NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
509339 |
2ytn   |
11168 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ytn
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 23
_Distance_constraint_stats_list.Viol_total 0.420
_Distance_constraint_stats_list.Viol_max 0.002
_Distance_constraint_stats_list.Viol_rms 0.0003
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0009
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 15 CYS 0.013 0.002 19 0 "[ . 1 . 2]"
1 18 CYS 0.004 0.001 17 0 "[ . 1 . 2]"
1 31 HIS 0.006 0.002 18 0 "[ . 1 . 2]"
1 35 HIS 0.002 0.001 19 0 "[ . 1 . 2]"
2 1 ZN 0.018 0.002 19 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 15 CYS SG 2 1 ZN ZN . 2.190 2.390 2.375 2.326 2.392 0.002 18 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.257 3.248 3.282 0.002 19 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.296 2.189 2.387 0.001 9 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.466 3.310 3.511 0.001 17 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.040 1.899 2.102 0.002 11 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 1.950 1.899 2.081 0.001 19 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.840 3.567 3.959 . 0 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.422 3.318 3.635 0.002 18 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.539 3.321 3.720 0.000 8 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.406 3.319 3.604 0.001 16 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.508 3.323 3.713 . 0 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.435 3.066 3.600 0.000 6 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 537
_Distance_constraint_stats_list.Viol_count 130
_Distance_constraint_stats_list.Viol_total 21.411
_Distance_constraint_stats_list.Viol_max 0.065
_Distance_constraint_stats_list.Viol_rms 0.0016
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0082
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 10 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LYS 0.024 0.023 18 0 "[ . 1 . 2]"
1 12 PRO 0.001 0.001 6 0 "[ . 1 . 2]"
1 13 TYR 0.009 0.007 18 0 "[ . 1 . 2]"
1 14 LYS 0.033 0.014 20 0 "[ . 1 . 2]"
1 15 CYS 0.046 0.011 18 0 "[ . 1 . 2]"
1 16 ASN 0.066 0.065 14 0 "[ . 1 . 2]"
1 17 GLU 0.135 0.065 14 0 "[ . 1 . 2]"
1 18 CYS 0.052 0.045 14 0 "[ . 1 . 2]"
1 19 GLY 0.015 0.006 14 0 "[ . 1 . 2]"
1 20 LYS 0.078 0.021 15 0 "[ . 1 . 2]"
1 21 VAL 0.034 0.014 20 0 "[ . 1 . 2]"
1 22 PHE 0.020 0.014 20 0 "[ . 1 . 2]"
1 23 THR 0.000 0.000 20 0 "[ . 1 . 2]"
1 24 GLN 0.000 0.000 20 0 "[ . 1 . 2]"
1 25 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 SER 0.023 0.014 20 0 "[ . 1 . 2]"
1 27 HIS 0.085 0.034 20 0 "[ . 1 . 2]"
1 28 LEU 0.017 0.014 20 0 "[ . 1 . 2]"
1 29 ALA 0.141 0.047 20 0 "[ . 1 . 2]"
1 30 ARG 0.038 0.028 20 0 "[ . 1 . 2]"
1 31 HIS 0.536 0.045 18 0 "[ . 1 . 2]"
1 32 ARG 0.063 0.047 20 0 "[ . 1 . 2]"
1 33 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ILE 0.445 0.045 18 0 "[ . 1 . 2]"
1 35 HIS 0.013 0.002 19 0 "[ . 1 . 2]"
1 36 THR 0.070 0.040 16 0 "[ . 1 . 2]"
1 37 GLY 0.069 0.040 16 0 "[ . 1 . 2]"
1 38 GLU 0.001 0.001 15 0 "[ . 1 . 2]"
1 39 LYS 0.001 0.001 15 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 20 LYS H 1 22 PHE QE . . 4.880 4.130 3.650 4.570 . 0 0 "[ . 1 . 2]" 2
2 1 14 LYS HA 1 20 LYS H . . 5.500 4.882 4.389 5.333 . 0 0 "[ . 1 . 2]" 2
3 1 18 CYS HA 1 20 LYS H . . 5.500 5.116 4.794 5.483 . 0 0 "[ . 1 . 2]" 2
4 1 15 CYS HA 1 20 LYS H . . 5.300 4.760 4.303 5.177 . 0 0 "[ . 1 . 2]" 2
5 1 15 CYS HB3 1 20 LYS H . . 3.370 2.100 1.908 2.400 . 0 0 "[ . 1 . 2]" 2
6 1 15 CYS HB2 1 20 LYS H . . 3.750 3.161 2.582 3.547 . 0 0 "[ . 1 . 2]" 2
7 1 20 LYS H 1 20 LYS HB3 . . 3.730 3.234 2.844 3.572 . 0 0 "[ . 1 . 2]" 2
8 1 20 LYS H 1 20 LYS HB2 . . 3.730 2.300 2.200 2.404 . 0 0 "[ . 1 . 2]" 2
9 1 20 LYS H 1 21 VAL MG2 . . 4.830 4.648 4.479 4.833 0.003 8 0 "[ . 1 . 2]" 2
10 1 17 GLU H 1 19 GLY H . . 3.860 3.613 3.397 3.840 . 0 0 "[ . 1 . 2]" 2
11 1 19 GLY H 1 20 LYS H . . 3.120 1.980 1.822 2.206 . 0 0 "[ . 1 . 2]" 2
12 1 18 CYS HB3 1 19 GLY H . . 5.360 3.913 3.860 3.979 . 0 0 "[ . 1 . 2]" 2
13 1 17 GLU QB 1 19 GLY H . . 4.220 4.212 4.166 4.226 0.006 14 0 "[ . 1 . 2]" 2
14 1 15 CYS H 1 19 GLY H . . 4.650 3.847 3.576 4.010 . 0 0 "[ . 1 . 2]" 2
15 1 15 CYS HA 1 19 GLY H . . 5.100 4.599 4.314 4.790 . 0 0 "[ . 1 . 2]" 2
16 1 16 ASN HA 1 19 GLY H . . 5.430 4.688 4.468 4.978 . 0 0 "[ . 1 . 2]" 2
17 1 19 GLY H 1 19 GLY HA2 . . 2.850 2.472 2.419 2.528 . 0 0 "[ . 1 . 2]" 2
18 1 15 CYS HB3 1 19 GLY H . . 3.600 2.048 1.900 2.295 . 0 0 "[ . 1 . 2]" 2
19 1 28 LEU H 1 30 ARG H . . 4.400 4.153 3.919 4.324 . 0 0 "[ . 1 . 2]" 2
20 1 22 PHE QD 1 28 LEU H . . 4.430 4.071 3.883 4.408 . 0 0 "[ . 1 . 2]" 2
21 1 26 SER HA 1 28 LEU H . . 4.720 4.274 4.057 4.460 . 0 0 "[ . 1 . 2]" 2
22 1 28 LEU H 1 29 ALA HA . . 5.500 5.236 5.123 5.364 . 0 0 "[ . 1 . 2]" 2
23 1 25 ASN HA 1 28 LEU H . . 3.750 3.253 3.149 3.522 . 0 0 "[ . 1 . 2]" 2
24 1 27 HIS HB2 1 28 LEU H . . 3.330 2.832 2.610 3.020 . 0 0 "[ . 1 . 2]" 2
25 1 13 TYR QB 1 28 LEU H . . 5.030 4.443 4.179 4.812 . 0 0 "[ . 1 . 2]" 2
26 1 28 LEU H 1 31 HIS HB3 . . 5.500 4.679 4.523 4.860 . 0 0 "[ . 1 . 2]" 2
27 1 22 PHE HB2 1 28 LEU H . . 4.320 3.093 2.748 3.542 . 0 0 "[ . 1 . 2]" 2
28 1 28 LEU H 1 28 LEU HB3 . . 3.070 2.298 2.249 2.356 . 0 0 "[ . 1 . 2]" 2
29 1 28 LEU H 1 28 LEU HG . . 4.400 4.309 4.237 4.367 . 0 0 "[ . 1 . 2]" 2
30 1 28 LEU H 1 29 ALA MB . . 4.290 4.167 4.051 4.289 . 0 0 "[ . 1 . 2]" 2
31 1 28 LEU H 1 28 LEU HB2 . . 3.270 2.783 2.712 2.874 . 0 0 "[ . 1 . 2]" 2
32 1 28 LEU H 1 28 LEU MD1 . . 4.780 4.216 4.147 4.284 . 0 0 "[ . 1 . 2]" 2
