NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
509467 |
2yu8   |
10234 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2yu8
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 25
_Distance_constraint_stats_list.Viol_total 0.724
_Distance_constraint_stats_list.Viol_max 0.007
_Distance_constraint_stats_list.Viol_rms 0.0007
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0014
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 15 CYS 0.013 0.007 11 0 "[ . 1 . 2]"
1 18 CYS 0.012 0.002 13 0 "[ . 1 . 2]"
1 31 HIS 0.004 0.002 13 0 "[ . 1 . 2]"
1 35 HIS 0.013 0.006 9 0 "[ . 1 . 2]"
2 1 ZN 0.032 0.007 11 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 . 2.330 2.370 2.348 2.330 2.373 0.003 11 0 "[ . 1 . 2]" 1
2 1 18 CYS SG 2 1 ZN ZN . 2.330 2.370 2.343 2.328 2.372 0.002 7 0 "[ . 1 . 2]" 1
3 1 31 HIS NE2 2 1 ZN ZN . 2.330 2.370 2.354 2.331 2.372 0.002 7 0 "[ . 1 . 2]" 1
4 1 35 HIS NE2 2 1 ZN ZN . 2.330 2.370 2.339 2.324 2.370 0.006 9 0 "[ . 1 . 2]" 1
5 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.320 3.243 3.439 0.007 11 0 "[ . 1 . 2]" 1
6 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.483 3.417 3.511 0.001 6 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.200 4.000 3.962 3.861 4.002 0.002 13 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.200 4.000 3.829 3.656 3.990 . 0 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.200 4.000 3.888 3.759 3.996 . 0 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.200 4.000 3.506 3.201 3.848 . 0 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.200 4.000 3.786 3.532 3.992 . 0 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.200 4.000 3.933 3.634 4.002 0.002 13 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 497
_Distance_constraint_stats_list.Viol_count 110
_Distance_constraint_stats_list.Viol_total 25.414
_Distance_constraint_stats_list.Viol_max 0.139
_Distance_constraint_stats_list.Viol_rms 0.0022
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0116
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 8 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LYS 0.127 0.029 15 0 "[ . 1 . 2]"
1 12 PRO 0.174 0.029 15 0 "[ . 1 . 2]"
1 13 TYR 0.111 0.018 17 0 "[ . 1 . 2]"
1 14 LYS 0.241 0.037 8 0 "[ . 1 . 2]"
1 15 CYS 0.180 0.037 8 0 "[ . 1 . 2]"
1 16 ASN 0.121 0.036 13 0 "[ . 1 . 2]"
1 17 GLU 0.143 0.036 13 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 16 0 "[ . 1 . 2]"
1 19 GLY 0.009 0.007 11 0 "[ . 1 . 2]"
1 20 LYS 0.171 0.062 7 0 "[ . 1 . 2]"
1 21 VAL 0.234 0.062 7 0 "[ . 1 . 2]"
1 22 PHE 0.057 0.011 7 0 "[ . 1 . 2]"
1 23 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLN 0.002 0.002 20 0 "[ . 1 . 2]"
1 25 ASN 0.005 0.005 17 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 HIS 0.050 0.012 16 0 "[ . 1 . 2]"
1 28 LEU 0.041 0.008 13 0 "[ . 1 . 2]"
1 29 ALA 0.008 0.005 15 0 "[ . 1 . 2]"
1 30 ARG 0.142 0.044 18 0 "[ . 1 . 2]"
1 31 HIS 0.126 0.044 18 0 "[ . 1 . 2]"
1 32 ARG 0.049 0.022 13 0 "[ . 1 . 2]"
1 33 ARG 0.273 0.139 19 0 "[ . 1 . 2]"
1 34 VAL 0.010 0.010 15 0 "[ . 1 . 2]"
1 35 HIS 0.006 0.003 15 0 "[ . 1 . 2]"
1 36 THR 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 19 GLY H . . 4.580 4.389 4.097 4.565 . 0 0 "[ . 1 . 2]" 2
2 1 17 GLU H 1 19 GLY H . . 3.940 3.589 3.405 3.938 . 0 0 "[ . 1 . 2]" 2
3 1 15 CYS HA 1 19 GLY H . . 5.440 5.049 4.873 5.152 . 0 0 "[ . 1 . 2]" 2
4 1 16 ASN HA 1 19 GLY H . . 5.500 4.754 4.224 4.965 . 0 0 "[ . 1 . 2]" 2
5 1 19 GLY H 1 19 GLY HA2 . . 2.780 2.511 2.483 2.540 . 0 0 "[ . 1 . 2]" 2
6 1 15 CYS HB3 1 19 GLY H . . 3.580 2.565 2.333 2.842 . 0 0 "[ . 1 . 2]" 2
7 1 18 CYS HB3 1 19 GLY H . . 4.040 3.874 3.835 3.947 . 0 0 "[ . 1 . 2]" 2
8 1 17 GLU QB 1 19 GLY H . . 4.300 4.228 4.126 4.307 0.007 11 0 "[ . 1 . 2]" 2
9 1 27 HIS H 1 27 HIS HB2 . . 3.300 2.669 2.535 2.816 . 0 0 "[ . 1 . 2]" 2
10 1 27 HIS H 1 28 LEU HB3 . . 5.500 4.845 4.571 4.985 . 0 0 "[ . 1 . 2]" 2
11 1 22 PHE H 1 28 LEU MD1 . . 5.150 4.705 4.330 5.084 . 0 0 "[ . 1 . 2]" 2
12 1 24 GLN HB3 1 27 HIS H . . 3.970 3.491 2.932 3.858 . 0 0 "[ . 1 . 2]" 2
13 1 26 SER QB 1 27 HIS H . . 4.290 2.354 2.056 3.320 . 0 0 "[ . 1 . 2]" 2
14 1 24 GLN HB2 1 27 HIS H . . 3.970 3.115 2.870 3.409 . 0 0 "[ . 1 . 2]" 2
15 1 14 LYS HB2 1 22 PHE H . . 4.860 4.648 4.094 4.866 0.006 17 0 "[ . 1 . 2]" 2
16 1 13 TYR H 1 22 PHE H . . 4.220 4.159 4.018 4.231 0.011 7 0 "[ . 1 . 2]" 2
17 1 22 PHE H 1 22 PHE QD . . 3.260 2.812 2.587 3.106 . 0 0 "[ . 1 . 2]" 2
18 1 22 PHE H 1 22 PHE QE . . 4.990 4.788 4.623 4.962 . 0 0 "[ . 1 . 2]" 2
19 1 14 LYS HA 1 22 PHE H . . 3.960 3.418 3.085 3.602 . 0 0 "[ . 1 . 2]" 2
20 1 22 PHE H 1 22 PHE HB2 . . 3.430 2.868 2.739 2.944 . 0 0 "[ . 1 . 2]" 2
21 1 21 VAL HB 1 22 PHE H . . 3.670 3.610 3.464 3.669 . 0 0 "[ . 1 . 2]" 2
22 1 11 LYS QB 1 22 PHE H . . 4.660 3.246 3.097 3.359 . 0 0 "[ . 1 . 2]" 2
23 1 21 VAL MG1 1 22 PHE H . . 3.450 1.951 1.866 2.111 . 0 0 "[ . 1 . 2]" 2
24 1 22 PHE H 1 22 PHE HB3 . . 4.000 3.898 3.834 3.934 . 0 0 "[ . 1 . 2]" 2
25 1 28 LEU H 1 29 ALA H . . 3.170 2.688 2.403 2.890 . 0 0 "[ . 1 . 2]" 2
26 1 26 SER HA 1 29 ALA H . . 3.940 3.510 3.200 3.744 . 0 0 "[ . 1 . 2]" 2
27 1 25 ASN HA 1 29 ALA H . . 4.260 4.059 3.799 4.240 . 0 0 "[ . 1 . 2]" 2
