NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
508948 |
2ys2   |
11157 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ys2
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 13
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.057
_Distance_constraint_stats_list.Viol_max 0.002
_Distance_constraint_stats_list.Viol_rms 0.0002
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_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 16 HIS 0.002 0.002 16 0 "[ . 1 . 2]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 CYS 0.002 0.002 16 0 "[ . 1 . 2]"
1 38 CYS 0.000 0.000 13 0 "[ . 1 . 2]"
2 1 ZN 0.000 0.000 13 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 16 HIS ND1 2 1 ZN ZN . . 2.100 1.992 1.906 2.092 . 0 0 "[ . 1 . 2]" 1
2 1 27 CYS SG 2 1 ZN ZN . 2.190 2.390 2.236 2.191 2.332 . 0 0 "[ . 1 . 2]" 1
3 1 27 CYS CB 2 1 ZN ZN . 3.250 3.510 3.439 3.281 3.510 . 0 0 "[ . 1 . 2]" 1
4 1 28 CYS SG 2 1 ZN ZN . 2.190 2.390 2.313 2.192 2.387 . 0 0 "[ . 1 . 2]" 1
5 1 28 CYS CB 2 1 ZN ZN . 3.250 3.510 3.354 3.252 3.502 . 0 0 "[ . 1 . 2]" 1
6 1 38 CYS SG 2 1 ZN ZN . 2.190 2.390 2.316 2.203 2.390 0.000 13 0 "[ . 1 . 2]" 1
7 1 38 CYS CB 2 1 ZN ZN . 3.250 3.510 3.332 3.250 3.495 . 0 0 "[ . 1 . 2]" 1
8 1 16 HIS ND1 1 27 CYS SG . 3.320 3.720 3.495 3.322 3.698 . 0 0 "[ . 1 . 2]" 1
9 1 16 HIS ND1 1 28 CYS SG . 3.320 3.720 3.421 3.318 3.670 0.002 16 0 "[ . 1 . 2]" 1
10 1 16 HIS ND1 1 38 CYS SG . 3.320 3.720 3.509 3.325 3.650 . 0 0 "[ . 1 . 2]" 1
11 1 27 CYS SG 1 28 CYS SG . 3.560 3.960 3.755 3.624 3.915 . 0 0 "[ . 1 . 2]" 1
12 1 27 CYS SG 1 38 CYS SG . 3.560 3.960 3.790 3.579 3.953 . 0 0 "[ . 1 . 2]" 1
13 1 28 CYS SG 1 38 CYS SG . 3.560 3.960 3.691 3.573 3.830 . 0 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 432
_Distance_constraint_stats_list.Viol_count 57
_Distance_constraint_stats_list.Viol_total 9.356
_Distance_constraint_stats_list.Viol_max 0.069
_Distance_constraint_stats_list.Viol_rms 0.0012
_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 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LEU 0.205 0.041 20 0 "[ . 1 . 2]"
1 12 LEU 0.110 0.021 20 0 "[ . 1 . 2]"
1 13 VAL 0.064 0.021 15 0 "[ . 1 . 2]"
1 14 LYS 0.059 0.021 15 0 "[ . 1 . 2]"
1 15 TYR 0.003 0.003 16 0 "[ . 1 . 2]"
1 16 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 SER 0.000 0.000 3 0 "[ . 1 . 2]"
1 18 GLY 0.000 0.000 7 0 "[ . 1 . 2]"
1 19 PHE 0.005 0.003 8 0 "[ . 1 . 2]"
1 20 PHE 0.003 0.001 8 0 "[ . 1 . 2]"
1 21 VAL 0.003 0.003 16 0 "[ . 1 . 2]"
1 22 ASP 0.001 0.001 6 0 "[ . 1 . 2]"
1 23 GLY 0.001 0.001 6 0 "[ . 1 . 2]"
1 24 LYS 0.022 0.018 14 0 "[ . 1 . 2]"
1 25 PHE 0.020 0.018 14 0 "[ . 1 . 2]"
1 26 LEU 0.007 0.003 16 0 "[ . 1 . 2]"
1 27 CYS 0.000 0.000 7 0 "[ . 1 . 2]"
1 28 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLN 0.003 0.003 14 0 "[ . 1 . 2]"
1 30 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 CYS 0.004 0.004 9 0 "[ . 1 . 2]"
1 33 LYS 0.000 0.000 14 0 "[ . 1 . 2]"
1 34 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ALA 0.000 0.000 11 0 "[ . 1 . 2]"
1 36 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 THR 0.008 0.004 12 0 "[ . 1 . 2]"
1 40 LEU 0.115 0.069 19 0 "[ . 1 . 2]"
1 41 TRP 0.143 0.069 19 0 "[ . 1 . 2]"
1 42 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 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 18 GLY H 1 19 PHE H . . 4.670 4.335 4.163 4.409 . 0 0 "[ . 1 . 2]" 2
2 1 17 SER H 1 18 GLY H . . 3.310 3.214 3.017 3.309 . 0 0 "[ . 1 . 2]" 2
3 1 16 HIS HA 1 18 GLY H . . 4.040 3.944 3.793 4.032 . 0 0 "[ . 1 . 2]" 2
4 1 16 HIS HB3 1 18 GLY H . . 3.950 2.783 2.539 2.974 . 0 0 "[ . 1 . 2]" 2
5 1 16 HIS HB2 1 18 GLY H . . 3.950 3.762 3.608 3.906 . 0 0 "[ . 1 . 2]" 2
6 1 41 TRP HB3 1 42 GLU H . . 4.770 3.874 1.916 4.670 . 0 0 "[ . 1 . 2]" 2
7 1 41 TRP HB2 1 42 GLU H . . 4.770 3.604 2.224 4.650 . 0 0 "[ . 1 . 2]" 2
8 1 42 GLU H 1 42 GLU HB2 . . 4.070 3.070 2.466 3.943 . 0 0 "[ . 1 . 2]" 2
9 1 42 GLU H 1 42 GLU HB3 . . 4.070 3.412 2.601 3.876 . 0 0 "[ . 1 . 2]" 2
10 1 32 CYS HB2 1 35 ALA H . . 4.540 4.266 3.718 4.537 . 0 0 "[ . 1 . 2]" 2
11 1 34 ALA MB 1 35 ALA H . . 3.990 3.675 3.612 3.711 . 0 0 "[ . 1 . 2]" 2
12 1 43 ALA H 1 44 TYR H . . 4.560 3.611 2.224 4.551 . 0 0 "[ . 1 . 2]" 2
13 1 25 PHE QE 1 35 ALA H . . 3.920 2.895 2.238 3.588 . 0 0 "[ . 1 . 2]" 2
14 1 25 PHE HZ 1 35 ALA H . . 4.670 4.056 3.166 4.642 . 0 0 "[ . 1 . 2]" 2
15 1 42 GLU HA 1 43 ALA H . . 3.350 2.371 2.140 2.864 . 0 0 "[ . 1 . 2]" 2
16 1 33 LYS HA 1 35 ALA H . . 4.350 3.840 3.624 4.350 . 11 0 "[ . 1 . 2]" 2
17 1 32 CYS HB3 1 35 ALA H . . 4.540 3.407 2.713 4.356 . 0 0 "[ . 1 . 2]" 2
