NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
507452 |
2eml   |
10303 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2eml
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 77
_Distance_constraint_stats_list.Viol_total 2.566
_Distance_constraint_stats_list.Viol_max 0.007
_Distance_constraint_stats_list.Viol_rms 0.0011
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0017
_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 0.050 0.005 9 0 "[ . 1 . 2]"
1 18 CYS 0.078 0.007 14 0 "[ . 1 . 2]"
1 31 HIS 0.042 0.005 9 0 "[ . 1 . 2]"
1 35 HIS 0.014 0.003 17 0 "[ . 1 . 2]"
2 1 ZN 0.072 0.007 14 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 2.383 2.331 2.395 0.005 9 0 "[ . 1 . 2]" 1
2 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.251 2.183 2.391 0.007 14 0 "[ . 1 . 2]" 1
3 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.095 2.046 2.103 0.003 19 0 "[ . 1 . 2]" 1
4 1 35 HIS NE2 2 1 ZN ZN . . 2.100 1.988 1.898 2.101 0.002 14 0 "[ . 1 . 2]" 1
5 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.289 3.248 3.435 0.002 13 0 "[ . 1 . 2]" 1
6 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.504 3.445 3.516 0.006 14 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.865 3.558 3.965 0.005 17 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.525 3.318 3.720 0.002 17 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.617 3.326 3.723 0.003 14 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.321 3.315 3.338 0.005 9 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.638 3.333 3.723 0.003 17 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.282 2.998 3.459 0.002 14 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 474
_Distance_constraint_stats_list.Viol_count 205
_Distance_constraint_stats_list.Viol_total 61.514
_Distance_constraint_stats_list.Viol_max 0.109
_Distance_constraint_stats_list.Viol_rms 0.0035
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0150
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 10 GLU 0.047 0.047 7 0 "[ . 1 . 2]"
1 11 LYS 0.065 0.047 7 0 "[ . 1 . 2]"
1 12 PRO 0.151 0.044 19 0 "[ . 1 . 2]"
1 13 TYR 0.189 0.044 19 0 "[ . 1 . 2]"
1 14 GLU 0.170 0.065 19 0 "[ . 1 . 2]"
1 15 CYS 0.345 0.045 17 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 VAL 0.673 0.055 8 0 "[ . 1 . 2]"
1 18 CYS 0.033 0.010 14 0 "[ . 1 . 2]"
1 19 GLY 0.548 0.065 19 0 "[ . 1 . 2]"
1 20 LYS 0.134 0.030 7 0 "[ . 1 . 2]"
1 21 ALA 0.095 0.023 11 0 "[ . 1 . 2]"
1 22 PHE 0.139 0.020 6 0 "[ . 1 . 2]"
1 23 SER 0.777 0.057 5 0 "[ . 1 . 2]"
1 24 HIS 1.095 0.109 8 0 "[ . 1 . 2]"
1 25 ARG 0.007 0.007 15 0 "[ . 1 . 2]"
1 26 GLN 0.018 0.010 8 0 "[ . 1 . 2]"
1 27 SER 0.420 0.109 8 0 "[ . 1 . 2]"
1 28 LEU 0.168 0.020 6 0 "[ . 1 . 2]"
1 29 SER 0.071 0.030 1 0 "[ . 1 . 2]"
1 30 VAL 0.166 0.054 6 0 "[ . 1 . 2]"
1 31 HIS 0.108 0.017 6 0 "[ . 1 . 2]"
1 32 GLN 0.021 0.010 6 0 "[ . 1 . 2]"
1 33 ARG 0.278 0.056 6 0 "[ . 1 . 2]"
1 34 ILE 0.037 0.017 6 0 "[ . 1 . 2]"
1 35 HIS 0.091 0.027 9 0 "[ . 1 . 2]"
1 39 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 20 LYS HG2 1 21 ALA H . . 4.380 2.140 1.897 3.447 . 0 0 "[ . 1 . 2]" 2
2 1 20 LYS HB3 1 21 ALA H . . 4.050 3.073 2.862 3.301 . 0 0 "[ . 1 . 2]" 2
3 1 20 LYS HG3 1 21 ALA H . . 4.380 2.449 1.892 2.881 . 0 0 "[ . 1 . 2]" 2
4 1 21 ALA H 1 21 ALA MB . . 3.040 2.532 2.422 2.640 . 0 0 "[ . 1 . 2]" 2
5 1 13 TYR H 1 13 TYR QD . . 3.590 2.887 2.038 3.328 . 0 0 "[ . 1 . 2]" 2
6 1 12 PRO QD 1 13 TYR H . . 3.860 2.835 2.619 3.032 . 0 0 "[ . 1 . 2]" 2
7 1 13 TYR H 1 13 TYR HB2 . . 3.430 2.739 2.552 2.973 . 0 0 "[ . 1 . 2]" 2
8 1 28 LEU MD2 1 32 GLN HE22 . . 4.960 3.611 2.865 4.300 . 0 0 "[ . 1 . 2]" 2
9 1 28 LEU MD1 1 32 GLN HE22 . . 4.970 3.803 3.085 4.310 . 0 0 "[ . 1 . 2]" 2
10 1 32 GLN H 1 33 ARG H . . 3.550 2.876 2.764 2.978 . 0 0 "[ . 1 . 2]" 2
11 1 33 ARG H 1 34 ILE H . . 3.550 2.865 2.735 2.963 . 0 0 "[ . 1 . 2]" 2
12 1 32 GLN HB2 1 33 ARG H . . 4.280 2.985 2.724 3.186 . 0 0 "[ . 1 . 2]" 2
13 1 32 GLN HB3 1 33 ARG H . . 4.580 3.643 3.335 3.866 . 0 0 "[ . 1 . 2]" 2
14 1 33 ARG H 1 33 ARG HB2 . . 3.760 2.692 2.473 3.599 . 0 0 "[ . 1 . 2]" 2
15 1 17 VAL H 1 18 CYS H . . 3.310 2.782 1.926 3.075 . 0 0 "[ . 1 . 2]" 2
16 1 15 CYS HA 1 17 VAL H . . 4.610 4.110 3.644 4.520 . 0 0 "[ . 1 . 2]" 2
17 1 15 CYS HB3 1 17 VAL H . . 4.720 3.996 2.807 4.731 0.011 6 0 "[ . 1 . 2]" 2
18 1 17 VAL H 1 17 VAL HB . . 3.790 3.343 2.654 3.690 . 0 0 "[ . 1 . 2]" 2
19 1 16 SER QB 1 17 VAL H . . 4.420 3.046 2.244 4.039 . 0 0 "[ . 1 . 2]" 2
20 1 13 TYR HB2 1 14 GLU H . . 4.710 3.984 3.575 4.360 . 0 0 "[ . 1 . 2]" 2
21 1 14 GLU H 1 14 GLU QB . . 3.430 2.766 2.535 3.174 . 0 0 "[ . 1 . 2]" 2
22 1 14 GLU H 1 28 LEU MD2 . . 4.110 3.084 2.520 3.417 . 0 0 "[ . 1 . 2]" 2
23 1 13 TYR HA 1 14 GLU H . . 3.000 2.206 2.141 2.375 . 0 0 "[ . 1 . 2]" 2
24 1 14 GLU H 1 21 ALA MB . . 5.500 5.388 4.973 5.523 0.023 19 0 "[ . 1 . 2]" 2
25 1 14 GLU H 1 28 LEU HB2 . . 5.500 5.261 4.480 5.503 0.003 4 0 "[ . 1 . 2]" 2
26 1 32 GLN HA 1 35 HIS H . . 4.150 3.581 3.449 3.754 . 0 0 "[ . 1 . 2]" 2
