NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
509407 |
2yts   |
10156 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2yts
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 31
_Distance_constraint_stats_list.Viol_total 0.600
_Distance_constraint_stats_list.Viol_max 0.005
_Distance_constraint_stats_list.Viol_rms 0.0005
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0010
_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 0.019 0.005 13 0 "[ . 1 . 2]"
1 18 CYS 0.003 0.001 13 0 "[ . 1 . 2]"
1 31 HIS 0.016 0.003 15 0 "[ . 1 . 2]"
1 35 HIS 0.005 0.001 16 0 "[ . 1 . 2]"
2 1 ZN 0.018 0.005 13 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 2.362 2.190 2.395 0.005 13 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.284 3.248 3.385 0.002 13 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.295 2.192 2.387 . 0 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.474 3.357 3.511 0.001 13 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.066 1.907 2.103 0.003 15 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 2.032 1.926 2.101 0.001 1 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.792 3.565 3.960 . 0 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.660 3.485 3.722 0.002 3 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.487 3.319 3.721 0.001 16 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.346 3.319 3.503 0.001 11 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.632 3.324 3.719 . 0 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.479 3.100 3.601 0.001 14 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 464
_Distance_constraint_stats_list.Viol_count 117
_Distance_constraint_stats_list.Viol_total 29.531
_Distance_constraint_stats_list.Viol_max 0.122
_Distance_constraint_stats_list.Viol_rms 0.0027
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0126
_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 0.003 0.001 2 0 "[ . 1 . 2]"
1 11 LYS 0.003 0.001 2 0 "[ . 1 . 2]"
1 12 PRO 0.013 0.013 10 0 "[ . 1 . 2]"
1 13 TYR 0.019 0.013 10 0 "[ . 1 . 2]"
1 14 ILE 0.041 0.020 10 0 "[ . 1 . 2]"
1 15 CYS 0.003 0.002 15 0 "[ . 1 . 2]"
1 16 ASN 0.004 0.003 11 0 "[ . 1 . 2]"
1 17 GLU 0.009 0.003 11 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 11 0 "[ . 1 . 2]"
1 19 GLY 0.007 0.003 19 0 "[ . 1 . 2]"
1 20 LYS 0.027 0.017 17 0 "[ . 1 . 2]"
1 21 SER 0.013 0.013 10 0 "[ . 1 . 2]"
1 22 PHE 0.017 0.009 18 0 "[ . 1 . 2]"
1 23 ILE 0.002 0.001 12 0 "[ . 1 . 2]"
1 24 GLN 0.082 0.024 18 0 "[ . 1 . 2]"
1 25 LYS 0.015 0.011 18 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 HIS 0.053 0.024 18 0 "[ . 1 . 2]"
1 28 LEU 0.025 0.010 15 0 "[ . 1 . 2]"
1 29 ASN 0.013 0.011 18 0 "[ . 1 . 2]"
1 30 ARG 0.560 0.122 20 0 "[ . 1 . 2]"
1 31 HIS 0.195 0.029 11 0 "[ . 1 . 2]"
1 32 ARG 0.150 0.029 11 0 "[ . 1 . 2]"
1 33 ARG 0.779 0.121 15 0 "[ . 1 . 2]"
1 34 ILE 0.381 0.121 15 0 "[ . 1 . 2]"
1 35 HIS 0.012 0.011 15 0 "[ . 1 . 2]"
1 36 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
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 20 LYS H . . 4.410 3.144 2.716 3.708 . 0 0 "[ . 1 . 2]" 2
2 1 19 GLY H 1 20 LYS H . . 3.640 2.152 1.928 2.438 . 0 0 "[ . 1 . 2]" 2
3 1 20 LYS H 1 22 PHE QE . . 5.050 4.184 3.606 4.509 . 0 0 "[ . 1 . 2]" 2
4 1 15 CYS HB3 1 20 LYS H . . 3.400 1.933 1.898 2.194 . 0 0 "[ . 1 . 2]" 2
5 1 15 CYS HB2 1 20 LYS H . . 3.890 3.265 2.455 3.596 . 0 0 "[ . 1 . 2]" 2
6 1 20 LYS H 1 20 LYS HB3 . . 3.670 3.153 2.703 3.625 . 0 0 "[ . 1 . 2]" 2
7 1 20 LYS H 1 20 LYS HB2 . . 3.670 2.458 2.256 2.748 . 0 0 "[ . 1 . 2]" 2
8 1 20 LYS H 1 20 LYS HG3 . . 4.730 4.030 3.271 4.540 . 0 0 "[ . 1 . 2]" 2
9 1 14 ILE MG 1 20 LYS H . . 4.780 3.532 3.166 3.892 . 0 0 "[ . 1 . 2]" 2
10 1 17 GLU H 1 19 GLY H . . 4.210 3.783 3.092 4.210 . 0 0 "[ . 1 . 2]" 2
11 1 19 GLY H 1 19 GLY HA2 . . 2.900 2.441 2.394 2.478 . 0 0 "[ . 1 . 2]" 2
12 1 15 CYS HB3 1 19 GLY H . . 3.650 2.421 1.921 2.672 . 0 0 "[ . 1 . 2]" 2
13 1 15 CYS HB2 1 19 GLY H . . 4.390 4.146 3.550 4.339 . 0 0 "[ . 1 . 2]" 2
14 1 17 GLU QB 1 19 GLY H . . 4.330 4.286 4.101 4.333 0.003 19 0 "[ . 1 . 2]" 2
15 1 14 ILE MG 1 19 GLY H . . 4.650 4.462 4.205 4.652 0.002 8 0 "[ . 1 . 2]" 2
16 1 16 ASN HA 1 19 GLY H . . 4.560 4.261 4.002 4.517 . 0 0 "[ . 1 . 2]" 2
17 1 10 GLU HA 1 11 LYS H . . 3.200 2.475 2.140 3.059 . 0 0 "[ . 1 . 2]" 2
18 1 10 GLU HB2 1 11 LYS H . . 4.650 4.106 2.780 4.573 . 0 0 "[ . 1 . 2]" 2
19 1 10 GLU HB3 1 11 LYS H . . 4.650 4.066 2.810 4.538 . 0 0 "[ . 1 . 2]" 2
20 1 11 LYS H 1 11 LYS QB . . 3.460 2.415 2.158 2.767 . 0 0 "[ . 1 . 2]" 2
21 1 11 LYS H 1 11 LYS HG2 . . 4.520 3.695 2.173 4.510 . 0 0 "[ . 1 . 2]" 2
22 1 11 LYS H 1 11 LYS HG3 . . 4.520 3.638 2.262 4.191 . 0 0 "[ . 1 . 2]" 2
23 1 27 HIS H 1 28 LEU H . . 3.220 2.857 2.641 2.987 . 0 0 "[ . 1 . 2]" 2
24 1 28 LEU H 1 28 LEU HG . . 4.560 4.319 4.185 4.390 . 0 0 "[ . 1 . 2]" 2