18 1 35 ALA H 1 35 ALA MB . . 2.960 2.145 2.026 2.344 . 0 0 "[ . 1 . 2]" 2
19 1 43 ALA H 1 43 ALA MB . . 3.490 2.371 2.056 2.796 . 0 0 "[ . 1 . 2]" 2
20 1 19 PHE H 1 20 PHE H . . 4.730 4.485 4.388 4.553 . 0 0 "[ . 1 . 2]" 2
21 1 20 PHE H 1 25 PHE QD . . 4.490 4.288 3.860 4.490 0.000 9 0 "[ . 1 . 2]" 2
22 1 20 PHE H 1 21 VAL H . . 4.600 4.095 3.880 4.295 . 0 0 "[ . 1 . 2]" 2
23 1 19 PHE QD 1 20 PHE H . . 4.150 3.681 3.015 4.095 . 0 0 "[ . 1 . 2]" 2
24 1 20 PHE H 1 20 PHE QD . . 4.550 4.261 4.169 4.362 . 0 0 "[ . 1 . 2]" 2
25 1 19 PHE HB3 1 20 PHE H . . 3.340 2.294 1.978 2.657 . 0 0 "[ . 1 . 2]" 2
26 1 19 PHE HB2 1 20 PHE H . . 3.630 3.438 2.995 3.631 0.001 8 0 "[ . 1 . 2]" 2
27 1 20 PHE H 1 20 PHE HB2 . . 3.380 2.913 2.570 3.305 . 0 0 "[ . 1 . 2]" 2
28 1 13 VAL HA 1 14 LYS H . . 2.950 2.258 2.149 2.742 . 0 0 "[ . 1 . 2]" 2
29 1 13 VAL HB 1 14 LYS H . . 4.260 3.813 2.767 4.269 0.009 13 0 "[ . 1 . 2]" 2
30 1 14 LYS H 1 14 LYS HB2 . . 4.090 2.587 2.224 3.647 . 0 0 "[ . 1 . 2]" 2
31 1 14 LYS H 1 14 LYS HB3 . . 4.090 3.541 2.439 3.835 . 0 0 "[ . 1 . 2]" 2
32 1 14 LYS H 1 14 LYS HG2 . . 4.720 3.552 1.906 4.296 . 0 0 "[ . 1 . 2]" 2
33 1 26 LEU H 1 28 CYS H . . 4.500 3.783 3.452 4.193 . 0 0 "[ . 1 . 2]" 2
34 1 25 PHE QD 1 26 LEU H . . 4.120 3.080 2.714 3.476 . 0 0 "[ . 1 . 2]" 2
35 1 20 PHE HA 1 26 LEU H . . 4.260 3.909 3.396 4.258 . 0 0 "[ . 1 . 2]" 2
36 1 25 PHE HB2 1 26 LEU H . . 4.110 3.681 3.471 3.989 . 0 0 "[ . 1 . 2]" 2
37 1 13 VAL H 1 13 VAL HB . . 3.760 3.175 2.420 3.761 0.001 7 0 "[ . 1 . 2]" 2
38 1 26 LEU H 1 26 LEU HB3 . . 3.900 3.695 3.547 3.818 . 0 0 "[ . 1 . 2]" 2
39 1 12 LEU HG 1 13 VAL H . . 4.960 4.456 2.923 4.964 0.004 10 0 "[ . 1 . 2]" 2
40 1 12 LEU HB3 1 13 VAL H . . 4.810 4.175 2.364 4.648 . 0 0 "[ . 1 . 2]" 2
41 1 26 LEU H 1 26 LEU MD1 . . 4.520 3.576 2.328 4.228 . 0 0 "[ . 1 . 2]" 2
42 1 13 VAL H 1 13 VAL MG1 . . 4.720 2.844 2.124 3.917 . 0 0 "[ . 1 . 2]" 2
43 1 12 LEU H 1 13 VAL H . . 4.380 3.461 2.344 4.377 . 0 0 "[ . 1 . 2]" 2
44 1 25 PHE H 1 26 LEU H . . 5.330 4.569 4.507 4.629 . 0 0 "[ . 1 . 2]" 2
45 1 26 LEU H 1 29 GLN H . . 5.490 3.985 3.575 4.585 . 0 0 "[ . 1 . 2]" 2
46 1 11 LEU H 1 12 LEU H . . 4.210 2.892 1.923 4.231 0.021 20 0 "[ . 1 . 2]" 2
47 1 25 PHE HA 1 26 LEU H . . 3.150 2.469 2.344 2.580 . 0 0 "[ . 1 . 2]" 2
48 1 11 LEU HA 1 12 LEU H . . 3.560 3.202 2.171 3.571 0.011 12 0 "[ . 1 . 2]" 2
49 1 25 PHE HB3 1 26 LEU H . . 3.460 2.312 2.060 2.660 . 0 0 "[ . 1 . 2]" 2
50 1 18 GLY HA3 1 26 LEU H . . 4.400 3.576 3.313 3.948 . 0 0 "[ . 1 . 2]" 2
51 1 26 LEU H 1 26 LEU HB2 . . 2.980 2.533 2.308 2.754 . 0 0 "[ . 1 . 2]" 2
52 1 11 LEU QB 1 12 LEU H . . 3.800 2.946 2.191 3.617 . 0 0 "[ . 1 . 2]" 2
53 1 12 LEU H 1 12 LEU HG . . 4.210 3.326 2.172 4.211 0.001 6 0 "[ . 1 . 2]" 2
54 1 11 LEU MD1 1 12 LEU H . . 5.210 4.034 2.264 4.703 . 0 0 "[ . 1 . 2]" 2
55 1 12 LEU H 1 12 LEU MD1 . . 5.500 3.803 2.212 4.478 . 0 0 "[ . 1 . 2]" 2
56 1 26 LEU H 1 26 LEU MD2 . . 4.520 3.433 2.196 4.391 . 0 0 "[ . 1 . 2]" 2
57 1 17 SER H 1 39 THR H . . 4.770 4.062 3.737 4.497 . 0 0 "[ . 1 . 2]" 2
58 1 37 GLY HA2 1 39 THR H . . 4.410 3.747 3.349 4.059 . 0 0 "[ . 1 . 2]" 2
59 1 38 CYS H 1 39 THR H . . 3.260 2.624 2.207 3.000 . 0 0 "[ . 1 . 2]" 2
60 1 39 THR H 1 39 THR HB . . 3.650 2.916 2.492 3.644 . 0 0 "[ . 1 . 2]" 2
61 1 37 GLY HA3 1 39 THR H . . 4.410 3.892 3.429 4.294 . 0 0 "[ . 1 . 2]" 2
62 1 39 THR H 1 39 THR MG . . 4.260 3.204 2.122 3.825 . 0 0 "[ . 1 . 2]" 2
63 1 10 HIS HA 1 11 LEU H . . 3.510 2.354 2.141 2.819 . 0 0 "[ . 1 . 2]" 2
64 1 11 LEU H 1 11 LEU QB . . 3.550 2.451 2.203 2.876 . 0 0 "[ . 1 . 2]" 2
65 1 11 LEU H 1 11 LEU HG . . 4.440 4.100 2.604 4.481 0.041 20 0 "[ . 1 . 2]" 2
66 1 15 TYR H 1 39 THR H . . 4.420 4.238 3.781 4.402 . 0 0 "[ . 1 . 2]" 2
67 1 14 LYS HB2 1 15 TYR H . . 4.560 3.644 1.901 4.461 . 0 0 "[ . 1 . 2]" 2
68 1 14 LYS HB3 1 15 TYR H . . 4.560 2.875 2.062 4.064 . 0 0 "[ . 1 . 2]" 2
69 1 15 TYR H 1 15 TYR QD . . 3.810 2.678 1.975 3.269 . 0 0 "[ . 1 . 2]" 2
70 1 31 SER H 1 32 CYS H . . 3.950 2.872 2.349 3.797 . 0 0 "[ . 1 . 2]" 2
71 1 32 CYS H 1 32 CYS HB2 . . 3.760 2.603 2.175 3.318 . 0 0 "[ . 1 . 2]" 2
72 1 32 CYS H 1 32 CYS HB3 . . 3.760 3.438 2.886 3.764 0.004 9 0 "[ . 1 . 2]" 2
73 1 30 GLN HB3 1 32 CYS H . . 4.180 3.074 2.668 3.948 . 0 0 "[ . 1 . 2]" 2
74 1 30 GLN HB2 1 32 CYS H . . 4.690 4.098 3.128 4.619 . 0 0 "[ . 1 . 2]" 2
75 1 32 CYS H 1 35 ALA MB . . 4.020 3.621 2.938 4.019 . 0 0 "[ . 1 . 2]" 2
76 1 44 TYR H 1 44 TYR QD . . 4.640 3.461 1.980 4.470 . 0 0 "[ . 1 . 2]" 2
77 1 15 TYR QD 1 16 HIS H . . 4.170 2.946 2.554 3.270 . 0 0 "[ . 1 . 2]" 2