28 1 28 LEU HB3 1 29 ALA H . . 3.210 2.570 2.435 2.792 . 0 0 "[ . 1 . 2]" 2
29 1 29 ALA H 1 29 ALA MB . . 2.830 2.124 2.027 2.239 . 0 0 "[ . 1 . 2]" 2
30 1 27 HIS H 1 29 ALA H . . 4.690 4.330 3.979 4.532 . 0 0 "[ . 1 . 2]" 2
31 1 27 HIS HA 1 29 ALA H . . 4.770 4.618 4.373 4.758 . 0 0 "[ . 1 . 2]" 2
32 1 28 LEU HG 1 29 ALA H . . 4.110 3.328 3.085 3.742 . 0 0 "[ . 1 . 2]" 2
33 1 28 LEU HB2 1 29 ALA H . . 4.140 3.932 3.853 4.067 . 0 0 "[ . 1 . 2]" 2
34 1 28 LEU MD2 1 29 ALA H . . 4.540 4.127 3.911 4.452 . 0 0 "[ . 1 . 2]" 2
35 1 28 LEU MD1 1 29 ALA H . . 4.930 4.220 4.087 4.439 . 0 0 "[ . 1 . 2]" 2
36 1 17 GLU H 1 18 CYS HA . . 5.260 4.926 4.811 5.251 . 0 0 "[ . 1 . 2]" 2
37 1 15 CYS HA 1 17 GLU H . . 4.000 3.543 3.468 3.572 . 0 0 "[ . 1 . 2]" 2
38 1 15 CYS HB3 1 17 GLU H . . 4.480 3.478 3.343 4.003 . 0 0 "[ . 1 . 2]" 2
39 1 16 ASN QB 1 17 GLU H . . 3.630 3.614 3.295 3.666 0.036 13 0 "[ . 1 . 2]" 2
40 1 17 GLU H 1 17 GLU QB . . 2.820 2.619 2.582 2.670 . 0 0 "[ . 1 . 2]" 2
41 1 17 GLU H 1 17 GLU HG3 . . 3.910 3.808 3.434 3.910 . 0 0 "[ . 1 . 2]" 2
42 1 17 GLU H 1 17 GLU HG2 . . 3.900 2.322 1.882 2.443 . 0 0 "[ . 1 . 2]" 2
43 1 12 PRO HG3 1 13 TYR H . . 4.560 4.175 3.971 4.315 . 0 0 "[ . 1 . 2]" 2
44 1 12 PRO HG2 1 13 TYR H . . 4.560 2.762 2.490 2.949 . 0 0 "[ . 1 . 2]" 2
45 1 13 TYR H 1 28 LEU MD2 . . 5.410 5.025 4.749 5.194 . 0 0 "[ . 1 . 2]" 2
46 1 13 TYR H 1 21 VAL MG1 . . 4.230 3.565 3.315 3.729 . 0 0 "[ . 1 . 2]" 2
47 1 13 TYR H 1 14 LYS H . . 4.390 4.294 4.133 4.392 0.002 15 0 "[ . 1 . 2]" 2
48 1 13 TYR H 1 13 TYR QD . . 3.480 2.415 1.949 2.839 . 0 0 "[ . 1 . 2]" 2
49 1 12 PRO HA 1 13 TYR H . . 3.550 3.451 3.409 3.505 . 0 0 "[ . 1 . 2]" 2
50 1 12 PRO HD2 1 13 TYR H . . 4.120 2.726 2.655 2.793 . 0 0 "[ . 1 . 2]" 2
51 1 13 TYR H 1 13 TYR HB2 . . 3.170 2.586 2.470 2.734 . 0 0 "[ . 1 . 2]" 2
52 1 13 TYR H 1 22 PHE HB2 . . 5.500 5.358 5.166 5.508 0.008 11 0 "[ . 1 . 2]" 2
53 1 12 PRO HB3 1 13 TYR H . . 4.360 4.305 4.195 4.376 0.016 17 0 "[ . 1 . 2]" 2
54 1 15 CYS H 1 17 GLU H . . 5.500 5.074 4.920 5.496 . 0 0 "[ . 1 . 2]" 2
55 1 15 CYS H 1 22 PHE H . . 5.500 5.075 4.908 5.402 . 0 0 "[ . 1 . 2]" 2
56 1 15 CYS H 1 22 PHE QD . . 4.590 3.979 3.587 4.355 . 0 0 "[ . 1 . 2]" 2
57 1 15 CYS H 1 22 PHE QE . . 4.230 3.473 2.708 4.030 . 0 0 "[ . 1 . 2]" 2
58 1 14 LYS HA 1 15 CYS H . . 2.780 2.219 2.151 2.326 . 0 0 "[ . 1 . 2]" 2
59 1 15 CYS H 1 15 CYS HB3 . . 3.070 2.528 2.477 2.601 . 0 0 "[ . 1 . 2]" 2
60 1 15 CYS H 1 15 CYS HB2 . . 3.220 2.635 2.472 2.767 . 0 0 "[ . 1 . 2]" 2
61 1 14 LYS HB3 1 15 CYS H . . 4.560 4.101 3.556 4.351 . 0 0 "[ . 1 . 2]" 2
62 1 14 LYS HB2 1 15 CYS H . . 4.200 3.960 3.658 4.094 . 0 0 "[ . 1 . 2]" 2
63 1 14 LYS HG2 1 15 CYS H . . 3.830 3.135 2.041 3.867 0.037 8 0 "[ . 1 . 2]" 2
64 1 14 LYS HG3 1 15 CYS H . . 3.830 2.647 2.133 3.224 . 0 0 "[ . 1 . 2]" 2
65 1 15 CYS H 1 21 VAL MG2 . . 4.320 3.966 3.699 4.287 . 0 0 "[ . 1 . 2]" 2
66 1 22 PHE HB3 1 23 THR H . . 4.920 2.528 2.344 2.757 . 0 0 "[ . 1 . 2]" 2
67 1 31 HIS H 1 32 ARG QG . . 4.930 4.403 3.979 4.854 . 0 0 "[ . 1 . 2]" 2
68 1 31 HIS H 1 32 ARG H . . 3.300 2.784 2.392 3.048 . 0 0 "[ . 1 . 2]" 2
69 1 28 LEU H 1 31 HIS H . . 5.270 4.692 4.475 4.946 . 0 0 "[ . 1 . 2]" 2
70 1 31 HIS H 1 31 HIS HD2 . . 5.500 4.864 4.557 5.088 . 0 0 "[ . 1 . 2]" 2
71 1 27 HIS HA 1 31 HIS H . . 4.420 4.183 3.808 4.431 0.011 18 0 "[ . 1 . 2]" 2
72 1 31 HIS H 1 31 HIS HB3 . . 2.860 2.334 2.234 2.481 . 0 0 "[ . 1 . 2]" 2
73 1 31 HIS H 1 31 HIS HB2 . . 3.060 2.794 2.630 3.042 . 0 0 "[ . 1 . 2]" 2
74 1 30 ARG QB 1 31 HIS H . . 3.670 3.116 2.295 3.714 0.044 18 0 "[ . 1 . 2]" 2
75 1 30 ARG HG3 1 31 HIS H . . 4.970 3.416 2.104 4.816 . 0 0 "[ . 1 . 2]" 2
76 1 29 ALA MB 1 31 HIS H . . 4.960 4.436 4.105 4.788 . 0 0 "[ . 1 . 2]" 2
77 1 28 LEU MD1 1 31 HIS H . . 4.650 4.475 4.327 4.620 . 0 0 "[ . 1 . 2]" 2
78 1 35 HIS H 1 36 THR H . . 4.010 2.897 2.317 3.751 . 0 0 "[ . 1 . 2]" 2
79 1 32 ARG HA 1 35 HIS H . . 4.170 3.621 3.430 3.823 . 0 0 "[ . 1 . 2]" 2
80 1 35 HIS H 1 35 HIS HB2 . . 3.840 2.462 2.330 2.574 . 0 0 "[ . 1 . 2]" 2
81 1 34 VAL MG2 1 35 HIS H . . 4.050 2.024 1.869 2.200 . 0 0 "[ . 1 . 2]" 2
82 1 34 VAL H 1 35 HIS H . . 3.330 2.860 2.782 2.930 . 0 0 "[ . 1 . 2]" 2
83 1 35 HIS H 1 35 HIS HD2 . . 4.230 2.905 2.553 3.326 . 0 0 "[ . 1 . 2]" 2
84 1 33 ARG HA 1 35 HIS H . . 4.410 3.817 3.552 4.314 . 0 0 "[ . 1 . 2]" 2
85 1 35 HIS H 1 35 HIS HB3 . . 3.840 3.626 3.577 3.680 . 0 0 "[ . 1 . 2]" 2
86 1 34 VAL HB 1 35 HIS H . . 4.120 3.891 3.645 4.074 . 0 0 "[ . 1 . 2]" 2
87 1 34 VAL MG1 1 35 HIS H . . 4.440 3.913 3.778 4.052 . 0 0 "[ . 1 . 2]" 2
88 1 20 LYS HA 1 21 VAL H . . 2.680 2.382 2.167 2.533 . 0 0 "[ . 1 . 2]" 2
89 1 21 VAL H 1 21 VAL HB . . 3.240 2.876 2.639 2.986 . 0 0 "[ . 1 . 2]" 2
90 1 20 LYS HG3 1 21 VAL H . . 5.350 4.739 4.481 5.072 . 0 0 "[ . 1 . 2]" 2
91 1 20 LYS HB3 1 21 VAL H . . 4.180 2.561 2.177 3.205 . 0 0 "[ . 1 . 2]" 2
92 1 20 LYS HG2 1 21 VAL H . . 4.140 3.711 3.309 4.148 0.008 16 0 "[ . 1 . 2]" 2
93 1 21 VAL H 1 21 VAL MG2 . . 3.060 2.537 1.993 2.855 . 0 0 "[ . 1 . 2]" 2
94 1 20 LYS HB2 1 21 VAL H . . 4.180 3.859 3.587 4.242 0.062 7 0 "[ . 1 . 2]" 2
95 1 32 ARG H 1 33 ARG H . . 3.360 2.904 2.829 2.955 . 0 0 "[ . 1 . 2]" 2
96 1 33 ARG H 1 34 VAL H . . 3.400 2.884 2.776 2.992 . 0 0 "[ . 1 . 2]" 2
