NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
509382 |
2ytp   |
10177 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ytp
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 34
_Distance_constraint_stats_list.Viol_total 0.570
_Distance_constraint_stats_list.Viol_max 0.004
_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 0.0008
_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 0.004 16 0 "[ . 1 . 2]"
1 18 CYS 0.009 0.003 16 0 "[ . 1 . 2]"
1 31 HIS 0.009 0.002 10 0 "[ . 1 . 2]"
1 35 HIS 0.004 0.001 15 0 "[ . 1 . 2]"
2 1 ZN 0.016 0.004 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 2.386 2.355 2.394 0.004 16 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.264 3.247 3.303 0.003 16 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.343 2.196 2.393 0.003 16 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.449 3.339 3.510 0.000 12 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.084 2.041 2.100 0.000 16 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 2.022 1.920 2.095 . 0 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.771 3.615 3.945 . 0 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.685 3.554 3.722 0.002 10 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.710 3.641 3.721 0.001 15 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.333 3.319 3.396 0.001 16 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.593 3.389 3.718 . 0 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.470 3.272 3.600 0.000 5 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 676
_Distance_constraint_stats_list.Viol_count 293
_Distance_constraint_stats_list.Viol_total 67.249
_Distance_constraint_stats_list.Viol_max 0.108
_Distance_constraint_stats_list.Viol_rms 0.0034
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0115
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLU 0.108 0.108 11 0 "[ . 1 . 2]"
1 11 ARG 0.601 0.073 12 0 "[ . 1 . 2]"
1 12 HIS 0.693 0.105 14 0 "[ . 1 . 2]"
1 13 TYR 1.064 0.105 14 0 "[ . 1 . 2]"
1 14 GLU 0.040 0.009 20 0 "[ . 1 . 2]"
1 15 CYS 0.026 0.009 20 0 "[ . 1 . 2]"
1 16 SER 0.001 0.001 17 0 "[ . 1 . 2]"
1 17 GLU 0.003 0.001 15 0 "[ . 1 . 2]"
1 18 CYS 0.003 0.001 16 0 "[ . 1 . 2]"
1 19 GLY 0.007 0.003 20 0 "[ . 1 . 2]"
1 20 LYS 0.310 0.052 13 0 "[ . 1 . 2]"
1 21 ALA 0.033 0.018 16 0 "[ . 1 . 2]"
1 22 PHE 0.052 0.010 18 0 "[ . 1 . 2]"
1 23 ALA 0.097 0.019 16 0 "[ . 1 . 2]"
1 24 ARG 0.114 0.022 10 0 "[ . 1 . 2]"
1 25 LYS 0.043 0.009 18 0 "[ . 1 . 2]"
1 26 SER 0.153 0.057 18 0 "[ . 1 . 2]"
1 27 THR 0.120 0.022 10 0 "[ . 1 . 2]"
1 28 LEU 0.083 0.011 18 0 "[ . 1 . 2]"
1 29 ILE 0.393 0.057 18 0 "[ . 1 . 2]"
1 30 MET 0.161 0.035 6 0 "[ . 1 . 2]"
1 31 HIS 0.087 0.012 17 0 "[ . 1 . 2]"
1 32 GLN 0.257 0.028 16 0 "[ . 1 . 2]"
1 33 ARG 0.164 0.034 16 0 "[ . 1 . 2]"
1 34 ILE 0.312 0.056 17 0 "[ . 1 . 2]"
1 35 HIS 0.490 0.097 20 0 "[ . 1 . 2]"
1 36 THR 0.276 0.097 20 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 0.060 0.060 10 0 "[ . 1 . 2]"
1 40 PRO 0.060 0.060 10 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 13 TYR H 1 13 TYR QE . . 4.280 4.200 4.132 4.280 0.000 13 0 "[ . 1 . 2]" 2
2 1 12 HIS HA 1 13 TYR H . . 3.070 2.143 2.140 2.147 . 0 0 "[ . 1 . 2]" 2
3 1 13 TYR H 1 13 TYR HB3 . . 3.890 3.654 3.611 3.741 . 0 0 "[ . 1 . 2]" 2
4 1 13 TYR H 1 13 TYR HB2 . . 3.600 2.501 2.419 2.643 . 0 0 "[ . 1 . 2]" 2
5 1 13 TYR H 1 21 ALA MB . . 5.250 4.767 4.417 4.970 . 0 0 "[ . 1 . 2]" 2
6 1 10 GLU H 1 10 GLU HG2 . . 5.020 4.056 2.135 4.844 . 0 0 "[ . 1 . 2]" 2
7 1 31 HIS H 1 32 GLN H . . 3.630 2.676 2.536 2.817 . 0 0 "[ . 1 . 2]" 2
8 1 31 HIS H 1 31 HIS HD2 . . 4.490 4.454 4.357 4.494 0.004 4 0 "[ . 1 . 2]" 2
9 1 27 THR HA 1 31 HIS H . . 4.670 4.612 4.459 4.675 0.005 20 0 "[ . 1 . 2]" 2
10 1 31 HIS H 1 31 HIS HB2 . . 3.190 2.974 2.936 3.021 . 0 0 "[ . 1 . 2]" 2
11 1 31 HIS H 1 31 HIS HB3 . . 3.350 2.188 2.170 2.195 . 0 0 "[ . 1 . 2]" 2
12 1 30 MET QB 1 31 HIS H . . 3.470 2.638 2.489 2.783 . 0 0 "[ . 1 . 2]" 2
13 1 27 THR MG 1 31 HIS H . . 4.510 4.158 3.975 4.342 . 0 0 "[ . 1 . 2]" 2
14 1 31 HIS H 1 33 ARG H . . 4.610 3.990 3.871 4.064 . 0 0 "[ . 1 . 2]" 2
15 1 28 LEU MD1 1 31 HIS H . . 4.490 4.198 3.986 4.384 . 0 0 "[ . 1 . 2]" 2
16 1 15 CYS H 1 19 GLY H . . 4.670 3.421 3.312 3.523 . 0 0 "[ . 1 . 2]" 2
17 1 17 GLU H 1 19 GLY H . . 4.060 3.800 3.642 3.973 . 0 0 "[ . 1 . 2]" 2
18 1 19 GLY H 1 20 LYS H . . 3.430 1.882 1.827 1.932 . 0 0 "[ . 1 . 2]" 2
19 1 15 CYS HB3 1 19 GLY H . . 3.750 1.998 1.899 2.166 . 0 0 "[ . 1 . 2]" 2
20 1 15 CYS HB2 1 19 GLY H . . 4.250 3.756 3.658 3.913 . 0 0 "[ . 1 . 2]" 2
21 1 18 CYS HB3 1 19 GLY H . . 4.620 3.871 3.823 3.931 . 0 0 "[ . 1 . 2]" 2
22 1 14 GLU QB 1 19 GLY H . . 5.500 5.471 5.414 5.503 0.003 20 0 "[ . 1 . 2]" 2
23 1 17 GLU QB 1 19 GLY H . . 4.260 4.174 4.057 4.260 . 0 0 "[ . 1 . 2]" 2
24 1 22 PHE QD 1 24 ARG H . . 4.850 4.740 4.543 4.850 . 0 0 "[ . 1 . 2]" 2
25 1 24 ARG H 1 27 THR HB . . 4.020 3.029 2.865 3.222 . 0 0 "[ . 1 . 2]" 2
26 1 22 PHE HB3 1 24 ARG H . . 3.720 3.022 2.792 3.164 . 0 0 "[ . 1 . 2]" 2
27 1 24 ARG H 1 24 ARG HB2 . . 4.020 2.697 2.582 2.894 . 0 0 "[ . 1 . 2]" 2
28 1 24 ARG H 1 24 ARG HB3 . . 4.020 3.710 3.664 3.746 . 0 0 "[ . 1 . 2]" 2
29 1 24 ARG H 1 24 ARG QG . . 3.620 2.593 1.885 3.082 . 0 0 "[ . 1 . 2]" 2
30 1 23 ALA MB 1 24 ARG H . . 3.600 2.548 2.414 2.746 . 0 0 "[ . 1 . 2]" 2
31 1 15 CYS H 1 17 GLU H . . 5.500 4.990 4.925 5.105 . 0 0 "[ . 1 . 2]" 2
32 1 15 CYS H 1 20 LYS H . . 4.330 2.869 2.629 3.042 . 0 0 "[ . 1 . 2]" 2
33 1 14 GLU HA 1 15 CYS H . . 3.200 2.351 2.328 2.371 . 0 0 "[ . 1 . 2]" 2
34 1 14 GLU HG3 1 15 CYS H . . 4.620 2.691 2.560 2.859 . 0 0 "[ . 1 . 2]" 2
35 1 14 GLU HG2 1 15 CYS H . . 4.810 2.406 2.274 2.545 . 0 0 "[ . 1 . 2]" 2
36 1 19 GLY H 1 20 LYS HA . . 5.250 4.595 4.544 4.643 . 0 0 "[ . 1 . 2]" 2
37 1 12 HIS H 1 13 TYR H . . 4.620 4.363 4.280 4.423 . 0 0 "[ . 1 . 2]" 2
38 1 11 ARG HA 1 12 HIS H . . 3.560 2.574 2.235 3.562 0.002 11 0 "[ . 1 . 2]" 2
39 1 26 SER HA 1 29 ILE H . . 4.030 3.408 3.106 3.559 . 0 0 "[ . 1 . 2]" 2
40 1 28 LEU HB3 1 29 ILE H . . 3.640 2.556 2.414 2.835 . 0 0 "[ . 1 . 2]" 2
41 1 29 ILE H 1 29 ILE HB . . 3.290 2.397 2.317 2.453 . 0 0 "[ . 1 . 2]" 2
42 1 11 ARG QB 1 12 HIS H . . 4.600 3.828 2.328 4.052 . 0 0 "[ . 1 . 2]" 2
43 1 28 LEU HG 1 29 ILE H . . 3.620 3.211 3.025 3.507 . 0 0 "[ . 1 . 2]" 2
44 1 28 LEU HB2 1 29 ILE H . . 4.090 3.930 3.838 4.101 0.011 18 0 "[ . 1 . 2]" 2
45 1 29 ILE H 1 29 ILE HG12 . . 4.080 3.923 3.832 4.051 . 0 0 "[ . 1 . 2]" 2
46 1 29 ILE H 1 29 ILE MG . . 3.760 3.733 3.696 3.752 . 0 0 "[ . 1 . 2]" 2
47 1 32 GLN HE22 1 32 GLN HG2 . . 3.960 3.596 3.436 3.908 . 0 0 "[ . 1 . 2]" 2
48 1 32 GLN HB3 1 32 GLN HE21 . . 4.770 4.031 2.867 4.450 . 0 0 "[ . 1 . 2]" 2
49 1 28 LEU MD2 1 32 GLN HE21 . . 4.610 3.020 2.152 4.517 . 0 0 "[ . 1 . 2]" 2
50 1 28 LEU MD2 1 32 GLN HE22 . . 4.250 3.348 2.821 4.056 . 0 0 "[ . 1 . 2]" 2
51 1 28 LEU MD1 1 32 GLN HE22 . . 4.800 4.016 3.634 4.421 . 0 0 "[ . 1 . 2]" 2