78 1 16 HIS H 1 16 HIS HB3 . . 3.850 3.601 3.509 3.671 . 0 0 "[ . 1 . 2]" 2
79 1 15 TYR HB2 1 16 HIS H . . 3.960 2.327 2.077 2.560 . 0 0 "[ . 1 . 2]" 2
80 1 44 TYR H 1 44 TYR HB2 . . 4.190 2.931 2.335 3.992 . 0 0 "[ . 1 . 2]" 2
81 1 44 TYR H 1 44 TYR HB3 . . 4.190 2.960 2.182 3.753 . 0 0 "[ . 1 . 2]" 2
82 1 15 TYR HB3 1 16 HIS H . . 3.960 3.743 3.551 3.922 . 0 0 "[ . 1 . 2]" 2
83 1 16 HIS H 1 16 HIS HB2 . . 3.850 2.377 2.239 2.548 . 0 0 "[ . 1 . 2]" 2
84 1 43 ALA MB 1 44 TYR H . . 4.220 2.940 2.026 3.706 . 0 0 "[ . 1 . 2]" 2
85 1 16 HIS H 1 16 HIS HD2 . . 4.410 3.695 3.161 4.330 . 0 0 "[ . 1 . 2]" 2
86 1 36 PRO HA 1 37 GLY H . . 3.030 2.215 2.155 2.437 . 0 0 "[ . 1 . 2]" 2
87 1 36 PRO HB3 1 37 GLY H . . 4.370 3.846 3.416 4.104 . 0 0 "[ . 1 . 2]" 2
88 1 36 PRO HB2 1 37 GLY H . . 4.370 3.280 2.535 3.680 . 0 0 "[ . 1 . 2]" 2
89 1 25 PHE H 1 30 GLN H . . 3.900 3.314 2.692 3.623 . 0 0 "[ . 1 . 2]" 2
90 1 25 PHE H 1 25 PHE QD . . 3.580 2.993 2.452 3.523 . 0 0 "[ . 1 . 2]" 2
91 1 20 PHE QE 1 25 PHE H . . 4.300 3.585 2.995 4.068 . 0 0 "[ . 1 . 2]" 2
92 1 20 PHE QD 1 25 PHE H . . 4.120 3.508 3.051 3.979 . 0 0 "[ . 1 . 2]" 2
93 1 24 LYS HA 1 25 PHE H . . 2.960 2.363 2.215 2.565 . 0 0 "[ . 1 . 2]" 2
94 1 25 PHE H 1 25 PHE HB3 . . 3.740 3.554 3.494 3.648 . 0 0 "[ . 1 . 2]" 2
95 1 25 PHE H 1 25 PHE HB2 . . 3.150 2.291 2.198 2.426 . 0 0 "[ . 1 . 2]" 2
96 1 24 LYS HB3 1 25 PHE H . . 4.030 3.288 2.126 4.013 . 0 0 "[ . 1 . 2]" 2
97 1 24 LYS HB2 1 25 PHE H . . 4.030 3.331 2.314 4.048 0.018 14 0 "[ . 1 . 2]" 2
98 1 24 LYS H 1 25 PHE H . . 4.560 4.321 4.182 4.399 . 0 0 "[ . 1 . 2]" 2
99 1 24 LYS HG2 1 25 PHE H . . 5.500 4.075 2.338 5.213 . 0 0 "[ . 1 . 2]" 2
100 1 24 LYS HG3 1 25 PHE H . . 5.500 3.949 1.895 5.198 . 0 0 "[ . 1 . 2]" 2
101 1 37 GLY H 1 38 CYS H . . 4.610 4.421 4.207 4.586 . 0 0 "[ . 1 . 2]" 2
102 1 16 HIS HE1 1 38 CYS H . . 4.560 2.807 2.310 3.577 . 0 0 "[ . 1 . 2]" 2
103 1 16 HIS HD2 1 38 CYS H . . 4.990 4.844 4.564 4.987 . 0 0 "[ . 1 . 2]" 2
104 1 16 HIS HA 1 38 CYS H . . 4.100 3.468 3.032 3.869 . 0 0 "[ . 1 . 2]" 2
105 1 29 GLN H 1 30 GLN H . . 3.390 2.840 2.649 3.050 . 0 0 "[ . 1 . 2]" 2
106 1 16 HIS HE1 1 30 GLN H . . 5.500 5.320 5.058 5.494 . 0 0 "[ . 1 . 2]" 2
107 1 25 PHE QD 1 30 GLN H . . 4.240 3.098 2.481 3.655 . 0 0 "[ . 1 . 2]" 2
108 1 25 PHE HB2 1 30 GLN H . . 3.580 2.193 1.905 2.704 . 0 0 "[ . 1 . 2]" 2
109 1 30 GLN H 1 30 GLN HB3 . . 3.680 3.548 3.483 3.644 . 0 0 "[ . 1 . 2]" 2
110 1 30 GLN H 1 30 GLN HB2 . . 3.220 2.299 2.178 2.509 . 0 0 "[ . 1 . 2]" 2
111 1 30 GLN H 1 31 SER H . . 4.770 4.510 4.248 4.627 . 0 0 "[ . 1 . 2]" 2
112 1 16 HIS HA 1 17 SER H . . 3.190 2.145 2.139 2.166 . 0 0 "[ . 1 . 2]" 2
113 1 17 SER H 1 18 GLY HA2 . . 5.500 5.373 5.257 5.449 . 0 0 "[ . 1 . 2]" 2
114 1 17 SER H 1 39 THR HG1 . . 5.500 3.358 2.085 5.457 . 0 0 "[ . 1 . 2]" 2
115 1 17 SER H 1 27 CYS HB2 . . 4.340 3.288 2.947 3.728 . 0 0 "[ . 1 . 2]" 2
116 1 17 SER H 1 27 CYS HB3 . . 4.340 3.587 3.303 3.921 . 0 0 "[ . 1 . 2]" 2
117 1 16 HIS HB3 1 17 SER H . . 4.750 3.511 3.263 3.688 . 0 0 "[ . 1 . 2]" 2
118 1 16 HIS HB2 1 17 SER H . . 4.750 4.422 4.332 4.500 . 0 0 "[ . 1 . 2]" 2
119 1 17 SER H 1 39 THR MG . . 4.590 3.913 2.408 4.590 0.000 3 0 "[ . 1 . 2]" 2
120 1 19 PHE H 1 26 LEU H . . 4.480 3.431 2.553 3.984 . 0 0 "[ . 1 . 2]" 2
121 1 19 PHE H 1 19 PHE QD . . 4.080 2.968 2.233 3.667 . 0 0 "[ . 1 . 2]" 2
122 1 18 GLY HA2 1 19 PHE H . . 3.030 2.617 2.245 2.944 . 0 0 "[ . 1 . 2]" 2
123 1 18 GLY HA3 1 19 PHE H . . 3.200 2.528 2.248 2.948 . 0 0 "[ . 1 . 2]" 2
124 1 19 PHE H 1 19 PHE HB3 . . 3.780 3.721 3.607 3.783 0.003 8 0 "[ . 1 . 2]" 2
125 1 19 PHE H 1 19 PHE HB2 . . 3.160 2.620 2.415 2.749 . 0 0 "[ . 1 . 2]" 2
126 1 19 PHE H 1 26 LEU HB2 . . 3.670 2.495 1.929 3.009 . 0 0 "[ . 1 . 2]" 2
127 1 19 PHE H 1 26 LEU HB3 . . 4.800 4.073 3.437 4.661 . 0 0 "[ . 1 . 2]" 2
128 1 19 PHE H 1 26 LEU MD1 . . 5.190 3.585 2.671 5.167 . 0 0 "[ . 1 . 2]" 2
129 1 19 PHE H 1 26 LEU MD2 . . 5.190 3.977 2.908 4.939 . 0 0 "[ . 1 . 2]" 2
130 1 26 LEU H 1 27 CYS H . . 3.460 1.944 1.805 2.203 . 0 0 "[ . 1 . 2]" 2
131 1 27 CYS H 1 29 GLN H . . 4.000 3.397 3.049 3.802 . 0 0 "[ . 1 . 2]" 2
132 1 27 CYS H 1 28 CYS H . . 3.280 2.461 2.253 2.766 . 0 0 "[ . 1 . 2]" 2
133 1 25 PHE QD 1 27 CYS H . . 4.300 3.935 3.512 4.260 . 0 0 "[ . 1 . 2]" 2
134 1 25 PHE HA 1 27 CYS H . . 4.340 4.120 3.867 4.294 . 0 0 "[ . 1 . 2]" 2
135 1 18 GLY HA2 1 27 CYS H . . 4.980 4.516 4.112 4.971 . 0 0 "[ . 1 . 2]" 2
136 1 30 GLN HA 1 31 SER H . . 3.220 2.327 2.138 2.591 . 0 0 "[ . 1 . 2]" 2
137 1 25 PHE HB3 1 27 CYS H . . 3.220 2.564 2.171 2.981 . 0 0 "[ . 1 . 2]" 2