25 1 28 LEU H 1 29 ASN H . . 3.240 2.734 2.399 2.888 . 0 0 "[ . 1 . 2]" 2
26 1 27 HIS HB3 1 28 LEU H . . 3.960 3.277 2.494 3.692 . 0 0 "[ . 1 . 2]" 2
27 1 27 HIS HB2 1 28 LEU H . . 3.960 2.741 2.509 3.507 . 0 0 "[ . 1 . 2]" 2
28 1 25 LYS HA 1 28 LEU H . . 3.940 3.706 3.479 3.895 . 0 0 "[ . 1 . 2]" 2
29 1 22 PHE HB2 1 28 LEU H . . 4.190 3.772 3.395 4.190 0.000 11 0 "[ . 1 . 2]" 2
30 1 28 LEU H 1 28 LEU HB3 . . 3.050 2.296 2.226 2.368 . 0 0 "[ . 1 . 2]" 2
31 1 28 LEU H 1 28 LEU HB2 . . 3.270 2.776 2.647 2.976 . 0 0 "[ . 1 . 2]" 2
32 1 28 LEU H 1 28 LEU MD2 . . 4.150 4.074 4.006 4.150 0.000 16 0 "[ . 1 . 2]" 2
33 1 26 SER QB 1 27 HIS H . . 4.150 2.807 2.290 3.447 . 0 0 "[ . 1 . 2]" 2
34 1 27 HIS H 1 27 HIS HB3 . . 3.740 3.525 2.981 3.612 . 0 0 "[ . 1 . 2]" 2
35 1 27 HIS H 1 27 HIS HB2 . . 3.740 2.303 2.176 2.545 . 0 0 "[ . 1 . 2]" 2
36 1 24 GLN HB3 1 27 HIS H . . 4.120 2.551 2.220 3.371 . 0 0 "[ . 1 . 2]" 2
37 1 24 GLN HB2 1 27 HIS H . . 4.120 3.458 2.613 4.144 0.024 18 0 "[ . 1 . 2]" 2
38 1 10 GLU H 1 10 GLU HG2 . . 5.500 3.735 1.900 4.759 . 0 0 "[ . 1 . 2]" 2
39 1 10 GLU H 1 10 GLU HG3 . . 5.500 3.524 2.094 4.640 . 0 0 "[ . 1 . 2]" 2
40 1 38 GLU H 1 38 GLU HG2 . . 5.500 3.695 2.257 4.735 . 0 0 "[ . 1 . 2]" 2
41 1 38 GLU H 1 38 GLU HG3 . . 5.500 3.652 2.400 4.860 . 0 0 "[ . 1 . 2]" 2
42 1 36 THR H 1 36 THR MG . . 4.090 2.338 1.879 3.188 . 0 0 "[ . 1 . 2]" 2
43 1 15 CYS HB3 1 17 GLU H . . 4.590 3.877 3.179 4.417 . 0 0 "[ . 1 . 2]" 2
44 1 35 HIS HB2 1 36 THR H . . 4.790 2.600 1.930 4.295 . 0 0 "[ . 1 . 2]" 2
45 1 35 HIS HB3 1 36 THR H . . 4.790 3.668 3.119 4.534 . 0 0 "[ . 1 . 2]" 2
46 1 16 ASN QB 1 17 GLU H . . 3.720 3.238 2.744 3.723 0.003 11 0 "[ . 1 . 2]" 2
47 1 17 GLU H 1 17 GLU QG . . 3.550 2.800 2.023 3.520 . 0 0 "[ . 1 . 2]" 2
48 1 17 GLU H 1 17 GLU QB . . 2.890 2.363 2.168 2.520 . 0 0 "[ . 1 . 2]" 2
49 1 31 HIS H 1 32 ARG H . . 3.370 2.651 2.215 2.957 . 0 0 "[ . 1 . 2]" 2
50 1 31 HIS H 1 31 HIS HB3 . . 2.890 2.261 2.182 2.480 . 0 0 "[ . 1 . 2]" 2
51 1 31 HIS H 1 31 HIS HB2 . . 3.170 2.939 2.595 3.165 . 0 0 "[ . 1 . 2]" 2
52 1 30 ARG QB 1 31 HIS H . . 3.360 2.824 2.343 3.382 0.022 11 0 "[ . 1 . 2]" 2
53 1 30 ARG HG3 1 31 HIS H . . 5.130 4.240 2.155 5.149 0.019 15 0 "[ . 1 . 2]" 2
54 1 28 LEU MD1 1 31 HIS H . . 4.950 4.770 4.436 4.953 0.003 16 0 "[ . 1 . 2]" 2
55 1 15 CYS H 1 19 GLY H . . 4.880 4.577 4.288 4.793 . 0 0 "[ . 1 . 2]" 2
56 1 15 CYS H 1 22 PHE QD . . 4.680 3.485 2.964 4.119 . 0 0 "[ . 1 . 2]" 2
57 1 15 CYS H 1 22 PHE QE . . 4.400 3.071 2.495 3.860 . 0 0 "[ . 1 . 2]" 2
58 1 15 CYS H 1 21 SER HA . . 3.910 3.505 3.258 3.906 . 0 0 "[ . 1 . 2]" 2
59 1 14 ILE HA 1 15 CYS H . . 2.830 2.154 2.140 2.199 . 0 0 "[ . 1 . 2]" 2
60 1 27 HIS HA 1 31 HIS H . . 4.580 4.272 3.879 4.591 0.011 18 0 "[ . 1 . 2]" 2
61 1 15 CYS H 1 15 CYS HB3 . . 3.120 2.699 2.516 2.974 . 0 0 "[ . 1 . 2]" 2
62 1 15 CYS H 1 15 CYS HB2 . . 3.250 2.403 2.173 2.616 . 0 0 "[ . 1 . 2]" 2
63 1 14 ILE HB 1 15 CYS H . . 4.600 4.242 3.949 4.374 . 0 0 "[ . 1 . 2]" 2
64 1 15 CYS H 1 28 LEU MD1 . . 3.820 2.840 2.345 3.562 . 0 0 "[ . 1 . 2]" 2
65 1 14 ILE MG 1 15 CYS H . . 3.500 2.582 2.175 2.951 . 0 0 "[ . 1 . 2]" 2
66 1 22 PHE QD 1 23 ILE H . . 4.760 3.910 3.539 4.294 . 0 0 "[ . 1 . 2]" 2
67 1 22 PHE HB3 1 23 ILE H . . 3.950 2.418 1.962 2.991 . 0 0 "[ . 1 . 2]" 2
68 1 22 PHE HB2 1 23 ILE H . . 4.590 3.452 3.130 3.991 . 0 0 "[ . 1 . 2]" 2
69 1 23 ILE H 1 23 ILE HB . . 3.920 3.326 2.541 3.793 . 0 0 "[ . 1 . 2]" 2
70 1 23 ILE H 1 23 ILE HG12 . . 4.030 3.080 2.078 4.027 . 0 0 "[ . 1 . 2]" 2
71 1 23 ILE H 1 23 ILE HG13 . . 4.030 2.814 1.897 3.893 . 0 0 "[ . 1 . 2]" 2
72 1 23 ILE H 1 23 ILE MG . . 4.210 3.133 1.985 3.845 . 0 0 "[ . 1 . 2]" 2
73 1 13 TYR H 1 22 PHE H . . 4.100 3.989 3.717 4.098 . 0 0 "[ . 1 . 2]" 2
74 1 13 TYR H 1 14 ILE H . . 4.820 4.401 4.275 4.530 . 0 0 "[ . 1 . 2]" 2
75 1 13 TYR H 1 13 TYR QD . . 3.470 2.873 2.597 3.270 . 0 0 "[ . 1 . 2]" 2
76 1 13 TYR H 1 13 TYR HB2 . . 3.280 2.633 2.496 2.757 . 0 0 "[ . 1 . 2]" 2
77 1 13 TYR H 1 22 PHE HB2 . . 5.100 4.840 4.386 5.069 . 0 0 "[ . 1 . 2]" 2
78 1 12 PRO HB3 1 13 TYR H . . 4.080 3.981 3.895 4.080 . 0 0 "[ . 1 . 2]" 2
79 1 12 PRO HG2 1 13 TYR H . . 4.820 2.066 1.927 2.245 . 0 0 "[ . 1 . 2]" 2
80 1 12 PRO HB2 1 13 TYR H . . 4.080 3.058 2.908 3.229 . 0 0 "[ . 1 . 2]" 2
81 1 13 TYR H 1 28 LEU MD2 . . 5.500 5.128 4.879 5.457 . 0 0 "[ . 1 . 2]" 2
82 1 13 TYR H 1 13 TYR QE . . 4.750 4.544 4.182 4.737 . 0 0 "[ . 1 . 2]" 2
83 1 36 THR HA 1 37 GLY H . . 3.120 2.269 2.145 2.836 . 0 0 "[ . 1 . 2]" 2
84 1 13 TYR H 1 13 TYR HB3 . . 3.960 3.711 3.640 3.808 . 0 0 "[ . 1 . 2]" 2
85 1 12 PRO HG3 1 13 TYR H . . 4.820 3.655 3.550 3.788 . 0 0 "[ . 1 . 2]" 2
86 1 11 LYS QB 1 13 TYR H . . 4.650 2.957 2.723 3.501 . 0 0 "[ . 1 . 2]" 2
87 1 29 ASN H 1 30 ARG H . . 3.430 2.806 2.617 2.943 . 0 0 "[ . 1 . 2]" 2
88 1 28 LEU H 1 30 ARG H . . 4.710 3.879 3.705 4.017 . 0 0 "[ . 1 . 2]" 2