52 1 15 CYS HA 1 32 GLN HE21 . . 4.600 3.618 2.911 4.453 . 0 0 "[ . 1 . 2]" 2
53 1 32 GLN HA 1 32 GLN HE21 . . 5.140 4.802 4.335 5.154 0.014 18 0 "[ . 1 . 2]" 2
54 1 33 ARG HA 1 36 THR H . . 4.680 3.521 2.943 4.479 . 0 0 "[ . 1 . 2]" 2
55 1 35 HIS H 1 36 THR H . . 3.860 2.712 2.028 3.061 . 0 0 "[ . 1 . 2]" 2
56 1 35 HIS HB3 1 36 THR H . . 4.690 3.330 2.846 4.466 . 0 0 "[ . 1 . 2]" 2
57 1 35 HIS HB2 1 36 THR H . . 4.470 2.370 1.984 4.159 . 0 0 "[ . 1 . 2]" 2
58 1 26 SER H 1 27 THR H . . 4.800 2.862 2.647 2.958 . 0 0 "[ . 1 . 2]" 2
59 1 27 THR H 1 29 ILE H . . 4.950 4.442 4.233 4.583 . 0 0 "[ . 1 . 2]" 2
60 1 24 ARG H 1 27 THR H . . 4.700 4.585 4.434 4.699 . 0 0 "[ . 1 . 2]" 2
61 1 27 THR H 1 27 THR HB . . 3.590 2.564 2.463 2.657 . 0 0 "[ . 1 . 2]" 2
62 1 26 SER QB 1 27 THR H . . 3.790 2.871 2.365 3.353 . 0 0 "[ . 1 . 2]" 2
63 1 24 ARG HD2 1 27 THR H . . 5.050 4.611 4.079 5.033 . 0 0 "[ . 1 . 2]" 2
64 1 27 THR H 1 30 MET ME . . 4.400 4.146 3.854 4.360 . 0 0 "[ . 1 . 2]" 2
65 1 24 ARG HB2 1 27 THR H . . 4.000 2.525 2.244 2.654 . 0 0 "[ . 1 . 2]" 2
66 1 24 ARG HB3 1 27 THR H . . 4.000 3.393 3.142 3.833 . 0 0 "[ . 1 . 2]" 2
67 1 24 ARG QG 1 27 THR H . . 4.790 4.560 4.265 4.730 . 0 0 "[ . 1 . 2]" 2
68 1 27 THR H 1 27 THR MG . . 3.990 3.773 3.757 3.789 . 0 0 "[ . 1 . 2]" 2
69 1 29 ILE H 1 30 MET H . . 3.600 2.921 2.750 2.976 . 0 0 "[ . 1 . 2]" 2
70 1 30 MET H 1 31 HIS H . . 3.540 2.778 2.672 2.876 . 0 0 "[ . 1 . 2]" 2
71 1 28 LEU H 1 30 MET H . . 4.690 4.476 4.352 4.593 . 0 0 "[ . 1 . 2]" 2
72 1 27 THR H 1 30 MET H . . 5.160 5.078 4.942 5.162 0.002 15 0 "[ . 1 . 2]" 2
73 1 27 THR HA 1 30 MET H . . 3.780 3.687 3.588 3.782 0.002 10 0 "[ . 1 . 2]" 2
74 1 28 LEU HA 1 30 MET H . . 5.140 4.626 4.497 4.765 . 0 0 "[ . 1 . 2]" 2
75 1 30 MET H 1 33 ARG QD . . 5.490 4.558 4.371 4.707 . 0 0 "[ . 1 . 2]" 2
76 1 30 MET H 1 30 MET ME . . 3.490 2.698 2.478 2.855 . 0 0 "[ . 1 . 2]" 2
77 1 29 ILE HB 1 30 MET H . . 3.550 2.480 2.392 2.599 . 0 0 "[ . 1 . 2]" 2
78 1 35 HIS H 1 36 THR HA . . 5.500 5.251 4.669 5.468 . 0 0 "[ . 1 . 2]" 2
79 1 35 HIS H 1 36 THR HB . . 5.500 5.365 4.924 5.597 0.097 20 0 "[ . 1 . 2]" 2
80 1 35 HIS H 1 35 HIS HB3 . . 3.660 3.612 3.585 3.726 0.066 17 0 "[ . 1 . 2]" 2
81 1 35 HIS H 1 35 HIS HB2 . . 3.450 2.463 2.390 2.691 . 0 0 "[ . 1 . 2]" 2
82 1 34 ILE HG13 1 35 HIS H . . 4.460 2.500 2.292 2.873 . 0 0 "[ . 1 . 2]" 2
83 1 32 GLN H 1 33 ARG H . . 3.650 2.855 2.733 2.936 . 0 0 "[ . 1 . 2]" 2
84 1 31 HIS HB3 1 33 ARG H . . 5.480 4.849 4.781 4.980 . 0 0 "[ . 1 . 2]" 2
85 1 32 GLN HB2 1 33 ARG H . . 4.200 2.996 2.857 3.123 . 0 0 "[ . 1 . 2]" 2
86 1 33 ARG H 1 33 ARG HG3 . . 3.090 2.155 1.888 2.387 . 0 0 "[ . 1 . 2]" 2
87 1 15 CYS H 1 22 PHE H . . 5.500 5.228 5.006 5.465 . 0 0 "[ . 1 . 2]" 2
88 1 12 HIS HD2 1 22 PHE H . . 4.490 3.624 1.898 4.490 . 0 0 "[ . 1 . 2]" 2
89 1 21 ALA HA 1 22 PHE H . . 3.090 2.180 2.141 2.217 . 0 0 "[ . 1 . 2]" 2
90 1 12 HIS HA 1 22 PHE H . . 4.720 4.161 3.900 4.440 . 0 0 "[ . 1 . 2]" 2
91 1 13 TYR HA 1 22 PHE H . . 5.190 4.586 4.452 4.731 . 0 0 "[ . 1 . 2]" 2
92 1 22 PHE H 1 22 PHE HB3 . . 3.970 3.786 3.735 3.837 . 0 0 "[ . 1 . 2]" 2
93 1 13 TYR HB2 1 22 PHE H . . 4.320 3.954 3.739 4.165 . 0 0 "[ . 1 . 2]" 2
94 1 22 PHE H 1 22 PHE HB2 . . 3.780 2.660 2.568 2.750 . 0 0 "[ . 1 . 2]" 2
95 1 14 GLU QB 1 22 PHE H . . 5.070 4.765 4.547 4.987 . 0 0 "[ . 1 . 2]" 2
96 1 22 PHE H 1 28 LEU HB2 . . 4.650 4.454 4.204 4.652 0.002 20 0 "[ . 1 . 2]" 2
97 1 28 LEU H 1 29 ILE H . . 3.610 2.822 2.566 2.940 . 0 0 "[ . 1 . 2]" 2
98 1 24 ARG H 1 28 LEU H . . 5.240 4.826 4.573 5.011 . 0 0 "[ . 1 . 2]" 2
99 1 13 TYR QD 1 14 GLU H . . 4.840 4.599 4.494 4.841 0.001 8 0 "[ . 1 . 2]" 2
100 1 27 THR H 1 28 LEU H . . 3.540 2.955 2.830 3.054 . 0 0 "[ . 1 . 2]" 2
101 1 13 TYR HB3 1 14 GLU H . . 4.070 3.420 3.135 3.789 . 0 0 "[ . 1 . 2]" 2
102 1 22 PHE HB2 1 28 LEU H . . 4.410 3.663 3.380 3.989 . 0 0 "[ . 1 . 2]" 2
103 1 28 LEU H 1 28 LEU HB3 . . 3.380 2.326 2.232 2.401 . 0 0 "[ . 1 . 2]" 2
104 1 14 GLU H 1 14 GLU HG3 . . 4.470 4.368 4.280 4.420 . 0 0 "[ . 1 . 2]" 2
105 1 28 LEU H 1 29 ILE HB . . 5.110 4.803 4.584 4.930 . 0 0 "[ . 1 . 2]" 2
106 1 28 LEU H 1 28 LEU HG . . 4.440 4.349 4.239 4.422 . 0 0 "[ . 1 . 2]" 2
107 1 27 THR MG 1 28 LEU H . . 3.850 3.244 3.046 3.431 . 0 0 "[ . 1 . 2]" 2
108 1 28 LEU H 1 28 LEU MD2 . . 4.720 4.176 4.133 4.239 . 0 0 "[ . 1 . 2]" 2
109 1 14 GLU H 1 15 CYS H . . 4.720 4.571 4.540 4.606 . 0 0 "[ . 1 . 2]" 2
110 1 13 TYR HA 1 14 GLU H . . 2.990 2.150 2.139 2.178 . 0 0 "[ . 1 . 2]" 2
111 1 13 TYR HB2 1 14 GLU H . . 4.380 4.253 4.012 4.386 0.006 4 0 "[ . 1 . 2]" 2
112 1 14 GLU H 1 14 GLU QB . . 3.290 2.320 2.236 2.391 . 0 0 "[ . 1 . 2]" 2
113 1 39 LYS H 1 39 LYS QG . . 4.510 2.719 1.858 4.240 . 0 0 "[ . 1 . 2]" 2
114 1 14 GLU H 1 28 LEU MD2 . . 4.060 3.830 3.455 4.041 . 0 0 "[ . 1 . 2]" 2
115 1 38 GLU HA 1 39 LYS H . . 3.270 2.303 2.139 2.782 . 0 0 "[ . 1 . 2]" 2
116 1 21 ALA H 1 22 PHE H . . 4.620 4.521 4.426 4.564 . 0 0 "[ . 1 . 2]" 2
117 1 12 HIS HD2 1 21 ALA H . . 5.500 5.313 4.943 5.500 . 0 0 "[ . 1 . 2]" 2
118 1 21 ALA H 1 22 PHE QE . . 5.500 5.024 4.788 5.209 . 0 0 "[ . 1 . 2]" 2
119 1 33 ARG H 1 34 ILE H . . 3.550 2.809 2.635 2.927 . 0 0 "[ . 1 . 2]" 2
120 1 34 ILE H 1 35 HIS H . . 3.720 2.776 2.470 2.895 . 0 0 "[ . 1 . 2]" 2
121 1 31 HIS HA 1 34 ILE H . . 4.440 3.684 3.579 3.949 . 0 0 "[ . 1 . 2]" 2
122 1 33 ARG QD 1 34 ILE H . . 5.500 4.731 4.416 5.534 0.034 16 0 "[ . 1 . 2]" 2
123 1 34 ILE H 1 35 HIS HB2 . . 5.500 5.013 4.666 5.159 . 0 0 "[ . 1 . 2]" 2
124 1 34 ILE H 1 34 ILE HB . . 3.830 3.594 3.567 3.622 . 0 0 "[ . 1 . 2]" 2
125 1 34 ILE H 1 34 ILE HG12 . . 4.080 2.504 2.130 2.722 . 0 0 "[ . 1 . 2]" 2
126 1 34 ILE H 1 34 ILE HG13 . . 4.080 3.654 3.416 3.883 . 0 0 "[ . 1 . 2]" 2
127 1 17 GLU H 1 18 CYS H . . 3.300 2.534 2.402 2.638 . 0 0 "[ . 1 . 2]" 2
128 1 17 GLU H 1 35 HIS HD2 . . 5.330 4.916 4.759 5.056 . 0 0 "[ . 1 . 2]" 2
129 1 17 GLU H 1 18 CYS HA . . 5.180 5.080 4.984 5.179 . 0 0 "[ . 1 . 2]" 2
130 1 15 CYS HA 1 17 GLU H . . 4.550 3.397 3.364 3.442 . 0 0 "[ . 1 . 2]" 2
131 1 15 CYS HB3 1 17 GLU H . . 4.480 3.599 3.427 3.833 . 0 0 "[ . 1 . 2]" 2
132 1 17 GLU H 1 17 GLU HG3 . . 4.720 4.591 4.532 4.632 . 0 0 "[ . 1 . 2]" 2
133 1 17 GLU H 1 17 GLU QB . . 3.160 2.254 2.192 2.297 . 0 0 "[ . 1 . 2]" 2
134 1 15 CYS HB2 1 17 GLU H . . 4.490 4.264 4.214 4.342 . 0 0 "[ . 1 . 2]" 2
135 1 20 LYS H 1 22 PHE QE . . 4.750 4.137 3.912 4.420 . 0 0 "[ . 1 . 2]" 2
136 1 20 LYS H 1 20 LYS HB2 . . 3.560 2.345 2.172 2.593 . 0 0 "[ . 1 . 2]" 2
137 1 30 MET H 1 32 GLN H . . 4.830 4.460 4.243 4.667 . 0 0 "[ . 1 . 2]" 2
138 1 31 HIS HD2 1 32 GLN H . . 4.170 2.670 2.466 2.925 . 0 0 "[ . 1 . 2]" 2
139 1 28 LEU HA 1 32 GLN H . . 4.480 4.146 4.057 4.287 . 0 0 "[ . 1 . 2]" 2
140 1 31 HIS HB3 1 32 GLN H . . 3.610 2.650 2.513 2.839 . 0 0 "[ . 1 . 2]" 2
141 1 32 GLN H 1 32 GLN HB2 . . 3.530 2.529 2.440 2.621 . 0 0 "[ . 1 . 2]" 2
142 1 32 GLN H 1 33 ARG HG3 . . 4.810 4.413 3.845 4.741 . 0 0 "[ . 1 . 2]" 2
143 1 28 LEU MD1 1 32 GLN H . . 4.290 3.257 2.853 3.456 . 0 0 "[ . 1 . 2]" 2