138 1 18 GLY HA3 1 27 CYS H . . 3.630 2.832 2.423 3.287 . 0 0 "[ . 1 . 2]" 2
139 1 27 CYS H 1 27 CYS HB2 . . 3.770 3.575 3.552 3.625 . 0 0 "[ . 1 . 2]" 2
140 1 27 CYS H 1 27 CYS HB3 . . 3.770 2.929 2.792 3.120 . 0 0 "[ . 1 . 2]" 2
141 1 25 PHE HB2 1 29 GLN H . . 4.070 2.970 2.143 3.949 . 0 0 "[ . 1 . 2]" 2
142 1 30 GLN HB3 1 31 SER H . . 3.900 2.847 2.029 3.893 . 0 0 "[ . 1 . 2]" 2
143 1 30 GLN HB2 1 31 SER H . . 4.660 3.979 3.290 4.583 . 0 0 "[ . 1 . 2]" 2
144 1 26 LEU HB2 1 27 CYS H . . 3.700 3.126 2.758 3.594 . 0 0 "[ . 1 . 2]" 2
145 1 26 LEU HB3 1 27 CYS H . . 4.230 3.955 3.568 4.220 . 0 0 "[ . 1 . 2]" 2
146 1 19 PHE H 1 27 CYS H . . 4.690 4.004 3.141 4.675 . 0 0 "[ . 1 . 2]" 2
147 1 28 CYS H 1 29 GLN H . . 2.920 2.083 1.799 2.456 . 0 0 "[ . 1 . 2]" 2
148 1 29 GLN H 1 29 GLN HA . . 2.820 2.289 2.273 2.315 . 0 0 "[ . 1 . 2]" 2
149 1 28 CYS HB3 1 29 GLN H . . 4.660 4.400 4.104 4.612 . 0 0 "[ . 1 . 2]" 2
150 1 28 CYS HB2 1 29 GLN H . . 4.660 4.021 3.486 4.413 . 0 0 "[ . 1 . 2]" 2
151 1 29 GLN H 1 29 GLN HG2 . . 4.320 3.272 2.558 4.319 . 0 0 "[ . 1 . 2]" 2
152 1 20 PHE QD 1 21 VAL H . . 4.160 4.007 3.419 4.158 . 0 0 "[ . 1 . 2]" 2
153 1 21 VAL H 1 25 PHE HA . . 3.840 3.282 3.062 3.578 . 0 0 "[ . 1 . 2]" 2
154 1 20 PHE HA 1 21 VAL H . . 2.850 2.180 2.147 2.251 . 0 0 "[ . 1 . 2]" 2
155 1 20 PHE HB2 1 21 VAL H . . 4.670 4.495 4.381 4.585 . 0 0 "[ . 1 . 2]" 2
156 1 21 VAL H 1 26 LEU H . . 4.770 4.620 4.397 4.769 . 0 0 "[ . 1 . 2]" 2
157 1 20 PHE HB3 1 21 VAL H . . 4.670 4.389 4.299 4.465 . 0 0 "[ . 1 . 2]" 2
158 1 21 VAL H 1 26 LEU HG . . 4.740 3.941 2.817 4.735 . 0 0 "[ . 1 . 2]" 2
159 1 21 VAL H 1 21 VAL HB . . 3.960 3.061 2.661 3.931 . 0 0 "[ . 1 . 2]" 2
160 1 21 VAL H 1 21 VAL MG1 . . 4.080 3.550 2.614 3.917 . 0 0 "[ . 1 . 2]" 2
161 1 24 LYS H 1 24 LYS HB2 . . 4.110 3.477 2.696 4.066 . 0 0 "[ . 1 . 2]" 2
162 1 21 VAL H 1 24 LYS H . . 3.520 3.419 3.173 3.516 . 0 0 "[ . 1 . 2]" 2
163 1 23 GLY H 1 24 LYS H . . 3.440 2.771 2.616 2.855 . 0 0 "[ . 1 . 2]" 2
164 1 21 VAL HA 1 24 LYS H . . 4.610 4.132 3.940 4.307 . 0 0 "[ . 1 . 2]" 2
165 1 22 ASP HA 1 24 LYS H . . 5.110 4.604 4.251 4.939 . 0 0 "[ . 1 . 2]" 2
166 1 24 LYS H 1 24 LYS HB3 . . 4.110 3.575 2.946 3.888 . 0 0 "[ . 1 . 2]" 2
167 1 21 VAL H 1 23 GLY H . . 5.060 4.887 4.533 5.056 . 0 0 "[ . 1 . 2]" 2
168 1 20 PHE QD 1 23 GLY H . . 4.710 4.250 3.899 4.629 . 0 0 "[ . 1 . 2]" 2
169 1 22 ASP HA 1 23 GLY H . . 3.190 2.786 2.707 2.949 . 0 0 "[ . 1 . 2]" 2
170 1 22 ASP H 1 23 GLY H . . 3.800 2.726 2.518 2.922 . 0 0 "[ . 1 . 2]" 2
171 1 20 PHE QE 1 23 GLY H . . 4.170 3.501 2.862 4.098 . 0 0 "[ . 1 . 2]" 2
172 1 22 ASP HB3 1 23 GLY H . . 4.590 4.281 4.068 4.492 . 0 0 "[ . 1 . 2]" 2
173 1 22 ASP HB2 1 23 GLY H . . 4.590 4.462 4.250 4.591 0.001 6 0 "[ . 1 . 2]" 2
174 1 30 GLN HE22 1 35 ALA MB . . 4.480 3.058 1.927 4.449 . 0 0 "[ . 1 . 2]" 2
175 1 30 GLN HE21 1 35 ALA MB . . 4.480 3.449 2.258 4.411 . 0 0 "[ . 1 . 2]" 2
176 1 25 PHE QD 1 28 CYS H . . 4.560 4.481 4.250 4.560 . 0 0 "[ . 1 . 2]" 2
177 1 28 CYS H 1 28 CYS HB2 . . 4.020 3.681 3.585 3.798 . 0 0 "[ . 1 . 2]" 2
178 1 25 PHE HB3 1 28 CYS H . . 3.560 2.671 2.392 2.842 . 0 0 "[ . 1 . 2]" 2
179 1 28 CYS H 1 28 CYS HB3 . . 4.020 3.283 3.155 3.369 . 0 0 "[ . 1 . 2]" 2
180 1 25 PHE HB2 1 28 CYS H . . 3.630 3.378 3.092 3.629 . 0 0 "[ . 1 . 2]" 2
181 1 40 LEU H 1 41 TRP H . . 4.690 4.066 1.804 4.629 . 0 0 "[ . 1 . 2]" 2
182 1 29 GLN H 1 29 GLN HE21 . . 4.890 4.319 3.520 4.885 . 0 0 "[ . 1 . 2]" 2
183 1 26 LEU HA 1 29 GLN HE22 . . 4.690 3.010 1.911 4.608 . 0 0 "[ . 1 . 2]" 2
184 1 26 LEU HA 1 29 GLN HE21 . . 4.700 2.705 2.051 4.359 . 0 0 "[ . 1 . 2]" 2
185 1 21 VAL HA 1 22 ASP H . . 3.010 2.271 2.175 2.523 . 0 0 "[ . 1 . 2]" 2
186 1 40 LEU HA 1 41 TRP H . . 3.310 2.448 2.145 3.379 0.069 19 0 "[ . 1 . 2]" 2
187 1 41 TRP H 1 41 TRP HB2 . . 3.890 3.005 2.182 3.683 . 0 0 "[ . 1 . 2]" 2
188 1 40 LEU HB2 1 41 TRP H . . 5.000 3.819 2.370 4.442 . 0 0 "[ . 1 . 2]" 2
189 1 40 LEU HG 1 41 TRP H . . 5.120 3.499 1.911 4.782 . 0 0 "[ . 1 . 2]" 2
190 1 40 LEU MD1 1 41 TRP H . . 4.900 3.500 1.872 4.929 0.029 19 0 "[ . 1 . 2]" 2
191 1 41 TRP H 1 41 TRP HB3 . . 3.890 3.177 2.250 3.925 0.035 20 0 "[ . 1 . 2]" 2
192 1 20 PHE H 1 20 PHE HB3 . . 3.380 2.649 2.463 2.769 . 0 0 "[ . 1 . 2]" 2
193 1 28 CYS H 1 29 GLN HA . . 4.460 4.183 4.047 4.349 . 0 0 "[ . 1 . 2]" 2
194 1 28 CYS HB2 1 38 CYS HB3 . . 3.910 3.082 2.890 3.315 . 0 0 "[ . 1 . 2]" 2
195 1 28 CYS HB2 1 38 CYS HB2 . . 3.910 3.709 3.290 3.903 . 0 0 "[ . 1 . 2]" 2
196 1 28 CYS HB3 1 38 CYS HB3 . . 3.910 2.194 2.008 2.657 . 0 0 "[ . 1 . 2]" 2