27 1 34 ILE MG 1 35 HIS H . . 4.170 3.810 3.696 3.921 . 0 0 "[ . 1 . 2]" 2
28 1 34 ILE H 1 35 HIS H . . 3.390 2.832 2.742 2.905 . 0 0 "[ . 1 . 2]" 2
29 1 35 HIS H 1 35 HIS HB2 . . 3.730 2.684 2.632 2.752 . 0 0 "[ . 1 . 2]" 2
30 1 35 HIS H 1 35 HIS HB3 . . 3.730 3.619 3.588 3.658 . 0 0 "[ . 1 . 2]" 2
31 1 34 ILE HB 1 35 HIS H . . 4.240 3.996 3.817 4.163 . 0 0 "[ . 1 . 2]" 2
32 1 34 ILE HG12 1 35 HIS H . . 4.370 2.543 2.234 2.861 . 0 0 "[ . 1 . 2]" 2
33 1 34 ILE HG13 1 35 HIS H . . 4.370 2.520 2.196 2.854 . 0 0 "[ . 1 . 2]" 2
34 1 28 LEU H 1 28 LEU HB3 . . 3.240 2.334 2.255 2.410 . 0 0 "[ . 1 . 2]" 2
35 1 28 LEU H 1 28 LEU HB2 . . 3.380 2.695 2.602 2.832 . 0 0 "[ . 1 . 2]" 2
36 1 28 LEU H 1 28 LEU MD2 . . 4.550 4.178 4.142 4.224 . 0 0 "[ . 1 . 2]" 2
37 1 28 LEU H 1 28 LEU MD1 . . 4.910 4.178 4.100 4.248 . 0 0 "[ . 1 . 2]" 2
38 1 22 PHE HB3 1 28 LEU H . . 4.550 3.577 3.274 4.175 . 0 0 "[ . 1 . 2]" 2
39 1 25 ARG HA 1 28 LEU H . . 4.000 3.403 3.210 3.643 . 0 0 "[ . 1 . 2]" 2
40 1 28 LEU H 1 28 LEU HG . . 4.410 4.354 4.270 4.427 0.017 7 0 "[ . 1 . 2]" 2
41 1 11 LYS HB3 1 22 PHE H . . 4.540 3.462 2.669 4.227 . 0 0 "[ . 1 . 2]" 2
42 1 13 TYR H 1 22 PHE H . . 4.350 4.081 3.683 4.351 0.001 12 0 "[ . 1 . 2]" 2
43 1 22 PHE H 1 22 PHE QE . . 4.980 4.786 4.461 4.982 0.002 12 0 "[ . 1 . 2]" 2
44 1 21 ALA HA 1 22 PHE H . . 3.010 2.250 2.161 2.342 . 0 0 "[ . 1 . 2]" 2
45 1 14 GLU HA 1 22 PHE H . . 4.010 3.384 2.796 3.673 . 0 0 "[ . 1 . 2]" 2
46 1 22 PHE H 1 22 PHE HB3 . . 4.020 3.917 3.817 3.979 . 0 0 "[ . 1 . 2]" 2
47 1 13 TYR HB2 1 22 PHE H . . 4.350 3.117 2.652 3.592 . 0 0 "[ . 1 . 2]" 2
48 1 22 PHE H 1 22 PHE HB2 . . 3.590 2.908 2.712 3.017 . 0 0 "[ . 1 . 2]" 2
49 1 21 ALA MB 1 22 PHE H . . 3.430 2.845 2.609 3.087 . 0 0 "[ . 1 . 2]" 2
50 1 24 HIS H 1 27 SER HB3 . . 4.630 4.160 3.396 4.633 0.003 17 0 "[ . 1 . 2]" 2
51 1 23 SER HB3 1 24 HIS H . . 4.650 3.410 2.563 4.324 . 0 0 "[ . 1 . 2]" 2
52 1 22 PHE HB3 1 24 HIS H . . 3.650 3.121 2.645 3.435 . 0 0 "[ . 1 . 2]" 2
53 1 24 HIS H 1 24 HIS HB2 . . 4.050 2.785 2.390 3.637 . 0 0 "[ . 1 . 2]" 2
54 1 24 HIS H 1 24 HIS HB3 . . 4.050 3.069 2.929 3.472 . 0 0 "[ . 1 . 2]" 2
55 1 22 PHE HB2 1 24 HIS H . . 4.080 3.860 3.037 4.059 . 0 0 "[ . 1 . 2]" 2
56 1 20 LYS H 1 20 LYS HB3 . . 3.260 2.881 2.744 3.017 . 0 0 "[ . 1 . 2]" 2
57 1 20 LYS H 1 20 LYS HB2 . . 3.610 2.566 2.165 2.955 . 0 0 "[ . 1 . 2]" 2
58 1 20 LYS H 1 20 LYS HG2 . . 4.770 4.687 4.579 4.800 0.030 7 0 "[ . 1 . 2]" 2
59 1 33 ARG HB3 1 34 ILE H . . 4.560 3.612 3.472 3.991 . 0 0 "[ . 1 . 2]" 2
60 1 33 ARG HB2 1 34 ILE H . . 4.560 2.740 2.482 4.022 . 0 0 "[ . 1 . 2]" 2
61 1 34 ILE H 1 34 ILE HB . . 3.700 3.595 3.577 3.615 . 0 0 "[ . 1 . 2]" 2
62 1 34 ILE H 1 34 ILE HG12 . . 4.330 2.522 2.317 2.627 . 0 0 "[ . 1 . 2]" 2
63 1 15 CYS HB3 1 18 CYS H . . 3.850 3.225 2.918 3.471 . 0 0 "[ . 1 . 2]" 2
64 1 17 VAL HB 1 18 CYS H . . 3.610 3.009 1.941 3.593 . 0 0 "[ . 1 . 2]" 2
65 1 15 CYS HB2 1 18 CYS H . . 4.960 4.718 4.427 4.943 . 0 0 "[ . 1 . 2]" 2
66 1 28 LEU HB2 1 29 SER H . . 4.060 3.903 3.666 4.065 0.005 1 0 "[ . 1 . 2]" 2
67 1 28 LEU H 1 29 SER H . . 3.410 2.775 2.458 2.951 . 0 0 "[ . 1 . 2]" 2
68 1 29 SER H 1 29 SER QB . . 3.250 2.357 2.146 2.815 . 0 0 "[ . 1 . 2]" 2
69 1 29 SER H 1 31 HIS HB3 . . 5.400 4.727 4.509 4.970 . 0 0 "[ . 1 . 2]" 2
70 1 28 LEU HB3 1 29 SER H . . 3.550 2.525 2.163 2.782 . 0 0 "[ . 1 . 2]" 2
71 1 28 LEU MD2 1 29 SER H . . 4.330 4.039 3.652 4.334 0.004 16 0 "[ . 1 . 2]" 2
72 1 28 LEU HG 1 29 SER H . . 4.290 3.256 2.903 3.599 . 0 0 "[ . 1 . 2]" 2
73 1 15 CYS H 1 20 LYS H . . 4.420 3.294 2.603 4.429 0.009 14 0 "[ . 1 . 2]" 2
74 1 15 CYS H 1 22 PHE QE . . 4.530 3.065 2.549 3.568 . 0 0 "[ . 1 . 2]" 2
75 1 15 CYS H 1 21 ALA HA . . 3.940 3.216 2.808 3.496 . 0 0 "[ . 1 . 2]" 2
76 1 14 GLU HA 1 15 CYS H . . 3.000 2.152 2.139 2.222 . 0 0 "[ . 1 . 2]" 2
77 1 14 GLU QB 1 15 CYS H . . 4.110 3.769 2.969 3.921 . 0 0 "[ . 1 . 2]" 2
78 1 15 CYS H 1 20 LYS HB2 . . 5.470 4.646 4.348 4.956 . 0 0 "[ . 1 . 2]" 2
79 1 28 LEU HA 1 32 GLN H . . 4.510 3.879 3.730 4.205 . 0 0 "[ . 1 . 2]" 2
80 1 32 GLN H 1 32 GLN QG . . 3.470 2.459 2.281 2.636 . 0 0 "[ . 1 . 2]" 2
81 1 32 GLN H 1 32 GLN HB2 . . 3.440 2.383 2.311 2.485 . 0 0 "[ . 1 . 2]" 2
82 1 31 HIS HB3 1 32 GLN H . . 3.660 2.563 2.355 2.724 . 0 0 "[ . 1 . 2]" 2
83 1 28 LEU MD1 1 32 GLN H . . 4.300 3.330 2.835 3.732 . 0 0 "[ . 1 . 2]" 2
84 1 30 VAL H 1 30 VAL HB . . 3.180 2.548 2.481 2.607 . 0 0 "[ . 1 . 2]" 2
85 1 29 SER H 1 30 VAL H . . 3.670 2.933 2.757 3.086 . 0 0 "[ . 1 . 2]" 2
86 1 29 SER QB 1 30 VAL H . . 3.550 2.256 1.991 2.740 . 0 0 "[ . 1 . 2]" 2
87 1 30 VAL H 1 31 HIS HB3 . . 4.730 4.631 4.492 4.743 0.013 1 0 "[ . 1 . 2]" 2
88 1 30 VAL H 1 30 VAL MG1 . . 3.920 3.763 3.756 3.768 . 0 0 "[ . 1 . 2]" 2
89 1 31 HIS H 1 32 GLN H . . 3.600 2.716 2.525 2.893 . 0 0 "[ . 1 . 2]" 2
90 1 28 LEU HA 1 31 HIS H . . 3.970 3.539 3.366 3.721 . 0 0 "[ . 1 . 2]" 2
91 1 31 HIS H 1 31 HIS HB3 . . 3.140 2.204 2.174 2.271 . 0 0 "[ . 1 . 2]" 2