33 1 28 LEU H 1 28 LEU MD2 . . 5.120 4.192 4.133 4.279 . 0 0 "[ . 1 . 2]" 2
34 1 15 CYS H 1 22 PHE H . . 5.440 5.253 5.057 5.443 0.003 14 0 "[ . 1 . 2]" 2
35 1 22 PHE H 1 22 PHE QD . . 3.340 2.426 2.176 2.653 . 0 0 "[ . 1 . 2]" 2
36 1 22 PHE H 1 22 PHE QE . . 4.700 4.512 4.331 4.696 . 0 0 "[ . 1 . 2]" 2
37 1 14 LYS HA 1 22 PHE H . . 3.990 3.717 3.491 3.854 . 0 0 "[ . 1 . 2]" 2
38 1 22 PHE H 1 22 PHE HB3 . . 4.010 3.868 3.818 3.937 . 0 0 "[ . 1 . 2]" 2
39 1 27 HIS H 1 27 HIS HB2 . . 3.280 2.299 2.199 2.485 . 0 0 "[ . 1 . 2]" 2
40 1 13 TYR QB 1 22 PHE H . . 3.800 3.017 2.839 3.248 . 0 0 "[ . 1 . 2]" 2
41 1 22 PHE H 1 22 PHE HB2 . . 3.540 2.842 2.723 3.018 . 0 0 "[ . 1 . 2]" 2
42 1 21 VAL HB 1 22 PHE H . . 3.930 3.887 3.816 3.930 . 0 0 "[ . 1 . 2]" 2
43 1 22 PHE H 1 28 LEU HB2 . . 4.660 3.906 3.494 4.146 . 0 0 "[ . 1 . 2]" 2
44 1 22 PHE H 1 28 LEU MD1 . . 5.130 4.437 4.119 4.758 . 0 0 "[ . 1 . 2]" 2
45 1 22 PHE H 1 28 LEU MD2 . . 5.430 4.183 3.688 4.506 . 0 0 "[ . 1 . 2]" 2
46 1 21 VAL MG1 1 22 PHE H . . 3.430 2.084 1.947 2.235 . 0 0 "[ . 1 . 2]" 2
47 1 24 GLN HA 1 27 HIS H . . 4.870 4.675 4.274 4.870 . 0 0 "[ . 1 . 2]" 2
48 1 26 SER QB 1 27 HIS H . . 4.230 2.642 2.455 3.426 . 0 0 "[ . 1 . 2]" 2
49 1 22 PHE HB3 1 27 HIS H . . 4.710 4.322 4.195 4.546 . 0 0 "[ . 1 . 2]" 2
50 1 24 GLN HB3 1 27 HIS H . . 3.810 3.270 2.729 3.471 . 0 0 "[ . 1 . 2]" 2
51 1 11 LYS QB 1 22 PHE H . . 5.190 4.999 4.717 5.173 . 0 0 "[ . 1 . 2]" 2
52 1 27 HIS H 1 28 LEU HB2 . . 5.500 5.276 5.049 5.400 . 0 0 "[ . 1 . 2]" 2
53 1 24 GLN HB2 1 27 HIS H . . 3.660 3.011 2.668 3.265 . 0 0 "[ . 1 . 2]" 2
54 1 28 LEU H 1 29 ALA H . . 3.250 2.659 2.502 2.821 . 0 0 "[ . 1 . 2]" 2
55 1 27 HIS H 1 29 ALA H . . 4.540 4.445 4.279 4.574 0.034 20 0 "[ . 1 . 2]" 2
56 1 35 HIS HB2 1 36 THR H . . 4.690 2.344 2.135 2.614 . 0 0 "[ . 1 . 2]" 2
57 1 35 HIS HB3 1 36 THR H . . 4.610 3.257 3.005 3.643 . 0 0 "[ . 1 . 2]" 2
58 1 29 ALA H 1 31 HIS HB3 . . 4.930 4.835 4.745 4.932 0.002 4 0 "[ . 1 . 2]" 2
59 1 28 LEU HG 1 29 ALA H . . 4.060 3.099 2.937 3.492 . 0 0 "[ . 1 . 2]" 2
60 1 36 THR H 1 36 THR MG . . 4.170 2.091 1.817 2.780 . 0 0 "[ . 1 . 2]" 2
61 1 28 LEU MD1 1 29 ALA H . . 4.560 4.122 3.976 4.320 . 0 0 "[ . 1 . 2]" 2
62 1 28 LEU MD2 1 29 ALA H . . 4.820 3.873 3.467 4.189 . 0 0 "[ . 1 . 2]" 2
63 1 29 ALA H 1 30 ARG H . . 3.410 2.945 2.832 3.089 . 0 0 "[ . 1 . 2]" 2
64 1 27 HIS HA 1 29 ALA H . . 5.120 4.962 4.705 5.123 0.003 20 0 "[ . 1 . 2]" 2
65 1 25 ASN HA 1 29 ALA H . . 4.340 3.958 3.782 4.162 . 0 0 "[ . 1 . 2]" 2
66 1 27 HIS HB2 1 29 ALA H . . 5.500 5.396 5.232 5.501 0.001 6 0 "[ . 1 . 2]" 2
67 1 29 ALA H 1 32 ARG HD2 . . 5.500 4.649 3.777 5.547 0.047 20 0 "[ . 1 . 2]" 2
68 1 29 ALA H 1 32 ARG HD3 . . 5.500 4.836 3.870 5.502 0.002 6 0 "[ . 1 . 2]" 2
69 1 28 LEU HB3 1 29 ALA H . . 3.300 2.396 2.268 2.524 . 0 0 "[ . 1 . 2]" 2
70 1 29 ALA H 1 30 ARG QB . . 5.200 5.098 4.918 5.228 0.028 20 0 "[ . 1 . 2]" 2
71 1 29 ALA H 1 29 ALA MB . . 2.880 2.151 2.044 2.246 . 0 0 "[ . 1 . 2]" 2
72 1 28 LEU HB2 1 29 ALA H . . 3.890 3.824 3.738 3.891 0.001 18 0 "[ . 1 . 2]" 2
73 1 15 CYS H 1 17 GLU H . . 5.210 5.036 4.908 5.218 0.008 14 0 "[ . 1 . 2]" 2
74 1 17 GLU H 1 35 HIS HD2 . . 5.190 4.831 4.384 5.132 . 0 0 "[ . 1 . 2]" 2
75 1 17 GLU H 1 17 GLU QB . . 2.840 2.423 2.226 2.543 . 0 0 "[ . 1 . 2]" 2
76 1 17 GLU H 1 18 CYS HA . . 5.080 4.988 4.884 5.125 0.045 14 0 "[ . 1 . 2]" 2
77 1 15 CYS HA 1 17 GLU H . . 3.890 3.401 3.278 3.497 . 0 0 "[ . 1 . 2]" 2
78 1 17 GLU H 1 19 GLY HA2 . . 5.120 4.894 4.768 5.060 . 0 0 "[ . 1 . 2]" 2
79 1 15 CYS HB3 1 17 GLU H . . 4.290 3.344 3.140 3.682 . 0 0 "[ . 1 . 2]" 2
80 1 16 ASN QB 1 17 GLU H . . 3.530 3.418 3.256 3.595 0.065 14 0 "[ . 1 . 2]" 2
81 1 38 GLU H 1 39 LYS H . . 4.470 3.812 2.268 4.471 0.001 15 0 "[ . 1 . 2]" 2
82 1 38 GLU H 1 38 GLU HG2 . . 5.330 3.719 2.254 4.653 . 0 0 "[ . 1 . 2]" 2
83 1 38 GLU H 1 38 GLU HG3 . . 5.330 3.763 2.622 4.872 . 0 0 "[ . 1 . 2]" 2
84 1 36 THR H 1 37 GLY H . . 4.920 4.072 2.821 4.651 . 0 0 "[ . 1 . 2]" 2
85 1 12 PRO HG2 1 13 TYR H . . 4.620 1.911 1.893 1.956 . 0 0 "[ . 1 . 2]" 2
86 1 13 TYR H 1 22 PHE H . . 4.020 3.527 3.161 3.730 . 0 0 "[ . 1 . 2]" 2
87 1 13 TYR H 1 14 LYS H . . 4.170 3.993 3.777 4.177 0.007 18 0 "[ . 1 . 2]" 2
88 1 13 TYR H 1 13 TYR QD . . 3.520 3.283 3.089 3.489 . 0 0 "[ . 1 . 2]" 2
89 1 13 TYR H 1 13 TYR QB . . 3.160 2.940 2.849 3.012 . 0 0 "[ . 1 . 2]" 2
90 1 13 TYR H 1 22 PHE HB2 . . 5.500 5.376 5.130 5.497 . 0 0 "[ . 1 . 2]" 2
91 1 12 PRO HB3 1 13 TYR H . . 4.030 3.884 3.871 3.914 . 0 0 "[ . 1 . 2]" 2
92 1 12 PRO HG3 1 13 TYR H . . 4.620 3.537 3.523 3.572 . 0 0 "[ . 1 . 2]" 2
93 1 12 PRO HB2 1 13 TYR H . . 3.860 2.888 2.865 2.943 . 0 0 "[ . 1 . 2]" 2
94 1 13 TYR H 1 28 LEU MD2 . . 5.010 4.815 4.440 5.009 . 0 0 "[ . 1 . 2]" 2
95 1 13 TYR H 1 21 VAL MG1 . . 4.180 2.586 2.436 2.734 . 0 0 "[ . 1 . 2]" 2
96 1 29 ALA H 1 31 HIS H . . 4.640 4.090 3.982 4.184 . 0 0 "[ . 1 . 2]" 2
97 1 31 HIS H 1 32 ARG H . . 3.290 2.703 2.593 2.756 . 0 0 "[ . 1 . 2]" 2
98 1 31 HIS H 1 31 HIS HD2 . . 4.620 4.478 4.432 4.536 . 0 0 "[ . 1 . 2]" 2
99 1 27 HIS HA 1 31 HIS H . . 4.540 4.401 4.249 4.571 0.031 20 0 "[ . 1 . 2]" 2
100 1 31 HIS H 1 32 ARG HA . . 5.440 5.262 5.174 5.307 . 0 0 "[ . 1 . 2]" 2
101 1 31 HIS H 1 31 HIS HB2 . . 3.000 2.981 2.947 3.009 0.009 18 0 "[ . 1 . 2]" 2
102 1 31 HIS H 1 31 HIS HB3 . . 3.070 2.177 2.169 2.193 . 0 0 "[ . 1 . 2]" 2
103 1 30 ARG QB 1 31 HIS H . . 3.690 3.499 3.449 3.560 . 0 0 "[ . 1 . 2]" 2
104 1 28 LEU MD1 1 31 HIS H . . 4.360 4.204 4.044 4.361 0.001 20 0 "[ . 1 . 2]" 2
105 1 31 HIS H 1 32 ARG QG . . 4.230 4.090 3.565 4.233 0.003 6 0 "[ . 1 . 2]" 2