197 1 28 CYS HB3 1 38 CYS HB2 . . 3.910 2.405 2.050 2.681 . 0 0 "[ . 1 . 2]" 2
198 1 39 THR HA 1 39 THR MG . . 3.620 2.376 2.163 3.202 . 0 0 "[ . 1 . 2]" 2
199 1 39 THR HA 1 40 LEU H . . 3.500 2.427 2.141 3.504 0.004 12 0 "[ . 1 . 2]" 2
200 1 25 PHE QE 1 33 LYS HA . . 3.680 3.056 2.401 3.540 . 0 0 "[ . 1 . 2]" 2
201 1 33 LYS HA 1 33 LYS QG . . 3.980 2.397 2.182 3.340 . 0 0 "[ . 1 . 2]" 2
202 1 15 TYR QE 1 17 SER HA . . 3.730 3.111 2.154 3.710 . 0 0 "[ . 1 . 2]" 2
203 1 20 PHE HA 1 25 PHE HA . . 3.910 2.136 2.007 2.546 . 0 0 "[ . 1 . 2]" 2
204 1 24 LYS QD 1 29 GLN HA . . 3.990 3.667 3.056 3.984 . 0 0 "[ . 1 . 2]" 2
205 1 29 GLN HA 1 29 GLN HG3 . . 4.080 3.281 2.331 3.835 . 0 0 "[ . 1 . 2]" 2
206 1 26 LEU H 1 26 LEU HG . . 4.210 3.585 2.750 4.213 0.003 16 0 "[ . 1 . 2]" 2
207 1 15 TYR QE 1 39 THR HG1 . . 3.920 3.430 2.519 3.904 . 0 0 "[ . 1 . 2]" 2
208 1 26 LEU HA 1 26 LEU HG . . 4.030 3.157 2.381 3.746 . 0 0 "[ . 1 . 2]" 2
209 1 15 TYR QE 1 39 THR MG . . 3.880 2.882 2.067 3.743 . 0 0 "[ . 1 . 2]" 2
210 1 26 LEU HA 1 26 LEU MD2 . . 4.410 2.748 2.176 3.772 . 0 0 "[ . 1 . 2]" 2
211 1 26 LEU HB3 1 26 LEU MD1 . . 3.560 2.566 2.200 3.183 . 0 0 "[ . 1 . 2]" 2
212 1 40 LEU HA 1 40 LEU MD2 . . 4.070 3.260 1.970 4.060 . 0 0 "[ . 1 . 2]" 2
213 1 11 LEU HA 1 11 LEU MD2 . . 4.230 3.881 3.507 4.122 . 0 0 "[ . 1 . 2]" 2
214 1 26 LEU HB3 1 26 LEU MD2 . . 3.560 2.544 2.017 3.197 . 0 0 "[ . 1 . 2]" 2
215 1 21 VAL HA 1 21 VAL MG2 . . 3.500 2.609 2.276 3.201 . 0 0 "[ . 1 . 2]" 2
216 1 21 VAL MG2 1 26 LEU HG . . 4.960 3.423 2.648 4.188 . 0 0 "[ . 1 . 2]" 2
217 1 35 ALA HA 1 36 PRO HD3 . . 3.320 2.308 2.271 2.394 . 0 0 "[ . 1 . 2]" 2
218 1 35 ALA HA 1 36 PRO HD2 . . 3.320 2.410 2.312 2.594 . 0 0 "[ . 1 . 2]" 2
219 1 21 VAL HA 1 21 VAL MG1 . . 3.500 2.385 2.220 2.555 . 0 0 "[ . 1 . 2]" 2
220 1 16 HIS HE1 1 35 ALA MB . . 4.180 3.049 2.326 4.073 . 0 0 "[ . 1 . 2]" 2
221 1 35 ALA MB 1 36 PRO HD2 . . 3.820 2.087 1.915 2.342 . 0 0 "[ . 1 . 2]" 2
222 1 35 ALA MB 1 36 PRO HD3 . . 3.820 3.241 3.039 3.393 . 0 0 "[ . 1 . 2]" 2
223 1 32 CYS HB3 1 35 ALA MB . . 4.330 2.691 1.863 4.013 . 0 0 "[ . 1 . 2]" 2
224 1 30 GLN HB3 1 35 ALA MB . . 3.670 2.821 2.215 3.468 . 0 0 "[ . 1 . 2]" 2
225 1 30 GLN HB2 1 35 ALA MB . . 3.890 3.079 2.328 3.642 . 0 0 "[ . 1 . 2]" 2
226 1 10 HIS HB2 1 13 VAL MG2 . . 6.180 3.774 2.113 5.544 . 0 0 "[ . 1 . 2]" 2
227 1 10 HIS HB3 1 13 VAL MG1 . . 6.180 4.000 2.079 5.578 . 0 0 "[ . 1 . 2]" 2
228 1 11 LEU MD2 1 12 LEU H . . 5.210 3.617 2.194 4.270 . 0 0 "[ . 1 . 2]" 2
229 1 12 LEU H 1 12 LEU MD2 . . 5.500 3.686 1.884 4.596 . 0 0 "[ . 1 . 2]" 2
230 1 11 LEU HA 1 11 LEU MD1 . . 4.230 2.878 2.044 4.075 . 0 0 "[ . 1 . 2]" 2
231 1 11 LEU HG 1 12 LEU HA . . 3.920 3.720 3.222 3.930 0.010 20 0 "[ . 1 . 2]" 2
232 1 12 LEU HA 1 12 LEU HG . . 3.920 2.949 2.249 3.716 . 0 0 "[ . 1 . 2]" 2
233 1 12 LEU HB2 1 13 VAL H . . 4.810 4.167 2.092 4.648 . 0 0 "[ . 1 . 2]" 2
234 1 10 HIS HB3 1 13 VAL MG2 . . 6.180 3.992 2.094 5.939 . 0 0 "[ . 1 . 2]" 2
235 1 13 VAL H 1 13 VAL MG2 . . 4.720 3.013 1.899 4.026 . 0 0 "[ . 1 . 2]" 2
236 1 14 LYS HB2 1 14 LYS QE . . 5.040 3.397 2.067 4.377 . 0 0 "[ . 1 . 2]" 2
237 1 14 LYS HG2 1 40 LEU HA . . 4.960 3.484 2.021 4.940 . 0 0 "[ . 1 . 2]" 2
238 1 14 LYS HG3 1 40 LEU HA . . 4.960 4.023 2.766 4.960 . 0 0 "[ . 1 . 2]" 2
239 1 14 LYS H 1 14 LYS HG3 . . 4.720 3.031 1.949 4.119 . 0 0 "[ . 1 . 2]" 2
240 1 14 LYS H 1 14 LYS QD . . 4.830 3.491 1.908 4.748 . 0 0 "[ . 1 . 2]" 2
241 1 14 LYS QE 1 40 LEU MD2 . . 4.670 3.313 1.886 4.663 . 0 0 "[ . 1 . 2]" 2
242 1 14 LYS HB3 1 14 LYS QE . . 5.040 3.711 2.452 4.414 . 0 0 "[ . 1 . 2]" 2
243 1 14 LYS QE 1 40 LEU HG . . 4.640 3.883 1.985 4.642 0.002 16 0 "[ . 1 . 2]" 2
244 1 14 LYS QE 1 40 LEU HA . . 4.810 3.664 1.993 4.780 . 0 0 "[ . 1 . 2]" 2
245 1 16 HIS HB2 1 25 PHE QD . . 4.880 4.713 4.208 4.878 . 0 0 "[ . 1 . 2]" 2
246 1 16 HIS HB2 1 25 PHE QE . . 4.520 3.908 3.311 4.236 . 0 0 "[ . 1 . 2]" 2
247 1 16 HIS HB3 1 25 PHE QD . . 4.880 3.832 3.478 4.139 . 0 0 "[ . 1 . 2]" 2
248 1 16 HIS HB3 1 25 PHE QE . . 4.520 3.964 3.510 4.290 . 0 0 "[ . 1 . 2]" 2
249 1 15 TYR QE 1 17 SER HB2 . . 4.730 3.450 2.339 4.713 . 0 0 "[ . 1 . 2]" 2
250 1 15 TYR QE 1 17 SER HB3 . . 4.730 3.765 2.143 4.724 . 0 0 "[ . 1 . 2]" 2
251 1 18 GLY HA3 1 26 LEU HB2 . . 4.630 3.312 2.860 3.627 . 0 0 "[ . 1 . 2]" 2
252 1 19 PHE HB2 1 26 LEU HB2 . . 4.930 3.896 2.781 4.874 . 0 0 "[ . 1 . 2]" 2
253 1 19 PHE HB2 1 26 LEU HG . . 5.500 4.085 3.090 5.490 . 0 0 "[ . 1 . 2]" 2
254 1 20 PHE HA 1 25 PHE QD . . 4.580 3.271 2.963 3.557 . 0 0 "[ . 1 . 2]" 2
255 1 20 PHE HB2 1 25 PHE QE . . 4.680 2.852 2.295 3.195 . 0 0 "[ . 1 . 2]" 2