89 1 27 HIS HA 1 30 ARG H . . 4.120 3.909 3.455 4.117 . 0 0 "[ . 1 . 2]" 2
90 1 28 LEU HA 1 30 ARG H . . 4.260 4.104 3.888 4.270 0.010 15 0 "[ . 1 . 2]" 2
91 1 29 ASN QB 1 30 ARG H . . 3.320 2.761 2.620 2.970 . 0 0 "[ . 1 . 2]" 2
92 1 30 ARG H 1 30 ARG QB . . 2.920 2.233 2.120 2.420 . 0 0 "[ . 1 . 2]" 2
93 1 30 ARG H 1 30 ARG HG2 . . 4.590 3.981 2.317 4.575 . 0 0 "[ . 1 . 2]" 2
94 1 30 ARG H 1 30 ARG HG3 . . 4.590 4.023 2.556 4.631 0.041 20 0 "[ . 1 . 2]" 2
95 1 22 PHE H 1 23 ILE HA . . 4.870 4.731 4.635 4.859 . 0 0 "[ . 1 . 2]" 2
96 1 22 PHE H 1 22 PHE QD . . 3.270 3.042 2.713 3.239 . 0 0 "[ . 1 . 2]" 2
97 1 13 TYR QD 1 22 PHE H . . 5.020 4.670 4.187 5.017 . 0 0 "[ . 1 . 2]" 2
98 1 22 PHE H 1 22 PHE QE . . 4.990 4.923 4.695 4.998 0.008 10 0 "[ . 1 . 2]" 2
99 1 21 SER HA 1 22 PHE H . . 2.860 2.273 2.153 2.434 . 0 0 "[ . 1 . 2]" 2
100 1 14 ILE HA 1 22 PHE H . . 4.080 3.492 2.799 3.876 . 0 0 "[ . 1 . 2]" 2
101 1 22 PHE H 1 22 PHE HB3 . . 4.130 3.914 3.777 4.012 . 0 0 "[ . 1 . 2]" 2
102 1 13 TYR HB3 1 22 PHE H . . 4.650 4.365 3.925 4.625 . 0 0 "[ . 1 . 2]" 2
103 1 13 TYR HB2 1 22 PHE H . . 4.170 3.182 2.768 3.449 . 0 0 "[ . 1 . 2]" 2
104 1 22 PHE H 1 22 PHE HB2 . . 3.430 2.896 2.634 3.096 . 0 0 "[ . 1 . 2]" 2
105 1 11 LYS QB 1 22 PHE H . . 4.230 3.240 2.745 3.817 . 0 0 "[ . 1 . 2]" 2
106 1 22 PHE H 1 28 LEU HB2 . . 5.160 4.800 4.268 5.097 . 0 0 "[ . 1 . 2]" 2
107 1 14 ILE MG 1 22 PHE H . . 5.380 4.916 4.405 5.375 . 0 0 "[ . 1 . 2]" 2
108 1 14 ILE MD 1 22 PHE H . . 5.500 4.458 2.668 5.218 . 0 0 "[ . 1 . 2]" 2
109 1 13 TYR QE 1 25 LYS H . . 4.600 3.261 2.088 4.276 . 0 0 "[ . 1 . 2]" 2
110 1 25 LYS H 1 25 LYS HB2 . . 4.190 2.751 2.168 3.590 . 0 0 "[ . 1 . 2]" 2
111 1 25 LYS H 1 25 LYS HB3 . . 4.190 2.734 2.320 3.594 . 0 0 "[ . 1 . 2]" 2
112 1 34 ILE H 1 35 HIS H . . 3.370 2.761 2.414 3.041 . 0 0 "[ . 1 . 2]" 2
113 1 35 HIS H 1 36 THR H . . 3.540 2.723 2.390 3.234 . 0 0 "[ . 1 . 2]" 2
114 1 35 HIS H 1 35 HIS HD2 . . 4.130 3.466 3.109 3.797 . 0 0 "[ . 1 . 2]" 2
115 1 33 ARG HA 1 35 HIS H . . 4.500 3.945 3.546 4.390 . 0 0 "[ . 1 . 2]" 2
116 1 32 ARG HA 1 35 HIS H . . 4.120 3.512 3.003 4.049 . 0 0 "[ . 1 . 2]" 2
117 1 35 HIS H 1 35 HIS HB2 . . 3.790 2.641 2.564 2.747 . 0 0 "[ . 1 . 2]" 2
118 1 35 HIS H 1 35 HIS HB3 . . 3.790 3.642 3.596 3.699 . 0 0 "[ . 1 . 2]" 2
119 1 34 ILE HB 1 35 HIS H . . 4.140 3.947 3.705 4.126 . 0 0 "[ . 1 . 2]" 2
120 1 35 HIS H 1 36 THR MG . . 4.690 3.942 3.176 4.416 . 0 0 "[ . 1 . 2]" 2
121 1 34 ILE HG12 1 35 HIS H . . 4.420 2.478 1.983 3.149 . 0 0 "[ . 1 . 2]" 2
122 1 34 ILE HG13 1 35 HIS H . . 4.420 2.432 2.139 2.689 . 0 0 "[ . 1 . 2]" 2
123 1 34 ILE MG 1 35 HIS H . . 4.130 3.790 3.662 3.933 . 0 0 "[ . 1 . 2]" 2
124 1 27 HIS H 1 29 ASN H . . 4.740 4.575 4.213 4.740 0.000 3 0 "[ . 1 . 2]" 2
125 1 26 SER HA 1 29 ASN H . . 4.020 3.609 3.309 3.817 . 0 0 "[ . 1 . 2]" 2
126 1 25 LYS HA 1 29 ASN H . . 4.520 4.133 3.864 4.531 0.011 18 0 "[ . 1 . 2]" 2
127 1 29 ASN H 1 29 ASN QB . . 2.990 2.270 2.190 2.526 . 0 0 "[ . 1 . 2]" 2
128 1 28 LEU HB3 1 29 ASN H . . 3.280 2.348 2.193 2.688 . 0 0 "[ . 1 . 2]" 2
129 1 28 LEU HG 1 29 ASN H . . 4.100 3.078 2.772 3.431 . 0 0 "[ . 1 . 2]" 2
130 1 28 LEU HB2 1 29 ASN H . . 4.070 3.789 3.686 4.016 . 0 0 "[ . 1 . 2]" 2
131 1 28 LEU MD2 1 29 ASN H . . 4.240 3.453 3.193 3.836 . 0 0 "[ . 1 . 2]" 2
132 1 33 ARG H 1 33 ARG QD . . 4.270 3.846 2.468 4.333 0.063 11 0 "[ . 1 . 2]" 2
133 1 32 ARG H 1 33 ARG H . . 3.400 2.791 2.673 2.866 . 0 0 "[ . 1 . 2]" 2
134 1 33 ARG H 1 34 ILE H . . 3.410 2.784 2.570 2.960 . 0 0 "[ . 1 . 2]" 2
135 1 30 ARG HA 1 33 ARG H . . 4.280 3.841 3.576 4.216 . 0 0 "[ . 1 . 2]" 2
136 1 33 ARG H 1 33 ARG HG3 . . 3.860 3.279 1.909 3.867 0.007 16 0 "[ . 1 . 2]" 2
137 1 32 ARG HA 1 34 ILE H . . 4.340 3.925 3.448 4.363 0.023 13 0 "[ . 1 . 2]" 2
138 1 33 ARG QD 1 34 ILE H . . 4.840 4.360 3.752 4.857 0.017 9 0 "[ . 1 . 2]" 2
139 1 33 ARG HB2 1 34 ILE H . . 4.360 3.540 2.402 4.154 . 0 0 "[ . 1 . 2]" 2
140 1 33 ARG HB3 1 34 ILE H . . 4.360 3.843 3.708 3.947 . 0 0 "[ . 1 . 2]" 2
141 1 34 ILE H 1 34 ILE HG12 . . 3.890 2.464 2.183 2.746 . 0 0 "[ . 1 . 2]" 2
142 1 34 ILE H 1 34 ILE HG13 . . 3.890 3.568 3.170 3.896 0.006 1 0 "[ . 1 . 2]" 2
143 1 34 ILE H 1 34 ILE MD . . 4.350 3.792 3.536 3.940 . 0 0 "[ . 1 . 2]" 2
144 1 34 ILE H 1 34 ILE MG . . 3.340 1.937 1.837 2.220 . 0 0 "[ . 1 . 2]" 2
145 1 31 HIS HD2 1 32 ARG H . . 4.190 2.953 2.534 3.490 . 0 0 "[ . 1 . 2]" 2
146 1 14 ILE H 1 15 CYS H . . 4.740 4.121 3.906 4.321 . 0 0 "[ . 1 . 2]" 2
147 1 13 TYR QD 1 14 ILE H . . 4.670 4.245 3.887 4.553 . 0 0 "[ . 1 . 2]" 2
148 1 13 TYR HA 1 14 ILE H . . 2.770 2.153 2.138 2.259 . 0 0 "[ . 1 . 2]" 2
149 1 30 ARG HA 1 32 ARG H . . 4.830 4.546 4.296 4.841 0.011 18 0 "[ . 1 . 2]" 2
150 1 31 HIS HB3 1 32 ARG H . . 3.360 2.708 2.570 2.774 . 0 0 "[ . 1 . 2]" 2
151 1 13 TYR HB3 1 14 ILE H . . 3.980 3.358 2.831 3.755 . 0 0 "[ . 1 . 2]" 2
152 1 31 HIS HB2 1 32 ARG H . . 4.040 4.017 3.923 4.069 0.029 11 0 "[ . 1 . 2]" 2