97 1 31 HIS H 1 33 ARG H . . 4.710 4.112 3.816 4.389 . 0 0 "[ . 1 . 2]" 2
98 1 33 ARG H 1 33 ARG QD . . 4.390 3.816 3.516 4.156 . 0 0 "[ . 1 . 2]" 2
99 1 32 ARG HB3 1 33 ARG H . . 4.020 3.736 3.449 3.975 . 0 0 "[ . 1 . 2]" 2
100 1 28 LEU HB3 1 30 ARG H . . 5.500 5.105 4.856 5.340 . 0 0 "[ . 1 . 2]" 2
101 1 30 ARG H 1 32 ARG QG . . 5.500 5.286 4.857 5.507 0.007 18 0 "[ . 1 . 2]" 2
102 1 29 ALA H 1 30 ARG H . . 3.320 2.786 2.576 2.903 . 0 0 "[ . 1 . 2]" 2
103 1 30 ARG H 1 32 ARG H . . 4.680 4.418 4.186 4.633 . 0 0 "[ . 1 . 2]" 2
104 1 30 ARG H 1 31 HIS H . . 3.200 2.612 2.444 2.817 . 0 0 "[ . 1 . 2]" 2
105 1 13 TYR QD 1 14 LYS H . . 4.790 4.578 4.269 4.808 0.018 17 0 "[ . 1 . 2]" 2
106 1 13 TYR HA 1 14 LYS H . . 2.790 2.155 2.137 2.189 . 0 0 "[ . 1 . 2]" 2
107 1 27 HIS HA 1 30 ARG H . . 3.800 3.719 3.567 3.807 0.007 7 0 "[ . 1 . 2]" 2
108 1 30 ARG H 1 30 ARG QD . . 4.160 3.608 1.925 4.175 0.015 13 0 "[ . 1 . 2]" 2
109 1 13 TYR HB3 1 14 LYS H . . 3.870 3.702 3.498 3.875 0.005 11 0 "[ . 1 . 2]" 2
110 1 30 ARG H 1 30 ARG QB . . 2.770 2.413 2.260 2.543 . 0 0 "[ . 1 . 2]" 2
111 1 14 LYS H 1 14 LYS HB3 . . 3.250 2.689 2.555 2.991 . 0 0 "[ . 1 . 2]" 2
112 1 30 ARG H 1 30 ARG HG2 . . 4.120 2.774 2.070 4.066 . 0 0 "[ . 1 . 2]" 2
113 1 30 ARG H 1 30 ARG HG3 . . 4.120 3.144 2.179 3.971 . 0 0 "[ . 1 . 2]" 2
114 1 14 LYS H 1 14 LYS HB2 . . 3.650 3.363 3.134 3.476 . 0 0 "[ . 1 . 2]" 2
115 1 29 ALA MB 1 30 ARG H . . 3.150 2.512 2.341 2.656 . 0 0 "[ . 1 . 2]" 2
116 1 14 LYS H 1 28 LEU MD2 . . 3.670 2.930 2.462 3.354 . 0 0 "[ . 1 . 2]" 2
117 1 28 LEU H 1 30 ARG H . . 4.440 4.232 3.916 4.431 . 0 0 "[ . 1 . 2]" 2
118 1 14 LYS H 1 21 VAL MG1 . . 4.580 4.311 4.162 4.540 . 0 0 "[ . 1 . 2]" 2
119 1 14 LYS H 1 15 CYS H . . 4.560 4.350 4.252 4.436 . 0 0 "[ . 1 . 2]" 2
120 1 31 HIS HA 1 34 VAL H . . 4.740 3.634 3.506 3.791 . 0 0 "[ . 1 . 2]" 2
121 1 33 ARG HB2 1 34 VAL H . . 4.140 2.739 2.455 3.976 . 0 0 "[ . 1 . 2]" 2
122 1 33 ARG HB3 1 34 VAL H . . 4.140 3.539 3.373 4.065 . 0 0 "[ . 1 . 2]" 2
123 1 34 VAL H 1 34 VAL MG1 . . 3.330 1.975 1.863 2.249 . 0 0 "[ . 1 . 2]" 2
124 1 34 VAL H 1 34 VAL MG2 . . 3.370 2.374 2.286 2.556 . 0 0 "[ . 1 . 2]" 2
125 1 32 ARG HA 1 34 VAL H . . 4.370 4.146 3.870 4.308 . 0 0 "[ . 1 . 2]" 2
126 1 28 LEU MD1 1 32 ARG H . . 4.430 3.519 3.380 3.778 . 0 0 "[ . 1 . 2]" 2
127 1 31 HIS HD2 1 32 ARG H . . 4.160 3.366 2.949 3.797 . 0 0 "[ . 1 . 2]" 2
128 1 29 ALA HA 1 32 ARG H . . 4.160 3.828 3.520 4.071 . 0 0 "[ . 1 . 2]" 2
129 1 31 HIS HB3 1 32 ARG H . . 3.410 2.515 2.424 2.722 . 0 0 "[ . 1 . 2]" 2
130 1 31 HIS HB2 1 32 ARG H . . 4.040 3.900 3.841 4.028 . 0 0 "[ . 1 . 2]" 2
131 1 32 ARG H 1 32 ARG QG . . 3.150 2.174 1.950 2.453 . 0 0 "[ . 1 . 2]" 2
132 1 32 ARG H 1 32 ARG HB2 . . 3.260 2.540 2.438 2.635 . 0 0 "[ . 1 . 2]" 2
133 1 23 THR MG 1 24 GLN H . . 4.650 2.151 1.850 3.079 . 0 0 "[ . 1 . 2]" 2
134 1 23 THR H 1 24 GLN H . . 4.250 2.354 2.153 2.580 . 0 0 "[ . 1 . 2]" 2
135 1 22 PHE HB3 1 24 GLN H . . 3.420 2.847 2.508 3.096 . 0 0 "[ . 1 . 2]" 2
136 1 24 GLN H 1 27 HIS HB2 . . 3.650 3.455 3.224 3.622 . 0 0 "[ . 1 . 2]" 2
137 1 22 PHE HB2 1 24 GLN H . . 3.910 3.490 2.830 3.903 . 0 0 "[ . 1 . 2]" 2
138 1 24 GLN H 1 24 GLN HG3 . . 4.380 3.775 3.072 4.380 . 0 0 "[ . 1 . 2]" 2
139 1 24 GLN H 1 24 GLN HG2 . . 4.380 3.497 2.966 4.382 0.002 20 0 "[ . 1 . 2]" 2
140 1 17 GLU HG3 1 18 CYS H . . 4.720 4.599 4.489 4.719 . 0 0 "[ . 1 . 2]" 2
141 1 10 GLU HA 1 11 LYS H . . 3.140 2.384 2.140 3.129 . 0 0 "[ . 1 . 2]" 2
142 1 11 LYS H 1 12 PRO HD3 . . 5.000 4.701 3.746 5.023 0.023 17 0 "[ . 1 . 2]" 2
143 1 10 GLU HB2 1 11 LYS H . . 4.830 4.050 2.565 4.633 . 0 0 "[ . 1 . 2]" 2
144 1 11 LYS H 1 11 LYS QB . . 3.690 2.608 2.244 2.890 . 0 0 "[ . 1 . 2]" 2
145 1 17 GLU H 1 18 CYS H . . 3.000 2.372 2.207 2.710 . 0 0 "[ . 1 . 2]" 2
146 1 18 CYS H 1 19 GLY H . . 2.960 2.152 2.023 2.277 . 0 0 "[ . 1 . 2]" 2
147 1 19 GLY H 1 20 LYS H . . 3.110 1.934 1.839 2.177 . 0 0 "[ . 1 . 2]" 2
148 1 15 CYS HA 1 18 CYS H . . 5.500 5.007 4.922 5.110 . 0 0 "[ . 1 . 2]" 2
149 1 15 CYS HA 1 20 LYS H . . 5.500 4.765 4.569 4.932 . 0 0 "[ . 1 . 2]" 2
150 1 16 ASN HA 1 18 CYS H . . 5.500 4.701 4.374 4.927 . 0 0 "[ . 1 . 2]" 2
151 1 18 CYS H 1 18 CYS HB3 . . 3.440 3.034 2.961 3.140 . 0 0 "[ . 1 . 2]" 2
152 1 10 GLU HB3 1 11 LYS H . . 4.830 3.988 2.102 4.581 . 0 0 "[ . 1 . 2]" 2
153 1 11 LYS H 1 11 LYS HG2 . . 4.970 3.701 1.895 4.886 . 0 0 "[ . 1 . 2]" 2
154 1 11 LYS H 1 11 LYS HG3 . . 4.970 3.747 2.580 4.597 . 0 0 "[ . 1 . 2]" 2
155 1 17 GLU QB 1 18 CYS H . . 3.100 2.269 2.104 2.393 . 0 0 "[ . 1 . 2]" 2
156 1 15 CYS H 1 20 LYS H . . 4.360 3.149 2.721 3.363 . 0 0 "[ . 1 . 2]" 2
157 1 20 LYS H 1 21 VAL H . . 4.780 4.523 4.422 4.562 . 0 0 "[ . 1 . 2]" 2
158 1 15 CYS HB3 1 20 LYS H . . 3.280 1.992 1.891 2.164 . 0 0 "[ . 1 . 2]" 2
159 1 20 LYS H 1 20 LYS HG3 . . 3.580 3.099 2.820 3.267 . 0 0 "[ . 1 . 2]" 2
160 1 20 LYS H 1 20 LYS HB2 . . 3.790 2.331 2.226 2.515 . 0 0 "[ . 1 . 2]" 2
161 1 20 LYS H 1 20 LYS HB3 . . 3.790 3.581 3.494 3.700 . 0 0 "[ . 1 . 2]" 2
162 1 13 TYR HB3 1 28 LEU H . . 5.030 4.752 4.457 4.965 . 0 0 "[ . 1 . 2]" 2
163 1 22 PHE QD 1 28 LEU H . . 4.640 4.197 3.979 4.518 . 0 0 "[ . 1 . 2]" 2
164 1 25 ASN HA 1 28 LEU H . . 3.770 3.422 3.121 3.625 . 0 0 "[ . 1 . 2]" 2