106 1 29 ALA MB 1 31 HIS H . . 4.440 4.350 4.253 4.429 . 0 0 "[ . 1 . 2]" 2
107 1 15 CYS H 1 20 LYS H . . 4.300 3.009 2.465 3.454 . 0 0 "[ . 1 . 2]" 2
108 1 15 CYS H 1 22 PHE QD . . 4.650 4.281 4.013 4.491 . 0 0 "[ . 1 . 2]" 2
109 1 15 CYS H 1 22 PHE QE . . 4.370 3.556 3.162 4.003 . 0 0 "[ . 1 . 2]" 2
110 1 14 LYS HA 1 15 CYS H . . 2.920 2.237 2.201 2.290 . 0 0 "[ . 1 . 2]" 2
111 1 15 CYS H 1 15 CYS HB3 . . 3.220 2.675 2.604 2.816 . 0 0 "[ . 1 . 2]" 2
112 1 15 CYS H 1 15 CYS HB2 . . 3.320 2.500 2.361 2.585 . 0 0 "[ . 1 . 2]" 2
113 1 14 LYS HB3 1 15 CYS H . . 4.460 3.983 3.724 4.100 . 0 0 "[ . 1 . 2]" 2
114 1 14 LYS HB2 1 15 CYS H . . 4.080 3.993 3.888 4.080 . 8 0 "[ . 1 . 2]" 2
115 1 14 LYS HG2 1 15 CYS H . . 3.820 2.343 1.904 2.853 . 0 0 "[ . 1 . 2]" 2
116 1 14 LYS HG3 1 15 CYS H . . 3.820 3.046 2.472 3.826 0.006 20 0 "[ . 1 . 2]" 2
117 1 15 CYS H 1 21 VAL MG2 . . 4.250 3.777 3.242 4.079 . 0 0 "[ . 1 . 2]" 2
118 1 33 GLY H 1 34 ILE H . . 3.610 2.832 2.770 2.881 . 0 0 "[ . 1 . 2]" 2
119 1 34 ILE H 1 35 HIS H . . 3.320 2.772 2.677 2.818 . 0 0 "[ . 1 . 2]" 2
120 1 31 HIS HA 1 34 ILE H . . 4.500 3.584 3.561 3.614 . 0 0 "[ . 1 . 2]" 2
121 1 32 ARG HA 1 34 ILE H . . 4.350 4.243 4.137 4.283 . 0 0 "[ . 1 . 2]" 2
122 1 31 HIS HB2 1 34 ILE H . . 5.500 5.522 5.507 5.545 0.045 18 0 "[ . 1 . 2]" 2
123 1 34 ILE H 1 34 ILE HB . . 3.720 3.608 3.606 3.610 . 0 0 "[ . 1 . 2]" 2
124 1 34 ILE H 1 34 ILE HG12 . . 3.600 2.579 2.520 2.610 . 0 0 "[ . 1 . 2]" 2
125 1 34 ILE H 1 34 ILE HG13 . . 3.760 3.132 3.059 3.175 . 0 0 "[ . 1 . 2]" 2
126 1 34 ILE H 1 34 ILE MG . . 3.340 1.939 1.863 2.104 . 0 0 "[ . 1 . 2]" 2
127 1 32 ARG HA 1 35 HIS H . . 4.420 3.659 3.536 3.736 . 0 0 "[ . 1 . 2]" 2
128 1 35 HIS H 1 36 THR H . . 3.710 2.540 2.348 2.662 . 0 0 "[ . 1 . 2]" 2
129 1 35 HIS H 1 35 HIS HD2 . . 4.300 3.627 3.279 3.866 . 0 0 "[ . 1 . 2]" 2
130 1 35 HIS H 1 35 HIS HB2 . . 3.830 2.384 2.304 2.449 . 0 0 "[ . 1 . 2]" 2
131 1 35 HIS H 1 35 HIS HB3 . . 3.700 3.604 3.572 3.627 . 0 0 "[ . 1 . 2]" 2
132 1 32 ARG HB3 1 35 HIS H . . 5.010 4.827 4.727 4.875 . 0 0 "[ . 1 . 2]" 2
133 1 34 ILE HB 1 35 HIS H . . 4.320 4.098 4.040 4.158 . 0 0 "[ . 1 . 2]" 2
134 1 34 ILE HG12 1 35 HIS H . . 4.660 3.307 3.204 3.422 . 0 0 "[ . 1 . 2]" 2
135 1 34 ILE HG13 1 35 HIS H . . 4.390 2.333 2.218 2.464 . 0 0 "[ . 1 . 2]" 2
136 1 34 ILE MG 1 35 HIS H . . 4.220 3.939 3.897 3.972 . 0 0 "[ . 1 . 2]" 2
137 1 20 LYS HA 1 21 VAL H . . 2.770 2.320 2.148 2.586 . 0 0 "[ . 1 . 2]" 2
138 1 21 VAL H 1 21 VAL HB . . 3.340 2.725 2.538 2.969 . 0 0 "[ . 1 . 2]" 2
139 1 20 LYS HG2 1 21 VAL H . . 4.500 3.141 1.914 4.051 . 0 0 "[ . 1 . 2]" 2
140 1 21 VAL H 1 21 VAL MG2 . . 3.130 2.632 2.231 2.958 . 0 0 "[ . 1 . 2]" 2
141 1 21 VAL H 1 22 PHE H . . 4.740 4.454 4.314 4.561 . 0 0 "[ . 1 . 2]" 2
142 1 20 LYS H 1 21 VAL H . . 4.690 4.523 4.389 4.618 . 0 0 "[ . 1 . 2]" 2
143 1 14 LYS HA 1 21 VAL H . . 5.070 4.534 4.288 4.704 . 0 0 "[ . 1 . 2]" 2
144 1 28 LEU HB3 1 30 ARG H . . 5.500 5.035 4.897 5.133 . 0 0 "[ . 1 . 2]" 2
145 1 30 ARG H 1 32 ARG QG . . 5.500 5.053 4.212 5.323 . 0 0 "[ . 1 . 2]" 2
146 1 30 ARG H 1 32 ARG H . . 4.630 4.417 4.317 4.502 . 0 0 "[ . 1 . 2]" 2
147 1 30 ARG H 1 31 HIS H . . 3.210 2.578 2.485 2.689 . 0 0 "[ . 1 . 2]" 2
148 1 27 HIS HA 1 30 ARG H . . 4.100 4.003 3.895 4.099 . 0 0 "[ . 1 . 2]" 2
149 1 30 ARG H 1 30 ARG QD . . 4.350 3.844 3.423 4.126 . 0 0 "[ . 1 . 2]" 2
150 1 30 ARG H 1 31 HIS HB3 . . 4.630 4.481 4.385 4.624 . 0 0 "[ . 1 . 2]" 2
151 1 30 ARG H 1 30 ARG QB . . 2.830 2.449 2.358 2.543 . 0 0 "[ . 1 . 2]" 2
152 1 30 ARG H 1 30 ARG HG2 . . 4.350 2.254 2.035 2.410 . 0 0 "[ . 1 . 2]" 2
153 1 29 ALA MB 1 30 ARG H . . 3.190 2.494 2.352 2.716 . 0 0 "[ . 1 . 2]" 2
154 1 14 LYS H 1 22 PHE H . . 5.190 5.117 4.996 5.190 0.000 7 0 "[ . 1 . 2]" 2
155 1 14 LYS H 1 28 LEU MD2 . . 3.630 3.262 2.951 3.622 . 0 0 "[ . 1 . 2]" 2
156 1 14 LYS H 1 21 VAL MG1 . . 4.900 4.307 4.101 4.480 . 0 0 "[ . 1 . 2]" 2
157 1 14 LYS H 1 21 VAL MG2 . . 5.360 4.603 4.066 4.849 . 0 0 "[ . 1 . 2]" 2
158 1 14 LYS H 1 15 CYS H . . 4.530 4.465 4.399 4.525 . 0 0 "[ . 1 . 2]" 2
159 1 13 TYR HA 1 14 LYS H . . 2.830 2.145 2.138 2.162 . 0 0 "[ . 1 . 2]" 2
160 1 13 TYR QB 1 14 LYS H . . 3.760 3.351 3.094 3.524 . 0 0 "[ . 1 . 2]" 2
161 1 14 LYS H 1 14 LYS HB3 . . 3.310 2.582 2.453 2.748 . 0 0 "[ . 1 . 2]" 2
162 1 14 LYS H 1 14 LYS HB2 . . 3.450 3.093 2.840 3.266 . 0 0 "[ . 1 . 2]" 2
163 1 23 THR H 1 24 GLN H . . 4.360 2.891 2.619 3.030 . 0 0 "[ . 1 . 2]" 2
164 1 24 GLN H 1 27 HIS H . . 4.470 4.335 4.246 4.403 . 0 0 "[ . 1 . 2]" 2
165 1 22 PHE HB3 1 24 GLN H . . 3.490 3.054 2.668 3.365 . 0 0 "[ . 1 . 2]" 2
166 1 24 GLN H 1 27 HIS HB2 . . 3.620 3.164 3.035 3.299 . 0 0 "[ . 1 . 2]" 2
167 1 13 TYR QB 1 24 GLN H . . 5.200 4.982 3.808 5.199 . 0 0 "[ . 1 . 2]" 2
168 1 22 PHE HB2 1 24 GLN H . . 3.870 3.550 2.767 3.762 . 0 0 "[ . 1 . 2]" 2
169 1 24 GLN H 1 24 GLN HB3 . . 4.090 3.729 3.592 3.950 . 0 0 "[ . 1 . 2]" 2
170 1 23 THR MG 1 24 GLN H . . 4.470 3.574 2.190 4.187 . 0 0 "[ . 1 . 2]" 2
171 1 24 GLN H 1 24 GLN HB2 . . 3.630 2.568 2.354 2.967 . 0 0 "[ . 1 . 2]" 2
172 1 31 HIS HD2 1 32 ARG H . . 4.270 2.798 2.624 3.238 . 0 0 "[ . 1 . 2]" 2
173 1 29 ALA HA 1 32 ARG H . . 3.980 3.760 3.514 3.851 . 0 0 "[ . 1 . 2]" 2
174 1 32 ARG H 1 32 ARG HD2 . . 5.150 4.205 3.595 4.513 . 0 0 "[ . 1 . 2]" 2
175 1 32 ARG H 1 32 ARG HD3 . . 5.150 3.950 3.625 4.369 . 0 0 "[ . 1 . 2]" 2
176 1 28 LEU HA 1 32 ARG H . . 4.390 3.867 3.689 4.014 . 0 0 "[ . 1 . 2]" 2
177 1 31 HIS HB3 1 32 ARG H . . 3.960 2.649 2.609 2.746 . 0 0 "[ . 1 . 2]" 2
178 1 32 ARG H 1 32 ARG QG . . 3.020 1.975 1.833 2.067 . 0 0 "[ . 1 . 2]" 2