92 1 31 HIS H 1 31 HIS HB2 . . 3.300 2.983 2.865 3.152 . 0 0 "[ . 1 . 2]" 2
93 1 30 VAL HB 1 31 HIS H . . 3.470 2.854 2.398 3.239 . 0 0 "[ . 1 . 2]" 2
94 1 30 VAL MG2 1 31 HIS H . . 4.040 3.939 3.792 4.046 0.006 12 0 "[ . 1 . 2]" 2
95 1 30 VAL MG1 1 31 HIS H . . 4.040 3.604 3.265 3.910 . 0 0 "[ . 1 . 2]" 2
96 1 17 VAL H 1 19 GLY H . . 4.420 3.710 2.755 4.338 . 0 0 "[ . 1 . 2]" 2
97 1 15 CYS HB3 1 19 GLY H . . 3.700 2.321 2.087 2.521 . 0 0 "[ . 1 . 2]" 2
98 1 15 CYS HB2 1 19 GLY H . . 4.260 4.037 3.736 4.279 0.019 8 0 "[ . 1 . 2]" 2
99 1 24 HIS HB3 1 27 SER H . . 4.490 3.028 2.384 4.599 0.109 8 0 "[ . 1 . 2]" 2
100 1 19 GLY H 1 20 LYS HB2 . . 4.220 4.073 3.950 4.215 . 0 0 "[ . 1 . 2]" 2
101 1 24 HIS HB2 1 27 SER H . . 4.490 4.068 2.977 4.507 0.017 20 0 "[ . 1 . 2]" 2
102 1 18 CYS H 1 19 GLY H . . 3.080 2.115 1.892 2.331 . 0 0 "[ . 1 . 2]" 2
103 1 19 GLY H 1 20 LYS H . . 3.410 2.364 2.018 2.865 . 0 0 "[ . 1 . 2]" 2
104 1 13 TYR QE 1 24 HIS HA . . 3.650 3.006 2.097 3.562 . 0 0 "[ . 1 . 2]" 2
105 1 13 TYR HA 1 13 TYR QE . . 4.930 4.709 4.585 4.912 . 0 0 "[ . 1 . 2]" 2
106 1 12 PRO QD 1 13 TYR QE . . 4.380 3.808 2.896 4.369 . 0 0 "[ . 1 . 2]" 2
107 1 13 TYR QE 1 25 ARG QD . . 4.210 3.204 1.992 4.209 . 0 0 "[ . 1 . 2]" 2
108 1 12 PRO HG3 1 13 TYR QE . . 4.690 3.526 3.195 4.148 . 0 0 "[ . 1 . 2]" 2
109 1 12 PRO HG2 1 13 TYR QE . . 4.690 2.570 2.340 3.178 . 0 0 "[ . 1 . 2]" 2
110 1 13 TYR QE 1 25 ARG QG . . 3.780 2.787 1.968 3.774 . 0 0 "[ . 1 . 2]" 2
111 1 13 TYR QE 1 28 LEU MD2 . . 5.170 4.742 4.145 5.147 . 0 0 "[ . 1 . 2]" 2
112 1 18 CYS HA 1 35 HIS HE1 . . 5.220 4.772 4.442 5.230 0.010 14 0 "[ . 1 . 2]" 2
113 1 18 CYS HB2 1 35 HIS HE1 . . 3.930 3.526 3.035 3.935 0.005 18 0 "[ . 1 . 2]" 2
114 1 18 CYS HB3 1 35 HIS HE1 . . 3.330 2.371 2.018 2.828 . 0 0 "[ . 1 . 2]" 2
115 1 20 LYS HB2 1 35 HIS HE1 . . 5.500 5.267 4.716 5.508 0.008 18 0 "[ . 1 . 2]" 2
116 1 34 ILE MG 1 35 HIS HE1 . . 5.050 4.917 4.707 5.054 0.004 13 0 "[ . 1 . 2]" 2
117 1 20 LYS HB2 1 31 HIS HE1 . . 4.720 3.710 3.120 4.291 . 0 0 "[ . 1 . 2]" 2
118 1 22 PHE HZ 1 31 HIS HE1 . . 4.690 3.620 3.129 3.968 . 0 0 "[ . 1 . 2]" 2
119 1 31 HIS HE1 1 34 ILE MD . . 3.400 2.046 1.811 2.580 . 0 0 "[ . 1 . 2]" 2
120 1 31 HIS HE1 1 34 ILE MG . . 4.320 4.007 3.657 4.337 0.017 6 0 "[ . 1 . 2]" 2
121 1 12 PRO HB2 1 13 TYR QD . . 5.220 4.009 3.638 4.382 . 0 0 "[ . 1 . 2]" 2
122 1 13 TYR QD 1 28 LEU HB3 . . 5.400 4.587 3.995 5.012 . 0 0 "[ . 1 . 2]" 2
123 1 13 TYR QD 1 14 GLU H . . 5.140 4.235 3.833 4.888 . 0 0 "[ . 1 . 2]" 2
124 1 13 TYR QD 1 25 ARG H . . 5.380 4.237 3.475 5.134 . 0 0 "[ . 1 . 2]" 2
125 1 13 TYR QD 1 24 HIS H . . 4.570 4.207 3.064 4.578 0.008 20 0 "[ . 1 . 2]" 2
126 1 13 TYR QD 1 24 HIS HA . . 4.120 3.687 2.922 4.122 0.002 6 0 "[ . 1 . 2]" 2
127 1 13 TYR HA 1 13 TYR QD . . 3.390 2.811 2.412 3.136 . 0 0 "[ . 1 . 2]" 2
128 1 12 PRO QD 1 13 TYR QD . . 3.870 3.082 2.542 3.730 . 0 0 "[ . 1 . 2]" 2
129 1 13 TYR QD 1 25 ARG HA . . 4.100 3.504 2.859 4.050 . 0 0 "[ . 1 . 2]" 2
130 1 13 TYR QD 1 22 PHE HB2 . . 4.570 4.200 3.604 4.544 . 0 0 "[ . 1 . 2]" 2
131 1 13 TYR QD 1 28 LEU MD2 . . 3.690 3.102 2.494 3.676 . 0 0 "[ . 1 . 2]" 2
132 1 11 LYS HA 1 13 TYR QD . . 5.500 4.698 3.325 5.500 . 0 0 "[ . 1 . 2]" 2
133 1 22 PHE QD 1 31 HIS HB3 . . 4.810 4.495 4.291 4.645 . 0 0 "[ . 1 . 2]" 2
134 1 15 CYS H 1 22 PHE QD . . 4.640 3.400 3.200 3.735 . 0 0 "[ . 1 . 2]" 2
135 1 22 PHE H 1 22 PHE QD . . 3.360 2.830 2.432 3.131 . 0 0 "[ . 1 . 2]" 2
136 1 21 ALA HA 1 22 PHE QD . . 3.760 3.172 2.796 3.391 . 0 0 "[ . 1 . 2]" 2
137 1 14 GLU HA 1 22 PHE QD . . 4.330 3.494 2.834 3.881 . 0 0 "[ . 1 . 2]" 2
138 1 22 PHE QD 1 27 SER HB2 . . 4.160 3.755 3.246 4.119 . 0 0 "[ . 1 . 2]" 2
139 1 20 LYS HB3 1 22 PHE QD . . 4.390 3.968 3.760 4.231 . 0 0 "[ . 1 . 2]" 2
140 1 22 PHE QD 1 28 LEU HB2 . . 3.570 2.512 2.086 2.894 . 0 0 "[ . 1 . 2]" 2
141 1 22 PHE QD 1 28 LEU MD1 . . 3.270 2.349 2.058 2.682 . 0 0 "[ . 1 . 2]" 2
142 1 20 LYS H 1 22 PHE QE . . 4.900 4.237 3.887 4.887 . 0 0 "[ . 1 . 2]" 2
143 1 21 ALA HA 1 22 PHE QE . . 4.660 4.190 3.793 4.603 . 0 0 "[ . 1 . 2]" 2
144 1 22 PHE QE 1 31 HIS HA . . 5.190 4.968 4.748 5.194 0.004 15 0 "[ . 1 . 2]" 2
145 1 15 CYS HB3 1 22 PHE QE . . 4.030 3.704 3.362 4.006 . 0 0 "[ . 1 . 2]" 2
146 1 22 PHE QE 1 31 HIS HB3 . . 4.290 3.489 3.089 3.752 . 0 0 "[ . 1 . 2]" 2
147 1 15 CYS HB2 1 22 PHE QE . . 3.530 2.153 1.998 2.330 . 0 0 "[ . 1 . 2]" 2
148 1 20 LYS HB3 1 22 PHE QE . . 3.920 2.144 1.995 2.374 . 0 0 "[ . 1 . 2]" 2
149 1 22 PHE QE 1 28 LEU HB2 . . 4.860 3.909 3.643 4.122 . 0 0 "[ . 1 . 2]" 2
150 1 22 PHE QE 1 28 LEU MD1 . . 3.580 2.187 1.966 2.369 . 0 0 "[ . 1 . 2]" 2
151 1 14 GLU HA 1 22 PHE QE . . 4.980 4.422 3.771 4.942 . 0 0 "[ . 1 . 2]" 2
152 1 14 GLU HA 1 21 ALA HA . . 3.330 2.124 1.993 2.433 . 0 0 "[ . 1 . 2]" 2
153 1 20 LYS HB2 1 22 PHE HZ . . 4.190 3.730 3.406 4.096 . 0 0 "[ . 1 . 2]" 2
154 1 22 PHE HZ 1 31 HIS HB3 . . 4.420 3.282 2.964 3.780 . 0 0 "[ . 1 . 2]" 2
155 1 22 PHE HZ 1 31 HIS HB2 . . 3.850 3.074 2.757 3.484 . 0 0 "[ . 1 . 2]" 2