165 1 22 PHE HB3 1 28 LEU H . . 4.360 3.868 3.582 4.271 . 0 0 "[ . 1 . 2]" 2
166 1 27 HIS HB2 1 28 LEU H . . 3.390 2.547 2.276 2.827 . 0 0 "[ . 1 . 2]" 2
167 1 22 PHE HB2 1 28 LEU H . . 4.300 3.616 3.385 3.968 . 0 0 "[ . 1 . 2]" 2
168 1 28 LEU H 1 28 LEU HB3 . . 3.020 2.321 2.255 2.422 . 0 0 "[ . 1 . 2]" 2
169 1 28 LEU H 1 28 LEU HG . . 4.530 4.340 4.245 4.432 . 0 0 "[ . 1 . 2]" 2
170 1 28 LEU H 1 29 ALA MB . . 4.400 4.278 4.104 4.405 0.005 15 0 "[ . 1 . 2]" 2
171 1 28 LEU H 1 28 LEU HB2 . . 3.230 2.721 2.599 2.862 . 0 0 "[ . 1 . 2]" 2
172 1 28 LEU H 1 28 LEU MD1 . . 4.340 4.173 4.129 4.269 . 0 0 "[ . 1 . 2]" 2
173 1 11 LYS HG2 1 23 THR HA . . 5.030 3.111 1.999 4.743 . 0 0 "[ . 1 . 2]" 2
174 1 11 LYS HG3 1 23 THR HA . . 5.030 3.260 2.037 5.009 . 0 0 "[ . 1 . 2]" 2
175 1 14 LYS HA 1 14 LYS HG2 . . 4.170 3.386 2.858 3.884 . 0 0 "[ . 1 . 2]" 2
176 1 14 LYS HA 1 14 LYS HG3 . . 4.170 2.774 2.525 2.966 . 0 0 "[ . 1 . 2]" 2
177 1 14 LYS HG2 1 21 VAL MG2 . . 4.400 3.970 3.437 4.398 . 0 0 "[ . 1 . 2]" 2
178 1 14 LYS HG3 1 21 VAL MG2 . . 4.400 2.819 1.939 4.252 . 0 0 "[ . 1 . 2]" 2
179 1 14 LYS QD 1 19 GLY HA2 . . 4.610 4.091 3.212 4.572 . 0 0 "[ . 1 . 2]" 2
180 1 14 LYS HG2 1 19 GLY HA2 . . 4.400 3.887 3.145 4.394 . 0 0 "[ . 1 . 2]" 2
181 1 14 LYS HG3 1 19 GLY HA2 . . 4.400 3.671 3.134 4.292 . 0 0 "[ . 1 . 2]" 2
182 1 16 ASN HA 1 19 GLY HA2 . . 4.860 4.222 3.622 4.444 . 0 0 "[ . 1 . 2]" 2
183 1 13 TYR HA 1 13 TYR QD . . 3.310 2.901 2.687 3.182 . 0 0 "[ . 1 . 2]" 2
184 1 13 TYR QD 1 22 PHE HB2 . . 4.540 4.370 4.204 4.535 . 0 0 "[ . 1 . 2]" 2
185 1 13 TYR QD 1 28 LEU HB3 . . 5.350 4.002 3.463 4.289 . 0 0 "[ . 1 . 2]" 2
186 1 13 TYR QD 1 28 LEU HB2 . . 4.690 4.390 3.869 4.681 . 0 0 "[ . 1 . 2]" 2
187 1 13 TYR QD 1 28 LEU MD2 . . 3.600 2.740 2.203 3.060 . 0 0 "[ . 1 . 2]" 2
188 1 28 LEU MD1 1 31 HIS HD2 . . 3.360 2.682 2.426 3.108 . 0 0 "[ . 1 . 2]" 2
189 1 14 LYS HA 1 28 LEU MD1 . . 4.730 3.691 3.418 3.963 . 0 0 "[ . 1 . 2]" 2
190 1 15 CYS HA 1 28 LEU MD1 . . 3.380 2.411 1.993 2.861 . 0 0 "[ . 1 . 2]" 2
191 1 42 GLY HA3 1 43 PRO QD . . 3.560 2.697 1.958 3.462 . 0 0 "[ . 1 . 2]" 2
192 1 28 LEU MD1 1 32 ARG HD2 . . 4.880 3.651 3.103 4.500 . 0 0 "[ . 1 . 2]" 2
193 1 15 CYS HB2 1 28 LEU MD1 . . 3.350 2.408 2.117 2.695 . 0 0 "[ . 1 . 2]" 2
194 1 28 LEU MD1 1 32 ARG QG . . 3.480 2.461 2.161 2.619 . 0 0 "[ . 1 . 2]" 2
195 1 28 LEU HB2 1 28 LEU MD1 . . 3.460 2.351 2.232 2.447 . 0 0 "[ . 1 . 2]" 2
196 1 14 LYS HA 1 22 PHE QD . . 4.650 3.468 2.835 3.897 . 0 0 "[ . 1 . 2]" 2
197 1 28 LEU MD1 1 32 ARG HA . . 4.880 4.385 4.130 4.522 . 0 0 "[ . 1 . 2]" 2
198 1 22 PHE HB3 1 23 THR MG . . 4.810 3.648 3.460 4.038 . 0 0 "[ . 1 . 2]" 2
199 1 22 PHE QD 1 27 HIS HB3 . . 3.490 2.798 2.272 3.320 . 0 0 "[ . 1 . 2]" 2
200 1 22 PHE QD 1 27 HIS HB2 . . 3.970 3.125 2.605 3.538 . 0 0 "[ . 1 . 2]" 2
201 1 13 TYR HB3 1 22 PHE QD . . 4.160 3.729 3.464 4.001 . 0 0 "[ . 1 . 2]" 2
202 1 13 TYR HB2 1 22 PHE QD . . 4.540 3.928 3.602 4.192 . 0 0 "[ . 1 . 2]" 2
203 1 23 THR MG 1 24 GLN HG2 . . 4.810 2.686 1.951 4.068 . 0 0 "[ . 1 . 2]" 2
204 1 23 THR MG 1 24 GLN HG3 . . 4.810 2.766 1.972 3.647 . 0 0 "[ . 1 . 2]" 2
205 1 22 PHE QD 1 28 LEU HB3 . . 4.400 4.211 3.956 4.398 . 0 0 "[ . 1 . 2]" 2
206 1 22 PHE QD 1 28 LEU HG . . 5.230 4.808 4.448 5.045 . 0 0 "[ . 1 . 2]" 2
207 1 22 PHE QD 1 28 LEU HB2 . . 3.740 2.523 2.241 2.746 . 0 0 "[ . 1 . 2]" 2
208 1 22 PHE QD 1 28 LEU MD1 . . 3.400 2.466 2.139 2.858 . 0 0 "[ . 1 . 2]" 2
209 1 15 CYS H 1 21 VAL MG1 . . 4.980 4.689 4.524 4.972 . 0 0 "[ . 1 . 2]" 2
210 1 21 VAL H 1 21 VAL MG1 . . 4.020 3.925 3.829 3.991 . 0 0 "[ . 1 . 2]" 2
211 1 14 LYS HA 1 21 VAL MG1 . . 3.740 2.996 2.834 3.311 . 0 0 "[ . 1 . 2]" 2
212 1 20 LYS HA 1 21 VAL MG1 . . 5.500 5.371 5.298 5.439 . 0 0 "[ . 1 . 2]" 2
213 1 13 TYR HB2 1 21 VAL MG1 . . 4.330 3.679 3.465 3.932 . 0 0 "[ . 1 . 2]" 2
214 1 14 LYS HB3 1 21 VAL MG1 . . 4.110 4.032 3.872 4.123 0.013 18 0 "[ . 1 . 2]" 2
215 1 14 LYS HB2 1 21 VAL MG1 . . 3.550 2.568 2.342 2.770 . 0 0 "[ . 1 . 2]" 2
216 1 22 PHE HB2 1 27 HIS HB2 . . 3.910 3.464 3.168 3.760 . 0 0 "[ . 1 . 2]" 2
217 1 13 TYR HB3 1 22 PHE HB2 . . 4.030 3.164 2.852 3.392 . 0 0 "[ . 1 . 2]" 2
218 1 13 TYR HB2 1 22 PHE HB2 . . 4.210 2.871 2.719 3.132 . 0 0 "[ . 1 . 2]" 2
219 1 13 TYR HB2 1 22 PHE HB3 . . 4.540 4.306 4.123 4.533 . 0 0 "[ . 1 . 2]" 2
220 1 22 PHE HB3 1 28 LEU HB3 . . 5.310 5.077 4.921 5.277 . 0 0 "[ . 1 . 2]" 2
221 1 22 PHE HB2 1 28 LEU HB3 . . 4.550 3.971 3.797 4.134 . 0 0 "[ . 1 . 2]" 2
222 1 28 LEU HG 1 32 ARG HD2 . . 4.900 3.686 2.707 4.899 . 0 0 "[ . 1 . 2]" 2
223 1 28 LEU HG 1 32 ARG HD3 . . 4.900 4.175 3.260 4.907 0.007 8 0 "[ . 1 . 2]" 2
224 1 22 PHE HB3 1 28 LEU HB2 . . 4.220 3.980 3.862 4.092 . 0 0 "[ . 1 . 2]" 2
225 1 22 PHE HB2 1 28 LEU HB2 . . 3.770 2.669 2.540 2.807 . 0 0 "[ . 1 . 2]" 2
226 1 22 PHE HB3 1 28 LEU MD2 . . 5.500 5.442 5.250 5.504 0.004 19 0 "[ . 1 . 2]" 2
227 1 22 PHE HB3 1 28 LEU MD1 . . 5.500 5.127 4.929 5.284 . 0 0 "[ . 1 . 2]" 2
228 1 28 LEU MD1 1 32 ARG HD3 . . 4.880 4.037 2.400 4.499 . 0 0 "[ . 1 . 2]" 2
229 1 22 PHE HB2 1 28 LEU MD1 . . 4.540 4.073 3.850 4.380 . 0 0 "[ . 1 . 2]" 2
230 1 27 HIS HA 1 30 ARG QD . . 4.300 2.549 1.958 4.055 . 0 0 "[ . 1 . 2]" 2
231 1 8 THR HA 1 8 THR MG . . 3.230 2.569 2.203 3.206 . 0 0 "[ . 1 . 2]" 2
