NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
509247 |
2yti   |
10188 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2yti
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 18
_Distance_constraint_stats_list.Viol_total 0.423
_Distance_constraint_stats_list.Viol_max 0.004
_Distance_constraint_stats_list.Viol_rms 0.0004
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0012
_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 0.010 0.003 18 0 "[ . 1 . 2]"
1 18 CYS 0.004 0.001 5 0 "[ . 1 . 2]"
1 31 HIS 0.012 0.004 14 0 "[ . 1 . 2]"
1 35 HIS 0.001 0.000 10 0 "[ . 1 . 2]"
2 1 ZN 0.016 0.004 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 2.363 2.272 2.392 0.002 9 0 "[ . 1 . 2]" 1
2 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.274 2.190 2.345 . 0 0 "[ . 1 . 2]" 1
3 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.076 1.958 2.104 0.004 14 0 "[ . 1 . 2]" 1
4 1 35 HIS NE2 2 1 ZN ZN . . 2.100 2.010 1.900 2.099 0.000 10 0 "[ . 1 . 2]" 1
5 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.279 3.247 3.380 0.003 18 0 "[ . 1 . 2]" 1
6 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.463 3.364 3.509 . 0 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.771 3.559 3.961 0.001 5 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.582 3.321 3.721 0.001 17 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.580 3.370 3.720 0.000 6 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.344 3.319 3.495 0.001 17 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.586 3.328 3.716 . 0 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.454 3.234 3.591 . 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 527
_Distance_constraint_stats_list.Viol_count 160
_Distance_constraint_stats_list.Viol_total 29.058
_Distance_constraint_stats_list.Viol_max 0.122
_Distance_constraint_stats_list.Viol_rms 0.0024
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0091
_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 0.002 0.001 19 0 "[ . 1 . 2]"
1 11 LYS 0.301 0.044 20 0 "[ . 1 . 2]"
1 12 PRO 0.164 0.030 19 0 "[ . 1 . 2]"
1 13 TYR 0.085 0.015 16 0 "[ . 1 . 2]"
1 14 LYS 0.123 0.042 10 0 "[ . 1 . 2]"
1 15 CYS 0.082 0.042 10 0 "[ . 1 . 2]"
1 16 ASN 0.015 0.006 15 0 "[ . 1 . 2]"
1 17 GLU 0.017 0.007 10 0 "[ . 1 . 2]"
1 18 CYS 0.030 0.020 5 0 "[ . 1 . 2]"
1 19 GLY 0.022 0.007 10 0 "[ . 1 . 2]"
1 20 LYS 0.085 0.012 7 0 "[ . 1 . 2]"
1 21 VAL 0.089 0.015 17 0 "[ . 1 . 2]"
1 22 PHE 0.049 0.007 18 0 "[ . 1 . 2]"
1 23 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 GLN 0.093 0.039 6 0 "[ . 1 . 2]"
1 25 ASN 0.008 0.004 16 0 "[ . 1 . 2]"
1 26 SER 0.011 0.008 6 0 "[ . 1 . 2]"
1 27 HIS 0.100 0.039 6 0 "[ . 1 . 2]"
1 28 LEU 0.255 0.036 8 0 "[ . 1 . 2]"
1 29 ALA 0.234 0.036 8 0 "[ . 1 . 2]"
1 30 ARG 0.016 0.007 17 0 "[ . 1 . 2]"
1 31 HIS 0.072 0.056 17 0 "[ . 1 . 2]"
1 32 ARG 0.087 0.056 17 0 "[ . 1 . 2]"
1 33 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ILE 0.006 0.005 14 0 "[ . 1 . 2]"
1 35 HIS 0.011 0.005 14 0 "[ . 1 . 2]"
1 36 THR 0.330 0.122 19 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLU 0.003 0.003 10 0 "[ . 1 . 2]"
1 39 LYS 0.069 0.034 9 0 "[ . 1 . 2]"
1 40 PRO 0.066 0.034 9 0 "[ . 1 . 2]"
1 42 GLY 0.000 0.000 4 0 "[ . 1 . 2]"
1 43 PRO 0.000 0.000 4 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 25 ASN HA 1 28 LEU H . . 4.090 3.469 3.133 3.672 . 0 0 "[ . 1 . 2]" 2
2 1 27 HIS QB 1 28 LEU H . . 3.630 2.701 2.566 2.806 . 0 0 "[ . 1 . 2]" 2
3 1 28 LEU H 1 28 LEU HG . . 4.510 4.178 4.043 4.285 . 0 0 "[ . 1 . 2]" 2
4 1 28 LEU H 1 28 LEU MD2 . . 4.520 4.140 4.062 4.248 . 0 0 "[ . 1 . 2]" 2
5 1 28 LEU H 1 28 LEU MD1 . . 4.890 4.259 4.161 4.327 . 0 0 "[ . 1 . 2]" 2
6 1 27 HIS H 1 28 LEU H . . 3.600 2.767 2.431 2.966 . 0 0 "[ . 1 . 2]" 2
7 1 23 THR H 1 24 GLN H . . 4.570 2.179 1.939 2.777 . 0 0 "[ . 1 . 2]" 2
8 1 22 PHE HB3 1 24 GLN H . . 3.790 2.950 2.649 3.220 . 0 0 "[ . 1 . 2]" 2
9 1 24 GLN H 1 27 HIS QB . . 3.990 2.961 2.620 3.665 . 0 0 "[ . 1 . 2]" 2
10 1 24 GLN H 1 24 GLN HG3 . . 4.990 4.361 3.665 4.644 . 0 0 "[ . 1 . 2]" 2
11 1 22 PHE HB2 1 24 GLN H . . 4.200 3.724 2.988 4.164 . 0 0 "[ . 1 . 2]" 2
12 1 21 VAL HB 1 22 PHE H . . 3.990 3.891 3.699 3.990 0.000 3 0 "[ . 1 . 2]" 2
13 1 14 LYS HA 1 22 PHE H . . 4.250 3.481 3.232 3.709 . 0 0 "[ . 1 . 2]" 2
14 1 24 GLN H 1 28 LEU H . . 4.800 4.624 4.212 4.800 . 0 0 "[ . 1 . 2]" 2
15 1 13 TYR QB 1 22 PHE H . . 4.070 2.841 2.634 3.107 . 0 0 "[ . 1 . 2]" 2
16 1 31 HIS HB3 1 32 ARG H . . 3.580 2.650 2.553 2.772 . 0 0 "[ . 1 . 2]" 2
17 1 31 HIS H 1 32 ARG H . . 3.530 2.739 2.656 2.866 . 0 0 "[ . 1 . 2]" 2
18 1 32 ARG H 1 33 GLY H . . 3.830 2.800 2.744 2.858 . 0 0 "[ . 1 . 2]" 2
19 1 32 ARG H 1 32 ARG QB . . 3.210 2.449 2.310 2.612 . 0 0 "[ . 1 . 2]" 2
20 1 32 ARG H 1 32 ARG HD2 . . 5.240 4.360 3.375 4.924 . 0 0 "[ . 1 . 2]" 2
21 1 27 HIS H 1 27 HIS HD2 . . 3.700 2.615 2.110 3.400 . 0 0 "[ . 1 . 2]" 2
22 1 27 HIS H 1 27 HIS QB . . 3.560 2.576 2.232 2.731 . 0 0 "[ . 1 . 2]" 2
23 1 24 GLN HB3 1 27 HIS H . . 4.490 2.999 2.519 4.486 . 0 0 "[ . 1 . 2]" 2
24 1 14 LYS HA 1 15 CYS H . . 2.990 2.160 2.140 2.252 . 0 0 "[ . 1 . 2]" 2
25 1 14 LYS HB3 1 15 CYS H . . 4.470 4.326 4.105 4.436 . 0 0 "[ . 1 . 2]" 2
26 1 14 LYS HG3 1 15 CYS H . . 3.920 2.789 2.364 3.017 . 0 0 "[ . 1 . 2]" 2
27 1 15 CYS H 1 20 LYS H . . 4.590 3.349 3.165 3.556 . 0 0 "[ . 1 . 2]" 2
28 1 14 LYS HG2 1 15 CYS H . . 4.000 3.595 2.954 4.000 . 0 0 "[ . 1 . 2]" 2
29 1 15 CYS H 1 21 VAL MG2 . . 4.440 4.130 3.942 4.356 . 0 0 "[ . 1 . 2]" 2
30 1 16 ASN HA 1 18 CYS H . . 4.950 4.603 4.319 4.811 . 0 0 "[ . 1 . 2]" 2