144 1 32 GLN H 1 33 ARG HB2 . . 5.310 5.093 4.977 5.295 . 0 0 "[ . 1 . 2]" 2
145 1 28 LEU HG 1 32 GLN H . . 4.880 4.226 4.073 4.337 . 0 0 "[ . 1 . 2]" 2
146 1 11 ARG H 1 11 ARG HG2 . . 5.230 3.523 1.893 4.829 . 0 0 "[ . 1 . 2]" 2
147 1 11 ARG H 1 11 ARG HG3 . . 5.230 3.748 2.697 4.559 . 0 0 "[ . 1 . 2]" 2
148 1 18 CYS H 1 19 GLY H . . 3.100 2.136 2.053 2.227 . 0 0 "[ . 1 . 2]" 2
149 1 18 CYS H 1 19 GLY HA2 . . 4.490 4.260 4.161 4.382 . 0 0 "[ . 1 . 2]" 2
150 1 15 CYS HB3 1 18 CYS H . . 3.680 2.792 2.666 2.920 . 0 0 "[ . 1 . 2]" 2
151 1 18 CYS H 1 18 CYS HB3 . . 3.690 3.053 2.928 3.127 . 0 0 "[ . 1 . 2]" 2
152 1 17 GLU HG2 1 18 CYS H . . 4.800 4.712 4.599 4.801 0.001 12 0 "[ . 1 . 2]" 2
153 1 17 GLU QB 1 18 CYS H . . 3.400 2.267 2.101 2.455 . 0 0 "[ . 1 . 2]" 2
154 1 15 CYS HB3 1 19 GLY HA3 . . 5.100 4.603 4.487 4.767 . 0 0 "[ . 1 . 2]" 2
155 1 18 CYS HB2 1 19 GLY HA3 . . 5.500 4.616 4.524 4.689 . 0 0 "[ . 1 . 2]" 2
156 1 15 CYS HB3 1 19 GLY HA2 . . 4.590 3.631 3.517 3.793 . 0 0 "[ . 1 . 2]" 2
157 1 22 PHE HB3 1 23 ALA MB . . 4.820 4.202 4.010 4.409 . 0 0 "[ . 1 . 2]" 2
158 1 14 GLU HG2 1 19 GLY HA3 . . 4.630 3.394 3.267 3.587 . 0 0 "[ . 1 . 2]" 2
159 1 23 ALA MB 1 24 ARG HB2 . . 4.880 4.341 4.209 4.525 . 0 0 "[ . 1 . 2]" 2
160 1 14 GLU QB 1 19 GLY HA3 . . 5.440 5.160 5.053 5.301 . 0 0 "[ . 1 . 2]" 2
161 1 22 PHE QD 1 23 ALA MB . . 5.340 5.077 4.893 5.336 . 0 0 "[ . 1 . 2]" 2
162 1 13 TYR QD 1 23 ALA MB . . 5.500 5.469 5.299 5.516 0.016 16 0 "[ . 1 . 2]" 2
163 1 23 ALA MB 1 24 ARG HD2 . . 4.900 3.303 2.455 4.091 . 0 0 "[ . 1 . 2]" 2
164 1 14 GLU HG2 1 19 GLY HA2 . . 4.280 2.087 1.998 2.263 . 0 0 "[ . 1 . 2]" 2
165 1 21 ALA HA 1 22 PHE HB2 . . 4.770 4.548 4.469 4.659 . 0 0 "[ . 1 . 2]" 2
166 1 29 ILE MG 1 32 GLN H . . 5.060 4.654 4.412 4.841 . 0 0 "[ . 1 . 2]" 2
167 1 29 ILE MG 1 31 HIS H . . 4.940 4.602 4.444 4.754 . 0 0 "[ . 1 . 2]" 2
168 1 22 PHE HB2 1 24 ARG H . . 4.310 3.981 3.700 4.244 . 0 0 "[ . 1 . 2]" 2
169 1 29 ILE MG 1 30 MET H . . 3.710 2.862 2.748 2.982 . 0 0 "[ . 1 . 2]" 2
170 1 29 ILE MG 1 33 ARG H . . 4.880 4.568 4.335 4.767 . 0 0 "[ . 1 . 2]" 2
171 1 33 ARG H 1 33 ARG QD . . 4.010 3.593 3.452 3.947 . 0 0 "[ . 1 . 2]" 2
172 1 30 MET HA 1 33 ARG QD . . 3.430 2.100 1.976 2.301 . 0 0 "[ . 1 . 2]" 2
173 1 29 ILE MG 1 30 MET HA . . 3.820 3.038 2.910 3.100 . 0 0 "[ . 1 . 2]" 2
174 1 26 SER HA 1 29 ILE MG . . 4.330 4.222 3.984 4.330 0.000 5 0 "[ . 1 . 2]" 2
175 1 24 ARG HD2 1 27 THR HA . . 5.500 5.403 5.092 5.522 0.022 10 0 "[ . 1 . 2]" 2
176 1 24 ARG HD3 1 27 THR HA . . 5.500 5.204 4.252 5.500 0.000 9 0 "[ . 1 . 2]" 2
177 1 29 ILE HA 1 29 ILE MG . . 3.100 2.500 2.455 2.586 . 0 0 "[ . 1 . 2]" 2
178 1 29 ILE MG 1 33 ARG QD . . 4.370 3.756 3.214 4.161 . 0 0 "[ . 1 . 2]" 2
179 1 29 ILE MG 1 32 GLN HG3 . . 5.060 4.809 4.536 5.003 . 0 0 "[ . 1 . 2]" 2
180 1 13 TYR HB2 1 22 PHE HB2 . . 4.210 3.282 3.095 3.543 . 0 0 "[ . 1 . 2]" 2
181 1 29 ILE MG 1 30 MET ME . . 3.870 2.143 1.958 2.360 . 0 0 "[ . 1 . 2]" 2
182 1 29 ILE MG 1 33 ARG HG2 . . 4.710 4.422 3.391 4.714 0.004 20 0 "[ . 1 . 2]" 2
183 1 29 ILE HG13 1 29 ILE MG . . 3.190 2.637 2.525 2.729 . 0 0 "[ . 1 . 2]" 2
184 1 22 PHE HB3 1 27 THR MG . . 3.870 2.572 2.265 2.820 . 0 0 "[ . 1 . 2]" 2
185 1 24 ARG HD2 1 27 THR MG . . 5.040 3.746 3.342 4.361 . 0 0 "[ . 1 . 2]" 2
186 1 22 PHE HB2 1 28 LEU HB2 . . 3.970 2.661 2.359 2.800 . 0 0 "[ . 1 . 2]" 2
187 1 24 ARG HD3 1 27 THR MG . . 5.040 4.293 3.488 4.980 . 0 0 "[ . 1 . 2]" 2
188 1 29 ILE HG12 1 29 ILE MG . . 3.100 2.108 2.048 2.194 . 0 0 "[ . 1 . 2]" 2
189 1 22 PHE HB2 1 28 LEU MD2 . . 4.640 4.102 3.835 4.275 . 0 0 "[ . 1 . 2]" 2
190 1 22 PHE HB3 1 28 LEU MD1 . . 5.180 4.925 4.772 5.067 . 0 0 "[ . 1 . 2]" 2
191 1 24 ARG HD3 1 27 THR H . . 5.050 4.259 3.249 4.835 . 0 0 "[ . 1 . 2]" 2
192 1 30 MET HA 1 30 MET ME . . 3.880 3.750 3.641 3.869 . 0 0 "[ . 1 . 2]" 2
193 1 27 THR HA 1 30 MET ME . . 3.670 3.658 3.601 3.681 0.011 14 0 "[ . 1 . 2]" 2
194 1 30 MET ME 1 33 ARG QD . . 4.870 4.617 4.233 4.861 . 0 0 "[ . 1 . 2]" 2
195 1 30 MET ME 1 30 MET HG3 . . 3.930 2.889 2.823 2.966 . 0 0 "[ . 1 . 2]" 2
196 1 23 ALA MB 1 24 ARG HD3 . . 4.900 4.391 3.622 4.904 0.004 19 0 "[ . 1 . 2]" 2
197 1 29 ILE MD 1 30 MET ME . . 4.510 3.441 3.306 3.650 . 0 0 "[ . 1 . 2]" 2
198 1 11 ARG HA 1 11 ARG QD . . 4.120 3.369 1.990 4.193 0.073 12 0 "[ . 1 . 2]" 2
199 1 11 ARG QB 1 11 ARG QD . . 3.310 2.167 2.004 2.423 . 0 0 "[ . 1 . 2]" 2
200 1 34 ILE MG 1 35 HIS HD2 . . 5.310 5.210 5.001 5.310 0.000 6 0 "[ . 1 . 2]" 2
201 1 34 ILE H 1 34 ILE MG . . 3.210 1.966 1.852 2.240 . 0 0 "[ . 1 . 2]" 2
202 1 33 ARG H 1 34 ILE MG . . 4.260 3.945 3.570 4.076 . 0 0 "[ . 1 . 2]" 2
203 1 34 ILE MG 1 35 HIS H . . 4.530 3.750 3.626 3.957 . 0 0 "[ . 1 . 2]" 2
204 1 31 HIS HA 1 34 ILE MG . . 3.870 2.796 2.560 3.144 . 0 0 "[ . 1 . 2]" 2
205 1 34 ILE HA 1 34 ILE MG . . 3.080 2.423 2.311 2.558 . 0 0 "[ . 1 . 2]" 2
206 1 32 GLN HA 1 34 ILE MG . . 4.620 4.565 4.398 4.644 0.024 15 0 "[ . 1 . 2]" 2
207 1 31 HIS HB2 1 34 ILE MG . . 4.360 4.146 3.913 4.372 0.012 17 0 "[ . 1 . 2]" 2
208 1 31 HIS HB3 1 34 ILE MG . . 5.220 4.866 4.624 5.070 . 0 0 "[ . 1 . 2]" 2
209 1 34 ILE MG 1 36 THR MG . . 5.430 5.343 5.124 5.474 0.044 17 0 "[ . 1 . 2]" 2
210 1 34 ILE MD 1 34 ILE MG . . 2.850 2.058 1.916 2.192 . 0 0 "[ . 1 . 2]" 2
211 1 20 LYS HE2 1 22 PHE QE . . 5.500 4.263 2.726 5.500 . 0 0 "[ . 1 . 2]" 2
212 1 20 LYS HE2 1 22 PHE HZ . . 5.210 4.357 3.161 5.047 . 0 0 "[ . 1 . 2]" 2
213 1 20 LYS HA 1 20 LYS HE2 . . 5.500 4.895 3.836 5.552 0.052 13 0 "[ . 1 . 2]" 2
214 1 20 LYS HE3 1 22 PHE QE . . 5.500 4.650 3.468 5.504 0.004 9 0 "[ . 1 . 2]" 2
215 1 20 LYS HE3 1 22 PHE HZ . . 5.210 4.624 3.211 5.084 . 0 0 "[ . 1 . 2]" 2
216 1 20 LYS HA 1 20 LYS HE3 . . 5.500 4.952 3.572 5.506 0.006 2 0 "[ . 1 . 2]" 2
217 1 39 LYS QE 1 39 LYS QG . . 3.450 2.301 2.069 2.590 . 0 0 "[ . 1 . 2]" 2
218 1 25 LYS HE2 1 29 ILE MD . . 4.010 2.763 1.889 3.968 . 0 0 "[ . 1 . 2]" 2
219 1 27 THR HB 1 29 ILE H . . 5.280 5.109 4.978 5.258 . 0 0 "[ . 1 . 2]" 2
220 1 27 THR HB 1 28 LEU H . . 3.630 2.514 2.356 2.718 . 0 0 "[ . 1 . 2]" 2
221 1 22 PHE HB3 1 27 THR HB . . 3.760 2.875 2.514 3.121 . 0 0 "[ . 1 . 2]" 2
222 1 22 PHE HB2 1 27 THR HB . . 4.210 3.834 3.560 4.055 . 0 0 "[ . 1 . 2]" 2
223 1 27 THR HB 1 28 LEU HB3 . . 4.870 4.717 4.612 4.788 . 0 0 "[ . 1 . 2]" 2
224 1 24 ARG HB2 1 27 THR HB . . 4.600 2.648 2.483 2.904 . 0 0 "[ . 1 . 2]" 2
225 1 24 ARG QG 1 27 THR HB . . 4.590 4.346 3.355 4.594 0.004 7 0 "[ . 1 . 2]" 2
226 1 31 HIS HE1 1 34 ILE MD . . 3.260 2.141 1.947 2.380 . 0 0 "[ . 1 . 2]" 2
227 1 34 ILE H 1 34 ILE MD . . 3.870 3.773 3.525 3.860 . 0 0 "[ . 1 . 2]" 2
228 1 34 ILE MD 1 35 HIS H . . 4.270 3.847 3.708 4.136 . 0 0 "[ . 1 . 2]" 2
229 1 31 HIS HB2 1 34 ILE MD . . 4.790 4.476 4.288 4.642 . 0 0 "[ . 1 . 2]" 2
230 1 34 ILE HB 1 34 ILE MD . . 3.140 2.397 2.313 2.493 . 0 0 "[ . 1 . 2]" 2
231 1 13 TYR HB2 1 28 LEU HB3 . . 4.680 3.706 3.456 3.947 . 0 0 "[ . 1 . 2]" 2
232 1 12 HIS H 1 12 HIS HD2 . . 5.500 4.895 4.651 5.286 . 0 0 "[ . 1 . 2]" 2