256 1 20 PHE HB3 1 25 PHE QE . . 4.680 4.350 3.562 4.681 0.001 5 0 "[ . 1 . 2]" 2
257 1 21 VAL MG1 1 26 LEU HG . . 4.960 4.684 3.745 4.963 0.003 16 0 "[ . 1 . 2]" 2
258 1 21 VAL H 1 21 VAL MG2 . . 4.080 2.686 2.191 2.990 . 0 0 "[ . 1 . 2]" 2
259 1 24 LYS HB3 1 24 LYS QE . . 4.850 3.414 2.168 4.217 . 0 0 "[ . 1 . 2]" 2
260 1 24 LYS H 1 24 LYS HG2 . . 5.000 3.817 2.816 5.001 0.001 14 0 "[ . 1 . 2]" 2
261 1 24 LYS H 1 24 LYS HG3 . . 5.000 3.787 2.985 4.827 . 0 0 "[ . 1 . 2]" 2
262 1 24 LYS HB2 1 24 LYS QE . . 4.850 3.379 2.338 4.465 . 0 0 "[ . 1 . 2]" 2
263 1 25 PHE HB2 1 27 CYS H . . 4.460 4.083 3.575 4.394 . 0 0 "[ . 1 . 2]" 2
264 1 25 PHE HB3 1 29 GLN H . . 3.810 3.072 2.426 3.798 . 0 0 "[ . 1 . 2]" 2
265 1 26 LEU HA 1 26 LEU MD1 . . 4.410 3.088 2.067 3.923 . 0 0 "[ . 1 . 2]" 2
266 1 18 GLY HA3 1 27 CYS HB2 . . 4.440 3.825 3.635 4.142 . 0 0 "[ . 1 . 2]" 2
267 1 18 GLY HA3 1 27 CYS HB3 . . 4.440 2.169 2.002 2.510 . 0 0 "[ . 1 . 2]" 2
268 1 28 CYS HB3 1 38 CYS HA . . 5.210 4.328 4.095 4.560 . 0 0 "[ . 1 . 2]" 2
269 1 28 CYS HB2 1 38 CYS HA . . 5.210 5.076 4.812 5.203 . 0 0 "[ . 1 . 2]" 2
270 1 29 GLN HA 1 29 GLN HG2 . . 4.080 3.109 2.410 3.646 . 0 0 "[ . 1 . 2]" 2
271 1 29 GLN H 1 29 GLN HG3 . . 4.320 3.797 2.597 4.257 . 0 0 "[ . 1 . 2]" 2
272 1 25 PHE QD 1 30 GLN HB3 . . 4.600 3.626 2.680 4.544 . 0 0 "[ . 1 . 2]" 2
273 1 25 PHE QD 1 30 GLN HB2 . . 4.290 2.505 2.050 3.102 . 0 0 "[ . 1 . 2]" 2
274 1 30 GLN HG2 1 35 ALA MB . . 4.490 4.041 3.357 4.475 . 0 0 "[ . 1 . 2]" 2
275 1 30 GLN HG3 1 35 ALA MB . . 4.490 3.817 2.160 4.474 . 0 0 "[ . 1 . 2]" 2
276 1 30 GLN HA 1 30 GLN HG3 . . 4.240 3.101 2.647 3.812 . 0 0 "[ . 1 . 2]" 2
277 1 30 GLN HA 1 30 GLN HG2 . . 4.240 2.468 2.162 2.868 . 0 0 "[ . 1 . 2]" 2
278 1 25 PHE HZ 1 33 LYS HA . . 4.190 3.884 3.010 4.177 . 0 0 "[ . 1 . 2]" 2
279 1 20 PHE QD 1 33 LYS QG . . 4.960 4.191 3.014 4.960 0.000 14 0 "[ . 1 . 2]" 2
280 1 20 PHE QE 1 33 LYS QG . . 4.870 3.539 2.464 4.750 . 0 0 "[ . 1 . 2]" 2
281 1 35 ALA HA 1 36 PRO HG2 . . 4.780 4.521 4.441 4.673 . 0 0 "[ . 1 . 2]" 2
282 1 35 ALA HA 1 36 PRO HG3 . . 4.780 4.480 4.421 4.600 . 0 0 "[ . 1 . 2]" 2
283 1 39 THR MG 1 40 LEU H . . 4.050 3.479 2.274 4.049 . 0 0 "[ . 1 . 2]" 2
284 1 40 LEU HB3 1 41 TRP H . . 5.000 3.682 2.039 4.389 . 0 0 "[ . 1 . 2]" 2
285 1 40 LEU H 1 40 LEU HG . . 4.790 3.920 2.064 4.788 . 0 0 "[ . 1 . 2]" 2
286 1 40 LEU HA 1 40 LEU MD1 . . 4.070 3.327 2.112 4.057 . 0 0 "[ . 1 . 2]" 2
287 1 14 LYS QE 1 40 LEU MD1 . . 4.670 2.941 1.898 4.593 . 0 0 "[ . 1 . 2]" 2
288 1 40 LEU MD2 1 41 TRP H . . 4.900 3.340 2.028 4.857 . 0 0 "[ . 1 . 2]" 2
289 1 20 PHE QD 1 33 LYS QE . . 5.010 4.339 2.715 4.996 . 0 0 "[ . 1 . 2]" 2
290 1 15 TYR QD 1 39 THR MG . . 4.490 3.623 2.080 4.479 . 0 0 "[ . 1 . 2]" 2
291 1 15 TYR QD 1 39 THR HB . . 4.680 3.969 2.930 4.683 0.003 16 0 "[ . 1 . 2]" 2
292 1 15 TYR QD 1 17 SER HA . . 4.660 3.623 3.218 4.344 . 0 0 "[ . 1 . 2]" 2
293 1 14 LYS HA 1 15 TYR QD . . 4.770 3.721 3.037 4.689 . 0 0 "[ . 1 . 2]" 2
294 1 15 TYR QE 1 39 THR HB . . 4.490 3.727 2.080 4.405 . 0 0 "[ . 1 . 2]" 2
295 1 20 PHE HA 1 20 PHE QD . . 4.110 2.772 2.040 3.088 . 0 0 "[ . 1 . 2]" 2
296 1 20 PHE QD 1 25 PHE QE . . 4.510 3.331 2.816 3.876 . 0 0 "[ . 1 . 2]" 2
297 1 20 PHE QE 1 24 LYS HA . . 4.510 2.444 2.053 2.955 . 0 0 "[ . 1 . 2]" 2
298 1 25 PHE HA 1 25 PHE QD . . 4.360 2.543 2.132 2.867 . 0 0 "[ . 1 . 2]" 2
299 1 41 TRP H 1 41 TRP HD1 . . 4.950 3.705 2.175 4.951 0.001 14 0 "[ . 1 . 2]" 2
300 1 41 TRP HA 1 41 TRP HE3 . . 4.860 3.838 2.061 4.860 0.000 6 0 "[ . 1 . 2]" 2
301 1 16 HIS HD2 1 25 PHE HZ . . 4.300 3.839 3.413 4.171 . 0 0 "[ . 1 . 2]" 2
302 1 16 HIS HD2 1 25 PHE QE . . 4.380 3.921 2.969 4.363 . 0 0 "[ . 1 . 2]" 2
303 1 32 CYS HB2 1 35 ALA MB . . 4.330 2.632 1.994 3.233 . 0 0 "[ . 1 . 2]" 2
304 1 25 PHE QD 1 35 ALA MB . . 4.430 3.486 2.973 4.069 . 0 0 "[ . 1 . 2]" 2
305 1 25 PHE QE 1 35 ALA MB . . 4.080 2.678 2.179 3.175 . 0 0 "[ . 1 . 2]" 2
306 1 16 HIS HE1 1 30 GLN HB2 . . 4.690 4.124 3.490 4.689 . 0 0 "[ . 1 . 2]" 2
307 1 16 HIS HE1 1 25 PHE QD . . 4.770 4.392 3.536 4.705 . 0 0 "[ . 1 . 2]" 2
308 1 16 HIS HE2 1 35 ALA MB . . 4.800 2.817 2.225 3.687 . 0 0 "[ . 1 . 2]" 2
309 1 44 TYR HA 1 44 TYR QD . . 4.220 2.898 2.063 3.732 . 0 0 "[ . 1 . 2]" 2
310 1 15 TYR QD 1 39 THR HG1 . . 4.670 3.700 2.886 4.648 . 0 0 "[ . 1 . 2]" 2
311 1 10 HIS QB 1 13 VAL HB . . 4.540 3.521 2.015 4.539 . 0 0 "[ . 1 . 2]" 2
312 1 10 HIS QB 1 13 VAL QG . . 3.800 2.599 1.891 3.600 . 0 0 "[ . 1 . 2]" 2
313 1 10 HIS HB2 1 13 VAL MG1 . . 6.180 3.793 1.920 5.786 . 0 0 "[ . 1 . 2]" 2
314 1 11 LEU H 1 11 LEU QD . . 4.490 3.433 1.839 4.116 . 0 0 "[ . 1 . 2]" 2