31 1 15 CYS HB3 1 18 CYS H . . 4.040 3.533 3.074 3.871 . 0 0 "[ . 1 . 2]" 2
32 1 17 GLU HG2 1 18 CYS H . . 5.440 4.555 4.030 5.070 . 0 0 "[ . 1 . 2]" 2
33 1 17 GLU HG3 1 18 CYS H . . 5.440 4.740 4.546 4.932 . 0 0 "[ . 1 . 2]" 2
34 1 17 GLU H 1 18 CYS H . . 3.250 2.765 2.007 3.007 . 0 0 "[ . 1 . 2]" 2
35 1 18 CYS H 1 19 GLY H . . 2.920 2.157 1.962 2.254 . 0 0 "[ . 1 . 2]" 2
36 1 18 CYS H 1 19 GLY HA2 . . 4.650 4.300 4.156 4.410 . 0 0 "[ . 1 . 2]" 2
37 1 17 GLU QB 1 18 CYS H . . 3.360 2.366 2.203 2.579 . 0 0 "[ . 1 . 2]" 2
38 1 29 ALA H 1 30 ARG H . . 3.590 3.002 2.915 3.121 . 0 0 "[ . 1 . 2]" 2
39 1 28 LEU H 1 29 ALA H . . 3.410 2.725 2.590 2.854 . 0 0 "[ . 1 . 2]" 2
40 1 28 LEU HB3 1 29 ALA H . . 3.510 2.343 2.194 2.602 . 0 0 "[ . 1 . 2]" 2
41 1 28 LEU HG 1 29 ALA H . . 4.340 2.606 2.487 2.821 . 0 0 "[ . 1 . 2]" 2
42 1 28 LEU MD2 1 29 ALA H . . 4.720 3.566 3.371 3.738 . 0 0 "[ . 1 . 2]" 2
43 1 28 LEU MD1 1 29 ALA H . . 5.160 3.859 3.683 4.011 . 0 0 "[ . 1 . 2]" 2
44 1 17 GLU H 1 17 GLU QB . . 3.070 2.365 2.179 2.588 . 0 0 "[ . 1 . 2]" 2
45 1 17 GLU H 1 17 GLU HG2 . . 4.220 3.005 1.891 4.152 . 0 0 "[ . 1 . 2]" 2
46 1 10 GLU H 1 10 GLU HG2 . . 5.260 3.627 1.988 4.753 . 0 0 "[ . 1 . 2]" 2
47 1 10 GLU H 1 10 GLU HG3 . . 5.260 3.792 2.619 4.752 . 0 0 "[ . 1 . 2]" 2
48 1 15 CYS H 1 19 GLY H . . 4.880 4.445 3.919 4.661 . 0 0 "[ . 1 . 2]" 2
49 1 14 LYS HG3 1 19 GLY H . . 5.020 4.809 4.431 5.017 . 0 0 "[ . 1 . 2]" 2
50 1 16 ASN HA 1 19 GLY H . . 4.560 4.392 4.179 4.566 0.006 9 0 "[ . 1 . 2]" 2
51 1 18 CYS HB3 1 19 GLY H . . 4.020 3.867 3.812 4.016 . 0 0 "[ . 1 . 2]" 2
52 1 17 GLU QB 1 19 GLY H . . 4.630 4.236 4.127 4.370 . 0 0 "[ . 1 . 2]" 2
53 1 17 GLU H 1 19 GLY H . . 4.290 4.047 3.062 4.297 0.007 10 0 "[ . 1 . 2]" 2
54 1 13 TYR H 1 22 PHE H . . 4.350 4.170 3.875 4.351 0.001 5 0 "[ . 1 . 2]" 2
55 1 12 PRO HA 1 13 TYR H . . 3.480 3.359 3.290 3.448 . 0 0 "[ . 1 . 2]" 2
56 1 13 TYR H 1 13 TYR QB . . 3.320 2.547 2.391 2.733 . 0 0 "[ . 1 . 2]" 2
57 1 27 HIS HA 1 31 HIS H . . 4.830 4.384 4.079 4.688 . 0 0 "[ . 1 . 2]" 2
58 1 31 HIS H 1 32 ARG QG . . 4.840 4.431 3.965 4.773 . 0 0 "[ . 1 . 2]" 2
59 1 31 HIS H 1 31 HIS HB3 . . 3.000 2.210 2.185 2.236 . 0 0 "[ . 1 . 2]" 2
60 1 34 ILE H 1 34 ILE HG13 . . 4.290 3.497 3.357 3.645 . 0 0 "[ . 1 . 2]" 2
61 1 32 ARG QB 1 33 GLY H . . 4.280 3.005 2.878 3.060 . 0 0 "[ . 1 . 2]" 2
62 1 34 ILE H 1 34 ILE HB . . 3.740 3.603 3.587 3.634 . 0 0 "[ . 1 . 2]" 2
63 1 13 TYR HA 1 14 LYS H . . 3.020 2.523 2.140 2.992 . 0 0 "[ . 1 . 2]" 2
64 1 13 TYR QB 1 14 LYS H . . 4.020 3.737 3.257 3.911 . 0 0 "[ . 1 . 2]" 2
65 1 14 LYS H 1 14 LYS HB3 . . 3.630 2.450 2.262 2.764 . 0 0 "[ . 1 . 2]" 2
66 1 14 LYS H 1 28 LEU MD2 . . 3.930 3.574 2.810 3.932 0.002 5 0 "[ . 1 . 2]" 2
67 1 13 TYR QD 1 14 LYS H . . 4.780 4.690 4.356 4.795 0.015 16 0 "[ . 1 . 2]" 2
68 1 13 TYR H 1 14 LYS H . . 4.450 3.433 2.350 4.334 . 0 0 "[ . 1 . 2]" 2
69 1 35 HIS H 1 35 HIS HB3 . . 3.750 3.646 3.620 3.692 . 0 0 "[ . 1 . 2]" 2
70 1 20 LYS HG3 1 21 VAL H . . 4.290 2.855 2.498 4.299 0.009 7 0 "[ . 1 . 2]" 2
71 1 39 LYS H 1 39 LYS QG . . 4.900 2.750 1.891 4.229 . 0 0 "[ . 1 . 2]" 2
72 1 38 GLU HA 1 39 LYS H . . 3.350 2.379 2.139 3.353 0.003 10 0 "[ . 1 . 2]" 2
73 1 11 LYS H 1 11 LYS HG2 . . 5.150 3.778 1.955 4.678 . 0 0 "[ . 1 . 2]" 2
74 1 11 LYS H 1 11 LYS HG3 . . 5.150 3.926 2.867 4.531 . 0 0 "[ . 1 . 2]" 2
75 1 10 GLU HA 1 11 LYS H . . 3.360 2.307 2.145 2.745 . 0 0 "[ . 1 . 2]" 2
76 1 11 LYS H 1 11 LYS QB . . 3.890 2.443 2.134 3.082 . 0 0 "[ . 1 . 2]" 2
77 1 30 ARG H 1 30 ARG QD . . 4.340 3.902 3.478 4.148 . 0 0 "[ . 1 . 2]" 2
78 1 20 LYS H 1 21 VAL H . . 4.780 4.573 4.502 4.606 . 0 0 "[ . 1 . 2]" 2
79 1 20 LYS H 1 20 LYS HB2 . . 3.640 2.311 2.179 2.387 . 0 0 "[ . 1 . 2]" 2
80 1 19 GLY H 1 20 LYS H . . 3.830 1.948 1.852 2.057 . 0 0 "[ . 1 . 2]" 2
81 1 20 LYS H 1 20 LYS HG2 . . 4.660 4.570 4.169 4.659 . 0 0 "[ . 1 . 2]" 2
82 1 36 THR H 1 36 THR MG . . 4.580 2.452 1.867 3.062 . 0 0 "[ . 1 . 2]" 2
83 1 32 ARG QB 1 35 HIS HD2 . . 3.990 3.490 3.123 3.846 . 0 0 "[ . 1 . 2]" 2
84 1 34 ILE HG12 1 35 HIS HD2 . . 5.240 3.511 3.216 3.749 . 0 0 "[ . 1 . 2]" 2
85 1 32 ARG H 1 35 HIS HD2 . . 5.440 4.693 4.624 4.788 . 0 0 "[ . 1 . 2]" 2
86 1 35 HIS HB3 1 35 HIS HD2 . . 3.770 3.695 3.649 3.751 . 0 0 "[ . 1 . 2]" 2
87 1 17 GLU QB 1 35 HIS HD2 . . 3.900 2.661 2.390 2.942 . 0 0 "[ . 1 . 2]" 2
88 1 35 HIS H 1 35 HIS HD2 . . 4.680 3.354 3.155 3.572 . 0 0 "[ . 1 . 2]" 2
89 1 15 CYS H 1 31 HIS HD2 . . 5.030 4.756 4.544 5.016 . 0 0 "[ . 1 . 2]" 2
90 1 31 HIS HD2 1 32 ARG H . . 4.210 3.077 2.817 3.344 . 0 0 "[ . 1 . 2]" 2
91 1 31 HIS H 1 31 HIS HD2 . . 4.810 4.614 4.527 4.709 . 0 0 "[ . 1 . 2]" 2
92 1 22 PHE HZ 1 31 HIS HD2 . . 4.660 3.363 2.640 3.829 . 0 0 "[ . 1 . 2]" 2
93 1 15 CYS HA 1 31 HIS HD2 . . 4.870 4.416 4.124 4.636 . 0 0 "[ . 1 . 2]" 2
94 1 31 HIS HA 1 31 HIS HD2 . . 4.980 4.707 4.584 4.793 . 0 0 "[ . 1 . 2]" 2
95 1 31 HIS HB3 1 31 HIS HD2 . . 3.460 2.740 2.704 2.786 . 0 0 "[ . 1 . 2]" 2
96 1 15 CYS HB2 1 31 HIS HD2 . . 3.180 2.374 2.109 2.526 . 0 0 "[ . 1 . 2]" 2
97 1 31 HIS HD2 1 32 ARG QG . . 3.760 2.703 2.518 2.998 . 0 0 "[ . 1 . 2]" 2
98 1 13 TYR H 1 13 TYR QE . . 5.040 4.543 4.198 4.898 . 0 0 "[ . 1 . 2]" 2
99 1 13 TYR QE 1 24 GLN HA . . 4.310 4.013 3.452 4.311 0.001 5 0 "[ . 1 . 2]" 2
100 1 13 TYR QE 1 25 ASN HA . . 4.180 2.955 2.329 3.691 . 0 0 "[ . 1 . 2]" 2
101 1 13 TYR QE 1 25 ASN HB2 . . 4.390 2.681 1.996 3.791 . 0 0 "[ . 1 . 2]" 2
102 1 13 TYR QE 1 25 ASN HB3 . . 4.390 3.043 1.998 4.172 . 0 0 "[ . 1 . 2]" 2