233 1 22 PHE QD 1 28 LEU HB3 . . 4.460 4.214 3.810 4.444 . 0 0 "[ . 1 . 2]" 2
234 1 28 LEU H 1 28 LEU HB2 . . 3.830 2.703 2.616 2.825 . 0 0 "[ . 1 . 2]" 2
235 1 25 LYS HA 1 28 LEU HB2 . . 4.280 4.101 3.872 4.289 0.009 18 0 "[ . 1 . 2]" 2
236 1 12 HIS HA 1 12 HIS HD2 . . 4.900 4.129 2.936 4.623 . 0 0 "[ . 1 . 2]" 2
237 1 12 HIS HD2 1 13 TYR HA . . 5.390 4.477 3.490 5.052 . 0 0 "[ . 1 . 2]" 2
238 1 12 HIS HD2 1 14 GLU HG3 . . 4.570 4.426 4.140 4.578 0.008 16 0 "[ . 1 . 2]" 2
239 1 12 HIS HD2 1 14 GLU QB . . 4.420 3.508 2.819 4.263 . 0 0 "[ . 1 . 2]" 2
240 1 12 HIS HD2 1 21 ALA MB . . 4.260 2.122 1.968 2.560 . 0 0 "[ . 1 . 2]" 2
241 1 13 TYR HB3 1 28 LEU HB3 . . 4.550 4.144 3.846 4.358 . 0 0 "[ . 1 . 2]" 2
242 1 13 TYR HB3 1 28 LEU HG . . 5.160 5.061 4.845 5.161 0.001 9 0 "[ . 1 . 2]" 2
243 1 13 TYR HB2 1 28 LEU HG . . 5.500 5.296 4.956 5.502 0.002 7 0 "[ . 1 . 2]" 2
244 1 13 TYR HB3 1 28 LEU HB2 . . 4.260 3.967 3.740 4.196 . 0 0 "[ . 1 . 2]" 2
245 1 13 TYR HB2 1 28 LEU HB2 . . 4.310 3.232 2.999 3.374 . 0 0 "[ . 1 . 2]" 2
246 1 13 TYR HB3 1 28 LEU MD2 . . 3.350 2.284 2.023 2.417 . 0 0 "[ . 1 . 2]" 2
247 1 13 TYR HB2 1 28 LEU MD2 . . 3.580 2.795 2.404 3.091 . 0 0 "[ . 1 . 2]" 2
248 1 11 ARG H 1 13 TYR QE . . 5.500 5.253 4.525 5.520 0.020 16 0 "[ . 1 . 2]" 2
249 1 29 ILE H 1 29 ILE MD . . 3.650 1.900 1.833 2.063 . 0 0 "[ . 1 . 2]" 2
250 1 29 ILE MD 1 30 MET H . . 4.340 3.888 3.763 4.079 . 0 0 "[ . 1 . 2]" 2
251 1 27 THR H 1 29 ILE MD . . 4.820 4.343 4.129 4.623 . 0 0 "[ . 1 . 2]" 2
252 1 26 SER HA 1 29 ILE MD . . 3.460 1.963 1.813 2.080 . 0 0 "[ . 1 . 2]" 2
253 1 29 ILE HA 1 29 ILE MD . . 3.460 3.010 2.717 3.228 . 0 0 "[ . 1 . 2]" 2
254 1 11 ARG QD 1 13 TYR QE . . 4.870 3.790 2.857 4.873 0.003 14 0 "[ . 1 . 2]" 2
255 1 13 TYR QE 1 25 LYS HA . . 5.220 4.160 3.840 4.400 . 0 0 "[ . 1 . 2]" 2
256 1 25 LYS HE3 1 29 ILE MD . . 4.010 3.177 1.915 3.970 . 0 0 "[ . 1 . 2]" 2
257 1 28 LEU HB3 1 29 ILE MD . . 4.250 2.813 2.588 3.123 . 0 0 "[ . 1 . 2]" 2
258 1 29 ILE HB 1 29 ILE MD . . 3.210 2.205 2.120 2.342 . 0 0 "[ . 1 . 2]" 2
259 1 13 TYR QE 1 25 LYS HB2 . . 3.660 3.221 2.838 3.477 . 0 0 "[ . 1 . 2]" 2
260 1 25 LYS HG2 1 29 ILE MD . . 3.900 3.466 2.606 3.820 . 0 0 "[ . 1 . 2]" 2
261 1 29 ILE HA 1 32 GLN H . . 4.040 3.486 3.274 3.682 . 0 0 "[ . 1 . 2]" 2
262 1 29 ILE HA 1 31 HIS H . . 4.920 4.245 4.012 4.465 . 0 0 "[ . 1 . 2]" 2
263 1 29 ILE HA 1 33 ARG H . . 5.150 4.850 4.645 5.081 . 0 0 "[ . 1 . 2]" 2
264 1 28 LEU H 1 29 ILE HA . . 5.500 5.385 5.178 5.479 . 0 0 "[ . 1 . 2]" 2
265 1 29 ILE HA 1 31 HIS HD2 . . 5.500 5.467 5.367 5.504 0.004 6 0 "[ . 1 . 2]" 2
266 1 29 ILE HA 1 32 GLN HE22 . . 5.500 4.422 3.790 5.076 . 0 0 "[ . 1 . 2]" 2
267 1 29 ILE HA 1 30 MET HA . . 5.100 4.831 4.801 4.858 . 0 0 "[ . 1 . 2]" 2
268 1 29 ILE HA 1 32 GLN HG3 . . 4.010 2.963 2.619 3.219 . 0 0 "[ . 1 . 2]" 2
269 1 29 ILE HA 1 32 GLN HB2 . . 3.750 2.839 2.685 2.962 . 0 0 "[ . 1 . 2]" 2
270 1 29 ILE HA 1 32 GLN HB3 . . 4.560 4.347 4.107 4.458 . 0 0 "[ . 1 . 2]" 2
271 1 28 LEU HB3 1 29 ILE HA . . 4.850 4.449 4.356 4.537 . 0 0 "[ . 1 . 2]" 2
272 1 29 ILE HA 1 30 MET ME . . 5.250 4.616 4.356 4.802 . 0 0 "[ . 1 . 2]" 2
273 1 29 ILE HA 1 29 ILE HG13 . . 3.360 2.217 2.128 2.308 . 0 0 "[ . 1 . 2]" 2
274 1 29 ILE HA 1 29 ILE HG12 . . 3.540 3.509 3.429 3.586 0.046 16 0 "[ . 1 . 2]" 2
275 1 28 LEU MD1 1 29 ILE HA . . 4.280 4.143 3.932 4.256 . 0 0 "[ . 1 . 2]" 2
276 1 34 ILE HB 1 35 HIS H . . 4.020 3.963 3.848 4.076 0.056 17 0 "[ . 1 . 2]" 2
277 1 29 ILE HB 1 30 MET HA . . 4.670 4.439 4.371 4.556 . 0 0 "[ . 1 . 2]" 2
278 1 29 ILE HB 1 30 MET ME . . 4.270 2.249 2.025 2.450 . 0 0 "[ . 1 . 2]" 2
279 1 14 GLU HG2 1 15 CYS HA . . 4.840 4.765 4.686 4.838 . 0 0 "[ . 1 . 2]" 2
280 1 14 GLU H 1 14 GLU HG2 . . 5.250 4.666 4.618 4.685 . 0 0 "[ . 1 . 2]" 2
281 1 16 SER HB2 1 17 GLU H . . 4.630 3.962 3.209 4.370 . 0 0 "[ . 1 . 2]" 2
282 1 16 SER HB3 1 17 GLU H . . 4.630 3.710 3.185 4.326 . 0 0 "[ . 1 . 2]" 2
283 1 14 GLU HA 1 14 GLU HG3 . . 4.120 2.214 2.178 2.276 . 0 0 "[ . 1 . 2]" 2
284 1 34 ILE HA 1 34 ILE HB . . 2.960 2.367 2.333 2.412 . 0 0 "[ . 1 . 2]" 2
285 1 34 ILE HA 1 34 ILE MD . . 4.200 4.165 4.153 4.182 . 0 0 "[ . 1 . 2]" 2
286 1 10 GLU H 1 10 GLU HG3 . . 5.020 3.998 2.326 4.752 . 0 0 "[ . 1 . 2]" 2
287 1 10 GLU HA 1 10 GLU HG3 . . 4.060 2.958 2.242 4.168 0.108 11 0 "[ . 1 . 2]" 2
288 1 36 THR HA 1 36 THR MG . . 3.360 3.127 2.464 3.206 . 0 0 "[ . 1 . 2]" 2
289 1 17 GLU H 1 17 GLU HG2 . . 4.680 4.613 4.544 4.657 . 0 0 "[ . 1 . 2]" 2
290 1 32 GLN H 1 32 GLN HG3 . . 3.720 2.217 2.015 2.457 . 0 0 "[ . 1 . 2]" 2
291 1 32 GLN H 1 32 GLN HG2 . . 3.730 3.307 3.181 3.407 . 0 0 "[ . 1 . 2]" 2
292 1 17 GLU HG3 1 18 CYS H . . 4.660 4.084 3.897 4.323 . 0 0 "[ . 1 . 2]" 2
293 1 32 GLN HG3 1 33 ARG H . . 4.830 4.538 4.394 4.702 . 0 0 "[ . 1 . 2]" 2
294 1 32 GLN HG2 1 33 ARG H . . 5.140 5.103 4.997 5.145 0.005 16 0 "[ . 1 . 2]" 2
295 1 32 GLN HG3 1 35 HIS HD2 . . 4.680 4.559 4.399 4.685 0.005 17 0 "[ . 1 . 2]" 2
296 1 17 GLU HG2 1 35 HIS HD2 . . 4.760 2.967 2.708 3.207 . 0 0 "[ . 1 . 2]" 2
297 1 17 GLU HG3 1 18 CYS HA . . 5.100 4.602 4.488 4.743 . 0 0 "[ . 1 . 2]" 2
298 1 17 GLU HA 1 17 GLU HG3 . . 3.790 2.913 2.628 3.148 . 0 0 "[ . 1 . 2]" 2
299 1 32 GLN HA 1 32 GLN HG3 . . 3.700 3.059 2.956 3.195 . 0 0 "[ . 1 . 2]" 2
300 1 17 GLU HG3 1 35 HIS HB3 . . 4.390 3.456 2.973 3.736 . 0 0 "[ . 1 . 2]" 2
301 1 17 GLU HG2 1 35 HIS HB3 . . 4.630 2.417 2.046 2.655 . 0 0 "[ . 1 . 2]" 2
302 1 28 LEU HA 1 32 GLN HG3 . . 4.500 4.312 4.163 4.455 . 0 0 "[ . 1 . 2]" 2
303 1 17 GLU HG2 1 35 HIS HB2 . . 4.710 2.887 2.436 3.200 . 0 0 "[ . 1 . 2]" 2
304 1 32 GLN HG2 1 35 HIS HB2 . . 5.110 5.048 4.933 5.112 0.002 15 0 "[ . 1 . 2]" 2
305 1 17 GLU HG3 1 35 HIS HB2 . . 4.600 4.368 3.925 4.599 . 0 0 "[ . 1 . 2]" 2
306 1 17 GLU HG3 1 18 CYS HB3 . . 5.070 4.301 3.985 4.553 . 0 0 "[ . 1 . 2]" 2
307 1 17 GLU HG2 1 18 CYS HB3 . . 5.500 5.322 5.092 5.468 . 0 0 "[ . 1 . 2]" 2
308 1 17 GLU HG2 1 32 GLN HG2 . . 5.500 5.156 4.861 5.500 0.000 20 0 "[ . 1 . 2]" 2
309 1 28 LEU HG 1 32 GLN HG2 . . 4.400 3.922 3.572 4.140 . 0 0 "[ . 1 . 2]" 2
310 1 28 LEU MD1 1 32 GLN HG2 . . 3.790 2.837 2.654 2.973 . 0 0 "[ . 1 . 2]" 2
311 1 26 SER QB 1 29 ILE H . . 4.980 4.856 4.642 4.980 0.000 9 0 "[ . 1 . 2]" 2
312 1 26 SER QB 1 30 MET ME . . 4.660 2.462 2.060 3.151 . 0 0 "[ . 1 . 2]" 2
313 1 26 SER QB 1 29 ILE HB . . 4.210 4.128 3.959 4.267 0.057 18 0 "[ . 1 . 2]" 2
314 1 25 LYS HB3 1 26 SER QB . . 4.500 4.250 3.895 4.484 . 0 0 "[ . 1 . 2]" 2
315 1 25 LYS HG3 1 26 SER QB . . 5.500 4.569 4.217 5.462 . 0 0 "[ . 1 . 2]" 2
316 1 26 SER QB 1 29 ILE HG12 . . 5.500 5.332 5.197 5.507 0.007 18 0 "[ . 1 . 2]" 2
317 1 25 LYS HG2 1 26 SER QB . . 5.500 5.143 4.113 5.502 0.002 12 0 "[ . 1 . 2]" 2
318 1 26 SER QB 1 29 ILE MG . . 5.130 4.821 4.666 5.014 . 0 0 "[ . 1 . 2]" 2
319 1 26 SER QB 1 29 ILE MD . . 4.290 3.707 3.371 4.023 . 0 0 "[ . 1 . 2]" 2
320 1 26 SER HA 1 30 MET H . . 4.760 4.499 4.266 4.694 . 0 0 "[ . 1 . 2]" 2