156 1 20 LYS HB3 1 22 PHE HZ . . 3.950 2.805 2.572 3.287 . 0 0 "[ . 1 . 2]" 2
157 1 32 GLN H 1 35 HIS HD2 . . 4.980 4.644 4.548 4.866 . 0 0 "[ . 1 . 2]" 2
158 1 35 HIS H 1 35 HIS HD2 . . 4.270 3.491 3.215 3.607 . 0 0 "[ . 1 . 2]" 2
159 1 35 HIS HB3 1 35 HIS HD2 . . 3.830 3.613 3.568 3.701 . 0 0 "[ . 1 . 2]" 2
160 1 32 GLN QG 1 35 HIS HD2 . . 4.010 2.593 2.228 2.926 . 0 0 "[ . 1 . 2]" 2
161 1 17 VAL MG2 1 35 HIS HD2 . . 4.310 2.305 1.949 2.824 . 0 0 "[ . 1 . 2]" 2
162 1 15 CYS HA 1 31 HIS HD2 . . 5.150 4.697 4.364 5.048 . 0 0 "[ . 1 . 2]" 2
163 1 28 LEU HA 1 31 HIS HD2 . . 4.500 3.429 3.029 3.834 . 0 0 "[ . 1 . 2]" 2
164 1 15 CYS H 1 31 HIS HD2 . . 5.130 5.037 4.647 5.139 0.009 19 0 "[ . 1 . 2]" 2
165 1 31 HIS HD2 1 32 GLN H . . 4.300 2.880 2.610 3.175 . 0 0 "[ . 1 . 2]" 2
166 1 31 HIS HB3 1 31 HIS HD2 . . 3.810 2.736 2.707 2.785 . 0 0 "[ . 1 . 2]" 2
167 1 15 CYS HB2 1 31 HIS HD2 . . 3.260 3.093 2.890 3.204 . 0 0 "[ . 1 . 2]" 2
168 1 20 LYS HB3 1 31 HIS HD2 . . 5.210 4.034 3.756 4.309 . 0 0 "[ . 1 . 2]" 2
169 1 28 LEU HG 1 31 HIS HD2 . . 5.500 4.399 4.131 4.648 . 0 0 "[ . 1 . 2]" 2
170 1 20 LYS HB2 1 31 HIS HD2 . . 5.500 4.862 4.633 5.201 . 0 0 "[ . 1 . 2]" 2
171 1 28 LEU HB2 1 31 HIS HD2 . . 5.500 4.939 4.629 5.270 . 0 0 "[ . 1 . 2]" 2
172 1 17 VAL H 1 17 VAL MG2 . . 4.000 2.270 1.870 2.945 . 0 0 "[ . 1 . 2]" 2
173 1 17 VAL MG2 1 19 GLY H . . 5.500 3.900 3.375 5.041 . 0 0 "[ . 1 . 2]" 2
174 1 17 VAL MG2 1 18 CYS H . . 4.230 2.409 1.800 3.631 . 0 0 "[ . 1 . 2]" 2
175 1 17 VAL HA 1 17 VAL MG2 . . 3.300 2.921 2.271 3.189 . 0 0 "[ . 1 . 2]" 2
176 1 17 VAL MG2 1 32 GLN QG . . 4.710 2.908 2.695 3.144 . 0 0 "[ . 1 . 2]" 2
177 1 22 PHE HB3 1 28 LEU MD1 . . 5.500 4.994 4.772 5.274 . 0 0 "[ . 1 . 2]" 2
178 1 22 PHE HB2 1 28 LEU HB3 . . 4.600 3.879 3.527 4.187 . 0 0 "[ . 1 . 2]" 2
179 1 22 PHE HB3 1 28 LEU HB3 . . 5.500 4.927 4.592 5.200 . 0 0 "[ . 1 . 2]" 2
180 1 22 PHE HB3 1 28 LEU HB2 . . 4.390 3.864 3.584 4.030 . 0 0 "[ . 1 . 2]" 2
181 1 33 ARG H 1 33 ARG QD . . 4.200 3.924 3.617 4.244 0.044 18 0 "[ . 1 . 2]" 2
182 1 30 VAL HA 1 33 ARG QD . . 3.660 2.607 1.958 3.350 . 0 0 "[ . 1 . 2]" 2
183 1 33 ARG HB3 1 33 ARG QD . . 3.390 2.522 2.069 2.926 . 0 0 "[ . 1 . 2]" 2
184 1 33 ARG HB2 1 33 ARG QD . . 3.390 2.622 2.245 3.167 . 0 0 "[ . 1 . 2]" 2
185 1 30 VAL MG2 1 33 ARG QD . . 4.430 3.672 3.030 4.261 . 0 0 "[ . 1 . 2]" 2
186 1 30 VAL MG1 1 33 ARG QD . . 3.890 2.574 1.891 3.801 . 0 0 "[ . 1 . 2]" 2
187 1 22 PHE HB2 1 27 SER HB3 . . 4.570 3.801 3.075 4.572 0.002 8 0 "[ . 1 . 2]" 2
188 1 13 TYR HB3 1 22 PHE HB2 . . 4.240 3.737 2.998 4.248 0.008 13 0 "[ . 1 . 2]" 2
189 1 22 PHE HB2 1 28 LEU HB2 . . 3.840 2.588 2.336 2.795 . 0 0 "[ . 1 . 2]" 2
190 1 22 PHE HB2 1 28 LEU MD2 . . 4.980 4.029 3.773 4.222 . 0 0 "[ . 1 . 2]" 2
191 1 22 PHE HB2 1 28 LEU MD1 . . 5.230 3.972 3.745 4.240 . 0 0 "[ . 1 . 2]" 2
192 1 22 PHE HB2 1 28 LEU H . . 4.760 3.420 3.074 4.072 . 0 0 "[ . 1 . 2]" 2
193 1 25 ARG QD 1 28 LEU MD2 . . 5.360 4.309 2.595 5.367 0.007 15 0 "[ . 1 . 2]" 2
194 1 34 ILE H 1 34 ILE MG . . 3.340 1.874 1.832 1.955 . 0 0 "[ . 1 . 2]" 2
195 1 34 ILE MG 1 35 HIS HA . . 5.500 5.393 5.342 5.446 . 0 0 "[ . 1 . 2]" 2
196 1 11 LYS QE 1 11 LYS HG3 . . 3.660 2.659 2.186 3.412 . 0 0 "[ . 1 . 2]" 2
197 1 11 LYS QE 1 11 LYS HG2 . . 3.660 2.719 2.179 3.437 . 0 0 "[ . 1 . 2]" 2
198 1 34 ILE H 1 34 ILE MD . . 4.200 3.816 3.710 3.908 . 0 0 "[ . 1 . 2]" 2
199 1 34 ILE HA 1 34 ILE MD . . 4.200 4.161 4.143 4.175 . 0 0 "[ . 1 . 2]" 2
200 1 34 ILE HB 1 34 ILE MD . . 3.230 2.370 2.298 2.500 . 0 0 "[ . 1 . 2]" 2
201 1 22 PHE QD 1 28 LEU HB3 . . 4.520 4.192 3.811 4.524 0.004 1 0 "[ . 1 . 2]" 2
202 1 28 LEU HB3 1 32 GLN QG . . 5.430 5.090 4.889 5.405 . 0 0 "[ . 1 . 2]" 2
203 1 28 LEU HB3 1 28 LEU MD2 . . 3.290 2.311 2.158 2.425 . 0 0 "[ . 1 . 2]" 2
204 1 25 ARG HA 1 28 LEU HB2 . . 4.190 3.840 3.439 4.144 . 0 0 "[ . 1 . 2]" 2
205 1 30 VAL HA 1 32 GLN H . . 5.420 4.864 4.433 5.260 . 0 0 "[ . 1 . 2]" 2
206 1 30 VAL HA 1 33 ARG H . . 4.500 3.870 3.625 4.192 . 0 0 "[ . 1 . 2]" 2
207 1 29 SER QB 1 30 VAL HA . . 4.660 3.919 3.790 4.207 . 0 0 "[ . 1 . 2]" 2
208 1 30 VAL HA 1 33 ARG HG3 . . 4.590 2.653 2.161 4.644 0.054 6 0 "[ . 1 . 2]" 2
209 1 30 VAL HA 1 33 ARG HG2 . . 4.590 3.688 2.662 3.917 . 0 0 "[ . 1 . 2]" 2
210 1 30 VAL HA 1 30 VAL MG2 . . 3.010 2.308 2.228 2.396 . 0 0 "[ . 1 . 2]" 2
211 1 30 VAL HA 1 30 VAL MG1 . . 3.170 2.371 2.306 2.479 . 0 0 "[ . 1 . 2]" 2
212 1 30 VAL HA 1 31 HIS HA . . 5.040 4.759 4.641 4.865 . 0 0 "[ . 1 . 2]" 2
213 1 30 VAL HA 1 33 ARG HB2 . . 5.180 4.129 3.879 4.978 . 0 0 "[ . 1 . 2]" 2
214 1 17 VAL HA 1 19 GLY H . . 5.500 5.039 4.765 5.300 . 0 0 "[ . 1 . 2]" 2
215 1 17 VAL HA 1 17 VAL MG1 . . 3.300 2.233 2.047 2.421 . 0 0 "[ . 1 . 2]" 2
216 1 13 TYR HB3 1 22 PHE H . . 4.580 4.274 3.613 4.590 0.010 16 0 "[ . 1 . 2]" 2
217 1 13 TYR HB3 1 14 GLU H . . 4.260 3.136 2.520 3.860 . 0 0 "[ . 1 . 2]" 2
218 1 13 TYR H 1 13 TYR HB3 . . 3.920 3.791 3.641 3.927 0.007 7 0 "[ . 1 . 2]" 2
219 1 13 TYR HB3 1 28 LEU HB3 . . 4.270 3.748 3.324 4.098 . 0 0 "[ . 1 . 2]" 2