103 1 12 PRO HB3 1 13 TYR QE . . 4.940 4.847 4.550 4.942 0.002 7 0 "[ . 1 . 2]" 2
104 1 12 PRO HG2 1 13 TYR QE . . 4.740 2.285 1.999 2.791 . 0 0 "[ . 1 . 2]" 2
105 1 12 PRO HG3 1 13 TYR QE . . 4.740 3.289 3.085 3.886 . 0 0 "[ . 1 . 2]" 2
106 1 13 TYR QE 1 28 LEU MD2 . . 4.630 4.215 3.892 4.525 . 0 0 "[ . 1 . 2]" 2
107 1 24 GLN HG2 1 27 HIS HD2 . . 5.500 4.443 2.865 5.495 . 0 0 "[ . 1 . 2]" 2
108 1 27 HIS HA 1 27 HIS HD2 . . 3.410 2.579 2.360 2.817 . 0 0 "[ . 1 . 2]" 2
109 1 26 SER QB 1 27 HIS HD2 . . 4.560 2.927 2.307 3.736 . 0 0 "[ . 1 . 2]" 2
110 1 27 HIS HD2 1 30 ARG QB . . 5.380 5.214 5.069 5.376 . 0 0 "[ . 1 . 2]" 2
111 1 18 CYS HB2 1 35 HIS HE1 . . 3.820 3.749 3.474 3.824 0.004 18 0 "[ . 1 . 2]" 2
112 1 18 CYS HB3 1 35 HIS HE1 . . 2.970 2.120 1.999 2.290 . 0 0 "[ . 1 . 2]" 2
113 1 31 HIS HE1 1 34 ILE MG . . 4.160 4.046 3.807 4.160 . 16 0 "[ . 1 . 2]" 2
114 1 22 PHE HZ 1 31 HIS HE1 . . 4.490 3.924 3.723 4.335 . 0 0 "[ . 1 . 2]" 2
115 1 20 LYS HD2 1 31 HIS HE1 . . 4.070 3.120 2.008 3.616 . 0 0 "[ . 1 . 2]" 2
116 1 31 HIS HE1 1 34 ILE MD . . 3.220 2.051 1.930 2.253 . 0 0 "[ . 1 . 2]" 2
117 1 13 TYR H 1 13 TYR QD . . 3.520 2.440 1.907 2.992 . 0 0 "[ . 1 . 2]" 2
118 1 13 TYR HA 1 13 TYR QD . . 3.340 3.027 2.780 3.204 . 0 0 "[ . 1 . 2]" 2
119 1 13 TYR QD 1 28 LEU HB3 . . 4.330 3.359 2.753 4.220 . 0 0 "[ . 1 . 2]" 2
120 1 12 PRO HB2 1 13 TYR QD . . 4.350 3.739 2.723 4.042 . 0 0 "[ . 1 . 2]" 2
121 1 13 TYR QD 1 28 LEU HB2 . . 4.510 3.892 3.425 4.479 . 0 0 "[ . 1 . 2]" 2
122 1 13 TYR QD 1 28 LEU MD2 . . 3.360 2.425 1.966 2.970 . 0 0 "[ . 1 . 2]" 2
123 1 22 PHE QD 1 28 LEU HB3 . . 4.170 4.111 3.970 4.173 0.003 17 0 "[ . 1 . 2]" 2
124 1 15 CYS H 1 22 PHE QD . . 4.610 3.703 3.416 4.236 . 0 0 "[ . 1 . 2]" 2
125 1 22 PHE H 1 22 PHE QD . . 3.350 2.942 2.504 3.322 . 0 0 "[ . 1 . 2]" 2
126 1 14 LYS HA 1 22 PHE QD . . 4.360 3.549 3.020 3.886 . 0 0 "[ . 1 . 2]" 2
127 1 22 PHE HA 1 22 PHE QD . . 4.150 2.989 2.835 3.182 . 0 0 "[ . 1 . 2]" 2
128 1 22 PHE QD 1 27 HIS HA . . 4.860 4.563 4.303 4.861 0.001 4 0 "[ . 1 . 2]" 2
129 1 22 PHE QD 1 27 HIS QB . . 3.180 2.426 2.139 2.831 . 0 0 "[ . 1 . 2]" 2
130 1 13 TYR QB 1 22 PHE QD . . 3.690 3.387 3.027 3.653 . 0 0 "[ . 1 . 2]" 2
131 1 22 PHE QD 1 28 LEU HG . . 5.120 4.724 4.518 4.965 . 0 0 "[ . 1 . 2]" 2
132 1 22 PHE QD 1 28 LEU HB2 . . 3.580 2.436 2.279 2.551 . 0 0 "[ . 1 . 2]" 2
133 1 22 PHE QD 1 28 LEU MD1 . . 3.220 2.351 1.988 2.734 . 0 0 "[ . 1 . 2]" 2
134 1 21 VAL MG1 1 22 PHE QD . . 4.460 4.281 4.106 4.447 . 0 0 "[ . 1 . 2]" 2
135 1 15 CYS H 1 22 PHE QE . . 4.220 3.314 2.490 3.945 . 0 0 "[ . 1 . 2]" 2
136 1 22 PHE QE 1 28 LEU HA . . 3.930 3.230 3.053 3.404 . 0 0 "[ . 1 . 2]" 2
137 1 22 PHE QE 1 31 HIS HB3 . . 4.280 3.285 3.001 3.509 . 0 0 "[ . 1 . 2]" 2
138 1 22 PHE QE 1 31 HIS HB2 . . 3.800 2.971 2.830 3.129 . 0 0 "[ . 1 . 2]" 2
139 1 20 LYS HD2 1 22 PHE QE . . 4.880 4.594 4.101 4.842 . 0 0 "[ . 1 . 2]" 2
140 1 20 LYS HB3 1 22 PHE QE . . 3.970 2.412 1.999 3.189 . 0 0 "[ . 1 . 2]" 2
141 1 22 PHE QE 1 28 LEU MD1 . . 3.380 2.404 2.102 2.682 . 0 0 "[ . 1 . 2]" 2
142 1 22 PHE H 1 22 PHE QE . . 5.310 4.870 4.464 5.193 . 0 0 "[ . 1 . 2]" 2
143 1 20 LYS H 1 22 PHE QE . . 4.780 4.412 3.973 4.698 . 0 0 "[ . 1 . 2]" 2
144 1 14 LYS HA 1 22 PHE QE . . 5.080 4.439 3.806 4.935 . 0 0 "[ . 1 . 2]" 2
145 1 15 CYS HB3 1 19 GLY HA3 . . 5.050 4.917 4.835 5.020 . 0 0 "[ . 1 . 2]" 2
146 1 14 LYS QD 1 19 GLY HA3 . . 5.300 5.013 4.230 5.300 . 0 0 "[ . 1 . 2]" 2
147 1 19 GLY H 1 19 GLY HA2 . . 2.950 2.474 2.419 2.506 . 0 0 "[ . 1 . 2]" 2
148 1 15 CYS HB3 1 19 GLY HA2 . . 4.680 3.797 3.629 4.056 . 0 0 "[ . 1 . 2]" 2
149 1 14 LYS QD 1 19 GLY HA2 . . 4.400 4.206 3.140 4.398 . 0 0 "[ . 1 . 2]" 2
150 1 14 LYS HG3 1 19 GLY HA2 . . 3.890 3.192 2.922 3.337 . 0 0 "[ . 1 . 2]" 2
151 1 14 LYS HG3 1 19 GLY HA3 . . 4.600 4.481 4.270 4.597 . 0 0 "[ . 1 . 2]" 2
152 1 14 LYS QE 1 19 GLY HA2 . . 3.660 2.595 2.165 3.311 . 0 0 "[ . 1 . 2]" 2
153 1 29 ALA H 1 29 ALA MB . . 2.870 2.111 2.024 2.244 . 0 0 "[ . 1 . 2]" 2
154 1 29 ALA MB 1 30 ARG H . . 3.200 2.437 2.212 2.617 . 0 0 "[ . 1 . 2]" 2
155 1 28 LEU H 1 29 ALA MB . . 4.550 4.173 4.066 4.281 . 0 0 "[ . 1 . 2]" 2
156 1 29 ALA MB 1 31 HIS H . . 4.610 4.394 4.216 4.486 . 0 0 "[ . 1 . 2]" 2
157 1 42 GLY HA2 1 43 PRO QD . . 3.420 2.275 1.937 3.328 . 0 0 "[ . 1 . 2]" 2
158 1 34 ILE H 1 34 ILE MG . . 3.290 1.949 1.873 2.130 . 0 0 "[ . 1 . 2]" 2
159 1 34 ILE MG 1 35 HIS H . . 4.290 3.828 3.774 3.918 . 0 0 "[ . 1 . 2]" 2
160 1 34 ILE MG 1 35 HIS HD2 . . 5.340 5.237 5.011 5.341 0.001 14 0 "[ . 1 . 2]" 2
161 1 31 HIS HA 1 34 ILE MG . . 4.060 2.979 2.726 3.134 . 0 0 "[ . 1 . 2]" 2
162 1 22 PHE H 1 22 PHE HB3 . . 4.100 3.909 3.862 3.956 . 0 0 "[ . 1 . 2]" 2
163 1 22 PHE HB3 1 28 LEU MD2 . . 5.500 5.249 5.004 5.495 . 0 0 "[ . 1 . 2]" 2
164 1 22 PHE HB3 1 28 LEU MD1 . . 5.500 4.956 4.595 5.195 . 0 0 "[ . 1 . 2]" 2
165 1 13 TYR QB 1 22 PHE HB3 . . 4.280 3.934 3.502 4.220 . 0 0 "[ . 1 . 2]" 2
166 1 22 PHE HB3 1 28 LEU HB3 . . 5.080 4.598 4.329 4.860 . 0 0 "[ . 1 . 2]" 2
167 1 22 PHE HB3 1 28 LEU HB2 . . 4.150 3.661 3.332 3.934 . 0 0 "[ . 1 . 2]" 2
168 1 28 LEU HG 1 32 ARG HD2 . . 4.630 3.462 2.333 4.643 0.013 17 0 "[ . 1 . 2]" 2
169 1 32 ARG H 1 32 ARG HD3 . . 5.240 4.113 3.415 4.809 . 0 0 "[ . 1 . 2]" 2
170 1 28 LEU HG 1 32 ARG HD3 . . 4.630 3.595 2.747 4.493 . 0 0 "[ . 1 . 2]" 2
171 1 28 LEU MD1 1 32 ARG HD3 . . 4.010 3.313 2.374 3.904 . 0 0 "[ . 1 . 2]" 2
172 1 22 PHE H 1 22 PHE HB2 . . 3.630 2.889 2.788 2.982 . 0 0 "[ . 1 . 2]" 2
173 1 22 PHE HB2 1 28 LEU HB2 . . 3.780 2.396 2.243 2.610 . 0 0 "[ . 1 . 2]" 2