321 1 26 SER HA 1 29 ILE HB . . 3.560 2.895 2.583 3.038 . 0 0 "[ . 1 . 2]" 2
322 1 25 LYS HB3 1 26 SER HA . . 4.820 4.366 4.300 4.507 . 0 0 "[ . 1 . 2]" 2
323 1 26 SER HA 1 29 ILE HG13 . . 5.310 4.687 4.340 4.879 . 0 0 "[ . 1 . 2]" 2
324 1 26 SER HA 1 29 ILE HG12 . . 4.190 3.872 3.666 4.084 . 0 0 "[ . 1 . 2]" 2
325 1 16 SER HA 1 19 GLY H . . 4.960 4.860 4.721 4.961 0.001 17 0 "[ . 1 . 2]" 2
326 1 16 SER HA 1 18 CYS H . . 5.260 4.791 4.536 5.040 . 0 0 "[ . 1 . 2]" 2
327 1 18 CYS HA 1 35 HIS HE1 . . 4.380 4.200 4.017 4.381 0.001 17 0 "[ . 1 . 2]" 2
328 1 18 CYS HB2 1 35 HIS HE1 . . 3.960 3.778 3.535 3.961 0.001 16 0 "[ . 1 . 2]" 2
329 1 18 CYS HB3 1 35 HIS HE1 . . 3.310 2.176 2.053 2.336 . 0 0 "[ . 1 . 2]" 2
330 1 14 GLU HG2 1 16 SER HA . . 5.140 4.987 4.862 5.117 . 0 0 "[ . 1 . 2]" 2
331 1 14 GLU QB 1 16 SER HA . . 5.060 4.740 4.696 4.805 . 0 0 "[ . 1 . 2]" 2
332 1 16 SER HA 1 17 GLU QB . . 5.170 5.083 5.056 5.116 . 0 0 "[ . 1 . 2]" 2
333 1 20 LYS H 1 20 LYS HB3 . . 3.560 2.942 2.525 3.524 . 0 0 "[ . 1 . 2]" 2
334 1 20 LYS HB3 1 22 PHE QE . . 3.980 2.343 2.073 2.828 . 0 0 "[ . 1 . 2]" 2
335 1 15 CYS HB3 1 20 LYS HB3 . . 4.520 3.601 3.087 4.505 . 0 0 "[ . 1 . 2]" 2
336 1 15 CYS HB2 1 20 LYS HB3 . . 4.530 3.496 2.974 4.484 . 0 0 "[ . 1 . 2]" 2
337 1 20 LYS HD2 1 31 HIS HE1 . . 4.390 2.908 2.008 3.917 . 0 0 "[ . 1 . 2]" 2
338 1 31 HIS HE1 1 34 ILE MG . . 4.360 4.144 4.010 4.317 . 0 0 "[ . 1 . 2]" 2
339 1 22 PHE HZ 1 31 HIS HE1 . . 4.470 3.779 3.627 3.988 . 0 0 "[ . 1 . 2]" 2
340 1 20 LYS HB2 1 22 PHE HZ . . 4.390 3.754 2.865 4.213 . 0 0 "[ . 1 . 2]" 2
341 1 24 ARG HB3 1 27 THR HB . . 4.600 4.268 4.085 4.576 . 0 0 "[ . 1 . 2]" 2
342 1 23 ALA MB 1 24 ARG HB3 . . 4.880 4.825 4.677 4.881 0.001 13 0 "[ . 1 . 2]" 2
343 1 32 GLN HA 1 34 ILE H . . 4.260 4.027 3.519 4.252 . 0 0 "[ . 1 . 2]" 2
344 1 32 GLN HA 1 35 HIS H . . 4.360 3.480 3.310 3.587 . 0 0 "[ . 1 . 2]" 2
345 1 31 HIS HD2 1 32 GLN HA . . 3.680 2.723 2.550 2.846 . 0 0 "[ . 1 . 2]" 2
346 1 32 GLN HA 1 35 HIS HD2 . . 3.230 2.047 1.998 2.141 . 0 0 "[ . 1 . 2]" 2
347 1 31 HIS HA 1 32 GLN HA . . 5.480 4.906 4.848 4.935 . 0 0 "[ . 1 . 2]" 2
348 1 32 GLN HA 1 33 ARG HA . . 5.500 4.881 4.825 4.916 . 0 0 "[ . 1 . 2]" 2
349 1 32 GLN HA 1 35 HIS HB2 . . 4.020 3.643 3.487 3.877 . 0 0 "[ . 1 . 2]" 2
350 1 32 GLN HA 1 32 GLN HG2 . . 3.320 2.456 2.296 2.600 . 0 0 "[ . 1 . 2]" 2
351 1 28 LEU MD1 1 32 GLN HA . . 4.450 4.117 3.901 4.296 . 0 0 "[ . 1 . 2]" 2
352 1 14 GLU QB 1 15 CYS H . . 3.740 3.192 3.151 3.237 . 0 0 "[ . 1 . 2]" 2
353 1 25 LYS HA 1 29 ILE H . . 5.010 4.888 4.655 5.019 0.009 18 0 "[ . 1 . 2]" 2
354 1 22 PHE QE 1 31 HIS HA . . 5.170 5.052 4.916 5.177 0.007 18 0 "[ . 1 . 2]" 2
355 1 25 LYS HA 1 25 LYS HD3 . . 4.550 3.760 2.956 4.549 . 0 0 "[ . 1 . 2]" 2
356 1 25 LYS HA 1 28 LEU H . . 3.880 3.727 3.555 3.878 . 0 0 "[ . 1 . 2]" 2
357 1 31 HIS HA 1 31 HIS HD2 . . 4.640 4.520 4.438 4.580 . 0 0 "[ . 1 . 2]" 2
358 1 14 GLU QB 1 19 GLY HA2 . . 4.380 3.830 3.741 3.937 . 0 0 "[ . 1 . 2]" 2
359 1 25 LYS HA 1 28 LEU HB3 . . 3.580 3.333 3.018 3.544 . 0 0 "[ . 1 . 2]" 2
360 1 25 LYS HA 1 25 LYS HG3 . . 3.910 2.996 2.538 3.174 . 0 0 "[ . 1 . 2]" 2
361 1 31 HIS HA 1 34 ILE MD . . 4.450 4.137 3.900 4.353 . 0 0 "[ . 1 . 2]" 2
362 1 18 CYS H 1 18 CYS HB2 . . 3.880 3.716 3.676 3.766 . 0 0 "[ . 1 . 2]" 2
363 1 17 GLU QB 1 18 CYS HB2 . . 5.040 4.937 4.895 4.978 . 0 0 "[ . 1 . 2]" 2
364 1 17 GLU QB 1 18 CYS HB3 . . 4.610 3.607 3.531 3.674 . 0 0 "[ . 1 . 2]" 2
365 1 29 ILE H 1 30 MET QB . . 5.130 5.036 4.903 5.088 . 0 0 "[ . 1 . 2]" 2
366 1 30 MET H 1 30 MET QB . . 3.180 2.679 2.628 2.709 . 0 0 "[ . 1 . 2]" 2
367 1 27 THR HA 1 30 MET QB . . 3.560 3.368 3.195 3.555 . 0 0 "[ . 1 . 2]" 2
368 1 30 MET QB 1 33 ARG QD . . 4.160 3.094 2.915 3.523 . 0 0 "[ . 1 . 2]" 2
369 1 12 HIS HE1 1 21 ALA MB . . 5.500 4.850 2.981 5.503 0.003 6 0 "[ . 1 . 2]" 2
370 1 29 ILE MG 1 30 MET QB . . 4.550 4.281 4.152 4.353 . 0 0 "[ . 1 . 2]" 2
371 1 30 MET HG2 1 31 HIS H . . 5.060 3.947 3.852 4.082 . 0 0 "[ . 1 . 2]" 2
372 1 30 MET HG3 1 31 HIS H . . 5.060 4.940 4.803 5.061 0.001 9 0 "[ . 1 . 2]" 2
373 1 30 MET H 1 30 MET HG2 . . 3.720 1.971 1.900 2.103 . 0 0 "[ . 1 . 2]" 2
374 1 30 MET H 1 30 MET HG3 . . 3.720 3.496 3.457 3.575 . 0 0 "[ . 1 . 2]" 2
375 1 18 CYS HA 1 19 GLY HA3 . . 5.460 4.538 4.532 4.545 . 0 0 "[ . 1 . 2]" 2
376 1 30 MET HA 1 30 MET HG2 . . 3.860 3.442 3.404 3.511 . 0 0 "[ . 1 . 2]" 2
377 1 30 MET HA 1 30 MET HG3 . . 3.860 3.758 3.699 3.790 . 0 0 "[ . 1 . 2]" 2
378 1 27 THR HA 1 30 MET HG2 . . 4.260 2.616 2.521 2.751 . 0 0 "[ . 1 . 2]" 2
379 1 27 THR HA 1 30 MET HG3 . . 4.260 3.462 3.265 3.880 . 0 0 "[ . 1 . 2]" 2
380 1 30 MET HG2 1 33 ARG QD . . 5.090 4.991 4.833 5.087 . 0 0 "[ . 1 . 2]" 2
381 1 30 MET HG3 1 33 ARG QD . . 5.090 4.814 4.720 4.898 . 0 0 "[ . 1 . 2]" 2
382 1 30 MET ME 1 30 MET HG2 . . 3.930 2.053 2.017 2.097 . 0 0 "[ . 1 . 2]" 2
383 1 30 MET HA 1 33 ARG HG3 . . 3.570 2.757 2.245 3.042 . 0 0 "[ . 1 . 2]" 2
384 1 33 ARG HA 1 33 ARG HG2 . . 3.300 2.649 2.601 2.707 . 0 0 "[ . 1 . 2]" 2
385 1 17 GLU QB 1 18 CYS HA . . 4.600 4.142 4.057 4.209 . 0 0 "[ . 1 . 2]" 2
386 1 27 THR MG 1 30 MET HG2 . . 5.120 4.263 4.121 4.387 . 0 0 "[ . 1 . 2]" 2
387 1 27 THR MG 1 30 MET HG3 . . 5.120 4.755 4.518 5.122 0.002 18 0 "[ . 1 . 2]" 2
388 1 29 ILE MG 1 30 MET HG2 . . 4.970 3.887 3.690 3.975 . 0 0 "[ . 1 . 2]" 2
389 1 29 ILE MG 1 30 MET HG3 . . 4.970 4.816 4.666 4.935 . 0 0 "[ . 1 . 2]" 2
390 1 28 LEU HA 1 31 HIS H . . 4.000 3.474 3.370 3.559 . 0 0 "[ . 1 . 2]" 2
391 1 28 LEU HA 1 31 HIS HD2 . . 4.230 4.196 4.055 4.232 0.002 12 0 "[ . 1 . 2]" 2
392 1 22 PHE QE 1 28 LEU HA . . 4.210 3.341 3.153 3.517 . 0 0 "[ . 1 . 2]" 2
393 1 27 THR HB 1 28 LEU HA . . 4.540 4.301 4.188 4.438 . 0 0 "[ . 1 . 2]" 2
394 1 28 LEU HA 1 31 HIS HB3 . . 3.710 2.614 2.492 2.752 . 0 0 "[ . 1 . 2]" 2
395 1 22 PHE HB2 1 28 LEU HA . . 4.660 3.848 3.694 4.060 . 0 0 "[ . 1 . 2]" 2
396 1 28 LEU HA 1 28 LEU HG . . 3.850 3.387 3.349 3.444 . 0 0 "[ . 1 . 2]" 2
397 1 17 GLU HA 1 19 GLY H . . 5.450 5.401 5.295 5.451 0.001 15 0 "[ . 1 . 2]" 2
398 1 13 TYR QD 1 25 LYS HB2 . . 4.890 3.716 3.147 3.946 . 0 0 "[ . 1 . 2]" 2
399 1 12 HIS HB2 1 13 TYR QD . . 5.500 5.210 5.103 5.457 . 0 0 "[ . 1 . 2]" 2
400 1 17 GLU HA 1 18 CYS HA . . 5.040 4.555 4.545 4.567 . 0 0 "[ . 1 . 2]" 2
401 1 17 GLU HA 1 17 GLU HG2 . . 3.810 3.607 3.560 3.658 . 0 0 "[ . 1 . 2]" 2
402 1 20 LYS HA 1 21 ALA H . . 2.780 2.153 2.140 2.173 . 0 0 "[ . 1 . 2]" 2
403 1 12 HIS HB3 1 13 TYR QD . . 5.500 5.454 5.228 5.529 0.029 20 0 "[ . 1 . 2]" 2
404 1 20 LYS HA 1 21 ALA HA . . 4.500 4.378 4.370 4.388 . 0 0 "[ . 1 . 2]" 2
405 1 20 LYS HA 1 20 LYS HG3 . . 3.730 2.552 2.215 3.180 . 0 0 "[ . 1 . 2]" 2
406 1 20 LYS HA 1 20 LYS HG2 . . 3.730 2.890 2.160 3.373 . 0 0 "[ . 1 . 2]" 2
407 1 11 ARG QB 1 13 TYR QE . . 5.290 2.536 2.026 4.444 . 0 0 "[ . 1 . 2]" 2
408 1 33 ARG HB3 1 34 ILE H . . 4.360 3.631 3.376 4.194 . 0 0 "[ . 1 . 2]" 2
409 1 33 ARG HB3 1 33 ARG QD . . 3.530 2.854 2.464 3.048 . 0 0 "[ . 1 . 2]" 2
