3.356 . 0 0 "[ . 1 . 2]" 2
343 1 28 LEU MD1 1 32 GLN HG2 . . 4.730 2.958 1.952 3.886 . 0 0 "[ . 1 . 2]" 2
344 1 10 GLU H 1 10 GLU QB . . 3.620 2.523 2.241 2.976 . 0 0 "[ . 1 . 2]" 2
345 1 11 LYS H 1 11 LYS QB . . 3.680 2.795 2.192 3.415 . 0 0 "[ . 1 . 2]" 2
346 1 11 LYS H 1 11 LYS QG . . 4.450 2.974 2.036 3.916 . 0 0 "[ . 1 . 2]" 2
347 1 11 LYS HA 1 11 LYS QG . . 3.590 2.751 2.147 3.437 . 0 0 "[ . 1 . 2]" 2
348 1 11 LYS QB 1 12 PRO QD . . 3.860 2.748 1.967 3.817 . 0 0 "[ . 1 . 2]" 2
349 1 11 LYS QB 1 13 TYR H . . 4.680 2.804 2.169 3.813 . 0 0 "[ . 1 . 2]" 2
350 1 11 LYS QB 1 21 ALA MB . . 3.490 2.864 1.994 3.513 0.023 15 0 "[ . 1 . 2]" 2
351 1 11 LYS QG 1 12 PRO QD . . 3.840 3.335 2.511 3.948 0.108 17 0 "[ . 1 . 2]" 2
352 1 12 PRO QB 1 13 TYR H . . 3.930 3.567 3.325 3.731 . 0 0 "[ . 1 . 2]" 2
353 1 12 PRO QB 1 13 TYR QD . . 4.700 3.806 3.254 4.371 . 0 0 "[ . 1 . 2]" 2
354 1 12 PRO QB 1 13 TYR QE . . 4.630 3.733 2.911 4.527 . 0 0 "[ . 1 . 2]" 2
355 1 12 PRO QG 1 13 TYR H . . 4.740 2.971 2.532 3.298 . 0 0 "[ . 1 . 2]" 2
356 1 12 PRO QG 1 13 TYR QD . . 4.220 2.579 1.994 3.386 . 0 0 "[ . 1 . 2]" 2
357 1 12 PRO QG 1 13 TYR QE . . 4.040 2.567 2.308 3.262 . 0 0 "[ . 1 . 2]" 2
358 1 13 TYR QE 1 25 HIS QB . . 4.090 2.380 1.910 3.194 . 0 0 "[ . 1 . 2]" 2
359 1 15 CYS H 1 20 LYS QB . . 4.350 3.554 3.108 3.870 . 0 0 "[ . 1 . 2]" 2
360 1 15 CYS HA 1 32 GLN QE . . 4.760 3.109 2.077 4.065 . 0 0 "[ . 1 . 2]" 2
361 1 15 CYS HB2 1 20 LYS QB . . 4.600 2.800 2.237 3.270 . 0 0 "[ . 1 . 2]" 2
362 1 16 ASP H 1 32 GLN QE . . 4.480 3.107 1.849 4.463 . 0 0 "[ . 1 . 2]" 2
363 1 16 ASP HA 1 19 ARG QD . . 4.490 3.030 2.042 3.945 . 0 0 "[ . 1 . 2]" 2
364 1 16 ASP QB 1 17 VAL QG . . 4.110 3.131 2.889 3.935 . 0 0 "[ . 1 . 2]" 2
365 1 17 VAL H 1 17 VAL QG . . 3.100 2.573 2.072 2.890 . 0 0 "[ . 1 . 2]" 2
366 1 17 VAL QG 1 18 CYS H . . 3.470 3.076 2.854 3.293 . 0 0 "[ . 1 . 2]" 2
367 1 17 VAL QG 1 18 CYS HA . . 4.630 3.580 3.289 3.746 . 0 0 "[ . 1 . 2]" 2
368 1 17 VAL QG 1 18 CYS QB . . 4.170 3.236 2.882 3.396 . 0 0 "[ . 1 . 2]" 2