153 1 13 TYR HB2 1 14 ILE H . . 4.510 4.149 3.789 4.326 . 0 0 "[ . 1 . 2]" 2
154 1 32 ARG H 1 32 ARG QG . . 3.260 2.315 2.052 2.648 . 0 0 "[ . 1 . 2]" 2
155 1 14 ILE H 1 14 ILE HB . . 3.170 2.856 2.715 2.978 . 0 0 "[ . 1 . 2]" 2
156 1 28 LEU MD1 1 32 ARG H . . 4.350 3.925 3.617 4.259 . 0 0 "[ . 1 . 2]" 2
157 1 14 ILE H 1 28 LEU MD1 . . 3.590 3.405 3.026 3.595 0.005 3 0 "[ . 1 . 2]" 2
158 1 20 LYS HA 1 21 SER H . . 2.700 2.418 2.181 2.597 . 0 0 "[ . 1 . 2]" 2
159 1 23 ILE H 1 24 GLN H . . 3.610 2.056 1.817 2.401 . 0 0 "[ . 1 . 2]" 2
160 1 13 TYR QD 1 24 GLN H . . 5.050 3.952 3.058 4.468 . 0 0 "[ . 1 . 2]" 2
161 1 24 GLN H 1 28 LEU H . . 5.500 4.738 4.366 5.142 . 0 0 "[ . 1 . 2]" 2
162 1 24 GLN H 1 27 HIS H . . 4.540 4.341 3.967 4.550 0.010 18 0 "[ . 1 . 2]" 2
163 1 22 PHE HB3 1 24 GLN H . . 3.640 2.945 2.600 3.459 . 0 0 "[ . 1 . 2]" 2
164 1 24 GLN H 1 27 HIS HB3 . . 4.310 4.066 3.226 4.293 . 0 0 "[ . 1 . 2]" 2
165 1 24 GLN H 1 27 HIS HB2 . . 4.310 2.905 2.729 3.332 . 0 0 "[ . 1 . 2]" 2
166 1 22 PHE HB2 1 24 GLN H . . 4.340 3.902 3.328 4.286 . 0 0 "[ . 1 . 2]" 2
167 1 38 GLU HA 1 39 LYS H . . 3.210 2.462 2.141 2.939 . 0 0 "[ . 1 . 2]" 2
168 1 39 LYS H 1 39 LYS QG . . 4.480 3.550 2.037 4.273 . 0 0 "[ . 1 . 2]" 2
169 1 17 GLU H 1 18 CYS H . . 3.120 2.573 2.035 3.098 . 0 0 "[ . 1 . 2]" 2
170 1 18 CYS H 1 19 GLY H . . 2.760 2.114 1.979 2.285 . 0 0 "[ . 1 . 2]" 2
171 1 16 ASN HA 1 18 CYS H . . 4.990 4.535 4.195 4.970 . 0 0 "[ . 1 . 2]" 2
172 1 18 CYS H 1 19 GLY HA2 . . 4.660 4.287 4.140 4.495 . 0 0 "[ . 1 . 2]" 2
173 1 15 CYS HB3 1 18 CYS H . . 3.910 3.226 3.013 3.625 . 0 0 "[ . 1 . 2]" 2
174 1 17 GLU QG 1 18 CYS H . . 4.600 4.174 3.906 4.450 . 0 0 "[ . 1 . 2]" 2
175 1 17 GLU QB 1 18 CYS H . . 3.170 2.443 2.234 2.609 . 0 0 "[ . 1 . 2]" 2
176 1 31 HIS HE1 1 34 ILE MD . . 3.480 2.328 1.996 2.730 . 0 0 "[ . 1 . 2]" 2
177 1 28 LEU MD1 1 29 ASN H . . 5.100 4.294 4.077 4.517 . 0 0 "[ . 1 . 2]" 2
178 1 22 PHE QE 1 28 LEU MD1 . . 3.910 2.341 1.991 3.088 . 0 0 "[ . 1 . 2]" 2
179 1 15 CYS HA 1 28 LEU MD1 . . 3.490 2.453 2.005 3.189 . 0 0 "[ . 1 . 2]" 2
180 1 28 LEU MD1 1 32 ARG QG . . 3.730 2.512 2.053 2.933 . 0 0 "[ . 1 . 2]" 2
181 1 35 HIS HB2 1 36 THR MG . . 4.830 3.269 2.823 4.616 . 0 0 "[ . 1 . 2]" 2
182 1 35 HIS HB3 1 36 THR MG . . 4.830 4.338 3.780 4.826 . 0 0 "[ . 1 . 2]" 2
183 1 22 PHE HB3 1 28 LEU H . . 4.670 3.759 3.293 4.109 . 0 0 "[ . 1 . 2]" 2
184 1 13 TYR QD 1 22 PHE HB2 . . 4.910 3.783 3.024 4.449 . 0 0 "[ . 1 . 2]" 2
185 1 22 PHE HB3 1 27 HIS H . . 5.500 4.905 4.507 5.191 . 0 0 "[ . 1 . 2]" 2
186 1 13 TYR HB2 1 22 PHE HB3 . . 4.440 4.008 3.531 4.390 . 0 0 "[ . 1 . 2]" 2
187 1 22 PHE HB3 1 28 LEU HB2 . . 4.410 3.743 3.282 4.224 . 0 0 "[ . 1 . 2]" 2
188 1 22 PHE HB2 1 28 LEU HB2 . . 4.110 2.593 2.267 2.903 . 0 0 "[ . 1 . 2]" 2
189 1 22 PHE HB2 1 28 LEU MD1 . . 4.820 3.745 3.261 4.236 . 0 0 "[ . 1 . 2]" 2
190 1 22 PHE HB2 1 28 LEU MD2 . . 5.320 4.240 3.828 4.628 . 0 0 "[ . 1 . 2]" 2
191 1 27 HIS HA 1 30 ARG QD . . 4.600 3.682 2.323 4.563 . 0 0 "[ . 1 . 2]" 2
192 1 29 ASN HA 1 32 ARG HD2 . . 4.670 3.713 2.042 4.672 0.002 20 0 "[ . 1 . 2]" 2
193 1 28 LEU HG 1 32 ARG HD2 . . 4.470 2.922 1.999 4.342 . 0 0 "[ . 1 . 2]" 2
194 1 28 LEU HG 1 32 ARG HD3 . . 4.470 3.239 2.321 4.218 . 0 0 "[ . 1 . 2]" 2
195 1 14 ILE HA 1 21 SER HB2 . . 5.500 4.662 4.114 5.246 . 0 0 "[ . 1 . 2]" 2
196 1 14 ILE HA 1 21 SER HB3 . . 5.500 4.298 3.893 5.165 . 0 0 "[ . 1 . 2]" 2
197 1 14 ILE MD 1 21 SER HB3 . . 4.880 3.511 1.946 4.864 . 0 0 "[ . 1 . 2]" 2
198 1 14 ILE MG 1 21 SER HB3 . . 5.070 3.848 3.015 5.036 . 0 0 "[ . 1 . 2]" 2
199 1 13 TYR QE 1 25 LYS QE . . 4.470 3.514 1.956 4.468 . 0 0 "[ . 1 . 2]" 2
200 1 23 ILE MG 1 24 GLN H . . 4.410 3.837 3.262 4.292 . 0 0 "[ . 1 . 2]" 2
201 1 23 ILE HA 1 23 ILE MG . . 3.460 2.335 2.104 2.503 . 0 0 "[ . 1 . 2]" 2
202 1 13 TYR HA 1 13 TYR QD . . 3.580 2.644 2.170 2.951 . 0 0 "[ . 1 . 2]" 2
203 1 13 TYR QD 1 23 ILE HA . . 4.080 3.118 2.208 3.796 . 0 0 "[ . 1 . 2]" 2
204 1 13 TYR QD 1 28 LEU MD2 . . 3.700 2.669 2.241 3.700 . 0 0 "[ . 1 . 2]" 2
205 1 14 ILE H 1 14 ILE MG . . 4.360 3.907 3.850 3.953 . 0 0 "[ . 1 . 2]" 2
206 1 14 ILE HA 1 14 ILE MG . . 3.610 2.419 2.337 2.465 . 0 0 "[ . 1 . 2]" 2
207 1 14 ILE MG 1 15 CYS HA . . 4.410 4.057 3.866 4.279 . 0 0 "[ . 1 . 2]" 2
208 1 14 ILE MG 1 19 GLY HA3 . . 4.610 4.397 3.875 4.611 0.001 11 0 "[ . 1 . 2]" 2
209 1 14 ILE MG 1 19 GLY HA2 . . 3.540 3.173 2.781 3.382 . 0 0 "[ . 1 . 2]" 2
210 1 14 ILE MG 1 21 SER HB2 . . 5.070 4.509 3.623 4.971 . 0 0 "[ . 1 . 2]" 2
211 1 14 ILE MG 1 15 CYS HB3 . . 4.640 3.960 3.689 4.280 . 0 0 "[ . 1 . 2]" 2
212 1 14 ILE MG 1 15 CYS HB2 . . 5.020 4.471 4.243 4.777 . 0 0 "[ . 1 . 2]" 2
213 1 14 ILE MG 1 16 ASN QB . . 5.500 4.873 3.901 5.421 . 0 0 "[ . 1 . 2]" 2
214 1 14 ILE HG13 1 14 ILE MG . . 3.700 2.958 2.264 3.198 . 0 0 "[ . 1 . 2]" 2