410 1 33 ARG HB2 1 34 ILE H . . 4.450 2.663 2.471 3.131 . 0 0 "[ . 1 . 2]" 2
411 1 33 ARG H 1 33 ARG HB3 . . 3.750 3.586 3.571 3.595 . 0 0 "[ . 1 . 2]" 2
412 1 33 ARG H 1 33 ARG HB2 . . 3.570 2.514 2.393 2.744 . 0 0 "[ . 1 . 2]" 2
413 1 33 ARG HB2 1 33 ARG QD . . 3.680 2.377 2.148 3.018 . 0 0 "[ . 1 . 2]" 2
414 1 10 GLU HA 1 10 GLU HG2 . . 4.060 3.105 2.463 3.764 . 0 0 "[ . 1 . 2]" 2
415 1 15 CYS H 1 15 CYS HB3 . . 3.410 2.491 2.460 2.531 . 0 0 "[ . 1 . 2]" 2
416 1 15 CYS H 1 15 CYS HB2 . . 3.440 2.771 2.705 2.910 . 0 0 "[ . 1 . 2]" 2
417 1 15 CYS HB2 1 20 LYS H . . 3.720 3.341 3.141 3.604 . 0 0 "[ . 1 . 2]" 2
418 1 15 CYS HB3 1 31 HIS HD2 . . 4.320 4.217 4.033 4.323 0.003 11 0 "[ . 1 . 2]" 2
419 1 15 CYS HB2 1 31 HIS HD2 . . 3.610 3.048 2.843 3.151 . 0 0 "[ . 1 . 2]" 2
420 1 14 GLU HA 1 15 CYS HB3 . . 5.010 4.733 4.639 4.783 . 0 0 "[ . 1 . 2]" 2
421 1 14 GLU HA 1 15 CYS HB2 . . 4.550 4.446 4.409 4.480 . 0 0 "[ . 1 . 2]" 2
422 1 14 GLU HG3 1 15 CYS HB2 . . 5.500 5.302 5.130 5.481 . 0 0 "[ . 1 . 2]" 2
423 1 14 GLU HG2 1 15 CYS HB2 . . 5.500 5.087 4.956 5.275 . 0 0 "[ . 1 . 2]" 2
424 1 14 GLU QB 1 15 CYS HB2 . . 5.500 5.492 5.469 5.509 0.009 20 0 "[ . 1 . 2]" 2
425 1 15 CYS HB3 1 20 LYS HB2 . . 4.520 3.440 2.694 3.871 . 0 0 "[ . 1 . 2]" 2
426 1 15 CYS HB3 1 20 LYS H . . 3.500 2.020 1.903 2.225 . 0 0 "[ . 1 . 2]" 2
427 1 15 CYS HB3 1 17 GLU QB . . 4.670 4.047 3.951 4.187 . 0 0 "[ . 1 . 2]" 2
428 1 17 GLU QB 1 32 GLN HG2 . . 5.110 3.699 3.356 4.074 . 0 0 "[ . 1 . 2]" 2
429 1 14 GLU QB 1 15 CYS HB3 . . 5.310 5.243 5.199 5.285 . 0 0 "[ . 1 . 2]" 2
430 1 15 CYS HB2 1 20 LYS HB2 . . 4.530 3.930 2.927 4.493 . 0 0 "[ . 1 . 2]" 2
431 1 20 LYS H 1 20 LYS HD2 . . 5.300 4.774 4.426 5.191 . 0 0 "[ . 1 . 2]" 2
432 1 11 ARG HA 1 13 TYR H . . 5.500 5.516 5.496 5.553 0.053 16 0 "[ . 1 . 2]" 2
433 1 20 LYS HD3 1 31 HIS HE1 . . 4.390 3.132 2.319 3.868 . 0 0 "[ . 1 . 2]" 2
434 1 20 LYS H 1 20 LYS HD3 . . 5.300 5.025 4.592 5.317 0.017 13 0 "[ . 1 . 2]" 2
435 1 11 ARG HA 1 13 TYR QE . . 5.020 4.025 3.010 4.627 . 0 0 "[ . 1 . 2]" 2
436 1 20 LYS HD2 1 22 PHE HZ . . 4.320 3.731 2.653 4.288 . 0 0 "[ . 1 . 2]" 2
437 1 20 LYS HA 1 20 LYS HD3 . . 5.010 4.494 3.954 4.734 . 0 0 "[ . 1 . 2]" 2
438 1 20 LYS HA 1 20 LYS HD2 . . 5.010 4.215 3.880 4.703 . 0 0 "[ . 1 . 2]" 2
439 1 25 LYS HA 1 25 LYS HD2 . . 4.550 2.772 2.236 3.982 . 0 0 "[ . 1 . 2]" 2
440 1 11 ARG HA 1 11 ARG HG2 . . 3.950 3.105 2.256 3.968 0.018 8 0 "[ . 1 . 2]" 2
441 1 25 LYS HB2 1 25 LYS HD3 . . 3.840 2.789 2.289 3.448 . 0 0 "[ . 1 . 2]" 2
442 1 25 LYS HB2 1 25 LYS HD2 . . 3.840 2.562 2.091 3.148 . 0 0 "[ . 1 . 2]" 2
443 1 29 ILE H 1 29 ILE HG13 . . 3.520 3.331 3.124 3.494 . 0 0 "[ . 1 . 2]" 2
444 1 29 ILE HG12 1 30 MET H . . 5.050 4.967 4.847 5.071 0.021 18 0 "[ . 1 . 2]" 2
445 1 29 ILE HG13 1 30 MET H . . 4.860 4.837 4.795 4.895 0.035 6 0 "[ . 1 . 2]" 2
446 1 28 LEU HB3 1 29 ILE HG13 . . 5.240 4.792 4.599 5.008 . 0 0 "[ . 1 . 2]" 2
447 1 29 ILE HG13 1 30 MET ME . . 5.500 4.630 4.392 4.809 . 0 0 "[ . 1 . 2]" 2
448 1 29 ILE HG12 1 30 MET ME . . 4.880 3.762 3.531 3.962 . 0 0 "[ . 1 . 2]" 2
449 1 35 HIS HB3 1 36 THR HA . . 5.080 4.354 4.100 5.081 0.001 10 0 "[ . 1 . 2]" 2
450 1 35 HIS HB3 1 36 THR MG . . 4.770 4.697 4.516 4.771 0.001 16 0 "[ . 1 . 2]" 2
451 1 32 GLN H 1 32 GLN HB3 . . 3.660 3.603 3.586 3.619 . 0 0 "[ . 1 . 2]" 2
452 1 32 GLN HB3 1 33 ARG H . . 4.310 3.855 3.706 4.017 . 0 0 "[ . 1 . 2]" 2
453 1 32 GLN HB2 1 33 ARG HA . . 4.940 4.381 4.297 4.481 . 0 0 "[ . 1 . 2]" 2
454 1 32 GLN HB3 1 33 ARG HA . . 4.860 4.480 4.379 4.619 . 0 0 "[ . 1 . 2]" 2
455 1 32 GLN HB2 1 33 ARG QD . . 5.500 5.486 5.336 5.528 0.028 16 0 "[ . 1 . 2]" 2
456 1 32 GLN HB2 1 35 HIS HB2 . . 5.500 5.409 5.209 5.523 0.023 20 0 "[ . 1 . 2]" 2
457 1 32 GLN HB3 1 35 HIS HB2 . . 4.710 3.981 3.824 4.095 . 0 0 "[ . 1 . 2]" 2
458 1 32 GLN HB2 1 33 ARG HG3 . . 4.780 3.979 3.835 4.094 . 0 0 "[ . 1 . 2]" 2
459 1 28 LEU HG 1 32 GLN HB3 . . 5.500 5.459 5.273 5.502 0.002 13 0 "[ . 1 . 2]" 2
460 1 32 GLN HB2 1 36 THR MG . . 5.070 4.400 3.306 4.943 . 0 0 "[ . 1 . 2]" 2
461 1 28 LEU MD1 1 32 GLN HB2 . . 4.610 4.384 4.127 4.571 . 0 0 "[ . 1 . 2]" 2
462 1 28 LEU MD1 1 32 GLN HB3 . . 4.840 4.747 4.550 4.842 0.002 6 0 "[ . 1 . 2]" 2
463 1 22 PHE QD 1 31 HIS HB3 . . 4.990 4.558 4.358 4.711 . 0 0 "[ . 1 . 2]" 2
464 1 27 THR MG 1 31 HIS HB2 . . 5.150 4.126 3.891 4.369 . 0 0 "[ . 1 . 2]" 2
465 1 31 HIS HB2 1 32 GLN H . . 4.210 3.964 3.857 4.094 . 0 0 "[ . 1 . 2]" 2
466 1 30 MET H 1 31 HIS HB3 . . 4.900 4.708 4.608 4.792 . 0 0 "[ . 1 . 2]" 2
467 1 22 PHE QE 1 31 HIS HB3 . . 4.320 3.398 3.147 3.534 . 0 0 "[ . 1 . 2]" 2
468 1 30 MET QB 1 31 HIS HB2 . . 4.530 4.371 4.323 4.410 . 0 0 "[ . 1 . 2]" 2
469 1 30 MET QB 1 31 HIS HB3 . . 4.540 4.391 4.283 4.456 . 0 0 "[ . 1 . 2]" 2
470 1 28 LEU MD1 1 31 HIS HB2 . . 4.450 4.312 4.199 4.452 0.002 4 0 "[ . 1 . 2]" 2
471 1 28 LEU MD1 1 31 HIS HB3 . . 4.280 2.959 2.804 3.170 . 0 0 "[ . 1 . 2]" 2
472 1 13 TYR H 1 13 TYR QD . . 3.480 1.918 1.885 2.082 . 0 0 "[ . 1 . 2]" 2
473 1 13 TYR QD 1 24 ARG H . . 5.340 5.094 4.803 5.338 . 0 0 "[ . 1 . 2]" 2
474 1 12 HIS HA 1 13 TYR QD . . 3.490 3.055 2.912 3.131 . 0 0 "[ . 1 . 2]" 2
475 1 13 TYR HA 1 13 TYR QD . . 3.800 3.194 3.161 3.242 . 0 0 "[ . 1 . 2]" 2
476 1 13 TYR QD 1 28 LEU HB2 . . 5.340 5.072 4.848 5.193 . 0 0 "[ . 1 . 2]" 2
477 1 13 TYR QD 1 28 LEU MD2 . . 3.650 3.499 3.348 3.655 0.005 16 0 "[ . 1 . 2]" 2
478 1 33 ARG HG3 1 34 ILE H . . 4.680 4.355 4.102 4.530 . 0 0 "[ . 1 . 2]" 2
479 1 33 ARG HG2 1 34 ILE H . . 5.410 5.054 4.889 5.244 . 0 0 "[ . 1 . 2]" 2
480 1 22 PHE QD 1 28 LEU HG . . 4.860 4.691 4.246 4.867 0.007 11 0 "[ . 1 . 2]" 2
481 1 33 ARG H 1 33 ARG HG2 . . 3.750 3.484 2.845 3.733 . 0 0 "[ . 1 . 2]" 2
482 1 28 LEU HG 1 31 HIS HD2 . . 5.220 4.483 4.345 4.678 . 0 0 "[ . 1 . 2]" 2
483 1 28 LEU HG 1 32 GLN HE22 . . 5.450 3.677 3.035 4.403 . 0 0 "[ . 1 . 2]" 2
484 1 33 ARG HA 1 33 ARG HG3 . . 4.000 2.916 2.741 3.367 . 0 0 "[ . 1 . 2]" 2
485 1 28 LEU HG 1 29 ILE HA . . 4.590 3.254 3.112 3.389 . 0 0 "[ . 1 . 2]" 2
486 1 28 LEU HG 1 32 GLN HG3 . . 4.220 2.698 2.509 2.818 . 0 0 "[ . 1 . 2]" 2
487 1 13 TYR QD 1 23 ALA HA . . 4.960 4.562 4.215 4.719 . 0 0 "[ . 1 . 2]" 2
488 1 15 CYS H 1 22 PHE QD . . 4.570 4.196 4.008 4.488 . 0 0 "[ . 1 . 2]" 2
489 1 22 PHE H 1 22 PHE QD . . 3.490 2.785 2.449 3.121 . 0 0 "[ . 1 . 2]" 2
490 1 21 ALA HA 1 22 PHE QD . . 3.850 3.459 3.249 3.781 . 0 0 "[ . 1 . 2]" 2
491 1 11 ARG HA 1 11 ARG HG3 . . 3.950 3.116 2.176 3.961 0.011 12 0 "[ . 1 . 2]" 2
492 1 22 PHE QD 1 27 THR HB . . 3.930 3.841 3.471 3.932 0.002 14 0 "[ . 1 . 2]" 2
493 1 22 PHE QD 1 28 LEU HA . . 3.760 3.223 2.937 3.410 . 0 0 "[ . 1 . 2]" 2
494 1 13 TYR HB3 1 22 PHE QD . . 5.030 4.880 4.676 5.033 0.003 16 0 "[ . 1 . 2]" 2
495 1 15 CYS HB2 1 22 PHE QD . . 4.160 4.008 3.875 4.151 . 0 0 "[ . 1 . 2]" 2
496 1 13 TYR HB2 1 22 PHE QD . . 4.240 4.129 3.830 4.241 0.001 18 0 "[ . 1 . 2]" 2
497 1 22 PHE QD 1 27 THR MG . . 3.220 2.034 1.862 2.275 . 0 0 "[ . 1 . 2]" 2
498 1 22 PHE QD 1 28 LEU HB2 . . 3.710 2.528 2.112 2.780 . 0 0 "[ . 1 . 2]" 2