220 1 13 TYR HB3 1 28 LEU HG . . 5.080 4.903 4.715 5.086 0.006 14 0 "[ . 1 . 2]" 2
221 1 13 TYR HB3 1 28 LEU HB2 . . 3.860 3.282 2.788 3.613 . 0 0 "[ . 1 . 2]" 2
222 1 13 TYR HB3 1 28 LEU MD2 . . 3.230 2.114 1.967 2.432 . 0 0 "[ . 1 . 2]" 2
223 1 13 TYR HB2 1 22 PHE QD . . 4.610 3.880 3.516 4.238 . 0 0 "[ . 1 . 2]" 2
224 1 13 TYR HB2 1 28 LEU HB3 . . 4.800 4.616 4.414 4.796 . 0 0 "[ . 1 . 2]" 2
225 1 13 TYR HB2 1 28 LEU HB2 . . 3.950 3.797 3.464 3.963 0.013 18 0 "[ . 1 . 2]" 2
226 1 13 TYR HB2 1 28 LEU MD2 . . 3.860 3.466 3.198 3.848 . 0 0 "[ . 1 . 2]" 2
227 1 23 SER HB2 1 24 HIS H . . 4.650 3.443 2.666 4.227 . 0 0 "[ . 1 . 2]" 2
228 1 12 PRO HA 1 13 TYR H . . 3.450 3.359 3.256 3.494 0.044 19 0 "[ . 1 . 2]" 2
229 1 12 PRO HA 1 13 TYR QD . . 5.250 5.082 4.889 5.260 0.010 16 0 "[ . 1 . 2]" 2
230 1 34 ILE HA 1 34 ILE HB . . 2.950 2.377 2.344 2.426 . 0 0 "[ . 1 . 2]" 2
231 1 34 ILE HA 1 34 ILE HG12 . . 3.950 3.777 3.741 3.821 . 0 0 "[ . 1 . 2]" 2
232 1 34 ILE HA 1 34 ILE HG13 . . 3.950 3.633 3.597 3.689 . 0 0 "[ . 1 . 2]" 2
233 1 34 ILE HA 1 34 ILE MG . . 3.120 2.451 2.401 2.494 . 0 0 "[ . 1 . 2]" 2
234 1 14 GLU HG3 1 21 ALA HA . . 4.920 3.383 2.430 4.888 . 0 0 "[ . 1 . 2]" 2
235 1 14 GLU HG3 1 15 CYS H . . 4.690 3.680 3.039 4.689 . 0 0 "[ . 1 . 2]" 2
236 1 14 GLU HG2 1 15 CYS H . . 4.690 3.229 2.476 4.689 . 0 0 "[ . 1 . 2]" 2
237 1 14 GLU HG2 1 21 ALA HA . . 4.920 4.261 3.322 4.779 . 0 0 "[ . 1 . 2]" 2
238 1 28 LEU H 1 29 SER QB . . 4.920 4.609 4.381 4.933 0.013 1 0 "[ . 1 . 2]" 2
239 1 28 LEU HB3 1 29 SER QB . . 4.990 4.382 3.956 4.821 . 0 0 "[ . 1 . 2]" 2
240 1 22 PHE QD 1 27 SER HB3 . . 4.160 2.596 2.352 3.077 . 0 0 "[ . 1 . 2]" 2
241 1 22 PHE HB3 1 27 SER HB3 . . 4.020 2.579 1.986 3.267 . 0 0 "[ . 1 . 2]" 2
242 1 24 HIS H 1 27 SER HB2 . . 4.630 3.312 2.789 4.085 . 0 0 "[ . 1 . 2]" 2
243 1 22 PHE HB3 1 27 SER HB2 . . 4.020 2.982 2.257 3.483 . 0 0 "[ . 1 . 2]" 2
244 1 22 PHE HB2 1 27 SER HB2 . . 4.570 4.115 3.365 4.589 0.019 6 0 "[ . 1 . 2]" 2
245 1 32 GLN QG 1 33 ARG H . . 4.990 4.365 4.259 4.432 . 0 0 "[ . 1 . 2]" 2
246 1 28 LEU HG 1 29 SER HA . . 4.280 3.286 3.072 3.531 . 0 0 "[ . 1 . 2]" 2
247 1 28 LEU MD2 1 29 SER HA . . 4.770 4.535 4.303 4.779 0.009 6 0 "[ . 1 . 2]" 2
248 1 28 LEU MD1 1 29 SER HA . . 5.150 4.263 4.066 4.564 . 0 0 "[ . 1 . 2]" 2
249 1 15 CYS HA 1 32 GLN QG . . 4.870 3.986 3.298 4.396 . 0 0 "[ . 1 . 2]" 2
250 1 31 HIS HD2 1 32 GLN QG . . 4.000 2.684 2.318 3.066 . 0 0 "[ . 1 . 2]" 2
251 1 29 SER HA 1 32 GLN H . . 4.300 3.715 3.453 3.845 . 0 0 "[ . 1 . 2]" 2
252 1 29 SER HA 1 32 GLN QG . . 4.090 3.699 3.147 4.100 0.010 6 0 "[ . 1 . 2]" 2
253 1 29 SER HA 1 32 GLN HB2 . . 3.920 3.025 2.753 3.158 . 0 0 "[ . 1 . 2]" 2
254 1 29 SER HA 1 32 GLN HB3 . . 4.890 4.617 4.306 4.784 . 0 0 "[ . 1 . 2]" 2
255 1 28 LEU H 1 29 SER HA . . 5.500 5.347 5.093 5.468 . 0 0 "[ . 1 . 2]" 2
256 1 28 LEU HB3 1 29 SER HA . . 4.640 4.424 4.268 4.522 . 0 0 "[ . 1 . 2]" 2
257 1 27 SER HA 1 31 HIS H . . 4.610 4.248 3.947 4.618 0.008 6 0 "[ . 1 . 2]" 2
258 1 16 SER HA 1 19 GLY H . . 4.860 4.022 3.456 4.820 . 0 0 "[ . 1 . 2]" 2
259 1 27 SER HA 1 30 VAL H . . 4.090 3.893 3.669 4.100 0.010 14 0 "[ . 1 . 2]" 2
260 1 27 SER HA 1 30 VAL HB . . 3.510 3.164 3.014 3.390 . 0 0 "[ . 1 . 2]" 2
261 1 27 SER HA 1 30 VAL MG1 . . 4.630 4.461 4.246 4.630 . 0 0 "[ . 1 . 2]" 2
262 1 20 LYS HB2 1 21 ALA H . . 4.010 3.863 3.734 4.033 0.023 11 0 "[ . 1 . 2]" 2
263 1 20 LYS HB2 1 22 PHE QE . . 4.140 3.709 3.505 4.000 . 0 0 "[ . 1 . 2]" 2
264 1 11 LYS HB2 1 12 PRO QD . . 4.620 3.965 3.472 4.391 . 0 0 "[ . 1 . 2]" 2
265 1 11 LYS HB3 1 23 SER HA . . 5.030 3.462 2.699 4.452 . 0 0 "[ . 1 . 2]" 2
266 1 25 ARG HA 1 29 SER H . . 4.610 4.097 3.609 4.565 . 0 0 "[ . 1 . 2]" 2
267 1 25 ARG HA 1 28 LEU HB3 . . 3.520 2.782 2.209 3.225 . 0 0 "[ . 1 . 2]" 2
268 1 25 ARG HA 1 25 ARG QG . . 3.690 2.420 2.154 3.340 . 0 0 "[ . 1 . 2]" 2
269 1 25 ARG HA 1 28 LEU MD2 . . 4.000 3.492 2.944 3.866 . 0 0 "[ . 1 . 2]" 2
270 1 13 TYR QE 1 25 ARG HA . . 4.560 3.934 3.214 4.524 . 0 0 "[ . 1 . 2]" 2
271 1 14 GLU QB 1 21 ALA HA . . 4.560 3.495 2.462 3.958 . 0 0 "[ . 1 . 2]" 2
272 1 31 HIS HA 1 34 ILE H . . 4.410 3.689 3.559 3.906 . 0 0 "[ . 1 . 2]" 2
273 1 31 HIS HA 1 33 ARG H . . 4.870 3.821 3.606 4.190 . 0 0 "[ . 1 . 2]" 2
274 1 30 VAL HB 1 31 HIS HA . . 4.640 4.326 4.212 4.469 . 0 0 "[ . 1 . 2]" 2
275 1 30 VAL MG2 1 31 HIS HA . . 5.500 5.420 5.364 5.473 . 0 0 "[ . 1 . 2]" 2
276 1 31 HIS HA 1 34 ILE MG . . 4.040 2.854 2.443 3.366 . 0 0 "[ . 1 . 2]" 2
277 1 31 HIS HA 1 31 HIS HD2 . . 4.820 4.725 4.607 4.815 . 0 0 "[ . 1 . 2]" 2
278 1 31 HIS HA 1 34 ILE MD . . 4.340 4.147 3.644 4.343 0.003 17 0 "[ . 1 . 2]" 2
279 1 32 GLN HA 1 34 ILE H . . 4.220 4.100 3.780 4.222 0.002 19 0 "[ . 1 . 2]" 2
280 1 32 GLN HA 1 34 ILE MD . . 5.500 4.219 3.947 4.481 . 0 0 "[ . 1 . 2]" 2
281 1 31 HIS HD2 1 32 GLN HA . . 3.620 3.265 2.892 3.526 . 0 0 "[ . 1 . 2]" 2
282 1 32 GLN HA 1 35 HIS HD2 . . 3.250 2.016 1.987 2.205 . 0 0 "[ . 1 . 2]" 2
283 1 32 GLN HA 1 32 GLN QG . . 3.290 2.280 2.178 2.359 . 0 0 "[ . 1 . 2]" 2