232 1 30 ARG HA 1 30 ARG QD . . 4.880 4.178 3.149 4.542 . 0 0 "[ . 1 . 2]" 2
233 1 30 ARG HA 1 33 ARG QD . . 5.200 3.786 2.292 5.199 . 0 0 "[ . 1 . 2]" 2
234 1 35 HIS HB3 1 36 THR MG . . 4.910 4.323 3.610 4.889 . 0 0 "[ . 1 . 2]" 2
235 1 35 HIS HB2 1 36 THR MG . . 4.910 3.520 3.126 4.228 . 0 0 "[ . 1 . 2]" 2
236 1 30 ARG QB 1 30 ARG QD . . 3.130 2.195 2.104 2.338 . 0 0 "[ . 1 . 2]" 2
237 1 33 ARG HB2 1 33 ARG QD . . 3.800 2.904 2.221 3.507 . 0 0 "[ . 1 . 2]" 2
238 1 15 CYS HB3 1 22 PHE QE . . 4.070 3.619 3.272 3.945 . 0 0 "[ . 1 . 2]" 2
239 1 22 PHE QE 1 27 HIS HB3 . . 4.710 3.949 3.493 4.350 . 0 0 "[ . 1 . 2]" 2
240 1 22 PHE QE 1 31 HIS HB3 . . 4.200 3.507 3.114 3.735 . 0 0 "[ . 1 . 2]" 2
241 1 15 CYS HB2 1 22 PHE QE . . 3.510 2.434 2.032 2.907 . 0 0 "[ . 1 . 2]" 2
242 1 20 LYS HB2 1 22 PHE QE . . 3.950 3.028 2.682 3.415 . 0 0 "[ . 1 . 2]" 2
243 1 20 LYS HB3 1 22 PHE QE . . 3.950 3.156 2.725 3.695 . 0 0 "[ . 1 . 2]" 2
244 1 22 PHE QE 1 28 LEU MD1 . . 3.630 2.273 1.954 2.589 . 0 0 "[ . 1 . 2]" 2
245 1 21 VAL MG2 1 22 PHE H . . 4.270 4.021 3.915 4.165 . 0 0 "[ . 1 . 2]" 2
246 1 14 LYS HA 1 21 VAL MG2 . . 4.140 3.223 2.853 3.728 . 0 0 "[ . 1 . 2]" 2
247 1 14 LYS QD 1 21 VAL MG2 . . 3.460 2.629 1.674 3.486 0.026 11 0 "[ . 1 . 2]" 2
248 1 14 LYS QE 1 19 GLY H . . 4.810 4.613 4.021 4.812 0.002 17 0 "[ . 1 . 2]" 2
249 1 11 LYS QE 1 23 THR HB . . 4.470 3.251 2.057 4.441 . 0 0 "[ . 1 . 2]" 2
250 1 14 LYS QE 1 19 GLY HA3 . . 4.180 3.545 2.901 4.166 . 0 0 "[ . 1 . 2]" 2
251 1 14 LYS QE 1 19 GLY HA2 . . 3.710 2.510 1.957 2.905 . 0 0 "[ . 1 . 2]" 2
252 1 14 LYS QE 1 21 VAL MG2 . . 4.180 3.460 2.531 4.191 0.011 7 0 "[ . 1 . 2]" 2
253 1 31 HIS HE1 1 34 VAL MG1 . . 3.890 3.546 3.119 3.900 0.010 15 0 "[ . 1 . 2]" 2
254 1 34 VAL HA 1 34 VAL HB . . 2.970 2.435 2.387 2.485 . 0 0 "[ . 1 . 2]" 2
255 1 14 LYS HB3 1 14 LYS QE . . 4.630 3.966 3.095 4.385 . 0 0 "[ . 1 . 2]" 2
256 1 34 VAL HA 1 34 VAL MG1 . . 3.180 2.390 2.252 2.467 . 0 0 "[ . 1 . 2]" 2
257 1 34 VAL HA 1 34 VAL MG2 . . 3.480 3.192 3.181 3.202 . 0 0 "[ . 1 . 2]" 2
258 1 12 PRO HA 1 13 TYR QD . . 5.430 5.264 4.733 5.430 . 0 0 "[ . 1 . 2]" 2
259 1 12 PRO HA 1 21 VAL MG1 . . 5.020 4.911 4.168 5.027 0.007 19 0 "[ . 1 . 2]" 2
260 1 22 PHE HZ 1 31 HIS HB3 . . 4.380 3.218 2.778 3.617 . 0 0 "[ . 1 . 2]" 2
261 1 22 PHE HZ 1 31 HIS HB2 . . 3.890 2.846 2.509 3.201 . 0 0 "[ . 1 . 2]" 2
262 1 20 LYS HD2 1 22 PHE HZ . . 4.530 3.475 2.505 4.533 0.003 19 0 "[ . 1 . 2]" 2
263 1 20 LYS HD3 1 22 PHE HZ . . 4.530 3.179 2.360 3.763 . 0 0 "[ . 1 . 2]" 2
264 1 20 LYS HB3 1 22 PHE HZ . . 4.660 3.170 2.795 3.608 . 0 0 "[ . 1 . 2]" 2
265 1 20 LYS HG2 1 22 PHE HZ . . 5.390 5.064 4.539 5.343 . 0 0 "[ . 1 . 2]" 2
266 1 13 TYR HB3 1 28 LEU HB3 . . 4.090 3.484 3.217 3.671 . 0 0 "[ . 1 . 2]" 2
267 1 13 TYR HB3 1 28 LEU HB2 . . 3.780 2.930 2.704 3.115 . 0 0 "[ . 1 . 2]" 2
268 1 28 LEU HB3 1 28 LEU MD2 . . 3.330 2.304 2.209 2.411 . 0 0 "[ . 1 . 2]" 2
269 1 28 LEU HB2 1 28 LEU MD2 . . 3.630 2.364 2.273 2.433 . 0 0 "[ . 1 . 2]" 2
270 1 26 SER HA 1 29 ALA MB . . 3.210 2.664 2.428 2.999 . 0 0 "[ . 1 . 2]" 2
271 1 28 LEU HA 1 29 ALA MB . . 5.500 5.019 4.996 5.038 . 0 0 "[ . 1 . 2]" 2
272 1 29 ALA MB 1 30 ARG QD . . 5.500 4.728 2.711 5.503 0.003 11 0 "[ . 1 . 2]" 2
273 1 28 LEU HB3 1 29 ALA MB . . 4.170 4.033 3.877 4.114 . 0 0 "[ . 1 . 2]" 2
274 1 29 ALA MB 1 30 ARG QB . . 4.410 3.949 3.674 4.289 . 0 0 "[ . 1 . 2]" 2
275 1 34 VAL MG2 1 35 HIS HD2 . . 4.870 2.403 2.066 2.741 . 0 0 "[ . 1 . 2]" 2
276 1 26 SER QB 1 28 LEU H . . 4.970 4.618 4.360 4.937 . 0 0 "[ . 1 . 2]" 2
277 1 35 HIS HB3 1 35 HIS HD2 . . 3.950 3.847 3.765 3.915 . 0 0 "[ . 1 . 2]" 2
278 1 35 HIS HB2 1 35 HIS HD2 . . 3.950 2.757 2.703 2.832 . 0 0 "[ . 1 . 2]" 2
279 1 32 ARG HB3 1 35 HIS HD2 . . 4.630 4.102 3.649 4.441 . 0 0 "[ . 1 . 2]" 2
280 1 26 SER QB 1 29 ALA MB . . 4.540 4.266 4.068 4.510 . 0 0 "[ . 1 . 2]" 2
281 1 17 GLU QB 1 35 HIS HD2 . . 4.100 3.229 2.518 3.711 . 0 0 "[ . 1 . 2]" 2
282 1 15 CYS H 1 31 HIS HD2 . . 5.190 5.090 4.804 5.192 0.002 17 0 "[ . 1 . 2]" 2
283 1 31 HIS HD2 1 35 HIS HD2 . . 4.300 4.191 3.991 4.303 0.003 15 0 "[ . 1 . 2]" 2
284 1 22 PHE HZ 1 31 HIS HD2 . . 4.840 3.187 2.804 3.729 . 0 0 "[ . 1 . 2]" 2
285 1 15 CYS HA 1 31 HIS HD2 . . 4.730 4.536 4.341 4.733 0.003 13 0 "[ . 1 . 2]" 2
286 1 31 HIS HA 1 31 HIS HD2 . . 4.890 4.708 4.599 4.806 . 0 0 "[ . 1 . 2]" 2
287 1 31 HIS HD2 1 32 ARG HA . . 3.880 3.449 3.178 3.792 . 0 0 "[ . 1 . 2]" 2
288 1 31 HIS HB3 1 31 HIS HD2 . . 3.640 2.716 2.692 2.744 . 0 0 "[ . 1 . 2]" 2
289 1 15 CYS HB2 1 31 HIS HD2 . . 3.230 2.568 2.287 2.737 . 0 0 "[ . 1 . 2]" 2
290 1 31 HIS HD2 1 32 ARG QG . . 3.910 3.280 2.812 3.722 . 0 0 "[ . 1 . 2]" 2
291 1 26 SER HA 1 30 ARG H . . 4.830 4.069 3.820 4.434 . 0 0 "[ . 1 . 2]" 2
292 1 26 SER HA 1 26 SER QB . . 2.750 2.375 2.178 2.480 . 0 0 "[ . 1 . 2]" 2
293 1 13 TYR HB2 1 22 PHE H . . 3.930 2.833 2.595 3.162 . 0 0 "[ . 1 . 2]" 2
294 1 13 TYR HB2 1 14 LYS H . . 4.770 4.328 4.260 4.438 . 0 0 "[ . 1 . 2]" 2
295 1 16 ASN QB 1 17 GLU HA . . 4.720 4.224 4.079 4.394 . 0 0 "[ . 1 . 2]" 2
296 1 13 TYR HB2 1 25 ASN HA . . 4.840 4.483 4.213 4.845 0.005 17 0 "[ . 1 . 2]" 2
297 1 13 TYR H 1 13 TYR HB3 . . 3.740 3.658 3.622 3.701 . 0 0 "[ . 1 . 2]" 2