215 1 14 ILE HG12 1 14 ILE MG . . 3.700 2.455 2.185 3.195 . 0 0 "[ . 1 . 2]" 2
216 1 13 TYR HB3 1 28 LEU HB3 . . 3.940 3.219 2.938 3.927 . 0 0 "[ . 1 . 2]" 2
217 1 13 TYR HB3 1 28 LEU HB2 . . 3.870 2.782 2.299 3.382 . 0 0 "[ . 1 . 2]" 2
218 1 13 TYR HB2 1 28 LEU HB3 . . 4.740 4.254 3.904 4.558 . 0 0 "[ . 1 . 2]" 2
219 1 22 PHE HB2 1 28 LEU HB3 . . 4.670 3.898 3.625 4.124 . 0 0 "[ . 1 . 2]" 2
220 1 28 LEU HB3 1 28 LEU MD2 . . 3.420 2.091 1.989 2.244 . 0 0 "[ . 1 . 2]" 2
221 1 28 LEU HB2 1 28 LEU MD1 . . 3.520 2.211 2.034 2.304 . 0 0 "[ . 1 . 2]" 2
222 1 13 TYR HB2 1 23 ILE HA . . 4.820 4.329 3.580 4.813 . 0 0 "[ . 1 . 2]" 2
223 1 34 ILE HA 1 34 ILE HG12 . . 4.050 3.776 3.687 3.870 . 0 0 "[ . 1 . 2]" 2
224 1 34 ILE HA 1 34 ILE HG13 . . 4.050 3.639 3.582 3.722 . 0 0 "[ . 1 . 2]" 2
225 1 34 ILE HA 1 34 ILE MG . . 3.270 2.449 2.364 2.491 . 0 0 "[ . 1 . 2]" 2
226 1 31 HIS HE1 1 34 ILE MG . . 4.610 4.009 3.537 4.430 . 0 0 "[ . 1 . 2]" 2
227 1 21 SER HA 1 22 PHE QD . . 4.020 3.367 3.000 3.755 . 0 0 "[ . 1 . 2]" 2
228 1 14 ILE HA 1 22 PHE QD . . 4.780 3.382 2.966 3.755 . 0 0 "[ . 1 . 2]" 2
229 1 22 PHE QD 1 27 HIS HB2 . . 4.150 3.730 3.153 4.149 . 0 0 "[ . 1 . 2]" 2
230 1 22 PHE QD 1 28 LEU HA . . 4.020 3.362 3.140 3.638 . 0 0 "[ . 1 . 2]" 2
231 1 13 TYR HB2 1 22 PHE QD . . 4.580 3.657 3.056 4.280 . 0 0 "[ . 1 . 2]" 2
232 1 22 PHE QD 1 28 LEU HB3 . . 4.660 4.217 3.827 4.654 . 0 0 "[ . 1 . 2]" 2
233 1 22 PHE QD 1 28 LEU HG . . 5.010 4.679 4.435 4.999 . 0 0 "[ . 1 . 2]" 2
234 1 22 PHE QD 1 28 LEU HB2 . . 3.980 2.554 2.128 3.017 . 0 0 "[ . 1 . 2]" 2
235 1 22 PHE QD 1 28 LEU MD1 . . 3.470 2.272 1.962 2.663 . 0 0 "[ . 1 . 2]" 2
236 1 36 THR HA 1 36 THR MG . . 3.370 2.549 2.231 3.206 . 0 0 "[ . 1 . 2]" 2
237 1 23 ILE HB 1 24 GLN H . . 4.090 3.501 2.390 4.091 0.001 12 0 "[ . 1 . 2]" 2
238 1 13 TYR HB2 1 22 PHE HB2 . . 3.390 2.520 2.224 2.833 . 0 0 "[ . 1 . 2]" 2
239 1 13 TYR HB3 1 22 PHE HB3 . . 5.270 4.918 4.177 5.269 . 0 0 "[ . 1 . 2]" 2
240 1 13 TYR HB3 1 22 PHE HB2 . . 4.270 3.297 2.634 3.677 . 0 0 "[ . 1 . 2]" 2
241 1 13 TYR HB3 1 28 LEU HG . . 4.970 4.517 4.285 4.908 . 0 0 "[ . 1 . 2]" 2
242 1 13 TYR HB2 1 28 LEU HB2 . . 4.370 3.472 3.166 3.798 . 0 0 "[ . 1 . 2]" 2
243 1 13 TYR HB2 1 28 LEU MD2 . . 3.790 3.579 3.136 3.791 0.001 11 0 "[ . 1 . 2]" 2
244 1 16 ASN QB 1 17 GLU QG . . 4.980 4.002 3.502 4.917 . 0 0 "[ . 1 . 2]" 2
245 1 22 PHE QE 1 31 HIS HD2 . . 3.860 3.286 2.812 3.860 0.000 2 0 "[ . 1 . 2]" 2
246 1 15 CYS HB3 1 22 PHE QE . . 4.160 3.558 3.247 3.946 . 0 0 "[ . 1 . 2]" 2
247 1 20 LYS HB3 1 22 PHE QE . . 4.250 2.635 2.009 3.232 . 0 0 "[ . 1 . 2]" 2
248 1 20 LYS HB2 1 22 PHE QE . . 4.250 3.395 2.557 4.236 . 0 0 "[ . 1 . 2]" 2
249 1 34 ILE H 1 34 ILE HB . . 3.650 3.606 3.575 3.639 . 0 0 "[ . 1 . 2]" 2
250 1 26 SER HA 1 29 ASN QB . . 3.390 2.554 2.291 2.811 . 0 0 "[ . 1 . 2]" 2
251 1 31 HIS HA 1 34 ILE MD . . 4.800 4.404 3.677 4.808 0.008 12 0 "[ . 1 . 2]" 2
252 1 34 ILE HA 1 34 ILE MD . . 4.370 4.161 4.135 4.176 . 0 0 "[ . 1 . 2]" 2
253 1 26 SER QB 1 29 ASN QB . . 4.530 4.245 3.967 4.521 . 0 0 "[ . 1 . 2]" 2
254 1 34 ILE HB 1 34 ILE MD . . 3.380 2.416 2.336 2.481 . 0 0 "[ . 1 . 2]" 2
255 1 31 HIS HD2 1 32 ARG HA . . 3.890 2.840 2.327 3.264 . 0 0 "[ . 1 . 2]" 2
256 1 32 ARG HA 1 35 HIS HD2 . . 3.440 2.292 1.999 2.664 . 0 0 "[ . 1 . 2]" 2
257 1 31 HIS HB3 1 32 ARG HA . . 5.310 4.588 4.307 4.655 . 0 0 "[ . 1 . 2]" 2
258 1 32 ARG HA 1 32 ARG QG . . 3.370 2.378 2.277 2.478 . 0 0 "[ . 1 . 2]" 2
259 1 23 ILE HA 1 23 ILE MD . . 4.280 3.778 2.161 4.173 . 0 0 "[ . 1 . 2]" 2
260 1 23 ILE HB 1 23 ILE MD . . 3.700 2.506 2.098 3.220 . 0 0 "[ . 1 . 2]" 2
261 1 13 TYR QD 1 25 LYS HA . . 3.920 3.283 2.870 3.622 . 0 0 "[ . 1 . 2]" 2
262 1 25 LYS HA 1 28 LEU HB3 . . 3.580 3.210 2.753 3.557 . 0 0 "[ . 1 . 2]" 2
263 1 14 ILE H 1 14 ILE MD . . 4.680 4.043 2.328 4.466 . 0 0 "[ . 1 . 2]" 2
264 1 14 ILE MD 1 21 SER HA . . 4.320 3.673 1.873 4.319 . 0 0 "[ . 1 . 2]" 2
265 1 14 ILE HA 1 14 ILE MD . . 4.090 3.437 2.024 3.871 . 0 0 "[ . 1 . 2]" 2
266 1 14 ILE MD 1 21 SER HB2 . . 4.880 3.898 1.944 4.893 0.013 10 0 "[ . 1 . 2]" 2
267 1 14 ILE HB 1 14 ILE MD . . 3.550 2.512 2.163 3.219 . 0 0 "[ . 1 . 2]" 2
268 1 31 HIS HA 1 33 ARG H . . 4.910 3.648 3.513 3.958 . 0 0 "[ . 1 . 2]" 2
269 1 30 ARG HA 1 30 ARG QD . . 4.480 3.941 3.116 4.258 . 0 0 "[ . 1 . 2]" 2
270 1 30 ARG HA 1 33 ARG QD . . 4.870 3.687 2.108 4.877 0.007 10 0 "[ . 1 . 2]" 2
271 1 22 PHE HZ 1 31 HIS HB3 . . 4.560 3.282 2.678 3.831 . 0 0 "[ . 1 . 2]" 2
272 1 22 PHE HZ 1 31 HIS HB2 . . 4.090 3.105 2.491 3.740 . 0 0 "[ . 1 . 2]" 2
273 1 29 ASN QB 1 30 ARG HA . . 4.850 4.093 3.886 4.378 . 0 0 "[ . 1 . 2]" 2
274 1 30 ARG HA 1 30 ARG HG3 . . 4.170 2.905 2.371 3.752 . 0 0 "[ . 1 . 2]" 2
275 1 20 LYS HB3 1 22 PHE HZ . . 4.350 2.853 2.143 3.592 . 0 0 "[ . 1 . 2]" 2
276 1 20 LYS HB2 1 22 PHE HZ . . 4.350 3.502 2.699 4.359 0.009 18 0 "[ . 1 . 2]" 2
277 1 31 HIS HA 1 34 ILE MG . . 4.330 3.040 2.308 3.635 . 0 0 "[ . 1 . 2]" 2