284 1 28 LEU MD1 1 32 GLN HA . . 4.680 4.203 3.835 4.363 . 0 0 "[ . 1 . 2]" 2
285 1 32 GLN HA 1 34 ILE MG . . 4.880 4.609 4.323 4.775 . 0 0 "[ . 1 . 2]" 2
286 1 18 CYS HB2 1 20 LYS HB2 . . 4.870 4.383 3.866 4.827 . 0 0 "[ . 1 . 2]" 2
287 1 18 CYS HB2 1 19 GLY H . . 4.120 3.793 3.684 4.005 . 0 0 "[ . 1 . 2]" 2
288 1 18 CYS H 1 18 CYS HB2 . . 3.940 3.707 3.614 3.802 . 0 0 "[ . 1 . 2]" 2
289 1 18 CYS HA 1 18 CYS HB2 . . 3.020 2.452 2.380 2.508 . 0 0 "[ . 1 . 2]" 2
290 1 18 CYS H 1 18 CYS HB3 . . 3.820 2.914 2.808 3.148 . 0 0 "[ . 1 . 2]" 2
291 1 17 VAL HB 1 18 CYS HB3 . . 4.830 4.088 3.900 4.218 . 0 0 "[ . 1 . 2]" 2
292 1 18 CYS HB3 1 20 LYS HB2 . . 5.480 5.065 4.721 5.452 . 0 0 "[ . 1 . 2]" 2
293 1 17 VAL HB 1 35 HIS HD2 . . 4.390 3.924 2.955 4.402 0.012 14 0 "[ . 1 . 2]" 2
294 1 17 VAL HB 1 19 GLY H . . 5.500 5.040 3.994 5.514 0.014 14 0 "[ . 1 . 2]" 2
295 1 17 VAL HB 1 35 HIS HE1 . . 5.500 4.787 3.815 5.387 . 0 0 "[ . 1 . 2]" 2
296 1 26 GLN HA 1 30 VAL H . . 4.730 3.962 3.708 4.353 . 0 0 "[ . 1 . 2]" 2
297 1 26 GLN HA 1 29 SER H . . 4.070 3.659 3.296 4.024 . 0 0 "[ . 1 . 2]" 2
298 1 26 GLN HA 1 26 GLN QG . . 3.540 2.619 2.208 3.337 . 0 0 "[ . 1 . 2]" 2
299 1 12 PRO HB3 1 13 TYR QD . . 5.220 5.092 4.751 5.244 0.024 20 0 "[ . 1 . 2]" 2
300 1 33 ARG HA 1 33 ARG QD . . 4.380 4.070 3.682 4.436 0.056 6 0 "[ . 1 . 2]" 2
301 1 29 SER QB 1 30 VAL HB . . 4.960 4.541 4.416 4.990 0.030 1 0 "[ . 1 . 2]" 2
302 1 20 LYS HA 1 21 ALA H . . 2.720 2.496 2.368 2.598 . 0 0 "[ . 1 . 2]" 2
303 1 20 LYS HA 1 20 LYS HG3 . . 3.770 2.257 2.194 2.427 . 0 0 "[ . 1 . 2]" 2
304 1 20 LYS HA 1 20 LYS HG2 . . 3.770 3.173 2.916 3.630 . 0 0 "[ . 1 . 2]" 2
305 1 22 PHE QD 1 28 LEU HA . . 3.950 3.254 2.925 3.439 . 0 0 "[ . 1 . 2]" 2
306 1 22 PHE QE 1 28 LEU HA . . 4.290 3.307 3.088 3.511 . 0 0 "[ . 1 . 2]" 2
307 1 27 SER HA 1 28 LEU HA . . 4.880 4.794 4.724 4.854 . 0 0 "[ . 1 . 2]" 2
308 1 22 PHE HB2 1 28 LEU HA . . 4.620 3.894 3.585 4.122 . 0 0 "[ . 1 . 2]" 2
309 1 28 LEU HA 1 28 LEU HG . . 3.930 3.323 3.212 3.401 . 0 0 "[ . 1 . 2]" 2
310 1 28 LEU HA 1 28 LEU MD1 . . 3.080 2.256 1.976 2.461 . 0 0 "[ . 1 . 2]" 2
311 1 10 GLU HA 1 11 LYS HB2 . . 4.900 4.536 4.209 4.947 0.047 7 0 "[ . 1 . 2]" 2
312 1 33 ARG H 1 33 ARG HB3 . . 3.760 3.419 2.288 3.603 . 0 0 "[ . 1 . 2]" 2
313 1 30 VAL HA 1 33 ARG HB3 . . 5.180 4.767 3.214 5.179 . 0 0 "[ . 1 . 2]" 2
314 1 15 CYS H 1 15 CYS HB3 . . 3.230 2.919 2.853 2.993 . 0 0 "[ . 1 . 2]" 2
315 1 15 CYS HB3 1 20 LYS H . . 3.350 2.005 1.885 3.040 . 0 0 "[ . 1 . 2]" 2
316 1 15 CYS HB3 1 31 HIS HD2 . . 4.430 4.262 4.033 4.447 0.017 9 0 "[ . 1 . 2]" 2
317 1 15 CYS HB3 1 20 LYS HB3 . . 4.530 3.245 2.786 3.638 . 0 0 "[ . 1 . 2]" 2
318 1 15 CYS HB3 1 20 LYS HB2 . . 4.430 3.420 3.076 3.980 . 0 0 "[ . 1 . 2]" 2
319 1 15 CYS HB3 1 28 LEU MD1 . . 4.100 3.691 3.511 3.910 . 0 0 "[ . 1 . 2]" 2
320 1 15 CYS H 1 15 CYS HB2 . . 3.250 2.203 2.169 2.301 . 0 0 "[ . 1 . 2]" 2
321 1 15 CYS HB2 1 20 LYS H . . 3.760 3.006 2.588 3.770 0.010 13 0 "[ . 1 . 2]" 2
322 1 15 CYS HB2 1 22 PHE QD . . 4.840 3.883 3.521 4.124 . 0 0 "[ . 1 . 2]" 2
323 1 14 GLU HA 1 15 CYS HB2 . . 4.480 4.276 4.231 4.317 . 0 0 "[ . 1 . 2]" 2
324 1 15 CYS HB2 1 20 LYS HB2 . . 4.430 3.624 3.171 4.130 . 0 0 "[ . 1 . 2]" 2
325 1 15 CYS HB2 1 20 LYS HB3 . . 4.640 2.631 2.470 2.975 . 0 0 "[ . 1 . 2]" 2
326 1 20 LYS HA 1 20 LYS HD3 . . 4.740 4.544 4.013 4.722 . 0 0 "[ . 1 . 2]" 2
327 1 11 LYS HA 1 11 LYS QD . . 5.000 3.322 1.980 4.249 . 0 0 "[ . 1 . 2]" 2
328 1 20 LYS HA 1 20 LYS HD2 . . 4.740 4.038 3.339 4.500 . 0 0 "[ . 1 . 2]" 2
329 1 20 LYS HD3 1 22 PHE HZ . . 4.550 2.567 1.996 4.084 . 0 0 "[ . 1 . 2]" 2
330 1 20 LYS HD2 1 22 PHE HZ . . 4.550 3.301 1.998 4.265 . 0 0 "[ . 1 . 2]" 2
331 1 17 VAL MG1 1 35 HIS HB2 . . 4.310 3.893 3.098 4.314 0.004 14 0 "[ . 1 . 2]" 2
332 1 31 HIS HB3 1 33 ARG H . . 5.490 4.836 4.751 4.960 . 0 0 "[ . 1 . 2]" 2
333 1 28 LEU HA 1 31 HIS HB3 . . 3.400 2.367 2.188 2.551 . 0 0 "[ . 1 . 2]" 2
334 1 30 VAL HB 1 31 HIS HB3 . . 4.950 4.712 4.536 4.860 . 0 0 "[ . 1 . 2]" 2
335 1 22 PHE QD 1 31 HIS HB2 . . 4.890 4.507 4.210 4.774 . 0 0 "[ . 1 . 2]" 2
336 1 28 LEU HA 1 31 HIS HB2 . . 3.930 3.725 3.512 3.930 . 0 0 "[ . 1 . 2]" 2
337 1 31 HIS HB2 1 32 GLN H . . 4.040 3.898 3.764 4.018 . 0 0 "[ . 1 . 2]" 2
338 1 35 HIS HB2 1 35 HIS HD2 . . 3.830 2.696 2.688 2.705 . 0 0 "[ . 1 . 2]" 2
339 1 17 VAL MG2 1 35 HIS HB2 . . 4.310 3.554 3.144 3.940 . 0 0 "[ . 1 . 2]" 2
340 1 17 VAL MG1 1 35 HIS HB3 . . 4.310 3.526 2.315 4.337 0.027 9 0 "[ . 1 . 2]" 2
341 1 17 VAL MG2 1 35 HIS HB3 . . 4.310 3.600 3.269 3.845 . 0 0 "[ . 1 . 2]" 2
342 1 31 HIS HD2 1 32 GLN HB2 . . 4.920 4.546 4.262 4.845 . 0 0 "[ . 1 . 2]" 2
343 1 28 LEU MD1 1 32 GLN HB2 . . 4.570 4.131 3.673 4.523 . 0 0 "[ . 1 . 2]" 2
344 1 32 GLN H 1 32 GLN HB3 . . 3.790 3.583 3.557 3.603 . 0 0 "[ . 1 . 2]" 2
345 1 33 ARG HA 1 33 ARG HG3 . . 3.890 3.270 2.902 3.741 . 0 0 "[ . 1 . 2]" 2
346 1 33 ARG HA 1 33 ARG HG2 . . 3.890 2.654 2.299 3.749 . 0 0 "[ . 1 . 2]" 2
347 1 28 LEU HG 1 32 GLN QG . . 4.060 3.009 2.780 3.362 . 0 0 "[ . 1 . 2]" 2