179 1 28 LEU MD1 1 32 ARG H . . 4.350 3.233 2.927 3.500 . 0 0 "[ . 1 . 2]" 2
180 1 38 GLU HA 1 39 LYS H . . 3.210 2.394 2.139 3.155 . 0 0 "[ . 1 . 2]" 2
181 1 38 GLU HG2 1 39 LYS H . . 5.500 4.588 3.280 5.316 . 0 0 "[ . 1 . 2]" 2
182 1 38 GLU HG3 1 39 LYS H . . 5.500 4.508 2.667 5.474 . 0 0 "[ . 1 . 2]" 2
183 1 39 LYS H 1 39 LYS HB3 . . 4.120 3.182 2.587 3.633 . 0 0 "[ . 1 . 2]" 2
184 1 39 LYS H 1 39 LYS HB2 . . 4.120 3.157 2.331 4.080 . 0 0 "[ . 1 . 2]" 2
185 1 39 LYS H 1 39 LYS QG . . 4.200 2.859 1.906 4.124 . 0 0 "[ . 1 . 2]" 2
186 1 15 CYS H 1 18 CYS H . . 5.190 5.158 4.966 5.194 0.004 18 0 "[ . 1 . 2]" 2
187 1 17 GLU H 1 18 CYS H . . 3.010 2.409 2.304 2.543 . 0 0 "[ . 1 . 2]" 2
188 1 18 CYS H 1 19 GLY H . . 2.730 2.106 2.005 2.166 . 0 0 "[ . 1 . 2]" 2
189 1 18 CYS H 1 19 GLY HA2 . . 4.430 4.262 4.174 4.341 . 0 0 "[ . 1 . 2]" 2
190 1 15 CYS HB3 1 18 CYS H . . 3.470 2.723 2.585 2.831 . 0 0 "[ . 1 . 2]" 2
191 1 18 CYS H 1 18 CYS HB3 . . 3.370 3.066 3.007 3.123 . 0 0 "[ . 1 . 2]" 2
192 1 17 GLU HG2 1 18 CYS H . . 5.500 4.488 4.050 5.053 . 0 0 "[ . 1 . 2]" 2
193 1 17 GLU HG3 1 18 CYS H . . 5.500 4.598 4.005 4.942 . 0 0 "[ . 1 . 2]" 2
194 1 32 ARG H 1 33 GLY H . . 3.610 2.902 2.852 2.930 . 0 0 "[ . 1 . 2]" 2
195 1 15 CYS HA 1 18 CYS H . . 5.250 4.688 4.509 4.801 . 0 0 "[ . 1 . 2]" 2
196 1 16 ASN HA 1 18 CYS H . . 5.500 4.712 4.523 4.875 . 0 0 "[ . 1 . 2]" 2
197 1 32 ARG HB2 1 33 GLY H . . 3.960 2.979 2.902 3.077 . 0 0 "[ . 1 . 2]" 2
198 1 17 GLU QB 1 18 CYS H . . 3.110 2.349 2.240 2.475 . 0 0 "[ . 1 . 2]" 2
199 1 27 HIS H 1 27 HIS HD2 . . 3.450 2.599 2.159 3.207 . 0 0 "[ . 1 . 2]" 2
200 1 27 HIS H 1 28 LEU H . . 3.290 2.659 2.524 2.764 . 0 0 "[ . 1 . 2]" 2
201 1 26 SER HA 1 29 ALA H . . 3.840 3.653 3.485 3.854 0.014 20 0 "[ . 1 . 2]" 2
202 1 15 CYS H 1 28 LEU MD1 . . 4.290 3.198 2.923 3.432 . 0 0 "[ . 1 . 2]" 2
203 1 28 LEU MD1 1 31 HIS HD2 . . 3.430 2.090 1.961 2.334 . 0 0 "[ . 1 . 2]" 2
204 1 15 CYS HA 1 28 LEU MD1 . . 3.530 2.469 2.039 2.827 . 0 0 "[ . 1 . 2]" 2
205 1 28 LEU MD1 1 32 ARG HD2 . . 4.290 3.158 2.916 3.796 . 0 0 "[ . 1 . 2]" 2
206 1 28 LEU HA 1 28 LEU MD1 . . 3.150 2.161 1.983 2.431 . 0 0 "[ . 1 . 2]" 2
207 1 15 CYS HB2 1 28 LEU MD1 . . 3.420 2.193 1.895 2.392 . 0 0 "[ . 1 . 2]" 2
208 1 28 LEU MD1 1 32 ARG QG . . 3.400 2.277 1.972 2.520 . 0 0 "[ . 1 . 2]" 2
209 1 28 LEU HB2 1 28 LEU MD1 . . 3.510 2.375 2.238 2.488 . 0 0 "[ . 1 . 2]" 2
210 1 32 ARG HB2 1 33 GLY HA3 . . 5.350 4.827 4.771 4.860 . 0 0 "[ . 1 . 2]" 2
211 1 32 ARG HB2 1 33 GLY HA2 . . 5.350 4.286 4.097 4.351 . 0 0 "[ . 1 . 2]" 2
212 1 15 CYS H 1 21 VAL MG1 . . 5.260 5.020 4.790 5.159 . 0 0 "[ . 1 . 2]" 2
213 1 21 VAL H 1 21 VAL MG1 . . 4.020 3.880 3.806 3.980 . 0 0 "[ . 1 . 2]" 2
214 1 18 CYS HA 1 19 GLY HA3 . . 4.790 4.533 4.524 4.547 . 0 0 "[ . 1 . 2]" 2
215 1 14 LYS HA 1 21 VAL MG1 . . 3.870 3.292 3.088 3.428 . 0 0 "[ . 1 . 2]" 2
216 1 20 LYS HA 1 21 VAL MG1 . . 5.480 5.431 5.366 5.461 . 0 0 "[ . 1 . 2]" 2
217 1 11 LYS QE 1 21 VAL MG1 . . 4.490 3.833 1.981 4.490 0.000 16 0 "[ . 1 . 2]" 2
218 1 13 TYR QB 1 21 VAL MG1 . . 4.750 3.828 3.700 4.211 . 0 0 "[ . 1 . 2]" 2
219 1 14 LYS QD 1 19 GLY HA3 . . 5.180 4.731 3.622 5.179 . 0 0 "[ . 1 . 2]" 2
220 1 14 LYS QD 1 19 GLY HA2 . . 4.350 3.647 2.754 4.013 . 0 0 "[ . 1 . 2]" 2
221 1 14 LYS HB2 1 21 VAL MG1 . . 3.430 3.246 2.921 3.435 0.005 14 0 "[ . 1 . 2]" 2
222 1 14 LYS HG3 1 19 GLY HA2 . . 4.400 3.336 2.986 3.735 . 0 0 "[ . 1 . 2]" 2
223 1 35 HIS H 1 36 THR MG . . 4.940 3.952 3.407 4.596 . 0 0 "[ . 1 . 2]" 2
224 1 35 HIS HB2 1 36 THR MG . . 4.720 3.311 2.714 3.721 . 0 0 "[ . 1 . 2]" 2
225 1 35 HIS HB3 1 36 THR MG . . 4.660 4.060 3.352 4.661 0.001 13 0 "[ . 1 . 2]" 2
226 1 32 ARG HB3 1 36 THR MG . . 4.590 3.888 3.440 4.468 . 0 0 "[ . 1 . 2]" 2
227 1 23 THR HB 1 24 GLN H . . 4.900 3.496 2.540 4.579 . 0 0 "[ . 1 . 2]" 2
228 1 36 THR MG 1 37 GLY HA2 . . 5.370 4.913 3.777 5.373 0.003 12 0 "[ . 1 . 2]" 2
229 1 36 THR MG 1 37 GLY HA3 . . 5.370 5.053 4.309 5.410 0.040 16 0 "[ . 1 . 2]" 2
230 1 13 TYR QE 1 24 GLN HA . . 3.800 2.799 2.437 3.094 . 0 0 "[ . 1 . 2]" 2
231 1 13 TYR QE 1 25 ASN HA . . 4.350 4.028 3.783 4.237 . 0 0 "[ . 1 . 2]" 2
232 1 13 TYR QE 1 25 ASN HB3 . . 4.730 3.312 2.701 4.485 . 0 0 "[ . 1 . 2]" 2
233 1 12 PRO HG2 1 13 TYR QE . . 5.320 4.757 4.458 4.912 . 0 0 "[ . 1 . 2]" 2
234 1 13 TYR QE 1 24 GLN HB3 . . 5.500 5.006 4.532 5.418 . 0 0 "[ . 1 . 2]" 2
235 1 12 PRO HG3 1 13 TYR QE . . 5.320 4.989 4.647 5.165 . 0 0 "[ . 1 . 2]" 2
236 1 13 TYR QE 1 28 LEU MD2 . . 5.250 5.095 4.820 5.250 . 0 0 "[ . 1 . 2]" 2
237 1 21 VAL MG2 1 22 PHE H . . 4.490 3.986 3.869 4.114 . 0 0 "[ . 1 . 2]" 2
238 1 42 GLY HA3 1 43 PRO QD . . 3.550 2.524 1.959 3.471 . 0 0 "[ . 1 . 2]" 2
239 1 14 LYS QE 1 21 VAL MG2 . . 4.870 3.953 3.256 4.665 . 0 0 "[ . 1 . 2]" 2
240 1 27 HIS HA 1 27 HIS HD2 . . 3.740 3.039 2.378 3.477 . 0 0 "[ . 1 . 2]" 2
241 1 24 GLN HB2 1 27 HIS HD2 . . 4.800 2.940 2.113 3.965 . 0 0 "[ . 1 . 2]" 2
242 1 32 ARG HA 1 32 ARG HD2 . . 5.020 4.814 4.276 4.899 . 0 0 "[ . 1 . 2]" 2
243 1 22 PHE HB3 1 28 LEU HB3 . . 5.250 4.963 4.591 5.231 . 0 0 "[ . 1 . 2]" 2
244 1 22 PHE HB2 1 28 LEU HB3 . . 4.650 3.589 3.187 3.817 . 0 0 "[ . 1 . 2]" 2
245 1 28 LEU HG 1 32 ARG HD2 . . 4.560 2.587 2.253 3.532 . 0 0 "[ . 1 . 2]" 2
246 1 28 LEU HG 1 32 ARG HD3 . . 4.560 3.656 2.399 4.025 . 0 0 "[ . 1 . 2]" 2
247 1 28 LEU MD1 1 32 ARG HD3 . . 4.290 4.149 3.611 4.291 0.001 2 0 "[ . 1 . 2]" 2
248 1 22 PHE HB3 1 28 LEU H . . 5.140 3.692 3.265 3.962 . 0 0 "[ . 1 . 2]" 2
249 1 27 HIS HA 1 30 ARG QD . . 4.390 2.309 1.885 3.187 . 0 0 "[ . 1 . 2]" 2
250 1 22 PHE HB2 1 27 HIS HB2 . . 4.060 3.061 2.701 3.513 . 0 0 "[ . 1 . 2]" 2