278 1 17 GLU HA 1 17 GLU QG . . 3.470 2.516 2.186 3.008 . 0 0 "[ . 1 . 2]" 2
279 1 17 GLU HA 1 18 CYS HA . . 5.260 4.561 4.543 4.586 . 0 0 "[ . 1 . 2]" 2
280 1 18 CYS HA 1 19 GLY HA3 . . 5.500 4.530 4.520 4.539 . 0 0 "[ . 1 . 2]" 2
281 1 33 ARG HA 1 36 THR H . . 4.830 3.743 2.932 4.791 . 0 0 "[ . 1 . 2]" 2
282 1 33 ARG HA 1 33 ARG QD . . 4.330 4.026 2.043 4.372 0.042 20 0 "[ . 1 . 2]" 2
283 1 33 ARG HA 1 36 THR MG . . 4.420 3.189 1.936 4.410 . 0 0 "[ . 1 . 2]" 2
284 1 31 HIS HD2 1 35 HIS HD2 . . 4.450 3.992 2.800 4.461 0.011 15 0 "[ . 1 . 2]" 2
285 1 32 ARG QG 1 35 HIS HD2 . . 4.190 3.152 2.433 4.025 . 0 0 "[ . 1 . 2]" 2
286 1 17 GLU QG 1 35 HIS HD2 . . 4.640 3.176 2.378 3.989 . 0 0 "[ . 1 . 2]" 2
287 1 20 LYS HA 1 20 LYS HG2 . . 4.020 2.917 2.214 3.648 . 0 0 "[ . 1 . 2]" 2
288 1 17 GLU QB 1 35 HIS HD2 . . 4.050 2.664 2.169 3.087 . 0 0 "[ . 1 . 2]" 2
289 1 20 LYS HA 1 20 LYS HG3 . . 4.020 2.598 2.202 3.674 . 0 0 "[ . 1 . 2]" 2
290 1 28 LEU HA 1 32 ARG H . . 5.080 3.859 3.638 4.268 . 0 0 "[ . 1 . 2]" 2
291 1 28 LEU HA 1 31 HIS H . . 4.250 3.295 3.044 3.494 . 0 0 "[ . 1 . 2]" 2
292 1 22 PHE QE 1 28 LEU HA . . 4.650 3.448 3.229 3.717 . 0 0 "[ . 1 . 2]" 2
293 1 31 HIS HB3 1 31 HIS HD2 . . 3.830 2.830 2.757 2.950 . 0 0 "[ . 1 . 2]" 2
294 1 28 LEU HA 1 31 HIS HB2 . . 4.040 3.749 3.445 4.041 0.001 11 0 "[ . 1 . 2]" 2
295 1 15 CYS HB2 1 31 HIS HD2 . . 3.510 2.990 2.511 3.456 . 0 0 "[ . 1 . 2]" 2
296 1 22 PHE HB2 1 28 LEU HA . . 4.920 4.039 3.720 4.348 . 0 0 "[ . 1 . 2]" 2
297 1 31 HIS HD2 1 32 ARG QG . . 3.900 2.664 2.322 3.407 . 0 0 "[ . 1 . 2]" 2
298 1 28 LEU HA 1 28 LEU MD1 . . 3.280 2.400 2.288 2.645 . 0 0 "[ . 1 . 2]" 2
299 1 28 LEU MD1 1 31 HIS HD2 . . 3.570 3.045 2.547 3.534 . 0 0 "[ . 1 . 2]" 2
300 1 22 PHE HB3 1 28 LEU HA . . 4.880 4.405 4.069 4.733 . 0 0 "[ . 1 . 2]" 2
301 1 28 LEU HA 1 28 LEU HG . . 4.200 3.124 3.027 3.246 . 0 0 "[ . 1 . 2]" 2
302 1 27 HIS HA 1 27 HIS HD2 . . 3.790 2.704 2.147 3.788 . 0 0 "[ . 1 . 2]" 2
303 1 27 HIS HA 1 30 ARG QB . . 3.640 3.014 2.444 3.638 . 0 0 "[ . 1 . 2]" 2
304 1 24 GLN H 1 24 GLN HG2 . . 4.750 4.259 3.243 4.766 0.016 8 0 "[ . 1 . 2]" 2
305 1 24 GLN H 1 24 GLN HG3 . . 4.750 4.100 2.777 4.690 . 0 0 "[ . 1 . 2]" 2
306 1 14 ILE HA 1 21 SER HA . . 3.350 2.294 1.996 2.715 . 0 0 "[ . 1 . 2]" 2
307 1 14 ILE MG 1 21 SER HA . . 4.360 3.250 2.774 3.632 . 0 0 "[ . 1 . 2]" 2
308 1 29 ASN HA 1 32 ARG HD3 . . 4.670 2.962 2.000 4.538 . 0 0 "[ . 1 . 2]" 2
309 1 29 ASN HA 1 32 ARG QG . . 4.030 3.586 2.539 4.021 . 0 0 "[ . 1 . 2]" 2
310 1 28 LEU HG 1 29 ASN HA . . 4.230 3.188 3.004 3.359 . 0 0 "[ . 1 . 2]" 2
311 1 28 LEU MD1 1 29 ASN HA . . 5.060 4.553 4.222 4.801 . 0 0 "[ . 1 . 2]" 2
312 1 28 LEU MD2 1 29 ASN HA . . 5.300 4.015 3.809 4.231 . 0 0 "[ . 1 . 2]" 2
313 1 18 CYS HB3 1 35 HIS HE1 . . 3.820 2.187 2.050 2.579 . 0 0 "[ . 1 . 2]" 2
314 1 11 LYS QB 1 12 PRO HD3 . . 4.010 3.588 3.416 3.787 . 0 0 "[ . 1 . 2]" 2
315 1 14 ILE MG 1 16 ASN HA . . 4.720 3.941 3.276 4.288 . 0 0 "[ . 1 . 2]" 2
316 1 22 PHE HB2 1 27 HIS HB3 . . 4.800 4.125 3.338 4.478 . 0 0 "[ . 1 . 2]" 2
317 1 22 PHE QD 1 27 HIS HB3 . . 4.150 2.530 1.998 3.068 . 0 0 "[ . 1 . 2]" 2
318 1 22 PHE HB2 1 27 HIS HB2 . . 4.800 3.975 3.099 4.800 . 0 0 "[ . 1 . 2]" 2
319 1 11 LYS HA 1 12 PRO HA . . 4.700 4.398 4.387 4.411 . 0 0 "[ . 1 . 2]" 2
320 1 33 ARG H 1 33 ARG HB2 . . 3.870 3.361 2.791 3.585 . 0 0 "[ . 1 . 2]" 2
321 1 33 ARG H 1 33 ARG HB3 . . 3.870 2.676 2.203 3.574 . 0 0 "[ . 1 . 2]" 2
322 1 15 CYS HB3 1 31 HIS HD2 . . 4.420 4.172 3.791 4.418 . 0 0 "[ . 1 . 2]" 2
323 1 15 CYS HB2 1 22 PHE QE . . 3.820 2.297 2.001 3.055 . 0 0 "[ . 1 . 2]" 2
324 1 14 ILE HA 1 15 CYS HB3 . . 5.130 4.790 4.535 4.959 . 0 0 "[ . 1 . 2]" 2
325 1 14 ILE HA 1 15 CYS HB2 . . 4.650 4.405 4.285 4.650 . 0 0 "[ . 1 . 2]" 2
326 1 15 CYS HB3 1 28 LEU MD1 . . 4.050 3.811 3.304 4.052 0.002 15 0 "[ . 1 . 2]" 2
327 1 15 CYS HB2 1 28 LEU MD1 . . 3.500 2.492 1.984 2.754 . 0 0 "[ . 1 . 2]" 2
328 1 15 CYS HB2 1 22 PHE QD . . 4.840 4.022 3.379 4.473 . 0 0 "[ . 1 . 2]" 2
329 1 15 CYS HB2 1 20 LYS HB3 . . 4.780 3.627 2.538 4.576 . 0 0 "[ . 1 . 2]" 2
330 1 15 CYS HB3 1 17 GLU QB . . 5.090 4.433 4.199 4.773 . 0 0 "[ . 1 . 2]" 2
331 1 15 CYS HB2 1 20 LYS HB2 . . 4.780 3.612 2.592 4.647 . 0 0 "[ . 1 . 2]" 2
332 1 20 LYS HD3 1 31 HIS HE1 . . 4.570 3.380 2.395 4.571 0.001 9 0 "[ . 1 . 2]" 2
333 1 28 LEU HA 1 32 ARG QG . . 5.500 4.030 3.639 4.683 . 0 0 "[ . 1 . 2]" 2
334 1 31 HIS HB3 1 32 ARG QG . . 5.500 3.876 3.648 4.199 . 0 0 "[ . 1 . 2]" 2
335 1 28 LEU MD1 1 31 HIS HB2 . . 5.140 4.873 4.581 5.107 . 0 0 "[ . 1 . 2]" 2
336 1 22 PHE QE 1 31 HIS HB3 . . 4.700 3.482 3.225 3.895 . 0 0 "[ . 1 . 2]" 2
337 1 22 PHE QE 1 31 HIS HB2 . . 4.350 3.183 2.699 3.821 . 0 0 "[ . 1 . 2]" 2
338 1 28 LEU MD1 1 31 HIS HB3 . . 4.350 3.538 3.336 3.739 . 0 0 "[ . 1 . 2]" 2
339 1 14 ILE HG13 1 21 SER HB2 . . 5.500 4.728 3.152 5.500 0.000 16 0 "[ . 1 . 2]" 2