315 1 11 LEU HA 1 11 LEU QD . . 3.500 2.701 2.038 3.392 . 0 0 "[ . 1 . 2]" 2
316 1 11 LEU QD 1 12 LEU H . . 4.320 3.243 2.179 3.862 . 0 0 "[ . 1 . 2]" 2
317 1 12 LEU H 1 12 LEU QB . . 3.650 2.654 2.136 3.309 . 0 0 "[ . 1 . 2]" 2
318 1 12 LEU H 1 12 LEU QD . . 4.630 3.100 1.879 3.947 . 0 0 "[ . 1 . 2]" 2
319 1 12 LEU HA 1 12 LEU QD . . 3.630 2.629 2.009 3.397 . 0 0 "[ . 1 . 2]" 2
320 1 12 LEU QB 1 13 VAL H . . 4.120 3.656 2.062 4.040 . 0 0 "[ . 1 . 2]" 2
321 1 12 LEU QD 1 13 VAL H . . 4.890 3.964 2.956 4.537 . 0 0 "[ . 1 . 2]" 2
322 1 13 VAL H 1 13 VAL QG . . 3.590 2.251 1.825 2.834 . 0 0 "[ . 1 . 2]" 2
323 1 13 VAL QG 1 14 LYS H . . 3.650 2.685 1.890 3.671 0.021 15 0 "[ . 1 . 2]" 2
324 1 14 LYS H 1 14 LYS QB . . 3.290 2.453 2.201 2.884 . 0 0 "[ . 1 . 2]" 2
325 1 14 LYS H 1 14 LYS QG . . 4.040 2.696 1.879 3.512 . 0 0 "[ . 1 . 2]" 2
326 1 14 LYS QB 1 14 LYS QE . . 4.270 3.060 2.045 3.751 . 0 0 "[ . 1 . 2]" 2
327 1 14 LYS QB 1 15 TYR H . . 3.970 2.630 1.883 3.733 . 0 0 "[ . 1 . 2]" 2
328 1 14 LYS QB 1 37 GLY H . . 4.490 3.370 2.380 4.371 . 0 0 "[ . 1 . 2]" 2
329 1 14 LYS QB 1 37 GLY QA . . 4.610 2.269 1.900 3.031 . 0 0 "[ . 1 . 2]" 2
330 1 14 LYS QB 1 39 THR H . . 4.650 4.242 3.566 4.633 . 0 0 "[ . 1 . 2]" 2
331 1 14 LYS QG 1 15 TYR H . . 5.090 3.863 3.290 4.475 . 0 0 "[ . 1 . 2]" 2
332 1 14 LYS QG 1 40 LEU HA . . 4.140 3.163 2.011 4.110 . 0 0 "[ . 1 . 2]" 2
333 1 14 LYS QG 1 40 LEU QD . . 3.940 3.325 2.007 3.935 . 0 0 "[ . 1 . 2]" 2
334 1 14 LYS QG 1 41 TRP H . . 5.340 4.577 3.223 5.332 . 0 0 "[ . 1 . 2]" 2
335 1 14 LYS QD 1 40 LEU QD . . 4.390 2.925 1.801 4.390 . 11 0 "[ . 1 . 2]" 2
336 1 14 LYS QE 1 40 LEU QD . . 3.610 2.425 1.849 3.465 . 0 0 "[ . 1 . 2]" 2
337 1 15 TYR QB 1 16 HIS H . . 3.340 2.305 2.063 2.529 . 0 0 "[ . 1 . 2]" 2
338 1 16 HIS H 1 16 HIS QB . . 3.260 2.345 2.215 2.503 . 0 0 "[ . 1 . 2]" 2
339 1 16 HIS QB 1 17 SER H . . 4.030 3.382 3.173 3.526 . 0 0 "[ . 1 . 2]" 2
340 1 16 HIS QB 1 18 GLY H . . 3.410 2.711 2.498 2.855 . 0 0 "[ . 1 . 2]" 2
341 1 16 HIS QB 1 25 PHE QD . . 4.150 3.671 3.340 3.923 . 0 0 "[ . 1 . 2]" 2
342 1 16 HIS QB 1 25 PHE QE . . 3.930 3.501 3.084 3.798 . 0 0 "[ . 1 . 2]" 2
343 1 16 HIS HE1 1 30 GLN QG . . 4.730 3.978 2.499 4.659 . 0 0 "[ . 1 . 2]" 2
344 1 16 HIS HE1 1 30 GLN QE . . 3.990 3.115 1.925 3.975 . 0 0 "[ . 1 . 2]" 2
345 1 16 HIS HE1 1 37 GLY QA . . 4.480 3.555 2.926 4.127 . 0 0 "[ . 1 . 2]" 2
346 1 16 HIS HE1 1 38 CYS QB . . 4.510 3.005 2.571 3.385 . 0 0 "[ . 1 . 2]" 2
347 1 17 SER H 1 17 SER QB . . 3.600 2.436 2.249 2.741 . 0 0 "[ . 1 . 2]" 2
348 1 17 SER QB 1 18 GLY H . . 4.340 3.976 3.877 4.061 . 0 0 "[ . 1 . 2]" 2
349 1 17 SER QB 1 39 THR MG . . 3.990 3.133 2.106 3.943 . 0 0 "[ . 1 . 2]" 2
350 1 18 GLY H 1 27 CYS QB . . 3.280 3.200 2.988 3.280 0.000 7 0 "[ . 1 . 2]" 2
351 1 19 PHE H 1 26 LEU QD . . 3.700 3.029 2.551 3.692 . 0 0 "[ . 1 . 2]" 2
352 1 19 PHE HB2 1 21 VAL QG . . 3.580 2.990 2.691 3.344 . 0 0 "[ . 1 . 2]" 2
353 1 19 PHE HB2 1 26 LEU QD . . 4.170 2.636 1.850 3.414 . 0 0 "[ . 1 . 2]" 2
354 1 19 PHE HB3 1 21 VAL QG . . 3.630 3.123 2.773 3.509 . 0 0 "[ . 1 . 2]" 2
355 1 19 PHE HB3 1 26 LEU QD . . 4.770 3.700 3.005 4.372 . 0 0 "[ . 1 . 2]" 2
356 1 19 PHE QD 1 21 VAL QG . . 4.660 4.157 3.871 4.316 . 0 0 "[ . 1 . 2]" 2
357 1 19 PHE QD 1 26 LEU QD . . 4.850 3.463 2.323 4.708 . 0 0 "[ . 1 . 2]" 2
358 1 20 PHE H 1 20 PHE QB . . 2.960 2.449 2.332 2.628 . 0 0 "[ . 1 . 2]" 2
359 1 20 PHE H 1 21 VAL QG . . 4.330 3.481 3.005 3.869 . 0 0 "[ . 1 . 2]" 2
360 1 20 PHE QB 1 25 PHE QD . . 4.850 3.162 2.238 3.680 . 0 0 "[ . 1 . 2]" 2
361 1 20 PHE QB 1 25 PHE QE . . 3.990 2.815 2.275 3.143 . 0 0 "[ . 1 . 2]" 2
362 1 20 PHE QB 1 26 LEU QD . . 5.280 4.636 3.884 5.261 . 0 0 "[ . 1 . 2]" 2
363 1 20 PHE QE 1 23 GLY QA . . 4.080 2.301 2.021 2.727 . 0 0 "[ . 1 . 2]" 2
364 1 21 VAL H 1 26 LEU QD . . 4.290 2.514 2.107 3.126 . 0 0 "[ . 1 . 2]" 2
365 1 21 VAL HB 1 26 LEU QD . . 4.250 2.624 1.909 4.112 . 0 0 "[ . 1 . 2]" 2
366 1 21 VAL QG 1 22 ASP H . . 3.790 2.373 1.886 3.368 . 0 0 "[ . 1 . 2]" 2
367 1 21 VAL QG 1 22 ASP QB . . 3.580 2.640 2.228 3.093 . 0 0 "[ . 1 . 2]" 2
368 1 21 VAL QG 1 24 LYS H . . 5.240 4.413 3.754 4.649 . 0 0 "[ . 1 . 2]" 2
369 1 21 VAL QG 1 26 LEU HG . . 3.980 3.327 2.606 3.976 . 0 0 "[ . 1 . 2]" 2
370 1 22 ASP QB 1 23 GLY H . . 3.990 3.880 3.779 3.928 . 0 0 "[ . 1 . 2]" 2
371 1 22 ASP QB 1 24 LYS H . . 4.510 3.906 3.289 4.290 . 0 0 "[ . 1 . 2]" 2
372 1 24 LYS H 1 24 LYS QG . . 4.330 3.355 2.687 4.269 . 0 0 "[ . 1 . 2]" 2
373 1 24 LYS H 1 26 LEU QD . . 5.440 4.635 4.289 5.050 . 0 0 "[ . 1 . 2]" 2