251 1 13 TYR QB 1 22 PHE HB2 . . 3.620 3.178 2.853 3.353 . 0 0 "[ . 1 . 2]" 2
252 1 30 ARG QB 1 30 ARG QD . . 3.230 2.220 2.069 2.433 . 0 0 "[ . 1 . 2]" 2
253 1 22 PHE HB3 1 28 LEU HB2 . . 4.550 3.978 3.641 4.292 . 0 0 "[ . 1 . 2]" 2
254 1 22 PHE HB2 1 28 LEU HB2 . . 4.200 2.525 2.135 2.798 . 0 0 "[ . 1 . 2]" 2
255 1 22 PHE HB3 1 24 GLN HB2 . . 4.560 4.437 3.933 4.559 . 0 0 "[ . 1 . 2]" 2
256 1 22 PHE HB2 1 28 LEU MD1 . . 4.750 4.179 3.873 4.506 . 0 0 "[ . 1 . 2]" 2
257 1 22 PHE HB2 1 28 LEU MD2 . . 5.090 4.096 3.661 4.466 . 0 0 "[ . 1 . 2]" 2
258 1 18 CYS HA 1 35 HIS HE1 . . 4.540 3.982 3.493 4.542 0.002 19 0 "[ . 1 . 2]" 2
259 1 18 CYS HB3 1 35 HIS HE1 . . 3.260 2.053 1.999 2.256 . 0 0 "[ . 1 . 2]" 2
260 1 17 GLU QB 1 35 HIS HE1 . . 4.570 3.311 2.742 3.850 . 0 0 "[ . 1 . 2]" 2
261 1 20 LYS HD3 1 31 HIS HE1 . . 4.280 3.590 2.712 4.249 . 0 0 "[ . 1 . 2]" 2
262 1 31 HIS HE1 1 34 ILE HG12 . . 4.670 3.335 3.030 3.509 . 0 0 "[ . 1 . 2]" 2
263 1 31 HIS HE1 1 34 ILE MD . . 3.410 1.931 1.797 1.975 . 0 0 "[ . 1 . 2]" 2
264 1 14 LYS QE 1 19 GLY H . . 4.660 4.206 3.742 4.614 . 0 0 "[ . 1 . 2]" 2
265 1 14 LYS QE 1 20 LYS H . . 4.820 4.454 4.076 4.818 . 0 0 "[ . 1 . 2]" 2
266 1 11 LYS HA 1 11 LYS QE . . 5.050 4.329 2.022 5.073 0.023 18 0 "[ . 1 . 2]" 2
267 1 14 LYS QE 1 16 ASN HA . . 5.250 3.880 2.494 5.086 . 0 0 "[ . 1 . 2]" 2
268 1 14 LYS QE 1 19 GLY HA3 . . 3.940 3.004 2.535 3.700 . 0 0 "[ . 1 . 2]" 2
269 1 29 ALA MB 1 32 ARG HD2 . . 5.500 4.257 3.554 4.884 . 0 0 "[ . 1 . 2]" 2
270 1 29 ALA MB 1 32 ARG HD3 . . 5.500 3.803 3.488 4.557 . 0 0 "[ . 1 . 2]" 2
271 1 28 LEU HA 1 29 ALA MB . . 5.500 5.016 5.004 5.034 . 0 0 "[ . 1 . 2]" 2
272 1 29 ALA MB 1 30 ARG QD . . 5.500 5.162 4.782 5.490 . 0 0 "[ . 1 . 2]" 2
273 1 28 LEU HB3 1 29 ALA MB . . 4.470 4.032 3.918 4.108 . 0 0 "[ . 1 . 2]" 2
274 1 29 ALA MB 1 32 ARG QG . . 4.900 4.424 3.582 4.736 . 0 0 "[ . 1 . 2]" 2
275 1 29 ALA MB 1 30 ARG QB . . 4.170 3.806 3.718 3.919 . 0 0 "[ . 1 . 2]" 2
276 1 14 LYS QE 1 14 LYS HG2 . . 3.750 2.471 2.088 2.961 . 0 0 "[ . 1 . 2]" 2
277 1 11 LYS QE 1 21 VAL MG2 . . 4.260 3.098 1.880 4.254 . 0 0 "[ . 1 . 2]" 2
278 1 14 LYS QE 1 19 GLY HA2 . . 3.630 2.051 1.953 2.428 . 0 0 "[ . 1 . 2]" 2
279 1 14 LYS HB3 1 14 LYS QE . . 4.290 3.772 2.293 4.206 . 0 0 "[ . 1 . 2]" 2
280 1 31 HIS HE1 1 34 ILE MG . . 4.460 4.148 3.799 4.350 . 0 0 "[ . 1 . 2]" 2
281 1 34 ILE HG12 1 34 ILE MG . . 3.410 2.134 2.029 2.234 . 0 0 "[ . 1 . 2]" 2
282 1 34 ILE HG13 1 34 ILE MG . . 3.310 3.136 3.122 3.143 . 0 0 "[ . 1 . 2]" 2
283 1 13 TYR QB 1 28 LEU HB3 . . 4.040 3.174 2.823 3.546 . 0 0 "[ . 1 . 2]" 2
284 1 13 TYR QB 1 28 LEU HB2 . . 3.880 3.047 2.719 3.257 . 0 0 "[ . 1 . 2]" 2
285 1 28 LEU HB3 1 28 LEU MD2 . . 3.360 2.293 2.149 2.461 . 0 0 "[ . 1 . 2]" 2
286 1 13 TYR QD 1 23 THR HA . . 4.890 4.016 3.225 4.528 . 0 0 "[ . 1 . 2]" 2
287 1 34 ILE H 1 34 ILE MD . . 4.410 4.018 3.983 4.038 . 0 0 "[ . 1 . 2]" 2
288 1 34 ILE HA 1 34 ILE MD . . 4.090 4.065 4.056 4.089 . 0 0 "[ . 1 . 2]" 2
289 1 34 ILE HB 1 34 ILE MD . . 3.300 2.117 2.091 2.259 . 0 0 "[ . 1 . 2]" 2
290 1 12 PRO HA 1 13 TYR QD . . 4.640 4.403 4.226 4.534 . 0 0 "[ . 1 . 2]" 2
291 1 12 PRO HA 1 13 TYR QB . . 5.430 5.214 5.153 5.275 . 0 0 "[ . 1 . 2]" 2
292 1 34 ILE HA 1 34 ILE HG12 . . 4.010 3.937 3.932 3.947 . 0 0 "[ . 1 . 2]" 2
293 1 12 PRO HA 1 21 VAL MG1 . . 5.360 5.151 4.854 5.271 . 0 0 "[ . 1 . 2]" 2
294 1 34 ILE HA 1 34 ILE HG13 . . 3.610 3.548 3.542 3.552 . 0 0 "[ . 1 . 2]" 2
295 1 34 ILE HA 1 34 ILE MG . . 3.230 2.427 2.350 2.466 . 0 0 "[ . 1 . 2]" 2
296 1 13 TYR QE 1 25 ASN HB2 . . 4.730 3.391 2.636 4.265 . 0 0 "[ . 1 . 2]" 2
297 1 16 ASN QB 1 17 GLU HA . . 4.600 4.173 4.019 4.569 . 0 0 "[ . 1 . 2]" 2
298 1 13 TYR QB 1 22 PHE HB3 . . 4.950 4.730 4.395 4.952 0.002 20 0 "[ . 1 . 2]" 2
299 1 12 PRO HB2 1 13 TYR QB . . 5.040 3.856 3.793 3.923 . 0 0 "[ . 1 . 2]" 2
300 1 13 TYR QB 1 28 LEU HG . . 5.500 4.286 3.950 4.527 . 0 0 "[ . 1 . 2]" 2
301 1 36 THR HA 1 36 THR MG . . 3.370 2.683 2.127 3.206 . 0 0 "[ . 1 . 2]" 2
302 1 26 SER QB 1 27 HIS HD2 . . 4.910 2.908 2.473 3.668 . 0 0 "[ . 1 . 2]" 2
303 1 26 SER QB 1 29 ALA MB . . 4.450 4.329 4.066 4.450 0.000 12 0 "[ . 1 . 2]" 2
304 1 17 GLU HA 1 17 GLU HG2 . . 4.020 2.975 2.416 3.736 . 0 0 "[ . 1 . 2]" 2
305 1 14 LYS HB2 1 14 LYS QE . . 4.630 4.005 3.629 4.286 . 0 0 "[ . 1 . 2]" 2
306 1 14 LYS HB3 1 21 VAL MG2 . . 4.040 3.831 3.210 4.040 . 0 0 "[ . 1 . 2]" 2
307 1 14 LYS HB2 1 21 VAL MG2 . . 3.840 2.379 1.795 2.640 . 0 0 "[ . 1 . 2]" 2
308 1 13 TYR QD 1 14 LYS H . . 4.690 4.487 4.328 4.647 . 0 0 "[ . 1 . 2]" 2
309 1 13 TYR HA 1 13 TYR QD . . 3.510 2.847 2.668 2.946 . 0 0 "[ . 1 . 2]" 2
310 1 13 TYR QD 1 25 ASN HA . . 3.980 3.214 2.945 3.451 . 0 0 "[ . 1 . 2]" 2
311 1 13 TYR QD 1 22 PHE HB2 . . 4.870 4.081 3.751 4.326 . 0 0 "[ . 1 . 2]" 2
312 1 13 TYR QD 1 28 LEU HB3 . . 4.900 4.629 4.354 4.896 . 0 0 "[ . 1 . 2]" 2
313 1 12 PRO HB2 1 13 TYR QD . . 4.820 2.280 2.036 2.619 . 0 0 "[ . 1 . 2]" 2
314 1 13 TYR QD 1 28 LEU HB2 . . 4.960 4.829 4.520 4.954 . 0 0 "[ . 1 . 2]" 2
315 1 13 TYR QD 1 28 LEU MD2 . . 3.640 3.419 3.091 3.635 . 0 0 "[ . 1 . 2]" 2
316 1 32 ARG HA 1 36 THR H . . 5.500 4.903 4.428 5.119 . 0 0 "[ . 1 . 2]" 2
317 1 32 ARG HA 1 35 HIS HD2 . . 3.600 2.092 2.001 2.299 . 0 0 "[ . 1 . 2]" 2
318 1 32 ARG HA 1 32 ARG HD3 . . 5.020 4.621 4.467 4.987 . 0 0 "[ . 1 . 2]" 2
319 1 32 ARG HA 1 35 HIS HB2 . . 4.590 3.518 3.098 3.764 . 0 0 "[ . 1 . 2]" 2
320 1 32 ARG HA 1 32 ARG QG . . 3.650 2.470 2.413 2.595 . 0 0 "[ . 1 . 2]" 2
321 1 28 LEU MD1 1 32 ARG HA . . 4.840 4.039 3.777 4.304 . 0 0 "[ . 1 . 2]" 2
322 1 14 LYS HA 1 22 PHE QD . . 4.710 3.775 3.476 4.012 . 0 0 "[ . 1 . 2]" 2