499 1 22 PHE QD 1 28 LEU MD1 . . 3.190 2.278 1.966 2.550 . 0 0 "[ . 1 . 2]" 2
500 1 28 LEU MD2 1 29 ILE H . . 4.410 4.091 3.886 4.338 . 0 0 "[ . 1 . 2]" 2
501 1 34 ILE HG12 1 35 HIS H . . 4.460 2.388 2.098 2.702 . 0 0 "[ . 1 . 2]" 2
502 1 28 LEU HA 1 28 LEU MD2 . . 4.010 3.919 3.867 3.963 . 0 0 "[ . 1 . 2]" 2
503 1 14 GLU QB 1 28 LEU MD2 . . 4.920 4.548 4.310 4.712 . 0 0 "[ . 1 . 2]" 2
504 1 22 PHE QD 1 28 LEU MD2 . . 4.160 3.324 2.966 3.503 . 0 0 "[ . 1 . 2]" 2
505 1 22 PHE QE 1 28 LEU MD2 . . 4.290 4.169 3.955 4.300 0.010 18 0 "[ . 1 . 2]" 2
506 1 15 CYS HA 1 28 LEU MD2 . . 3.720 2.828 2.504 3.127 . 0 0 "[ . 1 . 2]" 2
507 1 25 LYS HA 1 28 LEU MD2 . . 3.990 3.751 3.443 3.997 0.007 10 0 "[ . 1 . 2]" 2
508 1 15 CYS HB2 1 28 LEU MD2 . . 4.100 3.761 3.587 4.013 . 0 0 "[ . 1 . 2]" 2
509 1 28 LEU MD2 1 32 GLN HG3 . . 4.490 3.966 3.740 4.079 . 0 0 "[ . 1 . 2]" 2
510 1 28 LEU HB3 1 28 LEU MD2 . . 3.350 2.265 2.194 2.398 . 0 0 "[ . 1 . 2]" 2
511 1 28 LEU HB2 1 28 LEU MD2 . . 3.370 2.392 2.298 2.470 . 0 0 "[ . 1 . 2]" 2
512 1 20 LYS H 1 20 LYS HG3 . . 4.590 3.959 2.950 4.453 . 0 0 "[ . 1 . 2]" 2
513 1 20 LYS H 1 20 LYS HG2 . . 4.590 4.324 3.604 4.625 0.035 15 0 "[ . 1 . 2]" 2
514 1 20 LYS HG3 1 22 PHE QE . . 4.990 4.517 4.128 4.982 . 0 0 "[ . 1 . 2]" 2
515 1 20 LYS HG2 1 22 PHE QE . . 4.990 3.698 2.762 4.965 . 0 0 "[ . 1 . 2]" 2
516 1 15 CYS H 1 22 PHE QE . . 4.410 3.832 3.442 4.318 . 0 0 "[ . 1 . 2]" 2
517 1 22 PHE H 1 22 PHE QE . . 5.220 4.799 4.535 5.046 . 0 0 "[ . 1 . 2]" 2
518 1 13 TYR QE 1 25 LYS HG2 . . 5.350 4.418 3.975 4.960 . 0 0 "[ . 1 . 2]" 2
519 1 13 TYR QE 1 25 LYS HG3 . . 5.350 5.007 3.810 5.260 . 0 0 "[ . 1 . 2]" 2
520 1 15 CYS HB3 1 22 PHE QE . . 3.860 3.649 3.423 3.862 0.002 20 0 "[ . 1 . 2]" 2
521 1 22 PHE QE 1 31 HIS HB2 . . 4.570 3.046 2.898 3.297 . 0 0 "[ . 1 . 2]" 2
522 1 25 LYS HA 1 25 LYS HG2 . . 3.910 3.849 3.533 3.895 . 0 0 "[ . 1 . 2]" 2
523 1 15 CYS HB2 1 22 PHE QE . . 3.630 2.449 2.206 2.762 . 0 0 "[ . 1 . 2]" 2
524 1 20 LYS HB2 1 22 PHE QE . . 3.980 3.482 2.523 3.981 0.001 14 0 "[ . 1 . 2]" 2
525 1 22 PHE QE 1 27 THR MG . . 3.640 3.195 2.968 3.394 . 0 0 "[ . 1 . 2]" 2
526 1 25 LYS HG3 1 29 ILE MD . . 3.900 2.358 2.175 2.767 . 0 0 "[ . 1 . 2]" 2
527 1 24 ARG H 1 27 THR MG . . 4.320 3.759 3.506 4.024 . 0 0 "[ . 1 . 2]" 2
528 1 22 PHE HZ 1 27 THR MG . . 5.000 4.671 4.439 4.991 . 0 0 "[ . 1 . 2]" 2
529 1 39 LYS HA 1 40 PRO HD2 . . 3.220 2.270 1.944 2.426 . 0 0 "[ . 1 . 2]" 2
530 1 39 LYS HA 1 40 PRO HD3 . . 3.220 2.292 2.254 2.662 . 0 0 "[ . 1 . 2]" 2
531 1 27 THR HA 1 27 THR MG . . 3.110 2.425 2.341 2.518 . 0 0 "[ . 1 . 2]" 2
532 1 27 THR MG 1 28 LEU HA . . 4.280 3.342 3.065 3.516 . 0 0 "[ . 1 . 2]" 2
533 1 27 THR MG 1 31 HIS HB3 . . 4.580 4.166 3.995 4.311 . 0 0 "[ . 1 . 2]" 2
534 1 22 PHE HB2 1 27 THR MG . . 4.030 3.755 3.502 4.007 . 0 0 "[ . 1 . 2]" 2
535 1 27 THR MG 1 30 MET QB . . 3.900 3.721 3.559 3.919 0.019 18 0 "[ . 1 . 2]" 2
536 1 39 LYS QG 1 40 PRO HD2 . . 5.050 3.476 1.818 4.883 . 0 0 "[ . 1 . 2]" 2
537 1 39 LYS QG 1 40 PRO HD3 . . 5.050 4.332 3.181 4.986 . 0 0 "[ . 1 . 2]" 2
538 1 15 CYS H 1 21 ALA HA . . 4.530 3.802 3.713 3.865 . 0 0 "[ . 1 . 2]" 2
539 1 14 GLU QB 1 21 ALA HA . . 4.710 3.467 3.275 3.600 . 0 0 "[ . 1 . 2]" 2
540 1 15 CYS H 1 28 LEU MD1 . . 3.870 3.377 3.088 3.776 . 0 0 "[ . 1 . 2]" 2
541 1 17 GLU H 1 28 LEU MD1 . . 5.370 4.688 4.535 4.964 . 0 0 "[ . 1 . 2]" 2
542 1 22 PHE H 1 28 LEU MD1 . . 5.500 4.606 4.362 4.966 . 0 0 "[ . 1 . 2]" 2
543 1 28 LEU MD1 1 29 ILE H . . 4.510 4.131 3.994 4.338 . 0 0 "[ . 1 . 2]" 2
544 1 28 LEU MD1 1 32 GLN HE21 . . 4.270 2.854 2.074 3.979 . 0 0 "[ . 1 . 2]" 2
545 1 28 LEU H 1 28 LEU MD1 . . 4.370 4.163 4.076 4.232 . 0 0 "[ . 1 . 2]" 2
546 1 28 LEU MD1 1 31 HIS HD2 . . 3.250 2.396 2.221 2.629 . 0 0 "[ . 1 . 2]" 2
547 1 22 PHE QE 1 28 LEU MD1 . . 3.420 2.052 1.858 2.222 . 0 0 "[ . 1 . 2]" 2
548 1 22 PHE HZ 1 28 LEU MD1 . . 4.840 3.618 3.436 3.855 . 0 0 "[ . 1 . 2]" 2
549 1 15 CYS HA 1 28 LEU MD1 . . 3.290 2.327 1.996 2.642 . 0 0 "[ . 1 . 2]" 2
550 1 22 PHE HZ 1 31 HIS HA . . 5.090 4.786 4.421 5.053 . 0 0 "[ . 1 . 2]" 2
551 1 28 LEU MD1 1 31 HIS HA . . 5.500 5.377 5.202 5.478 . 0 0 "[ . 1 . 2]" 2
552 1 15 CYS HB3 1 28 LEU MD1 . . 3.620 3.423 3.260 3.599 . 0 0 "[ . 1 . 2]" 2
553 1 28 LEU HA 1 28 LEU MD1 . . 3.100 2.185 1.976 2.454 . 0 0 "[ . 1 . 2]" 2
554 1 22 PHE HZ 1 31 HIS HB2 . . 4.310 2.722 2.303 3.030 . 0 0 "[ . 1 . 2]" 2
555 1 15 CYS HB2 1 28 LEU MD1 . . 3.230 2.020 1.882 2.195 . 0 0 "[ . 1 . 2]" 2
556 1 28 LEU MD1 1 32 GLN HG3 . . 3.600 2.302 1.982 2.541 . 0 0 "[ . 1 . 2]" 2
557 1 22 PHE HZ 1 31 HIS HB3 . . 4.120 3.009 2.756 3.225 . 0 0 "[ . 1 . 2]" 2
558 1 22 PHE HB2 1 28 LEU MD1 . . 4.370 3.954 3.774 4.060 . 0 0 "[ . 1 . 2]" 2
559 1 28 LEU HB3 1 28 LEU MD1 . . 3.620 3.188 3.176 3.196 . 0 0 "[ . 1 . 2]" 2
560 1 14 GLU QB 1 28 LEU MD1 . . 5.350 5.018 4.776 5.326 . 0 0 "[ . 1 . 2]" 2
561 1 20 LYS HD3 1 22 PHE HZ . . 4.320 2.342 2.006 2.653 . 0 0 "[ . 1 . 2]" 2
562 1 28 LEU HB2 1 28 LEU MD1 . . 3.380 2.370 2.228 2.451 . 0 0 "[ . 1 . 2]" 2
563 1 20 LYS HB3 1 22 PHE HZ . . 4.390 2.830 2.362 3.106 . 0 0 "[ . 1 . 2]" 2
564 1 15 CYS H 1 21 ALA MB . . 4.970 4.785 4.714 4.844 . 0 0 "[ . 1 . 2]" 2
565 1 21 ALA MB 1 22 PHE H . . 3.340 3.013 2.835 3.256 . 0 0 "[ . 1 . 2]" 2
566 1 32 GLN H 1 35 HIS HD2 . . 4.890 4.683 4.578 4.823 . 0 0 "[ . 1 . 2]" 2
567 1 18 CYS H 1 35 HIS HD2 . . 5.500 4.691 4.435 4.958 . 0 0 "[ . 1 . 2]" 2
568 1 34 ILE H 1 35 HIS HD2 . . 5.500 5.024 4.412 5.301 . 0 0 "[ . 1 . 2]" 2
569 1 21 ALA H 1 21 ALA MB . . 3.030 2.219 2.137 2.331 . 0 0 "[ . 1 . 2]" 2
570 1 35 HIS H 1 35 HIS HD2 . . 4.100 3.354 3.251 3.462 . 0 0 "[ . 1 . 2]" 2
571 1 21 ALA MB 1 22 PHE QD . . 4.900 4.637 4.483 4.817 . 0 0 "[ . 1 . 2]" 2
572 1 31 HIS HD2 1 35 HIS HD2 . . 4.060 3.704 3.538 3.858 . 0 0 "[ . 1 . 2]" 2
573 1 12 HIS HA 1 21 ALA MB . . 5.420 4.623 4.257 4.998 . 0 0 "[ . 1 . 2]" 2
574 1 13 TYR HA 1 21 ALA MB . . 5.500 5.287 4.992 5.498 . 0 0 "[ . 1 . 2]" 2
575 1 20 LYS HA 1 21 ALA MB . . 4.130 3.938 3.890 3.978 . 0 0 "[ . 1 . 2]" 2
576 1 35 HIS HB3 1 35 HIS HD2 . . 3.820 3.690 3.639 3.758 . 0 0 "[ . 1 . 2]" 2
577 1 35 HIS HB2 1 35 HIS HD2 . . 3.570 2.691 2.689 2.700 . 0 0 "[ . 1 . 2]" 2
578 1 32 GLN HG2 1 35 HIS HD2 . . 3.880 3.241 3.045 3.435 . 0 0 "[ . 1 . 2]" 2
579 1 32 GLN HB2 1 35 HIS HD2 . . 4.850 4.761 4.590 4.852 0.002 20 0 "[ . 1 . 2]" 2
580 1 32 GLN HB3 1 35 HIS HD2 . . 4.430 3.617 3.401 3.741 . 0 0 "[ . 1 . 2]" 2
581 1 14 GLU HG3 1 21 ALA MB . . 3.510 2.834 2.583 3.035 . 0 0 "[ . 1 . 2]" 2
582 1 17 GLU HG3 1 35 HIS HD2 . . 4.520 4.061 3.790 4.325 . 0 0 "[ . 1 . 2]" 2
583 1 14 GLU QB 1 21 ALA MB . . 3.620 3.414 3.169 3.583 . 0 0 "[ . 1 . 2]" 2
584 1 17 GLU QB 1 35 HIS HD2 . . 3.860 2.698 2.481 2.825 . 0 0 "[ . 1 . 2]" 2
585 1 36 THR H 1 36 THR MG . . 3.920 1.984 1.878 2.717 . 0 0 "[ . 1 . 2]" 2
586 1 33 ARG H 1 36 THR MG . . 4.890 4.003 3.529 4.250 . 0 0 "[ . 1 . 2]" 2
587 1 35 HIS H 1 36 THR MG . . 5.110 3.605 3.280 3.793 . 0 0 "[ . 1 . 2]" 2