174 1 21 VAL MG1 1 22 PHE HB2 . . 4.990 4.440 4.284 4.627 . 0 0 "[ . 1 . 2]" 2
175 1 31 HIS HB3 1 34 ILE MG . . 5.430 5.099 4.810 5.237 . 0 0 "[ . 1 . 2]" 2
176 1 22 PHE HB3 1 28 LEU H . . 4.160 3.792 3.546 4.010 . 0 0 "[ . 1 . 2]" 2
177 1 27 HIS HD2 1 30 ARG QD . . 5.020 3.397 3.083 4.072 . 0 0 "[ . 1 . 2]" 2
178 1 27 HIS HA 1 30 ARG QD . . 4.290 2.278 1.942 2.979 . 0 0 "[ . 1 . 2]" 2
179 1 30 ARG HA 1 30 ARG QD . . 4.660 4.396 4.200 4.573 . 0 0 "[ . 1 . 2]" 2
180 1 30 ARG QB 1 30 ARG QD . . 3.110 2.217 2.070 2.373 . 0 0 "[ . 1 . 2]" 2
181 1 29 ALA MB 1 30 ARG QD . . 5.500 5.282 4.789 5.502 0.002 5 0 "[ . 1 . 2]" 2
182 1 13 TYR H 1 22 PHE HB2 . . 5.500 5.439 5.286 5.507 0.007 18 0 "[ . 1 . 2]" 2
183 1 22 PHE HB2 1 28 LEU H . . 3.990 3.767 3.469 3.988 . 0 0 "[ . 1 . 2]" 2
184 1 22 PHE HB2 1 23 THR HA . . 5.000 4.746 4.595 4.904 . 0 0 "[ . 1 . 2]" 2
185 1 22 PHE HB2 1 27 HIS QB . . 3.740 3.455 3.040 3.700 . 0 0 "[ . 1 . 2]" 2
186 1 13 TYR QB 1 22 PHE HB2 . . 3.350 2.578 2.228 2.854 . 0 0 "[ . 1 . 2]" 2
187 1 22 PHE HB2 1 28 LEU MD2 . . 4.550 3.910 3.686 4.142 . 0 0 "[ . 1 . 2]" 2
188 1 22 PHE HB2 1 28 LEU MD1 . . 4.900 3.880 3.526 4.261 . 0 0 "[ . 1 . 2]" 2
189 1 11 LYS HA 1 11 LYS QE . . 4.160 3.711 1.981 4.176 0.016 19 0 "[ . 1 . 2]" 2
190 1 14 LYS QE 1 19 GLY H . . 5.180 4.738 4.463 5.185 0.005 10 0 "[ . 1 . 2]" 2
191 1 14 LYS QE 1 19 GLY HA3 . . 3.870 3.125 2.754 3.797 . 0 0 "[ . 1 . 2]" 2
192 1 14 LYS QE 1 14 LYS HG3 . . 3.540 2.354 2.071 2.589 . 0 0 "[ . 1 . 2]" 2
193 1 11 LYS QE 1 21 VAL MG1 . . 4.310 3.580 1.759 4.325 0.015 17 0 "[ . 1 . 2]" 2
194 1 34 ILE MD 1 35 HIS H . . 4.990 4.005 3.854 4.261 . 0 0 "[ . 1 . 2]" 2
195 1 34 ILE H 1 34 ILE MD . . 4.120 3.787 3.606 3.906 . 0 0 "[ . 1 . 2]" 2
196 1 34 ILE MD 1 35 HIS HD2 . . 5.340 4.054 3.744 4.454 . 0 0 "[ . 1 . 2]" 2
197 1 31 HIS HB3 1 34 ILE MD . . 5.500 5.323 5.029 5.469 . 0 0 "[ . 1 . 2]" 2
198 1 34 ILE MD 1 35 HIS HB3 . . 5.500 5.395 5.264 5.505 0.005 14 0 "[ . 1 . 2]" 2
199 1 34 ILE MD 1 34 ILE MG . . 3.030 2.063 1.906 2.263 . 0 0 "[ . 1 . 2]" 2
200 1 28 LEU H 1 28 LEU HB3 . . 3.230 2.217 2.148 2.272 . 0 0 "[ . 1 . 2]" 2
201 1 28 LEU HB3 1 29 ALA HA . . 4.790 4.526 4.400 4.698 . 0 0 "[ . 1 . 2]" 2
202 1 13 TYR QB 1 28 LEU HB3 . . 3.780 3.280 3.114 3.627 . 0 0 "[ . 1 . 2]" 2
203 1 22 PHE HB2 1 28 LEU HB3 . . 4.350 3.646 3.491 3.902 . 0 0 "[ . 1 . 2]" 2
204 1 28 LEU HB3 1 28 LEU MD2 . . 3.140 2.241 2.161 2.395 . 0 0 "[ . 1 . 2]" 2
205 1 28 LEU H 1 28 LEU HB2 . . 3.400 2.926 2.791 3.036 . 0 0 "[ . 1 . 2]" 2
206 1 28 LEU HB2 1 29 ALA H . . 4.070 3.758 3.654 3.920 . 0 0 "[ . 1 . 2]" 2
207 1 13 TYR QB 1 28 LEU HB2 . . 3.550 2.690 2.512 2.961 . 0 0 "[ . 1 . 2]" 2
208 1 28 LEU HB2 1 28 LEU MD2 . . 3.370 2.420 2.286 2.515 . 0 0 "[ . 1 . 2]" 2
209 1 28 LEU HB2 1 28 LEU MD1 . . 3.600 2.295 2.183 2.451 . 0 0 "[ . 1 . 2]" 2
210 1 16 ASN QB 1 17 GLU H . . 3.710 3.017 2.752 3.716 0.006 15 0 "[ . 1 . 2]" 2
211 1 34 ILE HB 1 35 HIS H . . 4.480 4.046 3.930 4.199 . 0 0 "[ . 1 . 2]" 2
212 1 34 ILE HB 1 34 ILE MD . . 3.070 2.337 2.223 2.452 . 0 0 "[ . 1 . 2]" 2
213 1 17 GLU HG2 1 35 HIS HB2 . . 4.860 3.790 2.106 4.860 0.000 3 0 "[ . 1 . 2]" 2
214 1 17 GLU HA 1 17 GLU HG3 . . 4.030 3.257 2.283 3.829 . 0 0 "[ . 1 . 2]" 2
215 1 17 GLU HG3 1 35 HIS HB2 . . 4.860 3.256 2.352 4.720 . 0 0 "[ . 1 . 2]" 2
216 1 17 GLU H 1 17 GLU HG3 . . 4.220 3.601 2.926 4.057 . 0 0 "[ . 1 . 2]" 2
217 1 14 LYS HB2 1 14 LYS QE . . 4.600 3.783 2.345 4.047 . 0 0 "[ . 1 . 2]" 2
218 1 14 LYS HB2 1 15 CYS H . . 4.470 4.055 3.775 4.177 . 0 0 "[ . 1 . 2]" 2
219 1 14 LYS H 1 14 LYS HB2 . . 3.630 3.201 2.932 3.499 . 0 0 "[ . 1 . 2]" 2
220 1 14 LYS HB2 1 21 VAL MG2 . . 3.890 2.181 1.978 2.361 . 0 0 "[ . 1 . 2]" 2
221 1 14 LYS HB3 1 14 LYS QE . . 4.600 4.048 3.487 4.322 . 0 0 "[ . 1 . 2]" 2
222 1 14 LYS HB3 1 21 VAL MG2 . . 3.890 3.770 3.572 3.890 0.000 18 0 "[ . 1 . 2]" 2
223 1 12 PRO HA 1 13 TYR QB . . 5.500 5.412 5.282 5.490 . 0 0 "[ . 1 . 2]" 2
224 1 12 PRO HA 1 13 TYR QD . . 5.010 4.713 4.047 5.019 0.009 18 0 "[ . 1 . 2]" 2
225 1 34 ILE HA 1 34 ILE HB . . 2.840 2.378 2.356 2.399 . 0 0 "[ . 1 . 2]" 2
226 1 34 ILE HA 1 34 ILE HG12 . . 4.030 3.790 3.726 3.838 . 0 0 "[ . 1 . 2]" 2
227 1 34 ILE HA 1 34 ILE MD . . 4.270 4.154 4.128 4.176 . 0 0 "[ . 1 . 2]" 2
228 1 34 ILE HA 1 34 ILE MG . . 3.040 2.453 2.372 2.515 . 0 0 "[ . 1 . 2]" 2
229 1 26 SER QB 1 29 ALA MB . . 4.730 4.457 4.068 4.727 . 0 0 "[ . 1 . 2]" 2
230 1 21 VAL H 1 21 VAL HB . . 3.240 2.727 2.614 2.865 . 0 0 "[ . 1 . 2]" 2
231 1 20 LYS HA 1 21 VAL HB . . 4.750 4.556 4.480 4.659 . 0 0 "[ . 1 . 2]" 2
232 1 14 LYS HA 1 21 VAL HB . . 5.140 4.980 4.818 5.134 . 0 0 "[ . 1 . 2]" 2
233 1 20 LYS HB2 1 21 VAL H . . 4.080 3.869 3.517 4.022 . 0 0 "[ . 1 . 2]" 2
234 1 20 LYS HB2 1 22 PHE QE . . 3.970 3.712 3.054 3.975 0.005 9 0 "[ . 1 . 2]" 2
235 1 20 LYS HB2 1 22 PHE HZ . . 4.340 3.814 2.909 4.340 . 0 0 "[ . 1 . 2]" 2
236 1 20 LYS H 1 20 LYS HB3 . . 3.640 2.930 2.807 3.480 . 0 0 "[ . 1 . 2]" 2
237 1 20 LYS HB3 1 21 VAL H . . 4.080 2.971 2.000 3.328 . 0 0 "[ . 1 . 2]" 2
238 1 20 LYS HB3 1 22 PHE HZ . . 4.340 2.983 2.337 3.405 . 0 0 "[ . 1 . 2]" 2
239 1 26 SER HA 1 27 HIS HD2 . . 5.500 5.121 4.634 5.438 . 0 0 "[ . 1 . 2]" 2
240 1 26 SER HA 1 28 LEU H . . 5.500 4.162 3.986 4.409 . 0 0 "[ . 1 . 2]" 2
241 1 26 SER HA 1 29 ALA H . . 4.060 3.763 3.456 4.063 0.003 11 0 "[ . 1 . 2]" 2
242 1 26 SER HA 1 30 ARG H . . 4.800 3.580 3.372 4.130 . 0 0 "[ . 1 . 2]" 2
243 1 26 SER HA 1 29 ALA MB . . 3.030 2.835 2.525 3.038 0.008 6 0 "[ . 1 . 2]" 2
244 1 24 GLN HG3 1 27 HIS HD2 . . 5.500 4.785 2.755 5.318 . 0 0 "[ . 1 . 2]" 2