340 1 14 ILE HG13 1 21 SER HB3 . . 5.500 4.259 3.235 5.415 . 0 0 "[ . 1 . 2]" 2
341 1 28 LEU HG 1 32 ARG QG . . 4.410 2.789 2.104 3.409 . 0 0 "[ . 1 . 2]" 2
342 1 30 ARG HG2 1 31 HIS H . . 5.130 3.888 2.291 4.949 . 0 0 "[ . 1 . 2]" 2
343 1 33 ARG H 1 33 ARG HG2 . . 3.860 2.464 1.870 2.870 . 0 0 "[ . 1 . 2]" 2
344 1 39 LYS HA 1 40 PRO HD2 . . 3.430 2.179 1.940 2.387 . 0 0 "[ . 1 . 2]" 2
345 1 39 LYS HA 1 40 PRO HD3 . . 3.430 2.386 2.254 3.209 . 0 0 "[ . 1 . 2]" 2
346 1 30 ARG HA 1 30 ARG HG2 . . 4.170 3.239 2.180 3.871 . 0 0 "[ . 1 . 2]" 2
347 1 11 LYS HA 1 12 PRO HD2 . . 3.200 2.307 2.173 2.485 . 0 0 "[ . 1 . 2]" 2
348 1 11 LYS HA 1 12 PRO HD3 . . 3.200 2.277 2.254 2.337 . 0 0 "[ . 1 . 2]" 2
349 1 11 LYS QB 1 12 PRO HD2 . . 4.010 2.287 2.055 2.566 . 0 0 "[ . 1 . 2]" 2
350 1 14 ILE H 1 28 LEU MD2 . . 4.550 3.106 2.686 3.645 . 0 0 "[ . 1 . 2]" 2
351 1 13 TYR HA 1 28 LEU MD2 . . 4.230 3.204 2.843 3.896 . 0 0 "[ . 1 . 2]" 2
352 1 42 GLY QA 1 43 PRO QD . . 3.300 1.984 1.909 2.145 . 0 0 "[ . 1 . 2]" 2
353 1 28 LEU HA 1 28 LEU MD2 . . 4.650 3.994 3.968 4.018 . 0 0 "[ . 1 . 2]" 2
354 1 13 TYR HB3 1 28 LEU MD2 . . 3.350 2.112 1.960 2.349 . 0 0 "[ . 1 . 2]" 2
355 1 20 LYS H 1 20 LYS HG2 . . 4.730 4.401 3.135 4.747 0.017 17 0 "[ . 1 . 2]" 2
356 1 13 TYR QE 1 23 ILE HA . . 4.950 4.324 3.161 4.917 . 0 0 "[ . 1 . 2]" 2
357 1 13 TYR QE 1 25 LYS HA . . 4.200 3.249 2.888 3.716 . 0 0 "[ . 1 . 2]" 2
358 1 10 GLU HA 1 11 LYS QB . . 5.310 4.586 4.119 5.089 . 0 0 "[ . 1 . 2]" 2
359 1 14 ILE HG12 1 21 SER HB2 . . 5.500 3.834 2.576 5.284 . 0 0 "[ . 1 . 2]" 2
360 1 14 ILE HG12 1 21 SER HB3 . . 5.500 3.387 2.348 4.995 . 0 0 "[ . 1 . 2]" 2
361 1 20 LYS HD2 1 31 HIS HE1 . . 4.570 3.088 2.030 4.547 . 0 0 "[ . 1 . 2]" 2
362 1 18 CYS HB2 1 35 HIS HE1 . . 3.820 3.688 3.376 3.820 . 11 0 "[ . 1 . 2]" 2
363 1 17 GLU QB 1 35 HIS HE1 . . 4.460 3.658 3.131 4.325 . 0 0 "[ . 1 . 2]" 2
364 1 34 ILE MD 1 35 HIS HE1 . . 3.890 2.225 1.995 2.428 . 0 0 "[ . 1 . 2]" 2
365 1 34 ILE MG 1 35 HIS HE1 . . 5.250 5.100 4.921 5.249 . 0 0 "[ . 1 . 2]" 2
366 1 10 GLU H 1 10 GLU QB . . 3.650 2.579 2.204 3.273 . 0 0 "[ . 1 . 2]" 2
367 1 10 GLU H 1 10 GLU QG . . 4.810 3.061 1.890 4.123 . 0 0 "[ . 1 . 2]" 2
368 1 10 GLU QB 1 11 LYS H . . 3.900 3.553 2.727 3.901 0.001 2 0 "[ . 1 . 2]" 2
369 1 11 LYS H 1 11 LYS QG . . 3.870 3.089 2.155 3.858 . 0 0 "[ . 1 . 2]" 2
370 1 11 LYS H 1 12 PRO QD . . 4.920 4.337 4.237 4.379 . 0 0 "[ . 1 . 2]" 2
371 1 11 LYS QB 1 12 PRO QD . . 3.390 2.262 2.039 2.527 . 0 0 "[ . 1 . 2]" 2
372 1 11 LYS QB 1 21 SER QB . . 3.860 2.549 2.001 3.405 . 0 0 "[ . 1 . 2]" 2
373 1 12 PRO QB 1 13 TYR H . . 3.520 2.964 2.831 3.113 . 0 0 "[ . 1 . 2]" 2
374 1 12 PRO QB 1 13 TYR QD . . 4.410 3.446 2.549 3.950 . 0 0 "[ . 1 . 2]" 2
375 1 12 PRO QG 1 13 TYR H . . 4.130 2.055 1.919 2.229 . 0 0 "[ . 1 . 2]" 2
376 1 12 PRO QG 1 13 TYR QD . . 4.430 2.488 2.025 3.238 . 0 0 "[ . 1 . 2]" 2
377 1 12 PRO QG 1 13 TYR QE . . 4.660 3.220 2.839 3.770 . 0 0 "[ . 1 . 2]" 2
378 1 12 PRO QG 1 23 ILE HA . . 4.410 3.276 2.432 4.234 . 0 0 "[ . 1 . 2]" 2
379 1 12 PRO QD 1 13 TYR H . . 3.800 2.646 2.607 2.696 . 0 0 "[ . 1 . 2]" 2
380 1 12 PRO QD 1 13 TYR QD . . 4.410 3.999 3.383 4.423 0.013 10 0 "[ . 1 . 2]" 2
381 1 12 PRO QD 1 23 ILE HA . . 3.860 3.407 2.405 3.858 . 0 0 "[ . 1 . 2]" 2
382 1 13 TYR H 1 14 ILE QG . . 5.340 3.777 3.485 4.481 . 0 0 "[ . 1 . 2]" 2
383 1 13 TYR QE 1 25 LYS QB . . 3.950 2.921 2.252 3.952 0.002 14 0 "[ . 1 . 2]" 2
384 1 13 TYR QE 1 25 LYS QG . . 4.520 3.161 1.999 4.394 . 0 0 "[ . 1 . 2]" 2
385 1 13 TYR QE 1 25 LYS QD . . 5.340 3.540 2.159 4.761 . 0 0 "[ . 1 . 2]" 2
386 1 14 ILE H 1 14 ILE QG . . 3.580 3.159 2.950 3.600 0.020 10 0 "[ . 1 . 2]" 2
387 1 14 ILE HA 1 21 SER QB . . 4.700 3.934 3.611 4.398 . 0 0 "[ . 1 . 2]" 2
388 1 14 ILE QG 1 14 ILE MG . . 3.230 2.231 2.115 2.402 . 0 0 "[ . 1 . 2]" 2
389 1 14 ILE MG 1 21 SER QB . . 4.460 3.589 2.945 4.220 . 0 0 "[ . 1 . 2]" 2
390 1 14 ILE QG 1 21 SER HA . . 4.300 2.747 2.109 3.823 . 0 0 "[ . 1 . 2]" 2
391 1 14 ILE QG 1 21 SER QB . . 3.900 2.870 2.309 3.737 . 0 0 "[ . 1 . 2]" 2
392 1 14 ILE QG 1 22 PHE H . . 4.350 3.621 3.082 4.337 . 0 0 "[ . 1 . 2]" 2
393 1 15 CYS HB3 1 20 LYS QB . . 4.310 2.861 2.300 3.469 . 0 0 "[ . 1 . 2]" 2
394 1 17 GLU QB 1 18 CYS QB . . 4.620 3.588 3.471 3.671 . 0 0 "[ . 1 . 2]" 2
395 1 17 GLU QB 1 35 HIS QB . . 4.600 3.182 2.783 3.763 . 0 0 "[ . 1 . 2]" 2
396 1 17 GLU QG 1 35 HIS QB . . 4.380 3.025 1.916 4.281 . 0 0 "[ . 1 . 2]" 2
397 1 18 CYS H 1 18 CYS QB . . 3.360 2.870 2.688 2.987 . 0 0 "[ . 1 . 2]" 2
398 1 18 CYS QB 1 35 HIS HE1 . . 3.120 2.170 2.038 2.540 . 0 0 "[ . 1 . 2]" 2
399 1 20 LYS H 1 20 LYS QB . . 2.940 2.340 2.205 2.434 . 0 0 "[ . 1 . 2]" 2
400 1 20 LYS HA 1 20 LYS QG . . 3.460 2.255 2.162 2.469 . 0 0 "[ . 1 . 2]" 2
401 1 20 LYS HA 1 21 SER QB . . 4.570 4.277 3.936 4.558 . 0 0 "[ . 1 . 2]" 2
402 1 20 LYS QB 1 20 LYS QD . . 3.270 2.171 2.051 2.262 . 0 0 "[ . 1 . 2]" 2