298 1 13 TYR HB3 1 22 PHE HB3 . . 5.210 4.830 4.519 5.071 . 0 0 "[ . 1 . 2]" 2
299 1 12 PRO HD2 1 13 TYR HB2 . . 5.240 4.571 4.387 4.777 . 0 0 "[ . 1 . 2]" 2
300 1 13 TYR HB3 1 28 LEU HG . . 4.920 4.820 4.510 4.922 0.002 17 0 "[ . 1 . 2]" 2
301 1 32 ARG HA 1 35 HIS HD2 . . 3.510 2.170 2.004 2.428 . 0 0 "[ . 1 . 2]" 2
302 1 32 ARG HA 1 33 ARG HA . . 4.940 4.906 4.859 4.962 0.022 13 0 "[ . 1 . 2]" 2
303 1 31 HIS HB3 1 32 ARG HA . . 5.250 4.430 4.328 4.572 . 0 0 "[ . 1 . 2]" 2
304 1 32 ARG HA 1 32 ARG QG . . 3.750 2.392 2.220 2.777 . 0 0 "[ . 1 . 2]" 2
305 1 31 HIS HA 1 33 ARG H . . 4.830 3.829 3.590 4.273 . 0 0 "[ . 1 . 2]" 2
306 1 30 ARG HA 1 33 ARG H . . 4.660 3.807 3.635 4.102 . 0 0 "[ . 1 . 2]" 2
307 1 31 HIS HA 1 31 HIS HB2 . . 3.010 2.348 2.304 2.388 . 0 0 "[ . 1 . 2]" 2
308 1 17 GLU HA 1 17 GLU HG3 . . 3.950 3.806 3.730 3.891 . 0 0 "[ . 1 . 2]" 2
309 1 30 ARG HA 1 30 ARG HG3 . . 4.120 3.417 2.233 3.805 . 0 0 "[ . 1 . 2]" 2
310 1 31 HIS HA 1 34 VAL MG1 . . 4.160 2.921 2.194 3.232 . 0 0 "[ . 1 . 2]" 2
311 1 31 HIS HA 1 34 VAL MG2 . . 4.380 3.720 3.290 4.082 . 0 0 "[ . 1 . 2]" 2
312 1 17 GLU HA 1 17 GLU HG2 . . 3.970 3.326 3.194 3.448 . 0 0 "[ . 1 . 2]" 2
313 1 15 CYS HB3 1 17 GLU HG2 . . 4.790 4.757 4.706 4.804 0.014 13 0 "[ . 1 . 2]" 2
314 1 15 CYS HB2 1 17 GLU HG2 . . 5.490 4.793 4.704 4.924 . 0 0 "[ . 1 . 2]" 2
315 1 16 ASN QB 1 17 GLU HG2 . . 5.500 4.075 3.767 4.797 . 0 0 "[ . 1 . 2]" 2
316 1 20 LYS HA 1 20 LYS HG3 . . 3.650 2.991 2.736 3.170 . 0 0 "[ . 1 . 2]" 2
317 1 20 LYS HA 1 20 LYS HG2 . . 3.550 2.372 2.199 2.652 . 0 0 "[ . 1 . 2]" 2
318 1 20 LYS HA 1 21 VAL MG2 . . 3.740 3.145 2.949 3.377 . 0 0 "[ . 1 . 2]" 2
319 1 33 ARG HA 1 33 ARG QD . . 4.190 3.100 1.990 4.226 0.036 15 0 "[ . 1 . 2]" 2
320 1 32 ARG HB3 1 33 ARG HA . . 4.740 4.425 4.227 4.620 . 0 0 "[ . 1 . 2]" 2
321 1 33 ARG HA 1 33 ARG HG2 . . 4.090 2.870 2.282 4.229 0.139 19 0 "[ . 1 . 2]" 2
322 1 33 ARG HA 1 36 THR MG . . 4.340 2.696 1.905 4.069 . 0 0 "[ . 1 . 2]" 2
323 1 14 LYS HB2 1 14 LYS QE . . 4.710 3.915 3.036 4.221 . 0 0 "[ . 1 . 2]" 2
324 1 14 LYS HB3 1 21 VAL MG2 . . 5.040 4.126 3.633 4.745 . 0 0 "[ . 1 . 2]" 2
325 1 14 LYS HB2 1 21 VAL MG2 . . 4.370 2.696 2.000 3.577 . 0 0 "[ . 1 . 2]" 2
326 1 28 LEU HA 1 32 ARG H . . 4.580 4.043 3.723 4.230 . 0 0 "[ . 1 . 2]" 2
327 1 28 LEU HA 1 31 HIS H . . 4.010 3.471 3.345 3.568 . 0 0 "[ . 1 . 2]" 2
328 1 22 PHE QD 1 28 LEU HA . . 4.020 3.302 2.926 3.477 . 0 0 "[ . 1 . 2]" 2
329 1 28 LEU HA 1 31 HIS HA . . 5.430 5.261 5.047 5.411 . 0 0 "[ . 1 . 2]" 2
330 1 28 LEU HA 1 31 HIS HB2 . . 3.690 3.544 3.273 3.698 0.008 19 0 "[ . 1 . 2]" 2
331 1 28 LEU HA 1 28 LEU HG . . 4.040 3.341 3.226 3.399 . 0 0 "[ . 1 . 2]" 2
332 1 28 LEU HA 1 28 LEU MD1 . . 3.150 2.168 1.979 2.399 . 0 0 "[ . 1 . 2]" 2
333 1 13 TYR QD 1 25 ASN HA . . 3.690 2.719 2.035 3.354 . 0 0 "[ . 1 . 2]" 2
334 1 24 GLN HA 1 25 ASN HA . . 4.560 4.315 4.299 4.337 . 0 0 "[ . 1 . 2]" 2
335 1 13 TYR HB3 1 25 ASN HA . . 4.290 3.389 2.992 3.717 . 0 0 "[ . 1 . 2]" 2
336 1 25 ASN HA 1 28 LEU HB3 . . 3.400 2.613 2.277 2.789 . 0 0 "[ . 1 . 2]" 2
337 1 25 ASN HA 1 28 LEU HG . . 5.110 4.732 4.395 4.919 . 0 0 "[ . 1 . 2]" 2
338 1 25 ASN HA 1 28 LEU HB2 . . 3.960 3.701 3.412 3.957 . 0 0 "[ . 1 . 2]" 2
339 1 25 ASN HA 1 28 LEU MD2 . . 4.210 3.229 2.950 3.468 . 0 0 "[ . 1 . 2]" 2
340 1 20 LYS HA 1 21 VAL HB . . 4.980 4.812 4.679 4.997 0.017 18 0 "[ . 1 . 2]" 2
341 1 11 LYS QB 1 21 VAL HB . . 4.120 3.871 3.314 4.129 0.009 7 0 "[ . 1 . 2]" 2
342 1 20 LYS HB2 1 22 PHE HZ . . 4.660 3.337 2.671 3.906 . 0 0 "[ . 1 . 2]" 2
343 1 29 ALA HA 1 32 ARG QG . . 3.890 3.222 2.500 3.606 . 0 0 "[ . 1 . 2]" 2
344 1 29 ALA HA 1 32 ARG HB2 . . 3.980 3.422 3.048 3.855 . 0 0 "[ . 1 . 2]" 2
345 1 28 LEU HG 1 29 ALA HA . . 4.160 3.337 3.194 3.643 . 0 0 "[ . 1 . 2]" 2
346 1 28 LEU MD2 1 29 ALA HA . . 5.370 4.628 4.441 4.809 . 0 0 "[ . 1 . 2]" 2
347 1 28 LEU MD1 1 29 ALA HA . . 5.500 4.254 4.011 4.608 . 0 0 "[ . 1 . 2]" 2
348 1 11 LYS QB 1 12 PRO HD3 . . 4.500 3.672 3.340 4.431 . 0 0 "[ . 1 . 2]" 2
349 1 11 LYS QB 1 21 VAL MG1 . . 3.950 1.828 1.741 1.940 . 0 0 "[ . 1 . 2]" 2
350 1 18 CYS HB2 1 19 GLY H . . 4.630 3.532 3.444 3.651 . 0 0 "[ . 1 . 2]" 2
351 1 12 PRO HB2 1 13 TYR H . . 4.360 3.618 3.427 3.741 . 0 0 "[ . 1 . 2]" 2
352 1 18 CYS HB2 1 35 HIS HE1 . . 3.840 3.790 3.686 3.840 0.000 16 0 "[ . 1 . 2]" 2
353 1 18 CYS H 1 18 CYS HB2 . . 4.100 3.707 3.663 3.748 . 0 0 "[ . 1 . 2]" 2
354 1 22 PHE HB3 1 27 HIS HB2 . . 3.620 2.486 2.144 2.897 . 0 0 "[ . 1 . 2]" 2
355 1 34 VAL H 1 34 VAL HB . . 3.680 3.618 3.600 3.629 . 0 0 "[ . 1 . 2]" 2
356 1 13 TYR QE 1 24 GLN HA . . 3.670 3.428 2.430 3.668 . 0 0 "[ . 1 . 2]" 2
357 1 13 TYR QE 1 25 ASN HA . . 4.460 3.529 2.957 4.029 . 0 0 "[ . 1 . 2]" 2
358 1 13 TYR QE 1 25 ASN HB2 . . 4.460 2.782 2.000 3.712 . 0 0 "[ . 1 . 2]" 2
359 1 13 TYR QE 1 25 ASN HB3 . . 4.460 2.894 1.994 3.883 . 0 0 "[ . 1 . 2]" 2
360 1 13 TYR QE 1 28 LEU MD2 . . 5.000 4.596 4.089 4.920 . 0 0 "[ . 1 . 2]" 2
361 1 27 HIS HA 1 30 ARG QB . . 3.890 3.506 2.700 3.902 0.012 16 0 "[ . 1 . 2]" 2
362 1 18 CYS H 1 35 HIS HE1 . . 4.410 3.815 3.366 4.337 . 0 0 "[ . 1 . 2]" 2
363 1 33 ARG H 1 33 ARG HB2 . . 3.680 2.648 2.365 3.592 . 0 0 "[ . 1 . 2]" 2
364 1 33 ARG H 1 33 ARG HB3 . . 3.680 3.420 2.314 3.601 . 0 0 "[ . 1 . 2]" 2