245 1 24 GLN H 1 24 GLN HG2 . . 4.990 4.204 2.164 4.841 . 0 0 "[ . 1 . 2]" 2
246 1 24 GLN HG2 1 27 HIS H . . 5.320 3.690 1.892 4.900 . 0 0 "[ . 1 . 2]" 2
247 1 24 GLN HG3 1 27 HIS H . . 5.320 3.493 2.058 4.301 . 0 0 "[ . 1 . 2]" 2
248 1 11 LYS QB 1 21 VAL MG1 . . 3.680 1.959 1.796 2.452 . 0 0 "[ . 1 . 2]" 2
249 1 11 LYS QB 1 22 PHE H . . 5.220 3.528 3.047 4.567 . 0 0 "[ . 1 . 2]" 2
250 1 32 ARG HA 1 34 ILE H . . 4.410 3.896 3.449 4.172 . 0 0 "[ . 1 . 2]" 2
251 1 32 ARG HA 1 35 HIS H . . 4.560 3.523 3.321 3.798 . 0 0 "[ . 1 . 2]" 2
252 1 31 HIS HD2 1 32 ARG HA . . 3.670 3.307 3.060 3.648 . 0 0 "[ . 1 . 2]" 2
253 1 32 ARG HA 1 35 HIS HD2 . . 3.340 2.027 1.999 2.103 . 0 0 "[ . 1 . 2]" 2
254 1 32 ARG HA 1 35 HIS HB2 . . 4.070 3.753 3.477 4.070 0.000 14 0 "[ . 1 . 2]" 2
255 1 32 ARG HA 1 32 ARG QG . . 3.380 2.405 2.214 2.766 . 0 0 "[ . 1 . 2]" 2
256 1 32 ARG HA 1 34 ILE HG12 . . 4.620 3.420 3.242 3.580 . 0 0 "[ . 1 . 2]" 2
257 1 32 ARG HA 1 34 ILE MG . . 4.790 4.675 4.544 4.768 . 0 0 "[ . 1 . 2]" 2
258 1 39 LYS HB2 1 40 PRO HD2 . . 4.970 3.136 2.146 4.016 . 0 0 "[ . 1 . 2]" 2
259 1 39 LYS HB3 1 40 PRO HD3 . . 4.970 4.018 2.407 5.004 0.034 9 0 "[ . 1 . 2]" 2
260 1 18 CYS HB2 1 19 GLY H . . 4.630 3.564 3.416 3.743 . 0 0 "[ . 1 . 2]" 2
261 1 18 CYS H 1 18 CYS HB2 . . 3.730 3.706 3.674 3.750 0.020 5 0 "[ . 1 . 2]" 2
262 1 18 CYS HA 1 18 CYS HB2 . . 2.890 2.477 2.446 2.518 . 0 0 "[ . 1 . 2]" 2
263 1 17 GLU QB 1 18 CYS HB2 . . 5.090 4.965 4.922 5.039 . 0 0 "[ . 1 . 2]" 2
264 1 18 CYS H 1 18 CYS HB3 . . 3.620 2.998 2.867 3.185 . 0 0 "[ . 1 . 2]" 2
265 1 18 CYS HA 1 18 CYS HB3 . . 2.960 2.430 2.394 2.461 . 0 0 "[ . 1 . 2]" 2
266 1 12 PRO HB2 1 13 TYR H . . 4.060 3.845 3.635 3.977 . 0 0 "[ . 1 . 2]" 2
267 1 12 PRO HB2 1 13 TYR QE . . 5.060 3.855 3.301 4.172 . 0 0 "[ . 1 . 2]" 2
268 1 12 PRO HB2 1 13 TYR HA . . 4.740 4.401 4.310 4.513 . 0 0 "[ . 1 . 2]" 2
269 1 15 CYS HA 1 17 GLU H . . 5.250 3.981 3.621 4.214 . 0 0 "[ . 1 . 2]" 2
270 1 27 HIS QB 1 28 LEU HB3 . . 4.660 4.392 4.289 4.558 . 0 0 "[ . 1 . 2]" 2
271 1 24 GLN HB2 1 27 HIS H . . 4.490 4.044 2.227 4.529 0.039 6 0 "[ . 1 . 2]" 2
272 1 22 PHE HB3 1 27 HIS QB . . 3.630 2.282 1.987 2.696 . 0 0 "[ . 1 . 2]" 2
273 1 31 HIS HA 1 34 ILE H . . 4.470 3.774 3.593 4.041 . 0 0 "[ . 1 . 2]" 2
274 1 31 HIS HA 1 34 ILE HG12 . . 4.440 4.315 4.139 4.436 . 0 0 "[ . 1 . 2]" 2
275 1 22 PHE QE 1 31 HIS HA . . 4.980 4.927 4.768 4.985 0.005 7 0 "[ . 1 . 2]" 2
276 1 31 HIS HA 1 31 HIS HB2 . . 2.900 2.302 2.295 2.314 . 0 0 "[ . 1 . 2]" 2
277 1 31 HIS HA 1 34 ILE MD . . 4.500 4.303 4.042 4.475 . 0 0 "[ . 1 . 2]" 2
278 1 17 GLU HA 1 17 GLU HG2 . . 4.030 3.046 2.516 3.652 . 0 0 "[ . 1 . 2]" 2
279 1 29 ALA MB 1 30 ARG HA . . 3.980 3.690 3.600 3.830 . 0 0 "[ . 1 . 2]" 2
280 1 20 LYS HA 1 21 VAL H . . 2.620 2.475 2.371 2.632 0.012 7 0 "[ . 1 . 2]" 2
281 1 20 LYS HA 1 20 LYS HG3 . . 3.500 2.281 2.182 2.673 . 0 0 "[ . 1 . 2]" 2
282 1 20 LYS HA 1 20 LYS HG2 . . 3.500 3.016 2.482 3.164 . 0 0 "[ . 1 . 2]" 2
283 1 20 LYS HA 1 21 VAL MG2 . . 3.520 3.345 3.213 3.489 . 0 0 "[ . 1 . 2]" 2
284 1 28 LEU H 1 30 ARG QB . . 5.500 5.348 5.127 5.499 . 0 0 "[ . 1 . 2]" 2
285 1 22 PHE QD 1 28 LEU HA . . 3.860 3.071 2.832 3.299 . 0 0 "[ . 1 . 2]" 2
286 1 22 PHE HZ 1 28 LEU HA . . 4.870 3.946 3.735 4.213 . 0 0 "[ . 1 . 2]" 2
287 1 28 LEU HA 1 31 HIS HB2 . . 3.830 3.709 3.443 3.831 0.001 5 0 "[ . 1 . 2]" 2
288 1 22 PHE HB2 1 28 LEU HA . . 4.500 3.717 3.547 3.941 . 0 0 "[ . 1 . 2]" 2
289 1 28 LEU HA 1 28 LEU HG . . 3.830 3.398 3.317 3.503 . 0 0 "[ . 1 . 2]" 2
290 1 28 LEU HA 1 31 HIS H . . 3.830 3.414 3.145 3.643 . 0 0 "[ . 1 . 2]" 2
291 1 30 ARG QB 1 31 HIS H . . 3.540 3.422 3.328 3.513 . 0 0 "[ . 1 . 2]" 2
292 1 30 ARG H 1 30 ARG QB . . 3.010 2.314 2.172 2.542 . 0 0 "[ . 1 . 2]" 2
293 1 29 ALA MB 1 30 ARG QB . . 3.870 3.768 3.629 3.856 . 0 0 "[ . 1 . 2]" 2
294 1 28 LEU HA 1 32 ARG H . . 4.430 4.140 3.980 4.401 . 0 0 "[ . 1 . 2]" 2
295 1 15 CYS H 1 15 CYS HB3 . . 3.050 2.430 2.292 2.609 . 0 0 "[ . 1 . 2]" 2
296 1 15 CYS HB3 1 17 GLU H . . 4.620 4.262 3.342 4.597 . 0 0 "[ . 1 . 2]" 2
297 1 15 CYS HB3 1 19 GLY H . . 3.780 2.597 2.433 2.800 . 0 0 "[ . 1 . 2]" 2
298 1 15 CYS HB3 1 20 LYS H . . 3.170 1.980 1.898 2.184 . 0 0 "[ . 1 . 2]" 2
299 1 15 CYS HB3 1 31 HIS HD2 . . 3.880 3.722 3.504 3.879 . 0 0 "[ . 1 . 2]" 2
300 1 15 CYS HB3 1 22 PHE QE . . 3.750 3.485 3.034 3.750 . 0 0 "[ . 1 . 2]" 2
301 1 14 LYS HA 1 15 CYS HB3 . . 4.630 4.550 4.427 4.672 0.042 10 0 "[ . 1 . 2]" 2
302 1 15 CYS HB3 1 20 LYS HB2 . . 4.220 3.223 2.575 3.495 . 0 0 "[ . 1 . 2]" 2
303 1 15 CYS HB3 1 28 LEU MD1 . . 4.050 3.822 3.521 4.053 0.003 7 0 "[ . 1 . 2]" 2
304 1 15 CYS HB2 1 19 GLY H . . 4.430 4.233 4.136 4.316 . 0 0 "[ . 1 . 2]" 2
305 1 15 CYS HB2 1 20 LYS H . . 3.810 3.612 3.440 3.774 . 0 0 "[ . 1 . 2]" 2
306 1 15 CYS HB2 1 22 PHE QD . . 4.440 4.269 3.981 4.440 0.000 17 0 "[ . 1 . 2]" 2
307 1 15 CYS HB2 1 32 ARG QG . . 4.500 3.449 3.029 4.178 . 0 0 "[ . 1 . 2]" 2
308 1 15 CYS HB2 1 20 LYS HB3 . . 4.530 3.555 3.074 4.533 0.003 7 0 "[ . 1 . 2]" 2
309 1 15 CYS H 1 15 CYS HB2 . . 3.160 2.657 2.453 2.813 . 0 0 "[ . 1 . 2]" 2
310 1 15 CYS HB2 1 22 PHE QE . . 3.380 2.650 2.096 3.060 . 0 0 "[ . 1 . 2]" 2
311 1 14 LYS HA 1 15 CYS HB2 . . 4.820 4.627 4.446 4.763 . 0 0 "[ . 1 . 2]" 2
312 1 15 CYS HB2 1 20 LYS HB2 . . 4.530 4.113 2.944 4.484 . 0 0 "[ . 1 . 2]" 2
313 1 27 HIS HA 1 30 ARG H . . 4.320 4.237 3.965 4.327 0.007 17 0 "[ . 1 . 2]" 2
314 1 27 HIS HA 1 30 ARG QB . . 4.180 3.921 3.775 4.129 . 0 0 "[ . 1 . 2]" 2
315 1 15 CYS HB3 1 20 LYS HB3 . . 4.220 3.168 2.772 4.178 . 0 0 "[ . 1 . 2]" 2