348 1 11 LYS HA 1 11 LYS HG2 . . 4.060 2.736 2.361 3.495 . 0 0 "[ . 1 . 2]" 2
349 1 13 TYR QD 1 25 ARG QG . . 4.860 3.213 2.140 4.852 . 0 0 "[ . 1 . 2]" 2
350 1 22 PHE QE 1 28 LEU MD2 . . 5.500 4.370 3.993 4.675 . 0 0 "[ . 1 . 2]" 2
351 1 14 GLU HA 1 28 LEU MD2 . . 4.980 4.112 3.581 4.552 . 0 0 "[ . 1 . 2]" 2
352 1 28 LEU HA 1 28 LEU MD2 . . 4.290 3.927 3.874 3.967 . 0 0 "[ . 1 . 2]" 2
353 1 22 PHE QD 1 28 LEU MD2 . . 4.710 3.491 3.261 3.649 . 0 0 "[ . 1 . 2]" 2
354 1 28 LEU MD2 1 32 GLN HE21 . . 4.960 3.478 2.542 4.221 . 0 0 "[ . 1 . 2]" 2
355 1 13 TYR HA 1 28 LEU MD2 . . 4.080 3.580 3.117 3.933 . 0 0 "[ . 1 . 2]" 2
356 1 15 CYS HB3 1 28 LEU MD2 . . 5.500 5.396 4.919 5.502 0.002 4 0 "[ . 1 . 2]" 2
357 1 22 PHE HB3 1 28 LEU MD2 . . 5.500 5.412 5.138 5.520 0.020 6 0 "[ . 1 . 2]" 2
358 1 28 LEU MD2 1 32 GLN QG . . 4.460 3.943 3.632 4.105 . 0 0 "[ . 1 . 2]" 2
359 1 34 ILE H 1 34 ILE HG13 . . 4.330 3.635 3.480 3.778 . 0 0 "[ . 1 . 2]" 2
360 1 20 LYS H 1 20 LYS HG3 . . 4.770 4.424 4.029 4.617 . 0 0 "[ . 1 . 2]" 2
361 1 11 LYS HA 1 11 LYS HG3 . . 4.060 3.154 2.273 3.807 . 0 0 "[ . 1 . 2]" 2
362 1 39 LYS HA 1 40 PRO HD2 . . 3.440 2.140 1.919 2.389 . 0 0 "[ . 1 . 2]" 2
363 1 39 LYS HA 1 40 PRO HD3 . . 3.440 2.458 2.254 3.210 . 0 0 "[ . 1 . 2]" 2
364 1 12 PRO QD 1 23 SER HA . . 3.730 3.146 2.415 3.746 0.016 19 0 "[ . 1 . 2]" 2
365 1 11 LYS HA 1 12 PRO QD . . 3.080 2.022 1.857 2.260 . 0 0 "[ . 1 . 2]" 2
366 1 11 LYS HB3 1 12 PRO QD . . 4.270 3.005 1.986 4.277 0.007 4 0 "[ . 1 . 2]" 2
367 1 42 GLY QA 1 43 PRO QD . . 3.330 1.985 1.856 2.167 . 0 0 "[ . 1 . 2]" 2
368 1 28 LEU MD1 1 29 SER H . . 4.840 4.206 3.992 4.420 . 0 0 "[ . 1 . 2]" 2
369 1 29 SER H 1 30 VAL MG2 . . 5.280 4.496 4.285 4.735 . 0 0 "[ . 1 . 2]" 2
370 1 22 PHE H 1 28 LEU MD1 . . 4.960 4.724 4.217 4.963 0.003 20 0 "[ . 1 . 2]" 2
371 1 28 LEU MD1 1 32 GLN HE21 . . 4.970 2.860 1.965 3.765 . 0 0 "[ . 1 . 2]" 2
372 1 21 ALA HA 1 28 LEU MD1 . . 4.820 4.546 4.295 4.728 . 0 0 "[ . 1 . 2]" 2
373 1 14 GLU HA 1 28 LEU MD1 . . 4.460 3.886 3.574 4.227 . 0 0 "[ . 1 . 2]" 2
374 1 28 LEU MD1 1 31 HIS HB3 . . 3.880 3.245 2.915 3.604 . 0 0 "[ . 1 . 2]" 2
375 1 15 CYS H 1 28 LEU MD1 . . 3.990 2.862 2.559 3.176 . 0 0 "[ . 1 . 2]" 2
376 1 28 LEU MD1 1 31 HIS HD2 . . 3.350 2.200 1.958 2.421 . 0 0 "[ . 1 . 2]" 2
377 1 15 CYS HA 1 28 LEU MD1 . . 3.310 2.310 1.887 2.757 . 0 0 "[ . 1 . 2]" 2
378 1 15 CYS HB2 1 28 LEU MD1 . . 3.290 2.438 2.239 2.684 . 0 0 "[ . 1 . 2]" 2
379 1 28 LEU MD1 1 32 GLN QG . . 3.340 2.156 1.929 2.449 . 0 0 "[ . 1 . 2]" 2
380 1 28 LEU MD1 1 32 GLN HB3 . . 5.010 4.776 4.456 5.010 0.000 19 0 "[ . 1 . 2]" 2
381 1 30 VAL H 1 30 VAL MG2 . . 3.020 2.237 2.090 2.365 . 0 0 "[ . 1 . 2]" 2
382 1 27 SER HA 1 30 VAL MG2 . . 3.610 3.487 3.210 3.620 0.010 1 0 "[ . 1 . 2]" 2
383 1 26 GLN HA 1 30 VAL MG2 . . 4.450 3.794 3.412 4.337 . 0 0 "[ . 1 . 2]" 2
384 1 29 SER QB 1 30 VAL MG2 . . 3.920 3.065 2.859 3.524 . 0 0 "[ . 1 . 2]" 2
385 1 26 GLN QG 1 30 VAL MG2 . . 4.030 3.044 2.180 4.031 0.001 10 0 "[ . 1 . 2]" 2
386 1 14 GLU HA 1 21 ALA MB . . 3.700 3.361 2.937 3.556 . 0 0 "[ . 1 . 2]" 2
387 1 15 CYS H 1 21 ALA MB . . 4.660 4.500 4.144 4.678 0.018 19 0 "[ . 1 . 2]" 2
388 1 20 LYS HA 1 21 ALA MB . . 3.980 3.781 3.738 3.866 . 0 0 "[ . 1 . 2]" 2
389 1 17 VAL MG1 1 19 GLY H . . 5.500 5.232 4.568 5.555 0.055 8 0 "[ . 1 . 2]" 2
390 1 17 VAL MG1 1 32 GLN QG . . 4.710 4.346 4.030 4.718 0.008 18 0 "[ . 1 . 2]" 2
391 1 17 VAL H 1 17 VAL MG1 . . 4.000 2.866 2.177 3.882 . 0 0 "[ . 1 . 2]" 2
392 1 17 VAL MG1 1 18 CYS H . . 4.230 3.609 2.644 4.111 . 0 0 "[ . 1 . 2]" 2
393 1 17 VAL MG1 1 35 HIS HD2 . . 4.310 3.615 3.105 4.058 . 0 0 "[ . 1 . 2]" 2
394 1 30 VAL MG1 1 31 HIS HA . . 3.840 3.551 3.320 3.772 . 0 0 "[ . 1 . 2]" 2
395 1 30 VAL MG1 1 31 HIS HB2 . . 4.810 4.697 4.526 4.814 0.004 16 0 "[ . 1 . 2]" 2
396 1 10 GLU HA 1 11 LYS QG . . 4.710 3.941 3.170 4.701 . 0 0 "[ . 1 . 2]" 2
397 1 11 LYS HA 1 11 LYS QG . . 3.550 2.513 2.246 2.898 . 0 0 "[ . 1 . 2]" 2
398 1 11 LYS HA 1 12 PRO QG . . 4.530 3.921 3.768 4.088 . 0 0 "[ . 1 . 2]" 2
399 1 11 LYS QG 1 12 PRO QD . . 4.790 3.493 2.404 4.163 . 0 0 "[ . 1 . 2]" 2
400 1 11 LYS QG 1 23 SER HA . . 4.770 2.814 2.033 3.982 . 0 0 "[ . 1 . 2]" 2
401 1 11 LYS QG 1 23 SER QB . . 4.380 3.534 2.724 4.383 0.003 3 0 "[ . 1 . 2]" 2
402 1 11 LYS QD 1 23 SER QB . . 4.560 3.618 2.604 4.489 . 0 0 "[ . 1 . 2]" 2
403 1 12 PRO QB 1 13 TYR H . . 3.980 3.618 3.319 3.770 . 0 0 "[ . 1 . 2]" 2
404 1 12 PRO QB 1 13 TYR QD . . 4.380 3.865 3.528 4.169 . 0 0 "[ . 1 . 2]" 2
405 1 12 PRO QB 1 13 TYR QE . . 4.720 3.772 3.194 4.308 . 0 0 "[ . 1 . 2]" 2
406 1 12 PRO QG 1 13 TYR H . . 4.230 3.065 2.522 3.391 . 0 0 "[ . 1 . 2]" 2
407 1 12 PRO QG 1 13 TYR QD . . 3.880 2.545 1.984 3.340 . 0 0 "[ . 1 . 2]" 2
408 1 12 PRO QG 1 13 TYR QE . . 3.820 2.510 2.293 3.082 . 0 0 "[ . 1 . 2]" 2
409 1 13 TYR QE 1 25 ARG QB . . 4.440 3.184 2.096 4.333 . 0 0 "[ . 1 . 2]" 2
410 1 14 GLU H 1 14 GLU QG . . 4.300 4.139 3.622 4.259 . 0 0 "[ . 1 . 2]" 2