323 1 22 PHE QD 1 27 HIS HB3 . . 3.510 2.228 2.012 2.618 . 0 0 "[ . 1 . 2]" 2
324 1 13 TYR QB 1 22 PHE QD . . 3.930 3.528 3.192 3.861 . 0 0 "[ . 1 . 2]" 2
325 1 22 PHE QD 1 28 LEU HB3 . . 4.560 3.918 3.698 4.288 . 0 0 "[ . 1 . 2]" 2
326 1 22 PHE QD 1 28 LEU HG . . 4.860 4.667 4.325 4.874 0.014 20 0 "[ . 1 . 2]" 2
327 1 22 PHE QD 1 28 LEU HB2 . . 3.910 2.227 1.999 2.650 . 0 0 "[ . 1 . 2]" 2
328 1 22 PHE QD 1 28 LEU MD1 . . 3.480 2.507 2.129 2.894 . 0 0 "[ . 1 . 2]" 2
329 1 21 VAL MG1 1 22 PHE QD . . 4.790 4.027 3.817 4.257 . 0 0 "[ . 1 . 2]" 2
330 1 21 VAL MG2 1 22 PHE QD . . 5.500 4.807 4.617 5.021 . 0 0 "[ . 1 . 2]" 2
331 1 31 HIS HA 1 31 HIS HD2 . . 4.830 4.651 4.552 4.733 . 0 0 "[ . 1 . 2]" 2
332 1 22 PHE QE 1 31 HIS HA . . 5.480 5.031 4.730 5.479 . 0 0 "[ . 1 . 2]" 2
333 1 17 GLU HA 1 17 GLU HG3 . . 4.020 3.372 2.410 3.847 . 0 0 "[ . 1 . 2]" 2
334 1 31 HIS HA 1 34 ILE HG12 . . 4.710 3.743 3.581 3.875 . 0 0 "[ . 1 . 2]" 2
335 1 31 HIS HA 1 34 ILE MD . . 4.870 4.672 4.545 4.816 . 0 0 "[ . 1 . 2]" 2
336 1 31 HIS HA 1 34 ILE MG . . 4.230 2.997 2.810 3.167 . 0 0 "[ . 1 . 2]" 2
337 1 30 ARG HA 1 30 ARG QD . . 4.580 4.405 4.234 4.588 0.008 13 0 "[ . 1 . 2]" 2
338 1 29 ALA MB 1 30 ARG HA . . 4.290 3.753 3.678 3.824 . 0 0 "[ . 1 . 2]" 2
339 1 15 CYS HB2 1 20 LYS HA . . 5.500 5.193 4.838 5.500 0.000 16 0 "[ . 1 . 2]" 2
340 1 20 LYS HA 1 20 LYS HG3 . . 3.850 2.460 2.179 2.879 . 0 0 "[ . 1 . 2]" 2
341 1 15 CYS HB2 1 20 LYS HB3 . . 4.690 3.770 2.926 4.574 . 0 0 "[ . 1 . 2]" 2
342 1 20 LYS HA 1 21 VAL HB . . 4.970 4.684 4.604 4.796 . 0 0 "[ . 1 . 2]" 2
343 1 20 LYS HA 1 20 LYS HG2 . . 3.850 2.768 2.316 3.168 . 0 0 "[ . 1 . 2]" 2
344 1 20 LYS HA 1 21 VAL MG2 . . 3.720 3.365 2.985 3.726 0.006 20 0 "[ . 1 . 2]" 2
345 1 15 CYS HB3 1 20 LYS HB2 . . 4.800 3.399 3.069 3.936 . 0 0 "[ . 1 . 2]" 2
346 1 22 PHE QE 1 28 LEU HA . . 4.520 3.343 3.197 3.690 . 0 0 "[ . 1 . 2]" 2
347 1 22 PHE QE 1 31 HIS HB2 . . 4.750 2.972 2.580 3.406 . 0 0 "[ . 1 . 2]" 2
348 1 15 CYS HB2 1 22 PHE QE . . 3.550 2.424 2.184 2.602 . 0 0 "[ . 1 . 2]" 2
349 1 20 LYS HB3 1 22 PHE QE . . 3.950 2.610 2.092 3.257 . 0 0 "[ . 1 . 2]" 2
350 1 20 LYS HB2 1 22 PHE QE . . 3.950 3.326 2.703 3.929 . 0 0 "[ . 1 . 2]" 2
351 1 22 PHE QE 1 28 LEU MD1 . . 3.570 2.096 1.925 2.382 . 0 0 "[ . 1 . 2]" 2
352 1 28 LEU HA 1 31 HIS H . . 4.030 3.278 3.138 3.408 . 0 0 "[ . 1 . 2]" 2
353 1 28 LEU HA 1 31 HIS HB3 . . 3.660 2.211 2.089 2.440 . 0 0 "[ . 1 . 2]" 2
354 1 28 LEU HA 1 28 LEU HG . . 4.020 3.324 3.210 3.391 . 0 0 "[ . 1 . 2]" 2
355 1 22 PHE QD 1 28 LEU HA . . 4.180 3.265 3.039 3.521 . 0 0 "[ . 1 . 2]" 2
356 1 26 SER HA 1 27 HIS HA . . 4.820 4.795 4.756 4.828 0.008 15 0 "[ . 1 . 2]" 2
357 1 11 LYS QB 1 21 VAL MG1 . . 4.050 2.136 1.809 2.599 . 0 0 "[ . 1 . 2]" 2
358 1 18 CYS HB2 1 35 HIS HE1 . . 3.830 3.703 3.410 3.793 . 0 0 "[ . 1 . 2]" 2
359 1 18 CYS H 1 18 CYS HB2 . . 3.920 3.707 3.667 3.765 . 0 0 "[ . 1 . 2]" 2
360 1 17 GLU QB 1 18 CYS HB2 . . 5.230 4.965 4.930 5.000 . 0 0 "[ . 1 . 2]" 2
361 1 12 PRO HB3 1 21 VAL MG1 . . 5.000 4.939 4.780 4.999 . 0 0 "[ . 1 . 2]" 2
362 1 12 PRO HB2 1 21 VAL MG1 . . 4.500 4.454 4.311 4.501 0.001 6 0 "[ . 1 . 2]" 2
363 1 24 GLN H 1 27 HIS HB3 . . 4.760 4.523 4.339 4.741 . 0 0 "[ . 1 . 2]" 2
364 1 24 GLN HB3 1 27 HIS HD2 . . 4.900 3.655 2.359 4.734 . 0 0 "[ . 1 . 2]" 2
365 1 24 GLN HA 1 25 ASN HA . . 4.640 4.335 4.308 4.430 . 0 0 "[ . 1 . 2]" 2
366 1 13 TYR QB 1 25 ASN HA . . 4.110 2.858 2.613 3.240 . 0 0 "[ . 1 . 2]" 2
367 1 22 PHE HB2 1 27 HIS HB3 . . 4.370 3.729 3.386 4.341 . 0 0 "[ . 1 . 2]" 2
368 1 25 ASN HA 1 28 LEU HB3 . . 3.480 2.687 2.543 2.891 . 0 0 "[ . 1 . 2]" 2
369 1 25 ASN HA 1 28 LEU HB2 . . 4.030 3.722 3.449 3.999 . 0 0 "[ . 1 . 2]" 2
370 1 25 ASN HA 1 28 LEU MD2 . . 4.020 3.417 3.125 3.712 . 0 0 "[ . 1 . 2]" 2
371 1 24 GLN HB2 1 27 HIS HB2 . . 4.610 3.046 2.228 3.373 . 0 0 "[ . 1 . 2]" 2
372 1 22 PHE HZ 1 31 HIS HE1 . . 4.850 3.703 3.375 4.260 . 0 0 "[ . 1 . 2]" 2
373 1 22 PHE HZ 1 31 HIS HD2 . . 4.850 3.436 3.017 3.875 . 0 0 "[ . 1 . 2]" 2
374 1 22 PHE HZ 1 31 HIS HB2 . . 4.550 3.179 2.786 3.609 . 0 0 "[ . 1 . 2]" 2
375 1 22 PHE HZ 1 31 HIS HB3 . . 4.020 3.399 3.141 3.739 . 0 0 "[ . 1 . 2]" 2
376 1 14 LYS QD 1 16 ASN HA . . 4.790 4.309 2.681 4.759 . 0 0 "[ . 1 . 2]" 2
377 1 20 LYS HB3 1 22 PHE HZ . . 4.270 2.742 2.129 3.586 . 0 0 "[ . 1 . 2]" 2
378 1 20 LYS HD3 1 22 PHE HZ . . 4.630 2.794 2.003 3.682 . 0 0 "[ . 1 . 2]" 2
379 1 20 LYS HB2 1 22 PHE HZ . . 4.270 3.390 2.763 3.991 . 0 0 "[ . 1 . 2]" 2
380 1 22 PHE HZ 1 28 LEU MD1 . . 5.320 3.579 3.297 3.842 . 0 0 "[ . 1 . 2]" 2
381 1 29 ALA HA 1 31 HIS H . . 4.840 4.318 4.208 4.433 . 0 0 "[ . 1 . 2]" 2
382 1 29 ALA HA 1 32 ARG QG . . 3.470 3.027 1.965 3.457 . 0 0 "[ . 1 . 2]" 2
383 1 28 LEU HG 1 29 ALA HA . . 4.280 3.223 3.128 3.476 . 0 0 "[ . 1 . 2]" 2
384 1 28 LEU MD1 1 29 ALA HA . . 4.830 4.271 4.088 4.524 . 0 0 "[ . 1 . 2]" 2
385 1 28 LEU MD2 1 29 ALA HA . . 5.280 4.474 4.176 4.723 . 0 0 "[ . 1 . 2]" 2
386 1 32 ARG H 1 35 HIS HD2 . . 5.500 4.672 4.524 4.924 . 0 0 "[ . 1 . 2]" 2
387 1 35 HIS HB3 1 35 HIS HD2 . . 3.780 3.640 3.525 3.760 . 0 0 "[ . 1 . 2]" 2
388 1 32 ARG HB3 1 35 HIS HD2 . . 4.170 3.642 3.162 4.050 . 0 0 "[ . 1 . 2]" 2
389 1 17 GLU QB 1 35 HIS HD2 . . 4.070 2.720 2.322 3.054 . 0 0 "[ . 1 . 2]" 2
390 1 13 TYR QB 1 14 LYS HA . . 5.440 4.227 4.148 4.329 . 0 0 "[ . 1 . 2]" 2
391 1 14 LYS HA 1 21 VAL MG2 . . 4.270 2.733 2.223 3.130 . 0 0 "[ . 1 . 2]" 2
392 1 27 HIS HA 1 30 ARG QB . . 4.130 4.040 3.931 4.123 . 0 0 "[ . 1 . 2]" 2
393 1 29 ALA HA 1 32 ARG HB3 . . 5.370 4.756 4.409 4.955 . 0 0 "[ . 1 . 2]" 2
394 1 31 HIS HD2 1 32 ARG HA . . 3.920 3.014 2.743 3.361 . 0 0 "[ . 1 . 2]" 2