316 1 15 CYS HB2 1 17 GLU H . . 4.780 4.606 4.249 4.770 . 0 0 "[ . 1 . 2]" 2
317 1 15 CYS HB2 1 32 ARG HA . . 5.030 4.827 4.460 5.012 . 0 0 "[ . 1 . 2]" 2
318 1 14 LYS QD 1 15 CYS H . . 4.890 4.730 4.329 4.893 0.003 5 0 "[ . 1 . 2]" 2
319 1 10 GLU HA 1 11 LYS QD . . 5.500 4.214 2.875 5.346 . 0 0 "[ . 1 . 2]" 2
320 1 14 LYS H 1 14 LYS QD . . 5.010 4.650 4.431 4.955 . 0 0 "[ . 1 . 2]" 2
321 1 14 LYS HA 1 14 LYS QD . . 4.930 3.938 3.756 4.283 . 0 0 "[ . 1 . 2]" 2
322 1 11 LYS HA 1 11 LYS QD . . 4.350 2.945 1.967 4.394 0.044 20 0 "[ . 1 . 2]" 2
323 1 20 LYS HD3 1 21 VAL H . . 5.030 4.517 4.124 4.738 . 0 0 "[ . 1 . 2]" 2
324 1 20 LYS HD3 1 31 HIS HE1 . . 4.070 2.951 2.505 3.614 . 0 0 "[ . 1 . 2]" 2
325 1 20 LYS H 1 20 LYS HD3 . . 5.040 4.830 4.689 5.005 . 0 0 "[ . 1 . 2]" 2
326 1 20 LYS HD3 1 22 PHE QE . . 4.880 3.374 3.202 3.509 . 0 0 "[ . 1 . 2]" 2
327 1 20 LYS HD3 1 22 PHE HZ . . 4.400 2.367 2.053 2.930 . 0 0 "[ . 1 . 2]" 2
328 1 20 LYS HA 1 20 LYS HD3 . . 4.750 4.465 4.409 4.517 . 0 0 "[ . 1 . 2]" 2
329 1 20 LYS H 1 20 LYS HD2 . . 5.040 4.703 4.113 4.934 . 0 0 "[ . 1 . 2]" 2
330 1 20 LYS HD2 1 21 VAL H . . 5.030 4.776 4.632 5.036 0.006 7 0 "[ . 1 . 2]" 2
331 1 20 LYS HD2 1 22 PHE HZ . . 4.400 3.873 3.025 4.212 . 0 0 "[ . 1 . 2]" 2
332 1 20 LYS HA 1 20 LYS HD2 . . 4.750 4.085 3.909 4.529 . 0 0 "[ . 1 . 2]" 2
333 1 17 GLU QB 1 35 HIS HB2 . . 4.500 3.690 3.406 3.991 . 0 0 "[ . 1 . 2]" 2
334 1 17 GLU QB 1 18 CYS HB3 . . 4.350 3.664 3.599 3.760 . 0 0 "[ . 1 . 2]" 2
335 1 10 GLU HA 1 11 LYS QB . . 4.410 4.281 4.086 4.411 0.001 19 0 "[ . 1 . 2]" 2
336 1 38 GLU HA 1 38 GLU HG2 . . 4.240 3.362 2.247 3.802 . 0 0 "[ . 1 . 2]" 2
337 1 38 GLU HA 1 38 GLU HG3 . . 4.240 3.038 2.181 4.231 . 0 0 "[ . 1 . 2]" 2
338 1 22 PHE HZ 1 31 HIS HB3 . . 4.310 3.046 2.772 3.242 . 0 0 "[ . 1 . 2]" 2
339 1 28 LEU MD1 1 31 HIS HB3 . . 3.930 3.206 2.868 3.568 . 0 0 "[ . 1 . 2]" 2
340 1 28 LEU MD1 1 31 HIS HB2 . . 4.890 4.566 4.234 4.889 . 0 0 "[ . 1 . 2]" 2
341 1 25 ASN HA 1 29 ALA H . . 4.330 3.752 3.379 4.057 . 0 0 "[ . 1 . 2]" 2
342 1 13 TYR QD 1 25 ASN HA . . 3.570 2.329 1.996 3.105 . 0 0 "[ . 1 . 2]" 2
343 1 13 TYR QB 1 25 ASN HA . . 3.970 3.714 3.276 3.974 0.004 16 0 "[ . 1 . 2]" 2
344 1 25 ASN HA 1 28 LEU HB3 . . 3.250 2.643 2.317 2.808 . 0 0 "[ . 1 . 2]" 2
345 1 25 ASN HA 1 28 LEU HG . . 4.770 4.575 4.318 4.718 . 0 0 "[ . 1 . 2]" 2
346 1 25 ASN HA 1 29 ALA MB . . 4.780 4.405 4.099 4.669 . 0 0 "[ . 1 . 2]" 2
347 1 25 ASN HA 1 28 LEU HB2 . . 4.230 3.995 3.698 4.230 . 5 0 "[ . 1 . 2]" 2
348 1 25 ASN HA 1 28 LEU MD2 . . 3.810 3.114 2.674 3.418 . 0 0 "[ . 1 . 2]" 2
349 1 35 HIS H 1 35 HIS HB2 . . 4.150 2.563 2.495 2.663 . 0 0 "[ . 1 . 2]" 2
350 1 35 HIS HB2 1 35 HIS HD2 . . 3.810 2.691 2.689 2.699 . 0 0 "[ . 1 . 2]" 2
351 1 31 HIS HB3 1 32 ARG HA . . 4.670 4.609 4.571 4.651 . 0 0 "[ . 1 . 2]" 2
352 1 31 HIS HB2 1 32 ARG H . . 4.010 3.972 3.896 4.066 0.056 17 0 "[ . 1 . 2]" 2
353 1 31 HIS H 1 31 HIS HB2 . . 3.240 2.916 2.872 2.973 . 0 0 "[ . 1 . 2]" 2
354 1 22 PHE QD 1 31 HIS HB2 . . 4.960 4.574 4.430 4.758 . 0 0 "[ . 1 . 2]" 2
355 1 22 PHE HZ 1 31 HIS HB2 . . 3.900 2.619 2.113 3.289 . 0 0 "[ . 1 . 2]" 2
356 1 32 ARG QB 1 35 HIS HB2 . . 4.270 3.975 3.821 4.255 . 0 0 "[ . 1 . 2]" 2
357 1 32 ARG QG 1 35 HIS HD2 . . 4.780 3.250 2.653 4.308 . 0 0 "[ . 1 . 2]" 2
358 1 32 ARG H 1 32 ARG QG . . 3.800 2.225 1.872 2.521 . 0 0 "[ . 1 . 2]" 2
359 1 29 ALA HA 1 32 ARG H . . 4.100 3.627 3.461 3.907 . 0 0 "[ . 1 . 2]" 2
360 1 29 ALA HA 1 31 HIS H . . 4.620 4.353 4.091 4.513 . 0 0 "[ . 1 . 2]" 2
361 1 28 LEU H 1 29 ALA HA . . 5.410 5.264 5.161 5.364 . 0 0 "[ . 1 . 2]" 2
362 1 29 ALA HA 1 32 ARG HD2 . . 4.950 3.689 2.061 4.932 . 0 0 "[ . 1 . 2]" 2
363 1 29 ALA HA 1 32 ARG HD3 . . 4.950 3.037 2.041 4.530 . 0 0 "[ . 1 . 2]" 2
364 1 28 LEU HA 1 29 ALA HA . . 5.400 4.868 4.817 4.913 . 0 0 "[ . 1 . 2]" 2
365 1 29 ALA HA 1 31 HIS HB3 . . 5.500 5.144 4.917 5.247 . 0 0 "[ . 1 . 2]" 2
366 1 29 ALA HA 1 32 ARG QB . . 3.740 3.046 2.764 3.444 . 0 0 "[ . 1 . 2]" 2
367 1 29 ALA HA 1 32 ARG QG . . 4.060 3.283 2.105 3.765 . 0 0 "[ . 1 . 2]" 2
368 1 28 LEU HG 1 29 ALA HA . . 4.060 2.946 2.884 3.069 . 0 0 "[ . 1 . 2]" 2
369 1 28 LEU HB2 1 29 ALA HA . . 5.500 5.510 5.498 5.536 0.036 8 0 "[ . 1 . 2]" 2
370 1 28 LEU MD2 1 29 ALA HA . . 4.910 4.295 4.168 4.442 . 0 0 "[ . 1 . 2]" 2
371 1 13 TYR QB 1 28 LEU HG . . 4.860 4.604 4.378 4.869 0.009 17 0 "[ . 1 . 2]" 2
372 1 42 GLY HA2 1 43 PRO QG . . 5.500 4.178 3.840 5.140 . 0 0 "[ . 1 . 2]" 2
373 1 42 GLY HA3 1 43 PRO QG . . 5.500 4.368 3.856 5.142 . 0 0 "[ . 1 . 2]" 2
374 1 30 ARG HG3 1 31 HIS H . . 5.000 2.478 2.187 2.958 . 0 0 "[ . 1 . 2]" 2
375 1 30 ARG H 1 30 ARG HG3 . . 4.100 3.635 3.173 3.925 . 0 0 "[ . 1 . 2]" 2
376 1 30 ARG HA 1 30 ARG HG3 . . 3.930 3.656 3.545 3.781 . 0 0 "[ . 1 . 2]" 2
377 1 30 ARG HG2 1 31 HIS H . . 5.000 2.354 2.015 2.734 . 0 0 "[ . 1 . 2]" 2
378 1 30 ARG H 1 30 ARG HG2 . . 4.100 2.521 2.128 2.871 . 0 0 "[ . 1 . 2]" 2
379 1 30 ARG HA 1 30 ARG HG2 . . 3.930 3.811 3.691 3.902 . 0 0 "[ . 1 . 2]" 2
380 1 11 LYS HA 1 12 PRO HG2 . . 4.710 4.425 4.241 4.611 . 0 0 "[ . 1 . 2]" 2
381 1 11 LYS HA 1 12 PRO HG3 . . 4.710 4.479 4.342 4.725 0.015 19 0 "[ . 1 . 2]" 2
382 1 13 TYR HA 1 28 LEU MD2 . . 3.940 2.590 2.009 3.304 . 0 0 "[ . 1 . 2]" 2
383 1 28 LEU HA 1 28 LEU MD2 . . 4.250 3.962 3.884 3.999 . 0 0 "[ . 1 . 2]" 2
384 1 31 HIS HE1 1 34 ILE HG12 . . 4.830 3.851 3.712 4.203 . 0 0 "[ . 1 . 2]" 2
385 1 34 ILE HG12 1 35 HIS HE1 . . 5.480 4.386 3.913 4.618 . 0 0 "[ . 1 . 2]" 2
386 1 34 ILE H 1 34 ILE HG12 . . 3.750 2.401 2.230 2.540 . 0 0 "[ . 1 . 2]" 2