365 1 18 CYS HA 1 35 HIS HE1 . . 4.460 3.671 3.264 4.084 . 0 0 "[ . 1 . 2]" 2
366 1 29 ALA HA 1 32 ARG HB3 . . 5.500 4.883 4.561 5.321 . 0 0 "[ . 1 . 2]" 2
367 1 33 ARG HB3 1 33 ARG QD . . 3.800 2.558 2.126 3.427 . 0 0 "[ . 1 . 2]" 2
368 1 18 CYS HB3 1 35 HIS HE1 . . 3.080 2.077 2.006 2.178 . 0 0 "[ . 1 . 2]" 2
369 1 17 GLU HG3 1 35 HIS HE1 . . 5.500 5.047 4.666 5.495 . 0 0 "[ . 1 . 2]" 2
370 1 31 HIS HE1 1 34 VAL HB . . 5.500 4.833 4.333 5.354 . 0 0 "[ . 1 . 2]" 2
371 1 17 GLU QB 1 35 HIS HE1 . . 4.320 2.973 2.530 3.453 . 0 0 "[ . 1 . 2]" 2
372 1 28 LEU MD1 1 32 ARG HB2 . . 4.800 4.671 4.290 4.808 0.008 13 0 "[ . 1 . 2]" 2
373 1 32 ARG H 1 32 ARG HB3 . . 3.960 3.606 3.591 3.621 . 0 0 "[ . 1 . 2]" 2
374 1 22 PHE HZ 1 31 HIS HE1 . . 4.720 3.942 3.568 4.461 . 0 0 "[ . 1 . 2]" 2
375 1 20 LYS HD2 1 31 HIS HE1 . . 4.360 2.411 2.005 3.561 . 0 0 "[ . 1 . 2]" 2
376 1 31 HIS HE1 1 34 VAL MG2 . . 3.600 2.753 2.395 3.273 . 0 0 "[ . 1 . 2]" 2
377 1 15 CYS HB2 1 20 LYS H . . 3.980 3.490 3.226 3.815 . 0 0 "[ . 1 . 2]" 2
378 1 15 CYS HB2 1 22 PHE QD . . 4.660 4.191 3.942 4.380 . 0 0 "[ . 1 . 2]" 2
379 1 15 CYS HB3 1 31 HIS HD2 . . 4.140 3.794 3.464 4.030 . 0 0 "[ . 1 . 2]" 2
380 1 14 LYS HA 1 15 CYS HB3 . . 4.770 4.710 4.634 4.768 . 0 0 "[ . 1 . 2]" 2
381 1 14 LYS HA 1 15 CYS HB2 . . 4.730 4.451 4.390 4.511 . 0 0 "[ . 1 . 2]" 2
382 1 15 CYS HB3 1 20 LYS HB2 . . 4.660 2.776 2.378 3.062 . 0 0 "[ . 1 . 2]" 2
383 1 15 CYS HB2 1 20 LYS HB2 . . 4.680 3.215 2.993 3.467 . 0 0 "[ . 1 . 2]" 2
384 1 15 CYS HB3 1 20 LYS HB3 . . 4.660 4.283 3.842 4.638 . 0 0 "[ . 1 . 2]" 2
385 1 15 CYS HB2 1 20 LYS HB3 . . 4.680 4.419 4.045 4.696 0.016 7 0 "[ . 1 . 2]" 2
386 1 15 CYS HB3 1 28 LEU MD1 . . 4.150 3.746 3.490 4.015 . 0 0 "[ . 1 . 2]" 2
387 1 15 CYS HB2 1 19 GLY H . . 4.690 4.295 4.073 4.555 . 0 0 "[ . 1 . 2]" 2
388 1 20 LYS HD3 1 31 HIS HE1 . . 4.360 3.498 2.276 4.339 . 0 0 "[ . 1 . 2]" 2
389 1 11 LYS HA 1 11 LYS QD . . 4.780 2.908 1.982 4.124 . 0 0 "[ . 1 . 2]" 2
390 1 11 LYS QD 1 23 THR HA . . 5.180 3.302 1.940 4.505 . 0 0 "[ . 1 . 2]" 2
391 1 15 CYS HB3 1 17 GLU QB . . 5.030 4.343 4.260 4.458 . 0 0 "[ . 1 . 2]" 2
392 1 17 GLU QB 1 18 CYS HB3 . . 4.490 3.618 3.578 3.664 . 0 0 "[ . 1 . 2]" 2
393 1 24 GLN HG2 1 27 HIS HE1 . . 4.810 4.115 3.358 4.792 . 0 0 "[ . 1 . 2]" 2
394 1 24 GLN HG3 1 27 HIS HE1 . . 4.810 3.174 2.350 4.555 . 0 0 "[ . 1 . 2]" 2
395 1 27 HIS HA 1 27 HIS HD2 . . 3.740 2.615 2.412 3.736 . 0 0 "[ . 1 . 2]" 2
396 1 22 PHE QD 1 31 HIS HB2 . . 4.810 4.607 4.348 4.755 . 0 0 "[ . 1 . 2]" 2
397 1 22 PHE QE 1 31 HIS HB2 . . 4.090 3.076 2.705 3.319 . 0 0 "[ . 1 . 2]" 2
398 1 32 ARG QG 1 35 HIS HD2 . . 4.830 3.853 3.519 4.666 . 0 0 "[ . 1 . 2]" 2
399 1 39 LYS HA 1 40 PRO HD2 . . 3.440 2.242 2.002 2.453 . 0 0 "[ . 1 . 2]" 2
400 1 39 LYS HA 1 40 PRO HD3 . . 3.440 2.440 2.254 3.214 . 0 0 "[ . 1 . 2]" 2
401 1 28 LEU HA 1 32 ARG QG . . 5.500 4.194 3.736 4.475 . 0 0 "[ . 1 . 2]" 2
402 1 31 HIS HB3 1 32 ARG QG . . 5.500 3.724 3.555 3.953 . 0 0 "[ . 1 . 2]" 2
403 1 28 LEU HG 1 32 ARG QG . . 4.530 3.115 2.370 3.629 . 0 0 "[ . 1 . 2]" 2
404 1 28 LEU MD1 1 31 HIS HB3 . . 4.150 3.059 2.906 3.244 . 0 0 "[ . 1 . 2]" 2
405 1 28 LEU MD1 1 31 HIS HB2 . . 4.660 4.379 4.163 4.578 . 0 0 "[ . 1 . 2]" 2
406 1 12 PRO HD3 1 13 TYR H . . 5.020 3.884 3.844 3.920 . 0 0 "[ . 1 . 2]" 2
407 1 12 PRO HD3 1 13 TYR QD . . 4.910 4.477 3.970 4.791 . 0 0 "[ . 1 . 2]" 2
408 1 12 PRO HD2 1 13 TYR QD . . 4.420 2.827 2.356 3.197 . 0 0 "[ . 1 . 2]" 2
409 1 12 PRO HD2 1 13 TYR QE . . 4.930 3.578 3.044 4.367 . 0 0 "[ . 1 . 2]" 2
410 1 11 LYS HA 1 12 PRO HD3 . . 3.000 2.355 2.255 2.676 . 0 0 "[ . 1 . 2]" 2
411 1 11 LYS HA 1 12 PRO HD2 . . 3.000 2.270 1.916 2.491 . 0 0 "[ . 1 . 2]" 2
412 1 11 LYS QB 1 12 PRO HD2 . . 3.730 2.464 1.985 3.759 0.029 15 0 "[ . 1 . 2]" 2
413 1 42 GLY HA2 1 43 PRO QD . . 3.560 2.444 1.922 3.469 . 0 0 "[ . 1 . 2]" 2
414 1 27 HIS HA 1 30 ARG HG2 . . 5.270 3.279 1.996 5.191 . 0 0 "[ . 1 . 2]" 2
415 1 27 HIS HA 1 30 ARG HG3 . . 5.270 3.625 2.909 5.259 . 0 0 "[ . 1 . 2]" 2
416 1 30 ARG HG2 1 31 HIS H . . 4.970 3.482 2.124 4.966 . 0 0 "[ . 1 . 2]" 2
417 1 33 ARG H 1 33 ARG HG3 . . 3.890 2.959 1.928 3.635 . 0 0 "[ . 1 . 2]" 2
418 1 33 ARG H 1 33 ARG HG2 . . 3.890 2.728 1.995 3.520 . 0 0 "[ . 1 . 2]" 2
419 1 33 ARG HA 1 33 ARG HG3 . . 4.090 3.493 2.884 3.794 . 0 0 "[ . 1 . 2]" 2
420 1 30 ARG HA 1 30 ARG HG2 . . 4.120 3.352 2.390 3.892 . 0 0 "[ . 1 . 2]" 2
421 1 30 ARG HA 1 33 ARG HG3 . . 4.730 3.023 2.390 4.738 0.008 15 0 "[ . 1 . 2]" 2
422 1 30 ARG HA 1 33 ARG HG2 . . 4.730 3.312 2.503 4.554 . 0 0 "[ . 1 . 2]" 2
423 1 13 TYR HA 1 28 LEU MD2 . . 3.880 2.971 2.645 3.272 . 0 0 "[ . 1 . 2]" 2
424 1 15 CYS HB3 1 20 LYS HG2 . . 5.500 5.428 5.096 5.510 0.010 16 0 "[ . 1 . 2]" 2
425 1 28 LEU HA 1 28 LEU MD2 . . 4.670 3.917 3.874 3.953 . 0 0 "[ . 1 . 2]" 2
426 1 13 TYR HB3 1 28 LEU MD2 . . 3.470 2.236 2.062 2.518 . 0 0 "[ . 1 . 2]" 2
427 1 20 LYS H 1 20 LYS HG2 . . 4.790 4.002 3.810 4.217 . 0 0 "[ . 1 . 2]" 2
428 1 22 PHE QD 1 28 LEU MD2 . . 4.860 3.434 3.137 3.755 . 0 0 "[ . 1 . 2]" 2
429 1 22 PHE QE 1 28 LEU MD2 . . 5.500 4.400 4.002 4.835 . 0 0 "[ . 1 . 2]" 2
430 1 23 THR HB 1 24 GLN H . . 4.840 4.074 3.865 4.475 . 0 0 "[ . 1 . 2]" 2