395 1 28 LEU HA 1 31 HIS HD2 . . 3.720 3.606 3.481 3.718 . 0 0 "[ . 1 . 2]" 2
396 1 31 HIS HB3 1 31 HIS HD2 . . 3.960 2.774 2.732 2.823 . 0 0 "[ . 1 . 2]" 2
397 1 31 HIS HD2 1 32 ARG QG . . 3.930 2.724 2.523 3.051 . 0 0 "[ . 1 . 2]" 2
398 1 32 ARG H 1 32 ARG HB3 . . 3.920 3.607 3.550 3.613 . 0 0 "[ . 1 . 2]" 2
399 1 32 ARG H 1 32 ARG HB2 . . 3.960 2.662 2.597 2.888 . 0 0 "[ . 1 . 2]" 2
400 1 29 ALA HA 1 32 ARG HB2 . . 4.470 3.386 3.110 3.621 . 0 0 "[ . 1 . 2]" 2
401 1 28 LEU MD1 1 32 ARG HB3 . . 5.150 4.690 4.471 4.917 . 0 0 "[ . 1 . 2]" 2
402 1 15 CYS HB3 1 31 HIS HD2 . . 4.370 4.278 4.117 4.371 0.001 6 0 "[ . 1 . 2]" 2
403 1 14 LYS HA 1 15 CYS HB3 . . 5.030 4.890 4.806 5.030 . 0 0 "[ . 1 . 2]" 2
404 1 15 CYS HB3 1 20 LYS HB3 . . 4.800 4.149 3.373 4.713 . 0 0 "[ . 1 . 2]" 2
405 1 15 CYS HB3 1 28 LEU MD1 . . 3.780 3.569 3.299 3.760 . 0 0 "[ . 1 . 2]" 2
406 1 15 CYS HB2 1 19 GLY H . . 4.590 3.779 3.588 4.029 . 0 0 "[ . 1 . 2]" 2
407 1 15 CYS HB2 1 22 PHE QD . . 4.670 4.228 3.992 4.445 . 0 0 "[ . 1 . 2]" 2
408 1 15 CYS HB2 1 31 HIS HD2 . . 3.470 3.058 2.950 3.231 . 0 0 "[ . 1 . 2]" 2
409 1 13 TYR QD 1 24 GLN HA . . 4.810 3.448 3.173 3.804 . 0 0 "[ . 1 . 2]" 2
410 1 15 CYS HB3 1 22 PHE QE . . 3.990 3.813 3.591 3.956 . 0 0 "[ . 1 . 2]" 2
411 1 14 LYS HA 1 15 CYS HB2 . . 4.410 4.317 4.234 4.395 . 0 0 "[ . 1 . 2]" 2
412 1 15 CYS HB3 1 19 GLY HA2 . . 4.800 3.677 3.413 3.991 . 0 0 "[ . 1 . 2]" 2
413 1 15 CYS HB2 1 20 LYS HB2 . . 4.690 3.595 3.032 4.281 . 0 0 "[ . 1 . 2]" 2
414 1 14 LYS QD 1 21 VAL MG2 . . 3.790 3.445 2.669 3.804 0.014 20 0 "[ . 1 . 2]" 2
415 1 20 LYS HD2 1 31 HIS HE1 . . 4.280 2.968 2.268 3.967 . 0 0 "[ . 1 . 2]" 2
416 1 20 LYS HD2 1 22 PHE QE . . 4.980 4.211 3.242 4.871 . 0 0 "[ . 1 . 2]" 2
417 1 20 LYS HD3 1 22 PHE QE . . 4.980 3.517 2.623 4.473 . 0 0 "[ . 1 . 2]" 2
418 1 20 LYS HD2 1 22 PHE HZ . . 4.630 3.434 2.047 4.188 . 0 0 "[ . 1 . 2]" 2
419 1 20 LYS HA 1 20 LYS HD3 . . 4.680 4.567 4.441 4.682 0.002 9 0 "[ . 1 . 2]" 2
420 1 20 LYS HA 1 20 LYS HD2 . . 4.680 4.411 4.146 4.683 0.003 3 0 "[ . 1 . 2]" 2
421 1 15 CYS HB3 1 17 GLU QB . . 4.880 3.971 3.820 4.116 . 0 0 "[ . 1 . 2]" 2
422 1 17 GLU QB 1 18 CYS HB3 . . 4.370 3.695 3.607 3.798 . 0 0 "[ . 1 . 2]" 2
423 1 10 LYS HA 1 10 LYS QD . . 4.800 3.506 2.008 4.455 . 0 0 "[ . 1 . 2]" 2
424 1 31 HIS HB2 1 32 ARG H . . 4.210 3.956 3.921 4.038 . 0 0 "[ . 1 . 2]" 2
425 1 31 HIS HB2 1 31 HIS HD2 . . 3.940 3.869 3.822 3.908 . 0 0 "[ . 1 . 2]" 2
426 1 22 PHE QE 1 31 HIS HB3 . . 4.220 3.535 3.212 3.806 . 0 0 "[ . 1 . 2]" 2
427 1 28 LEU MD1 1 31 HIS HB2 . . 4.540 4.261 4.099 4.451 . 0 0 "[ . 1 . 2]" 2
428 1 28 LEU MD1 1 31 HIS HB3 . . 4.450 2.895 2.772 3.116 . 0 0 "[ . 1 . 2]" 2
429 1 32 ARG HA 1 35 HIS HB3 . . 5.170 5.034 4.681 5.172 0.002 4 0 "[ . 1 . 2]" 2
430 1 17 GLU QB 1 35 HIS HB2 . . 4.940 3.998 3.694 4.556 . 0 0 "[ . 1 . 2]" 2
431 1 32 ARG HB3 1 35 HIS HB2 . . 4.420 3.952 3.788 4.080 . 0 0 "[ . 1 . 2]" 2
432 1 32 ARG QG 1 35 HIS HD2 . . 4.910 3.481 3.226 3.905 . 0 0 "[ . 1 . 2]" 2
433 1 28 LEU HG 1 32 ARG QG . . 4.050 2.697 2.374 3.048 . 0 0 "[ . 1 . 2]" 2
434 1 30 ARG HA 1 30 ARG HG2 . . 3.900 3.794 3.688 3.902 0.002 20 0 "[ . 1 . 2]" 2
435 1 30 ARG H 1 30 ARG HG3 . . 4.350 3.361 3.013 3.769 . 0 0 "[ . 1 . 2]" 2
436 1 30 ARG HA 1 30 ARG HG3 . . 3.900 3.710 3.634 3.801 . 0 0 "[ . 1 . 2]" 2
437 1 22 PHE QD 1 28 LEU MD2 . . 4.850 3.224 2.858 3.643 . 0 0 "[ . 1 . 2]" 2
438 1 13 TYR HA 1 28 LEU MD2 . . 4.040 3.422 2.977 3.756 . 0 0 "[ . 1 . 2]" 2
439 1 28 LEU HA 1 28 LEU MD2 . . 4.400 3.925 3.844 3.980 . 0 0 "[ . 1 . 2]" 2
440 1 13 TYR QB 1 28 LEU MD2 . . 3.380 1.905 1.766 2.030 . 0 0 "[ . 1 . 2]" 2
441 1 20 LYS H 1 20 LYS HG3 . . 4.720 3.734 2.940 4.282 . 0 0 "[ . 1 . 2]" 2
442 1 20 LYS H 1 20 LYS HG2 . . 4.720 4.479 4.070 4.636 . 0 0 "[ . 1 . 2]" 2
443 1 20 LYS HG3 1 21 VAL H . . 4.500 3.821 2.486 4.501 0.001 3 0 "[ . 1 . 2]" 2
444 1 39 LYS HA 1 40 PRO HD2 . . 3.270 2.205 1.960 2.386 . 0 0 "[ . 1 . 2]" 2
445 1 39 LYS HA 1 40 PRO HD3 . . 3.270 2.401 2.254 2.887 . 0 0 "[ . 1 . 2]" 2
446 1 11 LYS HA 1 12 PRO HD3 . . 3.110 2.296 2.254 2.356 . 0 0 "[ . 1 . 2]" 2
447 1 11 LYS HA 1 12 PRO HD2 . . 3.110 2.367 2.181 2.523 . 0 0 "[ . 1 . 2]" 2
448 1 11 LYS QB 1 12 PRO HD2 . . 4.030 2.132 1.977 2.428 . 0 0 "[ . 1 . 2]" 2
449 1 11 LYS QB 1 12 PRO HD3 . . 4.030 3.456 3.261 3.680 . 0 0 "[ . 1 . 2]" 2
450 1 42 GLY HA2 1 43 PRO QD . . 3.550 2.569 1.955 3.450 . 0 0 "[ . 1 . 2]" 2
451 1 14 LYS HG2 1 19 GLY HA2 . . 4.400 2.819 2.476 3.114 . 0 0 "[ . 1 . 2]" 2
452 1 14 LYS HG2 1 21 VAL MG2 . . 4.010 3.595 2.352 4.011 0.001 14 0 "[ . 1 . 2]" 2
453 1 14 LYS HG3 1 21 VAL MG2 . . 4.010 2.311 2.024 2.624 . 0 0 "[ . 1 . 2]" 2
454 1 13 TYR H 1 13 TYR QE . . 5.080 5.003 4.867 5.081 0.001 14 0 "[ . 1 . 2]" 2
455 1 14 LYS QE 1 14 LYS HG3 . . 3.750 2.573 2.107 3.257 . 0 0 "[ . 1 . 2]" 2
456 1 14 LYS HA 1 19 GLY HA2 . . 5.500 5.218 4.884 5.499 . 0 0 "[ . 1 . 2]" 2
457 1 18 CYS HA 1 19 GLY HA2 . . 5.500 5.112 5.062 5.152 . 0 0 "[ . 1 . 2]" 2
458 1 22 PHE HB3 1 27 HIS HB2 . . 3.710 2.207 2.030 2.506 . 0 0 "[ . 1 . 2]" 2
459 1 22 PHE HB3 1 27 HIS HB3 . . 4.210 2.511 2.180 3.078 . 0 0 "[ . 1 . 2]" 2
460 1 22 PHE QD 1 27 HIS HB2 . . 3.910 3.355 2.998 3.835 . 0 0 "[ . 1 . 2]" 2
461 1 26 SER HA 1 29 ALA MB . . 3.210 2.669 2.502 2.896 . 0 0 "[ . 1 . 2]" 2
462 1 15 CYS H 1 31 HIS HD2 . . 5.500 5.478 5.264 5.511 0.011 18 0 "[ . 1 . 2]" 2
463 1 31 HIS HE1 1 35 HIS HD2 . . 5.500 4.983 4.274 5.502 0.002 12 0 "[ . 1 . 2]" 2
464 1 10 LYS HA 1 10 LYS QG . . 3.590 2.703 2.159 3.459 . 0 0 "[ . 1 . 2]" 2
465 1 10 LYS QG 1 11 LYS H . . 5.340 3.858 2.075 4.780 . 0 0 "[ . 1 . 2]" 2