387 1 34 ILE HG12 1 34 ILE MG . . 3.430 2.341 2.218 2.488 . 0 0 "[ . 1 . 2]" 2
388 1 11 LYS HA 1 13 TYR QD . . 5.340 4.660 4.085 5.348 0.008 17 0 "[ . 1 . 2]" 2
389 1 13 TYR QD 1 24 GLN HA . . 5.500 4.409 3.754 4.680 . 0 0 "[ . 1 . 2]" 2
390 1 22 PHE QD 1 28 LEU MD2 . . 4.490 3.548 3.240 3.759 . 0 0 "[ . 1 . 2]" 2
391 1 13 TYR QB 1 28 LEU MD2 . . 3.130 2.245 1.991 2.665 . 0 0 "[ . 1 . 2]" 2
392 1 20 LYS H 1 20 LYS HG3 . . 4.660 4.110 3.094 4.325 . 0 0 "[ . 1 . 2]" 2
393 1 20 LYS HG3 1 22 PHE HZ . . 5.020 4.612 4.245 4.879 . 0 0 "[ . 1 . 2]" 2
394 1 20 LYS HG2 1 21 VAL H . . 4.290 2.327 1.997 3.221 . 0 0 "[ . 1 . 2]" 2
395 1 20 LYS HG2 1 22 PHE HZ . . 5.020 3.465 2.907 4.666 . 0 0 "[ . 1 . 2]" 2
396 1 11 LYS HA 1 11 LYS HG2 . . 4.070 3.359 2.744 3.642 . 0 0 "[ . 1 . 2]" 2
397 1 11 LYS HG2 1 21 VAL MG1 . . 4.920 3.279 2.051 4.360 . 0 0 "[ . 1 . 2]" 2
398 1 11 LYS HA 1 11 LYS HG3 . . 4.070 2.863 2.186 3.926 . 0 0 "[ . 1 . 2]" 2
399 1 11 LYS HG3 1 21 VAL MG1 . . 4.920 3.727 2.485 4.578 . 0 0 "[ . 1 . 2]" 2
400 1 14 LYS HG2 1 19 GLY HA3 . . 5.180 5.100 4.909 5.182 0.002 5 0 "[ . 1 . 2]" 2
401 1 14 LYS HA 1 14 LYS HG2 . . 3.920 3.503 3.395 3.626 . 0 0 "[ . 1 . 2]" 2
402 1 14 LYS HG2 1 15 CYS HA . . 4.910 4.531 3.956 4.897 . 0 0 "[ . 1 . 2]" 2
403 1 14 LYS HG2 1 19 GLY HA2 . . 4.170 3.574 3.344 3.760 . 0 0 "[ . 1 . 2]" 2
404 1 14 LYS QE 1 14 LYS HG2 . . 3.910 2.629 2.246 3.276 . 0 0 "[ . 1 . 2]" 2
405 1 14 LYS HG2 1 21 VAL MG2 . . 4.270 4.118 3.895 4.275 0.005 10 0 "[ . 1 . 2]" 2
406 1 14 LYS HG3 1 15 CYS HA . . 5.390 4.759 4.525 5.005 . 0 0 "[ . 1 . 2]" 2
407 1 14 LYS HG3 1 16 ASN HA . . 5.500 5.114 4.850 5.310 . 0 0 "[ . 1 . 2]" 2
408 1 14 LYS HA 1 14 LYS HG3 . . 4.020 2.697 2.631 2.788 . 0 0 "[ . 1 . 2]" 2
409 1 14 LYS HG3 1 15 CYS HB3 . . 5.210 4.232 3.982 4.405 . 0 0 "[ . 1 . 2]" 2
410 1 14 LYS HG3 1 21 VAL MG2 . . 3.770 2.913 2.686 3.152 . 0 0 "[ . 1 . 2]" 2
411 1 14 LYS H 1 14 LYS HG3 . . 5.030 4.570 4.489 4.713 . 0 0 "[ . 1 . 2]" 2
412 1 39 LYS HB2 1 40 PRO HD3 . . 4.970 4.011 1.964 4.929 . 0 0 "[ . 1 . 2]" 2
413 1 39 LYS QG 1 40 PRO HD3 . . 5.200 4.310 3.211 5.083 . 0 0 "[ . 1 . 2]" 2
414 1 11 LYS HA 1 12 PRO HD2 . . 2.990 2.301 2.123 2.520 . 0 0 "[ . 1 . 2]" 2
415 1 39 LYS HB3 1 40 PRO HD2 . . 4.970 3.232 2.050 4.148 . 0 0 "[ . 1 . 2]" 2
416 1 39 LYS QG 1 40 PRO HD2 . . 5.200 3.594 1.843 4.838 . 0 0 "[ . 1 . 2]" 2
417 1 12 PRO HD2 1 13 TYR H . . 4.690 2.898 2.726 3.046 . 0 0 "[ . 1 . 2]" 2
418 1 11 LYS HG2 1 12 PRO HD2 . . 5.500 3.990 3.230 5.193 . 0 0 "[ . 1 . 2]" 2
419 1 11 LYS HG3 1 12 PRO HD2 . . 5.500 3.451 1.993 5.530 0.030 19 0 "[ . 1 . 2]" 2
420 1 11 LYS HA 1 12 PRO HD3 . . 2.990 2.390 2.257 2.990 . 0 0 "[ . 1 . 2]" 2
421 1 12 PRO HD3 1 13 TYR H . . 4.690 3.975 3.885 4.053 . 0 0 "[ . 1 . 2]" 2
422 1 11 LYS HG2 1 12 PRO HD3 . . 5.500 4.978 4.598 5.457 . 0 0 "[ . 1 . 2]" 2
423 1 11 LYS HG3 1 12 PRO HD3 . . 5.500 4.321 3.279 5.507 0.007 17 0 "[ . 1 . 2]" 2
424 1 14 LYS H 1 28 LEU MD1 . . 5.160 4.393 3.767 5.161 0.001 5 0 "[ . 1 . 2]" 2
425 1 15 CYS H 1 28 LEU MD1 . . 4.090 3.164 2.736 3.547 . 0 0 "[ . 1 . 2]" 2
426 1 28 LEU MD1 1 32 ARG H . . 4.360 3.399 2.946 3.717 . 0 0 "[ . 1 . 2]" 2
427 1 28 LEU MD1 1 31 HIS H . . 4.810 4.364 3.997 4.638 . 0 0 "[ . 1 . 2]" 2
428 1 28 LEU MD1 1 31 HIS HD2 . . 3.210 2.564 2.273 2.887 . 0 0 "[ . 1 . 2]" 2
429 1 22 PHE HZ 1 28 LEU MD1 . . 4.890 4.073 3.496 4.485 . 0 0 "[ . 1 . 2]" 2
430 1 14 LYS HA 1 28 LEU MD1 . . 4.580 3.822 3.454 4.194 . 0 0 "[ . 1 . 2]" 2
431 1 15 CYS HA 1 28 LEU MD1 . . 3.370 2.622 2.194 2.905 . 0 0 "[ . 1 . 2]" 2
432 1 28 LEU MD1 1 29 ALA HA . . 4.890 3.842 3.596 4.046 . 0 0 "[ . 1 . 2]" 2
433 1 28 LEU MD1 1 32 ARG HA . . 4.730 4.372 4.084 4.727 . 0 0 "[ . 1 . 2]" 2
434 1 28 LEU MD1 1 32 ARG HD2 . . 4.010 2.881 2.201 3.875 . 0 0 "[ . 1 . 2]" 2
435 1 28 LEU HA 1 28 LEU MD1 . . 2.950 2.300 2.010 2.530 . 0 0 "[ . 1 . 2]" 2
436 1 15 CYS HB2 1 28 LEU MD1 . . 3.170 2.537 2.311 2.756 . 0 0 "[ . 1 . 2]" 2
437 1 28 LEU MD1 1 32 ARG QG . . 3.220 2.121 1.861 2.621 . 0 0 "[ . 1 . 2]" 2
438 1 42 GLY HA3 1 43 PRO QD . . 3.420 2.567 1.957 3.420 0.000 4 0 "[ . 1 . 2]" 2
439 1 23 THR MG 1 24 GLN H . . 5.090 3.363 2.039 4.160 . 0 0 "[ . 1 . 2]" 2
440 1 15 CYS H 1 21 VAL MG1 . . 5.360 5.140 4.950 5.269 . 0 0 "[ . 1 . 2]" 2
441 1 21 VAL MG1 1 22 PHE H . . 3.570 1.999 1.830 2.240 . 0 0 "[ . 1 . 2]" 2
442 1 13 TYR H 1 21 VAL MG1 . . 4.350 3.808 3.412 4.176 . 0 0 "[ . 1 . 2]" 2
443 1 21 VAL H 1 21 VAL MG1 . . 4.030 3.873 3.836 3.928 . 0 0 "[ . 1 . 2]" 2
444 1 14 LYS HA 1 21 VAL MG1 . . 3.680 3.561 3.373 3.679 . 0 0 "[ . 1 . 2]" 2
445 1 11 LYS HA 1 21 VAL MG1 . . 4.740 4.070 2.672 4.694 . 0 0 "[ . 1 . 2]" 2
446 1 13 TYR QB 1 21 VAL MG1 . . 4.620 3.720 3.449 4.023 . 0 0 "[ . 1 . 2]" 2
447 1 14 LYS H 1 21 VAL MG1 . . 5.070 4.694 4.383 5.016 . 0 0 "[ . 1 . 2]" 2
448 1 35 HIS HB3 1 36 THR MG . . 4.480 3.931 2.924 4.463 . 0 0 "[ . 1 . 2]" 2
449 1 35 HIS HD2 1 36 THR MG . . 5.290 4.817 4.490 5.288 . 0 0 "[ . 1 . 2]" 2
450 1 36 THR HA 1 36 THR MG . . 3.060 2.458 2.040 3.182 0.122 19 0 "[ . 1 . 2]" 2
451 1 36 THR MG 1 37 GLY QA . . 5.140 4.897 4.018 5.121 . 0 0 "[ . 1 . 2]" 2
452 1 35 HIS HB2 1 36 THR MG . . 4.420 3.041 2.795 3.615 . 0 0 "[ . 1 . 2]" 2
453 1 21 VAL MG2 1 22 PHE H . . 4.320 3.810 3.673 3.978 . 0 0 "[ . 1 . 2]" 2
454 1 21 VAL H 1 21 VAL MG2 . . 3.030 2.908 2.741 3.032 0.002 10 0 "[ . 1 . 2]" 2
455 1 14 LYS HA 1 21 VAL MG2 . . 4.080 3.011 2.804 3.274 . 0 0 "[ . 1 . 2]" 2
456 1 14 LYS QE 1 21 VAL MG2 . . 3.970 3.316 1.889 3.954 . 0 0 "[ . 1 . 2]" 2