374 1 24 LYS QB 1 24 LYS QE . . 4.120 2.950 2.138 3.723 . 0 0 "[ . 1 . 2]" 2
375 1 24 LYS QB 1 25 PHE H . . 3.440 2.657 2.112 3.431 . 0 0 "[ . 1 . 2]" 2
376 1 24 LYS QB 1 29 GLN HA . . 4.310 3.558 2.866 4.313 0.003 14 0 "[ . 1 . 2]" 2
377 1 24 LYS QG 1 25 PHE H . . 4.790 3.379 1.889 4.388 . 0 0 "[ . 1 . 2]" 2
378 1 24 LYS QD 1 29 GLN QB . . 4.110 3.451 2.368 3.940 . 0 0 "[ . 1 . 2]" 2
379 1 25 PHE HB2 1 26 LEU QD . . 5.050 4.862 4.575 5.050 0.000 8 0 "[ . 1 . 2]" 2
380 1 26 LEU H 1 26 LEU QD . . 3.640 2.777 2.186 3.356 . 0 0 "[ . 1 . 2]" 2
381 1 26 LEU HA 1 26 LEU QD . . 3.020 2.342 1.918 3.019 . 0 0 "[ . 1 . 2]" 2
382 1 26 LEU QD 1 27 CYS H . . 4.510 3.978 3.657 4.227 . 0 0 "[ . 1 . 2]" 2
383 1 26 LEU QD 1 29 GLN HE21 . . 4.600 3.627 2.201 4.519 . 0 0 "[ . 1 . 2]" 2
384 1 26 LEU QD 1 29 GLN HE22 . . 5.230 3.499 2.341 5.067 . 0 0 "[ . 1 . 2]" 2
385 1 27 CYS H 1 27 CYS QB . . 3.140 2.801 2.697 2.948 . 0 0 "[ . 1 . 2]" 2
386 1 27 CYS QB 1 28 CYS H . . 3.790 3.209 3.031 3.416 . 0 0 "[ . 1 . 2]" 2
387 1 28 CYS H 1 28 CYS QB . . 3.520 3.066 2.961 3.123 . 0 0 "[ . 1 . 2]" 2
388 1 28 CYS QB 1 29 GLN H . . 4.080 3.720 3.306 4.003 . 0 0 "[ . 1 . 2]" 2
389 1 28 CYS QB 1 30 GLN H . . 4.350 3.608 3.376 3.947 . 0 0 "[ . 1 . 2]" 2
390 1 28 CYS QB 1 30 GLN QE . . 4.090 3.123 2.496 3.785 . 0 0 "[ . 1 . 2]" 2
391 1 28 CYS QB 1 38 CYS H . . 4.880 4.367 4.076 4.841 . 0 0 "[ . 1 . 2]" 2
392 1 28 CYS QB 1 38 CYS HA . . 4.470 4.098 3.917 4.269 . 0 0 "[ . 1 . 2]" 2
393 1 28 CYS QB 1 38 CYS QB . . 3.050 1.980 1.872 2.167 . 0 0 "[ . 1 . 2]" 2
394 1 29 GLN H 1 29 GLN QG . . 3.530 2.870 2.534 3.516 . 0 0 "[ . 1 . 2]" 2
395 1 29 GLN HA 1 29 GLN QG . . 3.510 2.641 2.303 3.210 . 0 0 "[ . 1 . 2]" 2
396 1 30 GLN H 1 30 GLN QG . . 3.270 2.767 2.233 3.089 . 0 0 "[ . 1 . 2]" 2
397 1 30 GLN H 1 30 GLN QE . . 5.340 4.742 3.455 5.315 . 0 0 "[ . 1 . 2]" 2
398 1 30 GLN HA 1 30 GLN QG . . 3.600 2.349 2.124 2.783 . 0 0 "[ . 1 . 2]" 2
399 1 30 GLN HB2 1 30 GLN QE . . 4.370 3.532 2.242 4.343 . 0 0 "[ . 1 . 2]" 2
400 1 30 GLN HB3 1 30 GLN QE . . 4.260 3.631 3.096 4.096 . 0 0 "[ . 1 . 2]" 2
401 1 30 GLN QE 1 30 GLN QG . . 3.090 2.177 2.067 2.395 . 0 0 "[ . 1 . 2]" 2
402 1 30 GLN QE 1 35 ALA MB . . 3.810 2.799 1.893 3.626 . 0 0 "[ . 1 . 2]" 2
403 1 31 SER H 1 31 SER QB . . 3.650 2.448 2.180 2.952 . 0 0 "[ . 1 . 2]" 2
404 1 32 CYS H 1 32 CYS QB . . 3.280 2.500 2.124 2.960 . 0 0 "[ . 1 . 2]" 2
405 1 32 CYS QB 1 35 ALA H . . 3.750 3.203 2.690 3.739 . 0 0 "[ . 1 . 2]" 2
406 1 32 CYS QB 1 35 ALA HA . . 4.780 3.155 2.348 3.630 . 0 0 "[ . 1 . 2]" 2
407 1 32 CYS QB 1 35 ALA MB . . 3.580 2.192 1.842 3.089 . 0 0 "[ . 1 . 2]" 2
408 1 35 ALA H 1 36 PRO QD . . 4.940 4.352 4.313 4.378 . 0 0 "[ . 1 . 2]" 2
409 1 35 ALA HA 1 36 PRO QG . . 4.140 4.010 3.948 4.130 . 0 0 "[ . 1 . 2]" 2
410 1 35 ALA HA 1 36 PRO QD . . 2.880 2.097 2.041 2.210 . 0 0 "[ . 1 . 2]" 2
411 1 35 ALA MB 1 36 PRO QG . . 4.330 3.552 3.321 3.733 . 0 0 "[ . 1 . 2]" 2
412 1 35 ALA MB 1 36 PRO QD . . 3.280 2.062 1.896 2.302 . 0 0 "[ . 1 . 2]" 2
413 1 36 PRO QB 1 37 GLY H . . 3.690 3.102 2.470 3.432 . 0 0 "[ . 1 . 2]" 2
414 1 37 GLY QA 1 38 CYS H . . 3.110 2.136 2.109 2.219 . 0 0 "[ . 1 . 2]" 2
415 1 37 GLY QA 1 39 THR H . . 3.680 3.396 3.029 3.674 . 0 0 "[ . 1 . 2]" 2
416 1 38 CYS QB 1 39 THR H . . 4.170 3.415 3.255 3.676 . 0 0 "[ . 1 . 2]" 2
417 1 40 LEU H 1 40 LEU QB . . 3.110 2.529 2.121 3.112 0.002 20 0 "[ . 1 . 2]" 2
418 1 40 LEU H 1 40 LEU QD . . 4.480 3.305 1.879 4.078 . 0 0 "[ . 1 . 2]" 2
419 1 40 LEU HA 1 40 LEU QD . . 3.540 2.712 1.964 3.388 . 0 0 "[ . 1 . 2]" 2
420 1 40 LEU QB 1 41 TRP H . . 4.390 3.201 2.027 3.796 . 0 0 "[ . 1 . 2]" 2
421 1 40 LEU QD 1 41 TRP H . . 4.020 2.483 1.846 3.891 . 0 0 "[ . 1 . 2]" 2
422 1 40 LEU QD 1 41 TRP HD1 . . 4.770 4.045 1.906 4.768 . 0 0 "[ . 1 . 2]" 2
423 1 40 LEU QD 1 41 TRP HE3 . . 5.370 4.844 3.382 5.377 0.007 20 0 "[ . 1 . 2]" 2
424 1 40 LEU QD 1 42 GLU QG . . 4.840 3.397 1.923 4.840 . 0 0 "[ . 1 . 2]" 2
425 1 41 TRP H 1 42 GLU QG . . 4.920 4.502 3.566 4.906 . 0 0 "[ . 1 . 2]" 2
426 1 41 TRP QB 1 41 TRP HE1 . . 4.660 4.458 4.371 4.563 . 0 0 "[ . 1 . 2]" 2
427 1 41 TRP QB 1 42 GLU H . . 4.120 3.191 1.903 4.013 . 0 0 "[ . 1 . 2]" 2
428 1 42 GLU H 1 42 GLU QB . . 3.490 2.682 2.427 3.236 . 0 0 "[ . 1 . 2]" 2
429 1 42 GLU H 1 42 GLU QG . . 4.230 2.559 1.896 3.630 . 0 0 "[ . 1 . 2]" 2
430 1 42 GLU QB 1 43 ALA H . . 4.280 3.102 2.145 4.042 . 0 0 "[ . 1 . 2]" 2
431 1 44 TYR H 1 44 TYR QB . . 3.580 2.484 2.136 3.377 . 0 0 "[ . 1 . 2]" 2
432 1 46 GLY QA 1 47 PRO QD . . 2.840 1.998 1.908 2.109 . 0 0 "[ . 1 . 2]" 2
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