369 1 17 VAL QG 1 35 HIS QB . . 3.530 2.272 1.837 2.726 . 0 0 "[ . 1 . 2]" 2
370 1 17 VAL MG2 1 35 HIS HB3 . . 5.900 2.758 1.932 3.561 . 0 0 "[ . 1 . 2]" 2
371 1 17 VAL QG 1 35 HIS HD2 . . 3.890 2.842 2.283 3.640 . 0 0 "[ . 1 . 2]" 2
372 1 17 VAL QG 1 35 HIS HE1 . . 4.450 3.054 2.669 3.580 . 0 0 "[ . 1 . 2]" 2
373 1 18 CYS H 1 18 CYS QB . . 3.280 2.844 2.503 3.005 . 0 0 "[ . 1 . 2]" 2
374 1 18 CYS QB 1 35 HIS HE1 . . 3.440 2.786 2.302 3.385 . 0 0 "[ . 1 . 2]" 2
375 1 19 ARG H 1 19 ARG QG . . 3.740 3.094 2.717 3.734 . 0 0 "[ . 1 . 2]" 2
376 1 19 ARG H 1 20 LYS QB . . 5.180 4.407 4.292 4.629 . 0 0 "[ . 1 . 2]" 2
377 1 19 ARG HA 1 19 ARG QG . . 3.570 2.619 2.153 3.046 . 0 0 "[ . 1 . 2]" 2
378 1 20 LYS H 1 20 LYS QB . . 3.140 2.290 2.149 2.414 . 0 0 "[ . 1 . 2]" 2
379 1 20 LYS H 1 20 LYS QG . . 5.060 3.694 2.917 4.054 . 0 0 "[ . 1 . 2]" 2
380 1 20 LYS H 1 20 LYS QD . . 5.340 4.480 4.264 4.704 . 0 0 "[ . 1 . 2]" 2
381 1 20 LYS HA 1 20 LYS QG . . 3.570 2.311 2.196 2.467 . 0 0 "[ . 1 . 2]" 2
382 1 20 LYS HA 1 20 LYS QD . . 4.230 3.741 2.204 4.202 . 0 0 "[ . 1 . 2]" 2
383 1 20 LYS QB 1 20 LYS QD . . 3.240 2.157 2.024 2.485 . 0 0 "[ . 1 . 2]" 2
384 1 20 LYS QB 1 22 PHE QE . . 3.560 2.281 2.003 2.555 . 0 0 "[ . 1 . 2]" 2
385 1 20 LYS QB 1 22 PHE HZ . . 3.700 2.593 2.114 3.278 . 0 0 "[ . 1 . 2]" 2
386 1 20 LYS QB 1 31 HIS HE1 . . 5.130 4.182 3.674 4.741 . 0 0 "[ . 1 . 2]" 2
387 1 20 LYS QG 1 21 ALA H . . 4.070 2.767 1.899 3.838 . 0 0 "[ . 1 . 2]" 2
388 1 20 LYS QG 1 22 PHE QE . . 4.830 3.619 2.896 4.481 . 0 0 "[ . 1 . 2]" 2
389 1 20 LYS QG 1 22 PHE HZ . . 5.040 3.615 2.667 4.686 . 0 0 "[ . 1 . 2]" 2
390 1 20 LYS QD 1 21 ALA H . . 4.790 4.073 2.363 4.771 . 0 0 "[ . 1 . 2]" 2
391 1 20 LYS QD 1 22 PHE QE . . 4.780 3.236 2.720 4.274 . 0 0 "[ . 1 . 2]" 2
392 1 20 LYS QD 1 22 PHE HZ . . 4.120 2.717 2.153 4.126 0.006 19 0 "[ . 1 . 2]" 2
393 1 20 LYS QD 1 31 HIS HE1 . . 4.260 3.475 2.763 4.260 . 0 0 "[ . 1 . 2]" 2
394 1 22 PHE HB2 1 27 SER QB . . 3.990 3.245 2.901 3.817 . 0 0 "[ . 1 . 2]" 2