457 1 10 GLU H 1 10 GLU QB . . 3.610 2.591 2.220 3.253 . 0 0 "[ . 1 . 2]" 2
458 1 10 GLU H 1 10 GLU QG . . 4.470 3.165 1.976 4.198 . 0 0 "[ . 1 . 2]" 2
459 1 11 LYS H 1 11 LYS QG . . 4.450 3.302 1.940 4.040 . 0 0 "[ . 1 . 2]" 2
460 1 11 LYS HA 1 12 PRO QG . . 4.150 3.961 3.847 4.080 . 0 0 "[ . 1 . 2]" 2
461 1 11 LYS QB 1 12 PRO QD . . 3.740 2.531 1.983 3.758 0.018 18 0 "[ . 1 . 2]" 2
462 1 11 LYS QG 1 12 PRO QD . . 4.100 3.030 1.973 4.116 0.016 20 0 "[ . 1 . 2]" 2
463 1 12 PRO QG 1 13 TYR H . . 4.330 3.072 2.747 3.295 . 0 0 "[ . 1 . 2]" 2
464 1 12 PRO QG 1 13 TYR QD . . 3.910 2.119 1.989 2.293 . 0 0 "[ . 1 . 2]" 2
465 1 12 PRO QG 1 13 TYR QE . . 4.020 2.242 1.979 2.699 . 0 0 "[ . 1 . 2]" 2
466 1 12 PRO QD 1 13 TYR H . . 4.020 2.831 2.675 2.963 . 0 0 "[ . 1 . 2]" 2
467 1 12 PRO QD 1 13 TYR QD . . 3.880 2.748 2.327 3.453 . 0 0 "[ . 1 . 2]" 2
468 1 12 PRO QD 1 13 TYR QE . . 4.770 3.692 3.039 4.603 . 0 0 "[ . 1 . 2]" 2
469 1 12 PRO QD 1 21 VAL MG1 . . 4.850 4.590 3.841 4.848 . 0 0 "[ . 1 . 2]" 2
470 1 13 TYR QD 1 25 ASN QB . . 4.180 3.409 2.962 4.050 . 0 0 "[ . 1 . 2]" 2
471 1 13 TYR QE 1 25 ASN QB . . 3.560 2.140 1.944 2.652 . 0 0 "[ . 1 . 2]" 2
472 1 14 LYS H 1 14 LYS QB . . 3.170 2.376 2.202 2.665 . 0 0 "[ . 1 . 2]" 2
473 1 14 LYS QB 1 14 LYS QE . . 4.050 3.453 2.311 3.675 . 0 0 "[ . 1 . 2]" 2
474 1 14 LYS QB 1 15 CYS H . . 3.910 3.719 3.489 3.825 . 0 0 "[ . 1 . 2]" 2
475 1 14 LYS QB 1 21 VAL MG2 . . 3.340 2.167 1.969 2.342 . 0 0 "[ . 1 . 2]" 2
476 1 15 CYS H 1 20 LYS QB . . 4.940 3.416 3.296 3.514 . 0 0 "[ . 1 . 2]" 2
477 1 15 CYS HB2 1 20 LYS QB . . 3.950 3.262 2.879 3.508 . 0 0 "[ . 1 . 2]" 2
478 1 15 CYS HB3 1 20 LYS QB . . 3.620 2.765 2.547 2.962 . 0 0 "[ . 1 . 2]" 2
479 1 16 ASN QB 1 17 GLU QG . . 5.330 4.001 3.437 5.291 . 0 0 "[ . 1 . 2]" 2
480 1 17 GLU H 1 17 GLU QG . . 3.690 2.730 1.881 3.438 . 0 0 "[ . 1 . 2]" 2
481 1 17 GLU HA 1 17 GLU QG . . 3.500 2.592 2.258 2.946 . 0 0 "[ . 1 . 2]" 2
482 1 17 GLU QG 1 18 CYS H . . 4.640 4.126 3.773 4.406 . 0 0 "[ . 1 . 2]" 2
483 1 17 GLU QG 1 35 HIS HB2 . . 4.230 2.688 2.093 3.674 . 0 0 "[ . 1 . 2]" 2
484 1 20 LYS H 1 20 LYS QB . . 3.000 2.219 2.158 2.265 . 0 0 "[ . 1 . 2]" 2
485 1 20 LYS H 1 20 LYS QG . . 4.000 3.816 3.015 3.978 . 0 0 "[ . 1 . 2]" 2
486 1 20 LYS H 1 20 LYS QD . . 4.390 4.226 3.929 4.347 . 0 0 "[ . 1 . 2]" 2
487 1 20 LYS HA 1 20 LYS QD . . 4.060 3.775 3.678 3.984 . 0 0 "[ . 1 . 2]" 2
488 1 20 LYS QB 1 20 LYS QD . . 3.090 2.129 2.118 2.137 . 0 0 "[ . 1 . 2]" 2
489 1 20 LYS QB 1 21 VAL H . . 3.440 2.868 1.989 3.177 . 0 0 "[ . 1 . 2]" 2
490 1 20 LYS QB 1 22 PHE QE . . 3.350 2.343 1.989 2.819 . 0 0 "[ . 1 . 2]" 2
491 1 20 LYS QB 1 22 PHE HZ . . 3.760 2.865 2.296 3.288 . 0 0 "[ . 1 . 2]" 2
492 1 20 LYS QB 1 31 HIS HE1 . . 4.630 3.362 2.902 4.059 . 0 0 "[ . 1 . 2]" 2
493 1 20 LYS QE 1 20 LYS QG . . 3.220 2.183 2.083 2.351 . 0 0 "[ . 1 . 2]" 2
494 1 20 LYS QG 1 21 VAL H . . 3.630 2.224 1.943 3.134 . 0 0 "[ . 1 . 2]" 2
495 1 20 LYS QG 1 22 PHE QE . . 4.760 3.493 3.151 4.496 . 0 0 "[ . 1 . 2]" 2
496 1 20 LYS QG 1 31 HIS HE1 . . 4.860 4.531 3.845 4.864 0.004 9 0 "[ . 1 . 2]" 2
497 1 20 LYS QD 1 21 VAL H . . 4.420 4.117 3.946 4.271 . 0 0 "[ . 1 . 2]" 2
498 1 20 LYS QD 1 22 PHE QE . . 4.230 3.290 3.145 3.430 . 0 0 "[ . 1 . 2]" 2
499 1 20 LYS QD 1 22 PHE HZ . . 3.810 2.323 2.045 2.664 . 0 0 "[ . 1 . 2]" 2
500 1 20 LYS QD 1 31 HIS HE1 . . 3.310 2.597 1.998 2.893 . 0 0 "[ . 1 . 2]" 2
501 1 20 LYS QE 1 22 PHE QE . . 4.780 3.305 2.289 4.785 0.005 7 0 "[ . 1 . 2]" 2
502 1 22 PHE HB3 1 24 GLN QB . . 5.340 4.569 4.044 4.995 . 0 0 "[ . 1 . 2]" 2
503 1 24 GLN H 1 24 GLN QB . . 3.620 2.576 2.382 3.363 . 0 0 "[ . 1 . 2]" 2
504 1 24 GLN H 1 24 GLN QG . . 4.280 3.727 2.150 4.186 . 0 0 "[ . 1 . 2]" 2
505 1 24 GLN HA 1 24 GLN QE . . 4.920 3.673 2.480 4.634 . 0 0 "[ . 1 . 2]" 2
506 1 24 GLN QB 1 27 HIS H . . 3.750 2.712 2.208 3.290 . 0 0 "[ . 1 . 2]" 2
507 1 24 GLN QB 1 27 HIS QB . . 4.180 3.123 2.436 3.618 . 0 0 "[ . 1 . 2]" 2
508 1 24 GLN QB 1 27 HIS HD2 . . 4.290 3.655 3.038 4.263 . 0 0 "[ . 1 . 2]" 2
509 1 24 GLN QG 1 27 HIS H . . 4.670 3.048 1.885 3.978 . 0 0 "[ . 1 . 2]" 2
510 1 24 GLN QG 1 27 HIS HD2 . . 4.650 3.952 2.722 4.609 . 0 0 "[ . 1 . 2]" 2
511 1 24 GLN QG 1 27 HIS HE1 . . 4.220 3.939 2.495 4.237 0.017 6 0 "[ . 1 . 2]" 2
512 1 24 GLN QG 1 28 LEU H . . 5.340 4.818 3.848 5.346 0.006 16 0 "[ . 1 . 2]" 2
513 1 27 HIS HA 1 30 ARG QG . . 4.560 2.415 2.083 2.874 . 0 0 "[ . 1 . 2]" 2
514 1 28 LEU HG 1 32 ARG QD . . 3.940 2.988 2.317 3.637 . 0 0 "[ . 1 . 2]" 2
515 1 28 LEU MD1 1 32 ARG QD . . 3.350 2.568 2.148 3.167 . 0 0 "[ . 1 . 2]" 2
516 1 28 LEU MD2 1 32 ARG QD . . 4.360 3.403 2.885 4.078 . 0 0 "[ . 1 . 2]" 2
517 1 29 ALA HA 1 32 ARG QD . . 4.300 2.727 1.995 3.946 . 0 0 "[ . 1 . 2]" 2
518 1 29 ALA MB 1 32 ARG QD . . 5.040 3.965 3.353 5.056 0.016 17 0 "[ . 1 . 2]" 2
519 1 30 ARG H 1 30 ARG QG . . 3.600 2.475 2.097 2.799 . 0 0 "[ . 1 . 2]" 2
520 1 30 ARG QG 1 31 HIS H . . 4.330 2.111 1.983 2.302 . 0 0 "[ . 1 . 2]" 2
521 1 30 ARG QG 1 31 HIS HA . . 4.260 3.007 2.831 3.259 . 0 0 "[ . 1 . 2]" 2
522 1 32 ARG H 1 32 ARG QD . . 4.540 3.709 3.203 4.218 . 0 0 "[ . 1 . 2]" 2
523 1 32 ARG QB 1 32 ARG QD . . 3.200 2.245 2.061 2.631 . 0 0 "[ . 1 . 2]" 2
524 1 39 LYS H 1 39 LYS QB . . 3.660 2.532 2.137 3.071 . 0 0 "[ . 1 . 2]" 2
525 1 39 LYS QB 1 40 PRO QD . . 3.420 2.442 1.818 3.452 0.032 20 0 "[ . 1 . 2]" 2
526 1 39 LYS QG 1 40 PRO QD . . 4.460 3.362 1.832 4.331 . 0 0 "[ . 1 . 2]" 2
527 1 42 GLY QA 1 43 PRO QD . . 2.900 1.967 1.908 2.034 . 0 0 "[ . 1 . 2]" 2
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