588 1 15 CYS HA 1 31 HIS HD2 . . 5.130 4.846 4.688 5.093 . 0 0 "[ . 1 . 2]" 2
589 1 33 ARG HA 1 36 THR MG . . 3.940 1.989 1.908 2.188 . 0 0 "[ . 1 . 2]" 2
590 1 34 ILE HA 1 36 THR MG . . 5.500 4.982 4.406 5.446 . 0 0 "[ . 1 . 2]" 2
591 1 35 HIS HB2 1 36 THR MG . . 4.210 3.593 3.400 3.733 . 0 0 "[ . 1 . 2]" 2
592 1 31 HIS HD2 1 32 GLN HG3 . . 3.560 2.876 2.650 3.082 . 0 0 "[ . 1 . 2]" 2
593 1 31 HIS HD2 1 32 GLN HG2 . . 3.570 2.958 2.709 3.196 . 0 0 "[ . 1 . 2]" 2
594 1 31 HIS HD2 1 32 GLN HB2 . . 4.570 4.440 4.286 4.574 0.004 20 0 "[ . 1 . 2]" 2
595 1 31 HIS HD2 1 32 GLN HB3 . . 4.740 4.606 4.503 4.715 . 0 0 "[ . 1 . 2]" 2
596 1 32 GLN HB3 1 36 THR MG . . 4.740 3.899 2.875 4.493 . 0 0 "[ . 1 . 2]" 2
597 1 33 ARG HB3 1 36 THR MG . . 4.740 3.681 3.450 4.121 . 0 0 "[ . 1 . 2]" 2
598 1 33 ARG HG3 1 36 THR MG . . 5.250 4.153 3.588 4.856 . 0 0 "[ . 1 . 2]" 2
599 1 14 GLU HA 1 21 ALA MB . . 4.640 3.417 3.292 3.538 . 0 0 "[ . 1 . 2]" 2
600 1 30 MET QB 1 31 HIS HA . . 4.160 3.862 3.812 3.915 . 0 0 "[ . 1 . 2]" 2
601 1 29 ILE H 1 30 MET HA . . 5.500 5.463 5.336 5.504 0.004 17 0 "[ . 1 . 2]" 2
602 1 9 GLY QA 1 10 GLU HA . . 4.910 4.027 3.930 4.291 . 0 0 "[ . 1 . 2]" 2
603 1 10 GLU H 1 10 GLU QB . . 3.560 2.418 2.178 3.305 . 0 0 "[ . 1 . 2]" 2
604 1 10 GLU H 1 10 GLU QG . . 4.180 3.493 2.115 4.166 . 0 0 "[ . 1 . 2]" 2
605 1 10 GLU HA 1 10 GLU QG . . 3.470 2.534 2.205 3.375 . 0 0 "[ . 1 . 2]" 2
606 1 11 ARG H 1 11 ARG QG . . 4.480 3.073 1.884 4.170 . 0 0 "[ . 1 . 2]" 2
607 1 11 ARG HA 1 12 HIS QB . . 5.340 4.705 4.541 5.295 . 0 0 "[ . 1 . 2]" 2
608 1 12 HIS H 1 12 HIS QB . . 3.700 2.485 2.214 2.747 . 0 0 "[ . 1 . 2]" 2
609 1 12 HIS QB 1 12 HIS HD2 . . 3.470 2.802 2.655 3.207 . 0 0 "[ . 1 . 2]" 2
610 1 12 HIS QB 1 13 TYR H . . 3.670 3.561 3.440 3.775 0.105 14 0 "[ . 1 . 2]" 2
611 1 12 HIS QB 1 13 TYR QD . . 4.850 4.736 4.695 4.797 . 0 0 "[ . 1 . 2]" 2
612 1 12 HIS QB 1 14 GLU QB . . 5.340 5.205 5.019 5.341 0.001 8 0 "[ . 1 . 2]" 2
613 1 12 HIS QB 1 21 ALA MB . . 3.630 2.979 2.366 3.648 0.018 16 0 "[ . 1 . 2]" 2
614 1 12 HIS QB 1 22 PHE H . . 4.710 3.934 3.412 4.712 0.002 9 0 "[ . 1 . 2]" 2
615 1 12 HIS QB 1 23 ALA MB . . 5.340 4.803 4.410 5.341 0.001 8 0 "[ . 1 . 2]" 2
616 1 13 TYR QD 1 25 LYS QG . . 4.970 4.324 3.267 4.568 . 0 0 "[ . 1 . 2]" 2
617 1 13 TYR QD 1 25 LYS QD . . 3.750 2.496 2.123 2.810 . 0 0 "[ . 1 . 2]" 2
618 1 13 TYR QD 1 25 LYS QE . . 5.010 3.191 1.985 4.345 . 0 0 "[ . 1 . 2]" 2
619 1 13 TYR QE 1 25 LYS QG . . 4.590 4.112 3.641 4.428 . 0 0 "[ . 1 . 2]" 2
620 1 13 TYR QE 1 25 LYS QD . . 3.570 2.338 1.979 2.499 . 0 0 "[ . 1 . 2]" 2
621 1 13 TYR QE 1 25 LYS QE . . 4.390 3.815 3.329 4.166 . 0 0 "[ . 1 . 2]" 2
622 1 15 CYS HB3 1 20 LYS QB . . 3.950 2.982 2.663 3.268 . 0 0 "[ . 1 . 2]" 2
623 1 16 SER QB 1 17 GLU H . . 4.020 3.320 3.082 3.777 . 0 0 "[ . 1 . 2]" 2
624 1 20 LYS H 1 20 LYS QB . . 3.020 2.223 2.151 2.310 . 0 0 "[ . 1 . 2]" 2
625 1 20 LYS H 1 20 LYS QG . . 4.020 3.652 2.823 4.012 . 0 0 "[ . 1 . 2]" 2
626 1 20 LYS H 1 20 LYS QD . . 4.610 4.321 4.186 4.423 . 0 0 "[ . 1 . 2]" 2
627 1 20 LYS HA 1 20 LYS QG . . 3.130 2.222 2.124 2.344 . 0 0 "[ . 1 . 2]" 2
628 1 20 LYS HA 1 20 LYS QD . . 4.290 3.816 3.692 4.051 . 0 0 "[ . 1 . 2]" 2
629 1 20 LYS HA 1 20 LYS QE . . 4.620 4.272 3.508 4.636 0.016 7 0 "[ . 1 . 2]" 2
630 1 20 LYS QB 1 21 ALA H . . 3.940 3.591 3.271 3.752 . 0 0 "[ . 1 . 2]" 2
631 1 20 LYS QB 1 22 PHE QE . . 3.460 2.243 2.062 2.388 . 0 0 "[ . 1 . 2]" 2
632 1 20 LYS QB 1 22 PHE HZ . . 3.700 2.741 2.257 3.029 . 0 0 "[ . 1 . 2]" 2
633 1 20 LYS QB 1 31 HIS HE1 . . 4.670 3.380 2.840 3.790 . 0 0 "[ . 1 . 2]" 2
634 1 20 LYS QE 1 20 LYS QG . . 3.180 2.211 2.055 2.572 . 0 0 "[ . 1 . 2]" 2
635 1 20 LYS QG 1 21 ALA H . . 4.470 3.073 2.674 3.833 . 0 0 "[ . 1 . 2]" 2
636 1 20 LYS QG 1 22 PHE HZ . . 4.690 3.347 2.640 4.259 . 0 0 "[ . 1 . 2]" 2
637 1 20 LYS QD 1 22 PHE QD . . 5.320 4.767 4.386 5.220 . 0 0 "[ . 1 . 2]" 2
638 1 20 LYS QD 1 22 PHE QE . . 4.560 3.191 2.884 3.548 . 0 0 "[ . 1 . 2]" 2
639 1 20 LYS QD 1 22 PHE HZ . . 3.580 2.304 1.996 2.611 . 0 0 "[ . 1 . 2]" 2
640 1 20 LYS QD 1 31 HIS HE1 . . 3.570 2.580 1.999 3.186 . 0 0 "[ . 1 . 2]" 2
641 1 20 LYS QE 1 22 PHE QE . . 4.730 3.827 2.698 4.445 . 0 0 "[ . 1 . 2]" 2
642 1 20 LYS QE 1 22 PHE HZ . . 4.400 3.915 2.952 4.398 . 0 0 "[ . 1 . 2]" 2
643 1 23 ALA MB 1 24 ARG QB . . 4.100 4.041 3.961 4.119 0.019 16 0 "[ . 1 . 2]" 2
644 1 23 ALA MB 1 24 ARG QD . . 4.170 3.207 2.417 3.895 . 0 0 "[ . 1 . 2]" 2
645 1 24 ARG H 1 24 ARG QB . . 3.460 2.635 2.534 2.793 . 0 0 "[ . 1 . 2]" 2
646 1 24 ARG H 1 24 ARG QD . . 4.750 2.715 1.878 3.719 . 0 0 "[ . 1 . 2]" 2
647 1 24 ARG QB 1 24 ARG QD . . 3.270 2.137 2.080 2.186 . 0 0 "[ . 1 . 2]" 2
648 1 24 ARG QB 1 27 THR H . . 3.480 2.454 2.223 2.551 . 0 0 "[ . 1 . 2]" 2
649 1 24 ARG QD 1 27 THR MG . . 4.350 3.508 3.038 3.811 . 0 0 "[ . 1 . 2]" 2
650 1 25 LYS HA 1 25 LYS QD . . 3.720 2.693 2.206 3.718 . 0 0 "[ . 1 . 2]" 2
651 1 25 LYS HB2 1 25 LYS QD . . 3.270 2.221 2.073 2.349 . 0 0 "[ . 1 . 2]" 2
652 1 25 LYS QE 1 25 LYS QG . . 3.150 2.185 2.063 2.420 . 0 0 "[ . 1 . 2]" 2
653 1 25 LYS QG 1 26 SER QB . . 4.680 4.225 3.961 4.572 . 0 0 "[ . 1 . 2]" 2
654 1 25 LYS QG 1 28 LEU HB3 . . 4.960 4.216 3.627 4.577 . 0 0 "[ . 1 . 2]" 2
655 1 25 LYS QG 1 29 ILE HG12 . . 5.010 4.530 4.302 4.788 . 0 0 "[ . 1 . 2]" 2
656 1 25 LYS QG 1 29 ILE MD . . 3.240 2.308 2.129 2.510 . 0 0 "[ . 1 . 2]" 2
657 1 25 LYS QE 1 29 ILE MD . . 3.430 2.320 1.876 3.430 . 0 0 "[ . 1 . 2]" 2
658 1 29 ILE MG 1 30 MET QG . . 4.310 3.732 3.558 3.810 . 0 0 "[ . 1 . 2]" 2
659 1 30 MET HA 1 30 MET QG . . 3.350 3.185 3.167 3.218 . 0 0 "[ . 1 . 2]" 2
660 1 30 MET ME 1 30 MET QG . . 3.190 2.011 1.986 2.043 . 0 0 "[ . 1 . 2]" 2
661 1 30 MET QG 1 31 HIS H . . 4.280 3.798 3.703 3.916 . 0 0 "[ . 1 . 2]" 2
662 1 30 MET QG 1 33 ARG QD . . 4.390 4.362 4.253 4.395 0.005 7 0 "[ . 1 . 2]" 2
663 1 31 HIS HE1 1 34 ILE QG . . 4.590 3.865 3.649 4.067 . 0 0 "[ . 1 . 2]" 2
664 1 34 ILE H 1 34 ILE QG . . 3.490 2.463 2.111 2.672 . 0 0 "[ . 1 . 2]" 2
665 1 34 ILE HA 1 34 ILE QG . . 3.580 3.293 3.277 3.308 . 0 0 "[ . 1 . 2]" 2
666 1 34 ILE QG 1 34 ILE MG . . 3.050 2.277 2.219 2.392 . 0 0 "[ . 1 . 2]" 2
667 1 34 ILE QG 1 35 HIS H . . 3.920 2.164 2.002 2.458 . 0 0 "[ . 1 . 2]" 2
668 1 36 THR MG 1 37 GLY QA . . 5.340 3.903 3.201 5.082 . 0 0 "[ . 1 . 2]" 2
669 1 37 GLY QA 1 38 GLU HA . . 5.240 4.008 3.931 4.140 . 0 0 "[ . 1 . 2]" 2
670 1 38 GLU H 1 38 GLU QG . . 4.830 3.369 1.848 4.324 . 0 0 "[ . 1 . 2]" 2
671 1 38 GLU QB 1 39 LYS H . . 4.280 3.341 2.406 4.019 . 0 0 "[ . 1 . 2]" 2
672 1 39 LYS H 1 39 LYS QB . . 3.630 2.661 2.225 3.275 . 0 0 "[ . 1 . 2]" 2
673 1 39 LYS HA 1 40 PRO QD . . 2.820 2.023 1.898 2.106 . 0 0 "[ . 1 . 2]" 2
674 1 39 LYS QB 1 40 PRO QD . . 3.500 2.424 1.982 3.490 . 0 0 "[ . 1 . 2]" 2
675 1 39 LYS QG 1 40 PRO QD . . 4.320 3.319 1.808 4.380 0.060 10 0 "[ . 1 . 2]" 2
676 1 39 LYS QD 1 40 PRO QD . . 5.170 3.395 1.968 4.687 . 0 0 "[ . 1 . 2]" 2
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