431 1 9 GLY QA 1 10 GLU QB . . 5.340 4.092 3.754 4.482 . 0 0 "[ . 1 . 2]" 2
432 1 10 GLU QB 1 11 LYS H . . 4.070 3.471 2.084 4.051 . 0 0 "[ . 1 . 2]" 2
433 1 11 LYS H 1 11 LYS QG . . 4.130 3.122 1.887 4.046 . 0 0 "[ . 1 . 2]" 2
434 1 11 LYS HA 1 12 PRO QG . . 4.550 3.940 3.768 4.061 . 0 0 "[ . 1 . 2]" 2
435 1 11 LYS QG 1 12 PRO HD2 . . 4.550 3.541 2.637 4.551 0.001 12 0 "[ . 1 . 2]" 2
436 1 12 PRO QB 1 13 TYR H . . 3.740 3.440 3.282 3.541 . 0 0 "[ . 1 . 2]" 2
437 1 12 PRO QB 1 13 TYR QD . . 4.990 4.173 3.802 4.462 . 0 0 "[ . 1 . 2]" 2
438 1 12 PRO QG 1 13 TYR H . . 3.930 2.725 2.466 2.902 . 0 0 "[ . 1 . 2]" 2
439 1 12 PRO QG 1 13 TYR QD . . 4.400 2.728 2.183 3.155 . 0 0 "[ . 1 . 2]" 2
440 1 12 PRO QG 1 13 TYR QE . . 4.500 2.717 2.167 3.031 . 0 0 "[ . 1 . 2]" 2
441 1 13 TYR QD 1 25 ASN QB . . 4.540 3.039 2.468 3.630 . 0 0 "[ . 1 . 2]" 2
442 1 13 TYR QE 1 25 ASN QB . . 3.650 2.097 1.980 2.733 . 0 0 "[ . 1 . 2]" 2
443 1 14 LYS HA 1 14 LYS QG . . 3.640 2.642 2.367 2.878 . 0 0 "[ . 1 . 2]" 2
444 1 14 LYS QG 1 15 CYS HA . . 4.910 3.930 3.728 4.194 . 0 0 "[ . 1 . 2]" 2
445 1 14 LYS QG 1 16 ASN HA . . 5.320 3.902 3.658 4.698 . 0 0 "[ . 1 . 2]" 2
446 1 14 LYS QG 1 19 GLY H . . 4.890 4.563 4.193 4.808 . 0 0 "[ . 1 . 2]" 2
447 1 14 LYS QG 1 19 GLY HA2 . . 3.820 3.309 3.005 3.488 . 0 0 "[ . 1 . 2]" 2
448 1 14 LYS QG 1 19 GLY HA3 . . 5.340 4.684 4.408 4.965 . 0 0 "[ . 1 . 2]" 2
449 1 14 LYS QG 1 20 LYS H . . 4.510 3.813 3.491 4.211 . 0 0 "[ . 1 . 2]" 2
450 1 14 LYS QG 1 21 VAL MG2 . . 3.770 2.709 1.929 3.788 0.018 17 0 "[ . 1 . 2]" 2
451 1 15 CYS HB3 1 20 LYS QB . . 3.960 2.743 2.357 3.022 . 0 0 "[ . 1 . 2]" 2
452 1 17 GLU QB 1 35 HIS QB . . 5.120 3.460 2.845 3.799 . 0 0 "[ . 1 . 2]" 2
453 1 20 LYS H 1 20 LYS QB . . 2.970 2.303 2.202 2.476 . 0 0 "[ . 1 . 2]" 2
454 1 20 LYS HA 1 20 LYS QD . . 4.540 3.924 3.684 4.141 . 0 0 "[ . 1 . 2]" 2
455 1 20 LYS QB 1 20 LYS QD . . 3.280 2.120 2.038 2.251 . 0 0 "[ . 1 . 2]" 2
456 1 20 LYS QB 1 21 VAL H . . 3.390 2.521 2.159 3.115 . 0 0 "[ . 1 . 2]" 2
457 1 20 LYS QB 1 21 VAL MG2 . . 4.910 4.169 3.961 4.534 . 0 0 "[ . 1 . 2]" 2
458 1 20 LYS QB 1 22 PHE HZ . . 3.900 2.879 2.431 3.235 . 0 0 "[ . 1 . 2]" 2
459 1 20 LYS QE 1 20 LYS HG2 . . 3.570 2.407 2.076 3.022 . 0 0 "[ . 1 . 2]" 2
460 1 20 LYS QD 1 21 VAL H . . 5.340 4.357 3.538 5.103 . 0 0 "[ . 1 . 2]" 2
461 1 20 LYS QD 1 22 PHE HZ . . 3.880 2.831 2.331 3.276 . 0 0 "[ . 1 . 2]" 2
462 1 20 LYS QD 1 31 HIS HE1 . . 3.500 2.295 1.992 2.759 . 0 0 "[ . 1 . 2]" 2
463 1 23 THR MG 1 24 GLN QG . . 4.180 2.105 1.936 2.572 . 0 0 "[ . 1 . 2]" 2
464 1 24 GLN H 1 24 GLN QB . . 3.440 2.531 2.370 2.803 . 0 0 "[ . 1 . 2]" 2
465 1 24 GLN QB 1 26 SER QB . . 4.880 3.234 2.940 4.151 . 0 0 "[ . 1 . 2]" 2
466 1 24 GLN QB 1 27 HIS H . . 3.340 2.896 2.680 3.182 . 0 0 "[ . 1 . 2]" 2
467 1 24 GLN QB 1 27 HIS HB2 . . 4.510 3.496 2.978 4.008 . 0 0 "[ . 1 . 2]" 2
468 1 24 GLN QB 1 27 HIS HD2 . . 4.770 4.190 3.277 4.770 0.000 16 0 "[ . 1 . 2]" 2
469 1 24 GLN QB 1 28 LEU H . . 5.340 4.444 4.100 4.658 . 0 0 "[ . 1 . 2]" 2
470 1 24 GLN QG 1 27 HIS H . . 5.340 4.818 4.427 5.135 . 0 0 "[ . 1 . 2]" 2
471 1 24 GLN QG 1 27 HIS HE1 . . 4.210 3.018 2.313 4.154 . 0 0 "[ . 1 . 2]" 2
472 1 27 HIS HA 1 30 ARG QG . . 4.490 2.767 1.964 4.230 . 0 0 "[ . 1 . 2]" 2
473 1 28 LEU HG 1 32 ARG QD . . 4.080 3.295 2.677 4.073 . 0 0 "[ . 1 . 2]" 2
474 1 28 LEU MD1 1 32 ARG QD . . 4.100 3.254 2.365 3.826 . 0 0 "[ . 1 . 2]" 2
475 1 28 LEU MD2 1 32 ARG QD . . 5.180 3.910 3.433 4.807 . 0 0 "[ . 1 . 2]" 2
476 1 29 ALA HA 1 32 ARG QD . . 4.360 2.989 2.190 4.307 . 0 0 "[ . 1 . 2]" 2
477 1 30 ARG H 1 30 ARG QG . . 3.500 2.370 2.040 3.280 . 0 0 "[ . 1 . 2]" 2
478 1 30 ARG HA 1 30 ARG QG . . 3.520 2.939 2.210 3.344 . 0 0 "[ . 1 . 2]" 2
479 1 30 ARG HA 1 33 ARG QG . . 4.080 2.621 2.260 3.232 . 0 0 "[ . 1 . 2]" 2
480 1 30 ARG QG 1 31 HIS H . . 4.330 3.011 2.042 4.330 0.000 3 0 "[ . 1 . 2]" 2
481 1 32 ARG H 1 32 ARG QD . . 4.680 3.835 3.524 4.234 . 0 0 "[ . 1 . 2]" 2
482 1 32 ARG HA 1 32 ARG QD . . 4.730 3.978 2.317 4.214 . 0 0 "[ . 1 . 2]" 2
483 1 32 ARG HA 1 35 HIS QB . . 5.280 3.685 3.246 4.079 . 0 0 "[ . 1 . 2]" 2
484 1 32 ARG HB2 1 32 ARG QD . . 3.700 2.509 2.193 3.512 . 0 0 "[ . 1 . 2]" 2
485 1 32 ARG HB3 1 32 ARG QD . . 3.720 2.620 2.191 3.035 . 0 0 "[ . 1 . 2]" 2
486 1 32 ARG HB3 1 35 HIS QB . . 5.340 4.042 3.670 4.570 . 0 0 "[ . 1 . 2]" 2
487 1 33 ARG HA 1 33 ARG QG . . 3.470 2.693 2.234 3.437 . 0 0 "[ . 1 . 2]" 2
488 1 33 ARG QB 1 33 ARG QD . . 3.270 2.302 2.044 2.708 . 0 0 "[ . 1 . 2]" 2
489 1 33 ARG QB 1 34 VAL H . . 3.600 2.629 2.407 3.481 . 0 0 "[ . 1 . 2]" 2
490 1 35 HIS H 1 35 HIS QB . . 3.170 2.424 2.302 2.525 . 0 0 "[ . 1 . 2]" 2
491 1 35 HIS QB 1 35 HIS HD2 . . 3.340 2.699 2.646 2.770 . 0 0 "[ . 1 . 2]" 2
492 1 35 HIS QB 1 36 THR MG . . 4.260 3.367 3.009 3.965 . 0 0 "[ . 1 . 2]" 2
493 1 39 LYS H 1 40 PRO QD . . 5.350 3.955 2.103 4.373 . 0 0 "[ . 1 . 2]" 2
494 1 39 LYS HA 1 40 PRO QD . . 2.980 2.044 1.905 2.273 . 0 0 "[ . 1 . 2]" 2
495 1 39 LYS QB 1 40 PRO QD . . 3.870 2.793 1.973 3.817 . 0 0 "[ . 1 . 2]" 2
496 1 39 LYS QG 1 40 PRO QD . . 4.960 3.112 1.809 4.132 . 0 0 "[ . 1 . 2]" 2
497 1 42 GLY QA 1 43 PRO QD . . 3.110 2.023 1.896 2.267 . 0 0 "[ . 1 . 2]" 2
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