395 1 22 PHE HB3 1 24 HIS QB . . 5.340 4.706 3.497 5.338 . 0 0 "[ . 1 . 2]" 2
396 1 22 PHE HB3 1 27 SER QB . . 3.590 2.135 1.786 2.781 . 0 0 "[ . 1 . 2]" 2
397 1 22 PHE QD 1 27 SER QB . . 3.470 2.288 1.974 2.826 . 0 0 "[ . 1 . 2]" 2
398 1 22 PHE QD 1 31 HIS QB . . 5.200 4.010 3.531 4.366 . 0 0 "[ . 1 . 2]" 2
399 1 22 PHE QE 1 31 HIS QB . . 3.670 2.710 2.163 3.178 . 0 0 "[ . 1 . 2]" 2
400 1 22 PHE HZ 1 31 HIS QB . . 3.780 3.053 2.432 3.653 . 0 0 "[ . 1 . 2]" 2
401 1 23 SER QB 1 24 HIS H . . 4.130 2.833 2.083 4.054 . 0 0 "[ . 1 . 2]" 2
402 1 24 HIS H 1 24 HIS QB . . 3.420 2.570 2.270 3.216 . 0 0 "[ . 1 . 2]" 2
403 1 24 HIS H 1 27 SER QB . . 3.910 3.073 2.514 3.633 . 0 0 "[ . 1 . 2]" 2
404 1 24 HIS QB 1 26 ALA MB . . 4.360 3.363 2.878 3.866 . 0 0 "[ . 1 . 2]" 2
405 1 24 HIS QB 1 27 SER H . . 3.820 2.712 2.037 3.379 . 0 0 "[ . 1 . 2]" 2
406 1 24 HIS QB 1 27 SER QB . . 4.080 3.035 1.954 4.077 . 0 0 "[ . 1 . 2]" 2
407 1 24 HIS QB 1 28 LEU H . . 5.340 4.760 3.956 5.273 . 0 0 "[ . 1 . 2]" 2
408 1 25 HIS HA 1 27 SER QB . . 5.340 4.880 4.596 5.340 . 0 0 "[ . 1 . 2]" 2
409 1 27 SER H 1 27 SER QB . . 3.420 2.323 2.132 2.645 . 0 0 "[ . 1 . 2]" 2
410 1 27 SER HA 1 30 GLN QB . . 3.450 3.178 2.726 3.455 0.005 18 0 "[ . 1 . 2]" 2
411 1 27 SER QB 1 28 LEU H . . 3.480 2.805 2.456 3.245 . 0 0 "[ . 1 . 2]" 2
412 1 28 LEU HA 1 31 HIS QB . . 3.830 2.483 2.090 2.964 . 0 0 "[ . 1 . 2]" 2
413 1 28 LEU HG 1 32 GLN QG . . 4.240 2.765 2.269 3.602 . 0 0 "[ . 1 . 2]" 2
414 1 28 LEU HG 1 32 GLN QE . . 5.340 3.422 2.383 5.292 . 0 0 "[ . 1 . 2]" 2
415 1 28 LEU MD1 1 31 HIS QB . . 4.130 3.382 3.051 3.726 . 0 0 "[ . 1 . 2]" 2
416 1 28 LEU MD1 1 32 GLN QG . . 4.100 2.633 1.922 3.317 . 0 0 "[ . 1 . 2]" 2
417 1 28 LEU MD1 1 32 GLN QE . . 3.910 2.908 1.903 3.716 . 0 0 "[ . 1 . 2]" 2
418 1 29 THR HA 1 32 GLN QG . . 4.230 3.090 2.342 3.592 . 0 0 "[ . 1 . 2]" 2
419 1 30 GLN H 1 30 GLN QB . . 3.020 2.249 2.162 2.528 . 0 0 "[ . 1 . 2]" 2
420 1 30 GLN HA 1 33 ARG QG . . 3.870 3.022 2.364 3.822 . 0 0 "[ . 1 . 2]" 2