403 1 20 LYS QB 1 21 SER H . . 3.420 2.810 2.027 3.397 . 0 0 "[ . 1 . 2]" 2
404 1 20 LYS QG 1 21 SER H . . 3.980 2.677 1.837 3.980 . 0 0 "[ . 1 . 2]" 2
405 1 20 LYS QG 1 22 PHE HZ . . 4.900 3.508 2.142 4.477 . 0 0 "[ . 1 . 2]" 2
406 1 20 LYS QG 1 31 HIS HE1 . . 5.040 4.006 1.991 4.835 . 0 0 "[ . 1 . 2]" 2
407 1 20 LYS QD 1 22 PHE HZ . . 4.640 2.779 2.080 4.295 . 0 0 "[ . 1 . 2]" 2
408 1 20 LYS QD 1 31 HIS HE1 . . 3.690 2.664 2.014 3.219 . 0 0 "[ . 1 . 2]" 2
409 1 21 SER H 1 21 SER QB . . 3.200 2.820 2.410 3.130 . 0 0 "[ . 1 . 2]" 2
410 1 21 SER QB 1 22 PHE H . . 3.370 2.795 2.336 3.370 . 0 0 "[ . 1 . 2]" 2
411 1 22 PHE HB2 1 27 HIS QB . . 4.170 3.574 2.902 3.926 . 0 0 "[ . 1 . 2]" 2
412 1 22 PHE QD 1 27 HIS QB . . 3.450 2.487 1.977 2.989 . 0 0 "[ . 1 . 2]" 2
413 1 23 ILE HA 1 23 ILE QG . . 3.700 3.059 2.427 3.423 . 0 0 "[ . 1 . 2]" 2
414 1 23 ILE QG 1 24 GLN H . . 4.260 2.955 2.053 4.040 . 0 0 "[ . 1 . 2]" 2
415 1 24 GLN H 1 24 GLN QB . . 3.330 2.360 2.227 2.556 . 0 0 "[ . 1 . 2]" 2
416 1 24 GLN H 1 24 GLN QG . . 4.160 3.663 2.644 4.172 0.012 10 0 "[ . 1 . 2]" 2
417 1 24 GLN H 1 27 HIS QB . . 3.590 2.833 2.694 2.954 . 0 0 "[ . 1 . 2]" 2
418 1 24 GLN QB 1 27 HIS H . . 3.330 2.412 2.209 2.661 . 0 0 "[ . 1 . 2]" 2
419 1 24 GLN QB 1 27 HIS QB . . 3.980 2.414 1.979 2.835 . 0 0 "[ . 1 . 2]" 2
420 1 24 GLN QB 1 27 HIS HD2 . . 4.670 3.256 2.200 4.664 . 0 0 "[ . 1 . 2]" 2
421 1 24 GLN QG 1 27 HIS H . . 4.620 3.727 2.249 4.621 0.001 11 0 "[ . 1 . 2]" 2
422 1 25 LYS H 1 25 LYS QB . . 3.650 2.294 2.117 2.542 . 0 0 "[ . 1 . 2]" 2
423 1 25 LYS HA 1 25 LYS QG . . 3.450 2.726 2.134 3.382 . 0 0 "[ . 1 . 2]" 2
424 1 27 HIS H 1 27 HIS QB . . 3.070 2.273 2.125 2.497 . 0 0 "[ . 1 . 2]" 2
425 1 27 HIS QB 1 28 LEU H . . 3.240 2.579 2.403 2.901 . 0 0 "[ . 1 . 2]" 2
426 1 27 HIS QB 1 28 LEU HA . . 5.290 3.859 3.769 3.974 . 0 0 "[ . 1 . 2]" 2
427 1 27 HIS QB 1 29 ASN H . . 5.340 4.919 4.663 5.210 . 0 0 "[ . 1 . 2]" 2
428 1 28 LEU MD1 1 32 ARG QB . . 5.100 4.303 3.917 4.631 . 0 0 "[ . 1 . 2]" 2
429 1 28 LEU MD1 1 32 ARG QD . . 3.720 2.744 1.951 3.480 . 0 0 "[ . 1 . 2]" 2
430 1 28 LEU MD2 1 32 ARG QD . . 4.210 3.002 2.431 3.443 . 0 0 "[ . 1 . 2]" 2
431 1 29 ASN H 1 32 ARG QD . . 5.340 4.477 3.532 5.329 . 0 0 "[ . 1 . 2]" 2
432 1 29 ASN HA 1 32 ARG QB . . 3.820 3.141 2.694 3.505 . 0 0 "[ . 1 . 2]" 2
433 1 29 ASN HA 1 32 ARG QD . . 4.080 2.718 1.982 4.010 . 0 0 "[ . 1 . 2]" 2
434 1 30 ARG H 1 30 ARG QG . . 3.870 3.482 2.279 3.992 0.122 20 0 "[ . 1 . 2]" 2
435 1 30 ARG HA 1 30 ARG QG . . 3.570 2.592 2.159 3.335 . 0 0 "[ . 1 . 2]" 2
436 1 30 ARG HA 1 33 ARG QG . . 4.300 3.711 2.297 4.362 0.062 14 0 "[ . 1 . 2]" 2
437 1 30 ARG QG 1 31 HIS H . . 4.320 3.548 2.013 4.330 0.010 15 0 "[ . 1 . 2]" 2
438 1 31 HIS HD2 1 32 ARG QB . . 4.790 4.176 3.858 4.697 . 0 0 "[ . 1 . 2]" 2
439 1 31 HIS HD2 1 32 ARG QD . . 5.290 4.511 4.145 5.246 . 0 0 "[ . 1 . 2]" 2
440 1 31 HIS HE1 1 34 ILE QG . . 4.740 4.098 3.670 4.477 . 0 0 "[ . 1 . 2]" 2
441 1 32 ARG H 1 32 ARG QB . . 3.200 2.409 2.266 2.605 . 0 0 "[ . 1 . 2]" 2
442 1 32 ARG H 1 32 ARG QD . . 4.790 3.681 3.155 4.128 . 0 0 "[ . 1 . 2]" 2
443 1 32 ARG HA 1 35 HIS QB . . 5.340 3.838 3.008 4.420 . 0 0 "[ . 1 . 2]" 2
444 1 32 ARG QB 1 32 ARG QD . . 3.290 2.203 2.086 2.315 . 0 0 "[ . 1 . 2]" 2
445 1 32 ARG QB 1 33 ARG H . . 4.160 2.971 2.733 3.186 . 0 0 "[ . 1 . 2]" 2
446 1 33 ARG H 1 33 ARG QB . . 3.400 2.432 2.181 2.841 . 0 0 "[ . 1 . 2]" 2
447 1 33 ARG H 1 33 ARG QG . . 3.300 2.360 1.803 2.796 . 0 0 "[ . 1 . 2]" 2
448 1 33 ARG HA 1 33 ARG QG . . 3.600 3.189 2.702 3.337 . 0 0 "[ . 1 . 2]" 2
449 1 33 ARG QB 1 33 ARG QD . . 3.270 2.195 2.036 2.804 . 0 0 "[ . 1 . 2]" 2
450 1 33 ARG QG 1 34 ILE H . . 3.700 2.548 1.834 3.562 . 0 0 "[ . 1 . 2]" 2
451 1 33 ARG QG 1 34 ILE HA . . 5.340 3.718 2.887 5.461 0.121 15 0 "[ . 1 . 2]" 2
452 1 34 ILE H 1 34 ILE QG . . 3.300 2.420 2.159 2.688 . 0 0 "[ . 1 . 2]" 2
453 1 34 ILE HA 1 34 ILE QG . . 3.460 3.298 3.282 3.307 . 0 0 "[ . 1 . 2]" 2
454 1 34 ILE QG 1 35 HIS H . . 3.800 2.168 1.886 2.444 . 0 0 "[ . 1 . 2]" 2
455 1 35 HIS H 1 35 HIS QB . . 3.120 2.582 2.514 2.668 . 0 0 "[ . 1 . 2]" 2
456 1 35 HIS QB 1 35 HIS HD2 . . 3.390 2.628 2.625 2.638 . 0 0 "[ . 1 . 2]" 2
457 1 35 HIS QB 1 36 THR H . . 4.090 2.507 1.913 3.900 . 0 0 "[ . 1 . 2]" 2
458 1 35 HIS QB 1 36 THR MG . . 4.220 3.170 2.767 4.195 . 0 0 "[ . 1 . 2]" 2
459 1 38 GLU H 1 38 GLU QB . . 3.580 2.615 2.239 3.305 . 0 0 "[ . 1 . 2]" 2
460 1 38 GLU H 1 38 GLU QG . . 4.700 3.133 2.239 4.184 . 0 0 "[ . 1 . 2]" 2
461 1 38 GLU QB 1 39 LYS H . . 4.210 3.554 2.691 4.047 . 0 0 "[ . 1 . 2]" 2
462 1 39 LYS H 1 39 LYS QB . . 3.580 2.526 2.136 3.273 . 0 0 "[ . 1 . 2]" 2
463 1 39 LYS HA 1 40 PRO QD . . 3.000 1.995 1.887 2.269 . 0 0 "[ . 1 . 2]" 2
464 1 39 LYS QB 1 40 PRO QD . . 4.010 3.020 2.172 3.822 . 0 0 "[ . 1 . 2]" 2
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