466 1 11 LYS HA 1 12 PRO QG . . 4.430 3.984 3.875 4.082 . 0 0 "[ . 1 . 2]" 2
467 1 11 LYS QB 1 12 PRO QD . . 3.470 2.112 1.962 2.395 . 0 0 "[ . 1 . 2]" 2
468 1 11 LYS QE 1 11 LYS QG . . 3.380 2.218 2.033 2.566 . 0 0 "[ . 1 . 2]" 2
469 1 11 LYS QG 1 12 PRO QD . . 4.160 3.251 2.411 3.959 . 0 0 "[ . 1 . 2]" 2
470 1 12 PRO QG 1 13 TYR H . . 3.980 1.903 1.885 1.947 . 0 0 "[ . 1 . 2]" 2
471 1 12 PRO QG 1 13 TYR QD . . 4.550 3.079 2.811 3.311 . 0 0 "[ . 1 . 2]" 2
472 1 12 PRO QG 1 13 TYR QE . . 4.480 4.332 4.050 4.479 . 0 0 "[ . 1 . 2]" 2
473 1 12 PRO QG 1 23 THR HA . . 4.570 2.344 1.964 3.125 . 0 0 "[ . 1 . 2]" 2
474 1 12 PRO QD 1 13 TYR H . . 4.070 2.705 2.682 2.716 . 0 0 "[ . 1 . 2]" 2
475 1 12 PRO QD 1 13 TYR QD . . 5.200 4.847 4.661 5.049 . 0 0 "[ . 1 . 2]" 2
476 1 13 TYR QB 1 25 ASN QB . . 4.360 3.714 3.420 4.309 . 0 0 "[ . 1 . 2]" 2
477 1 13 TYR QD 1 25 ASN QB . . 4.730 3.121 2.713 3.692 . 0 0 "[ . 1 . 2]" 2
478 1 13 TYR QE 1 25 ASN QB . . 3.920 2.760 2.569 3.234 . 0 0 "[ . 1 . 2]" 2
479 1 14 LYS HA 1 14 LYS QG . . 3.720 2.543 2.439 2.623 . 0 0 "[ . 1 . 2]" 2
480 1 14 LYS QG 1 15 CYS H . . 3.350 2.240 1.891 2.428 . 0 0 "[ . 1 . 2]" 2
481 1 14 LYS QG 1 15 CYS HA . . 5.340 3.968 3.812 4.246 . 0 0 "[ . 1 . 2]" 2
482 1 14 LYS QG 1 15 CYS HB3 . . 4.520 3.942 3.820 4.060 . 0 0 "[ . 1 . 2]" 2
483 1 14 LYS QG 1 16 ASN HA . . 5.340 4.113 3.657 4.516 . 0 0 "[ . 1 . 2]" 2
484 1 14 LYS QG 1 19 GLY H . . 4.470 4.082 3.902 4.304 . 0 0 "[ . 1 . 2]" 2
485 1 14 LYS QG 1 19 GLY HA2 . . 3.800 2.662 2.388 2.948 . 0 0 "[ . 1 . 2]" 2
486 1 14 LYS QG 1 19 GLY HA3 . . 4.580 3.971 3.682 4.275 . 0 0 "[ . 1 . 2]" 2
487 1 14 LYS QG 1 20 LYS H . . 4.840 3.710 3.217 4.005 . 0 0 "[ . 1 . 2]" 2
488 1 14 LYS QG 1 21 VAL MG2 . . 3.450 2.272 2.007 2.591 . 0 0 "[ . 1 . 2]" 2
489 1 15 CYS H 1 20 LYS QB . . 5.160 3.763 3.454 3.915 . 0 0 "[ . 1 . 2]" 2
490 1 15 CYS HB2 1 20 LYS QB . . 4.100 3.093 2.838 3.289 . 0 0 "[ . 1 . 2]" 2
491 1 15 CYS HB3 1 20 LYS QB . . 3.940 3.160 3.016 3.436 . 0 0 "[ . 1 . 2]" 2
492 1 16 ASN QB 1 17 GLU QG . . 4.520 3.725 3.478 4.347 . 0 0 "[ . 1 . 2]" 2
493 1 17 GLU H 1 17 GLU QG . . 3.360 2.687 2.227 3.347 . 0 0 "[ . 1 . 2]" 2
494 1 17 GLU HA 1 17 GLU QG . . 3.330 2.667 2.281 3.051 . 0 0 "[ . 1 . 2]" 2
495 1 17 GLU QG 1 18 CYS H . . 4.790 4.014 3.762 4.285 . 0 0 "[ . 1 . 2]" 2
496 1 17 GLU QG 1 35 HIS HB2 . . 4.310 3.571 2.816 4.311 0.001 12 0 "[ . 1 . 2]" 2
497 1 20 LYS H 1 20 LYS QB . . 2.870 2.245 2.151 2.368 . 0 0 "[ . 1 . 2]" 2
498 1 20 LYS H 1 20 LYS QG . . 3.900 3.534 2.879 3.921 0.021 15 0 "[ . 1 . 2]" 2
499 1 20 LYS H 1 20 LYS QD . . 4.660 4.121 3.636 4.524 . 0 0 "[ . 1 . 2]" 2
500 1 20 LYS HA 1 20 LYS QG . . 3.360 2.270 2.142 2.363 . 0 0 "[ . 1 . 2]" 2
501 1 20 LYS HA 1 20 LYS QD . . 4.070 3.990 3.868 4.074 0.004 3 0 "[ . 1 . 2]" 2
502 1 20 LYS HA 1 20 LYS QE . . 5.340 4.413 3.642 4.768 . 0 0 "[ . 1 . 2]" 2
503 1 20 LYS QB 1 20 LYS QD . . 3.330 2.118 2.009 2.235 . 0 0 "[ . 1 . 2]" 2
504 1 20 LYS QB 1 21 VAL H . . 3.500 2.995 2.039 3.501 0.001 14 0 "[ . 1 . 2]" 2
505 1 20 LYS QB 1 22 PHE QE . . 3.410 2.425 2.082 2.712 . 0 0 "[ . 1 . 2]" 2
506 1 20 LYS QB 1 22 PHE HZ . . 3.670 2.587 2.107 3.197 . 0 0 "[ . 1 . 2]" 2
507 1 20 LYS QE 1 20 LYS QG . . 3.230 2.218 2.079 2.574 . 0 0 "[ . 1 . 2]" 2
508 1 20 LYS QG 1 21 VAL H . . 3.810 2.988 1.884 3.752 . 0 0 "[ . 1 . 2]" 2
509 1 20 LYS QG 1 22 PHE HZ . . 4.980 3.845 2.825 4.672 . 0 0 "[ . 1 . 2]" 2
510 1 20 LYS QD 1 22 PHE QE . . 4.330 3.297 2.592 4.026 . 0 0 "[ . 1 . 2]" 2
511 1 20 LYS QD 1 22 PHE HZ . . 3.960 2.541 1.990 3.369 . 0 0 "[ . 1 . 2]" 2
512 1 20 LYS QD 1 31 HIS HE1 . . 3.520 2.776 2.217 3.503 . 0 0 "[ . 1 . 2]" 2
513 1 23 THR HB 1 24 GLN QG . . 4.590 3.475 2.778 4.576 . 0 0 "[ . 1 . 2]" 2
514 1 23 THR MG 1 24 GLN QG . . 4.390 3.412 1.980 4.390 0.000 20 0 "[ . 1 . 2]" 2
515 1 24 GLN H 1 24 GLN QG . . 3.940 2.947 2.727 3.382 . 0 0 "[ . 1 . 2]" 2
516 1 27 HIS HA 1 30 ARG QG . . 4.390 2.303 2.046 2.613 . 0 0 "[ . 1 . 2]" 2
517 1 28 LEU MD2 1 32 ARG QD . . 4.560 3.216 2.831 3.579 . 0 0 "[ . 1 . 2]" 2
518 1 29 ALA HA 1 32 ARG QD . . 4.290 2.217 1.980 2.584 . 0 0 "[ . 1 . 2]" 2
519 1 30 ARG H 1 30 ARG QG . . 3.560 2.219 2.017 2.369 . 0 0 "[ . 1 . 2]" 2
520 1 30 ARG QG 1 31 HIS H . . 4.400 2.209 2.039 2.364 . 0 0 "[ . 1 . 2]" 2
521 1 30 ARG QG 1 31 HIS HA . . 4.490 3.186 3.052 3.334 . 0 0 "[ . 1 . 2]" 2
522 1 32 ARG H 1 32 ARG QD . . 4.420 3.598 3.325 3.850 . 0 0 "[ . 1 . 2]" 2
523 1 32 ARG HA 1 32 ARG QD . . 4.310 4.189 4.044 4.239 . 0 0 "[ . 1 . 2]" 2
524 1 32 ARG HB2 1 32 ARG QD . . 3.720 2.355 2.096 3.119 . 0 0 "[ . 1 . 2]" 2
525 1 32 ARG HB2 1 33 GLY QA . . 4.610 4.010 3.873 4.060 . 0 0 "[ . 1 . 2]" 2
526 1 32 ARG HB3 1 33 GLY QA . . 4.960 4.382 4.308 4.667 . 0 0 "[ . 1 . 2]" 2
527 1 33 GLY QA 1 35 HIS H . . 4.370 3.429 3.364 3.524 . 0 0 "[ . 1 . 2]" 2
528 1 33 GLY QA 1 36 THR H . . 4.680 3.229 2.955 3.545 . 0 0 "[ . 1 . 2]" 2
529 1 33 GLY QA 1 36 THR MG . . 4.170 2.793 1.957 3.979 . 0 0 "[ . 1 . 2]" 2
530 1 37 GLY QA 1 38 GLU QB . . 5.180 4.055 3.577 4.461 . 0 0 "[ . 1 . 2]" 2
531 1 38 GLU H 1 38 GLU QB . . 3.390 2.630 2.252 3.321 . 0 0 "[ . 1 . 2]" 2
532 1 38 GLU H 1 38 GLU QG . . 4.620 3.234 2.130 4.157 . 0 0 "[ . 1 . 2]" 2
533 1 38 GLU HA 1 38 GLU QG . . 3.730 2.674 2.216 3.339 . 0 0 "[ . 1 . 2]" 2
534 1 38 GLU QB 1 39 LYS H . . 4.400 3.584 2.356 4.041 . 0 0 "[ . 1 . 2]" 2
535 1 39 LYS H 1 39 LYS QB . . 3.390 2.688 2.302 3.365 . 0 0 "[ . 1 . 2]" 2
536 1 39 LYS QB 1 40 PRO QD . . 3.870 2.693 2.019 3.823 . 0 0 "[ . 1 . 2]" 2
537 1 42 GLY QA 1 43 PRO QD . . 3.000 2.006 1.909 2.205 . 0 0 "[ . 1 . 2]" 2
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