421 1 30 GLN QB 1 31 HIS H . . 3.400 2.596 2.189 3.396 . 0 0 "[ . 1 . 2]" 2
422 1 30 GLN QG 1 31 HIS H . . 4.810 3.756 2.096 4.459 . 0 0 "[ . 1 . 2]" 2
423 1 31 HIS H 1 31 HIS QB . . 2.800 2.169 2.128 2.225 . 0 0 "[ . 1 . 2]" 2
424 1 31 HIS HA 1 34 VAL QG . . 3.810 2.929 2.616 3.118 . 0 0 "[ . 1 . 2]" 2
425 1 31 HIS QB 1 31 HIS HD2 . . 3.480 2.739 2.664 2.832 . 0 0 "[ . 1 . 2]" 2
426 1 31 HIS QB 1 32 GLN H . . 3.430 2.615 2.480 2.762 . 0 0 "[ . 1 . 2]" 2
427 1 31 HIS HD2 1 32 GLN QG . . 4.090 3.057 2.489 3.587 . 0 0 "[ . 1 . 2]" 2
428 1 31 HIS HE1 1 34 VAL QG . . 3.710 2.620 2.080 3.028 . 0 0 "[ . 1 . 2]" 2
429 1 32 GLN H 1 32 GLN QG . . 3.660 2.421 2.123 2.602 . 0 0 "[ . 1 . 2]" 2
430 1 32 GLN HA 1 32 GLN QG . . 3.270 2.453 2.171 3.022 . 0 0 "[ . 1 . 2]" 2
431 1 32 GLN QG 1 35 HIS HD2 . . 4.740 3.805 3.164 4.739 . 0 0 "[ . 1 . 2]" 2
432 1 33 ARG H 1 34 VAL QG . . 4.380 3.686 3.589 3.746 . 0 0 "[ . 1 . 2]" 2
433 1 33 ARG HA 1 33 ARG QG . . 3.370 2.398 2.192 2.919 . 0 0 "[ . 1 . 2]" 2
434 1 34 VAL HA 1 34 VAL QG . . 3.020 2.315 2.189 2.377 . 0 0 "[ . 1 . 2]" 2
435 1 34 VAL QG 1 35 HIS H . . 3.690 1.976 1.820 2.268 . 0 0 "[ . 1 . 2]" 2
436 1 34 VAL QG 1 35 HIS HD2 . . 5.030 3.104 2.797 3.543 . 0 0 "[ . 1 . 2]" 2
437 1 34 VAL QG 1 35 HIS HE1 . . 4.490 2.774 2.450 3.046 . 0 0 "[ . 1 . 2]" 2
438 1 35 HIS H 1 35 HIS QB . . 3.200 2.595 2.527 2.661 . 0 0 "[ . 1 . 2]" 2
439 1 35 HIS QB 1 35 HIS HD2 . . 3.360 2.628 2.624 2.642 . 0 0 "[ . 1 . 2]" 2
440 1 38 GLU H 1 38 GLU QB . . 3.600 2.605 2.176 3.234 . 0 0 "[ . 1 . 2]" 2
441 1 38 GLU H 1 38 GLU QG . . 4.450 3.138 1.891 4.085 . 0 0 "[ . 1 . 2]" 2
442 1 38 GLU HA 1 38 GLU QG . . 3.680 2.612 2.184 3.449 . 0 0 "[ . 1 . 2]" 2
443 1 38 GLU QB 1 39 LYS H . . 4.300 3.424 2.217 4.046 . 0 0 "[ . 1 . 2]" 2
444 1 39 LYS H 1 39 LYS QB . . 3.600 2.773 2.207 3.350 . 0 0 "[ . 1 . 2]" 2
445 1 39 LYS HA 1 40 PRO QD . . 2.990 2.031 1.858 2.343 . 0 0 "[ . 1 . 2]" 2
446 1 39 LYS QB 1 40 PRO QD . . 3.820 2.787 1.976 3.816 . 0 0 "[ . 1 . 2]" 2
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