411 1 14 GLU QB 1 19 GLY QA . . 5.340 5.139 4.631 5.405 0.065 19 0 "[ . 1 . 2]" 2
412 1 14 GLU QG 1 19 GLY QA . . 4.220 3.343 2.751 4.079 . 0 0 "[ . 1 . 2]" 2
413 1 15 CYS HB3 1 17 VAL QG . . 4.250 3.759 3.428 4.295 0.045 17 0 "[ . 1 . 2]" 2
414 1 15 CYS HB3 1 19 GLY QA . . 4.560 3.493 3.068 3.809 . 0 0 "[ . 1 . 2]" 2
415 1 16 SER HA 1 17 VAL QG . . 5.440 4.308 4.134 4.377 . 0 0 "[ . 1 . 2]" 2
416 1 16 SER QB 1 17 VAL QG . . 4.460 3.477 3.126 4.031 . 0 0 "[ . 1 . 2]" 2
417 1 17 VAL H 1 17 VAL QG . . 2.980 2.177 1.833 2.858 . 0 0 "[ . 1 . 2]" 2
418 1 17 VAL HA 1 17 VAL QG . . 2.790 2.122 2.023 2.270 . 0 0 "[ . 1 . 2]" 2
419 1 17 VAL QG 1 18 CYS H . . 3.540 2.105 1.798 2.627 . 0 0 "[ . 1 . 2]" 2
420 1 17 VAL QG 1 18 CYS HA . . 4.190 3.671 3.176 4.014 . 0 0 "[ . 1 . 2]" 2
421 1 17 VAL QG 1 18 CYS HB2 . . 4.430 4.309 4.113 4.440 0.010 10 0 "[ . 1 . 2]" 2
422 1 17 VAL QG 1 18 CYS HB3 . . 3.860 3.010 2.738 3.250 . 0 0 "[ . 1 . 2]" 2
423 1 17 VAL QG 1 19 GLY H . . 4.210 3.652 3.347 4.249 0.039 4 0 "[ . 1 . 2]" 2
424 1 17 VAL QG 1 32 GLN QG . . 4.140 2.864 2.659 3.082 . 0 0 "[ . 1 . 2]" 2
425 1 17 VAL QG 1 35 HIS QB . . 3.260 2.819 2.187 3.180 . 0 0 "[ . 1 . 2]" 2
426 1 17 VAL QG 1 35 HIS HD2 . . 3.580 2.265 1.940 2.685 . 0 0 "[ . 1 . 2]" 2
427 1 17 VAL QG 1 35 HIS HE1 . . 3.890 3.404 3.124 3.685 . 0 0 "[ . 1 . 2]" 2
428 1 18 CYS H 1 19 GLY QA . . 4.830 4.031 3.815 4.289 . 0 0 "[ . 1 . 2]" 2
429 1 20 LYS H 1 20 LYS QG . . 4.170 4.045 3.781 4.177 0.007 7 0 "[ . 1 . 2]" 2
430 1 20 LYS HB2 1 20 LYS QE . . 5.090 3.379 2.011 4.049 . 0 0 "[ . 1 . 2]" 2
431 1 20 LYS QE 1 20 LYS QG . . 3.330 2.166 2.027 2.613 . 0 0 "[ . 1 . 2]" 2
432 1 20 LYS QG 1 21 ALA H . . 3.830 1.912 1.807 2.066 . 0 0 "[ . 1 . 2]" 2
433 1 20 LYS QG 1 22 PHE H . . 5.340 5.229 5.019 5.343 0.003 18 0 "[ . 1 . 2]" 2
434 1 20 LYS QG 1 22 PHE HZ . . 4.400 3.015 2.013 3.566 . 0 0 "[ . 1 . 2]" 2
435 1 20 LYS QD 1 22 PHE QE . . 5.340 3.135 2.608 4.172 . 0 0 "[ . 1 . 2]" 2
436 1 20 LYS QD 1 22 PHE HZ . . 3.930 2.247 1.954 3.713 . 0 0 "[ . 1 . 2]" 2
437 1 20 LYS QD 1 31 HIS HE1 . . 3.750 2.700 2.393 3.083 . 0 0 "[ . 1 . 2]" 2
438 1 20 LYS QE 1 31 HIS HE1 . . 5.140 4.041 2.318 5.098 . 0 0 "[ . 1 . 2]" 2
439 1 22 PHE QD 1 27 SER QB . . 3.460 2.550 2.310 2.992 . 0 0 "[ . 1 . 2]" 2
440 1 22 PHE QE 1 27 SER QB . . 4.470 4.068 3.539 4.472 0.002 7 0 "[ . 1 . 2]" 2
441 1 23 SER QB 1 24 HIS H . . 3.880 2.886 2.532 3.807 . 0 0 "[ . 1 . 2]" 2
442 1 23 SER QB 1 24 HIS HD2 . . 4.600 4.116 1.972 4.657 0.057 5 0 "[ . 1 . 2]" 2
443 1 24 HIS H 1 24 HIS QB . . 3.450 2.566 2.292 3.111 . 0 0 "[ . 1 . 2]" 2
444 1 24 HIS H 1 27 SER QB . . 3.920 3.149 2.744 3.564 . 0 0 "[ . 1 . 2]" 2
445 1 24 HIS QB 1 27 SER QB . . 3.940 3.050 2.203 3.785 . 0 0 "[ . 1 . 2]" 2
446 1 24 HIS HE1 1 26 GLN QB . . 4.660 3.826 2.861 4.670 0.010 8 0 "[ . 1 . 2]" 2
447 1 27 SER H 1 27 SER QB . . 3.600 2.226 2.124 2.476 . 0 0 "[ . 1 . 2]" 2
448 1 27 SER QB 1 28 LEU H . . 3.610 2.462 2.156 2.894 . 0 0 "[ . 1 . 2]" 2
449 1 27 SER QB 1 28 LEU HB3 . . 5.340 4.463 4.260 4.675 . 0 0 "[ . 1 . 2]" 2
450 1 27 SER QB 1 28 LEU MD1 . . 5.340 5.106 4.930 5.262 . 0 0 "[ . 1 . 2]" 2
451 1 27 SER QB 1 30 VAL HB . . 5.340 5.033 4.843 5.229 . 0 0 "[ . 1 . 2]" 2
452 1 27 SER QB 1 30 VAL MG2 . . 5.340 5.135 4.960 5.334 . 0 0 "[ . 1 . 2]" 2
453 1 28 LEU HG 1 32 GLN QE . . 5.340 2.831 1.880 3.911 . 0 0 "[ . 1 . 2]" 2
454 1 28 LEU MD1 1 32 GLN QE . . 4.130 2.764 1.956 3.484 . 0 0 "[ . 1 . 2]" 2
455 1 28 LEU MD2 1 32 GLN QE . . 4.260 3.113 2.456 3.583 . 0 0 "[ . 1 . 2]" 2
456 1 29 SER HA 1 32 GLN QE . . 5.340 3.642 1.886 4.827 . 0 0 "[ . 1 . 2]" 2
457 1 30 VAL HA 1 33 ARG QB . . 4.360 3.797 3.153 3.960 . 0 0 "[ . 1 . 2]" 2
458 1 30 VAL HA 1 33 ARG QG . . 3.730 2.433 2.145 3.378 . 0 0 "[ . 1 . 2]" 2
459 1 31 HIS HA 1 33 ARG QG . . 5.340 4.439 3.194 4.911 . 0 0 "[ . 1 . 2]" 2
460 1 31 HIS HE1 1 34 ILE QG . . 4.600 3.699 3.312 4.181 . 0 0 "[ . 1 . 2]" 2
461 1 32 GLN H 1 33 ARG QG . . 4.620 4.299 3.905 4.516 . 0 0 "[ . 1 . 2]" 2
462 1 32 GLN HA 1 34 ILE QG . . 5.290 3.215 3.025 3.400 . 0 0 "[ . 1 . 2]" 2
463 1 33 ARG H 1 33 ARG QB . . 3.120 2.473 2.262 2.591 . 0 0 "[ . 1 . 2]" 2
464 1 33 ARG H 1 33 ARG QG . . 3.040 2.212 1.955 2.610 . 0 0 "[ . 1 . 2]" 2
465 1 33 ARG HA 1 33 ARG QG . . 3.380 2.520 2.258 3.336 . 0 0 "[ . 1 . 2]" 2
466 1 33 ARG QB 1 34 ILE H . . 3.970 2.636 2.431 3.501 . 0 0 "[ . 1 . 2]" 2
467 1 33 ARG QG 1 34 ILE H . . 4.970 3.742 1.862 4.143 . 0 0 "[ . 1 . 2]" 2
468 1 34 ILE H 1 34 ILE QG . . 3.540 2.478 2.285 2.580 . 0 0 "[ . 1 . 2]" 2
469 1 34 ILE QG 1 35 HIS HD2 . . 4.840 3.739 3.484 3.933 . 0 0 "[ . 1 . 2]" 2
470 1 34 ILE QG 1 35 HIS HE1 . . 3.980 2.977 2.798 3.110 . 0 0 "[ . 1 . 2]" 2
471 1 35 HIS H 1 35 HIS QB . . 3.160 2.615 2.571 2.669 . 0 0 "[ . 1 . 2]" 2
472 1 35 HIS QB 1 35 HIS HD2 . . 3.210 2.625 2.624 2.630 . 0 0 "[ . 1 . 2]" 2
473 1 39 LYS HA 1 40 PRO QD . . 3.010 1.987 1.860 2.270 . 0 0 "[ . 1 . 2]" 2
474 1 39 LYS QB 1 40 PRO QD . . 3.940 3.048 2.014 3.797 . 0 0 "[ . 1 . 2]" 2
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