NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
507496 |
2emm   |
10304 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2emm
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 24
_Distance_constraint_stats_list.Viol_total 0.483
_Distance_constraint_stats_list.Viol_max 0.005
_Distance_constraint_stats_list.Viol_rms 0.0005
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0010
_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 0.008 0.002 10 0 "[ . 1 . 2]"
1 18 CYS 0.002 0.001 3 0 "[ . 1 . 2]"
1 31 HIS 0.015 0.005 17 0 "[ . 1 . 2]"
1 35 HIS 0.010 0.002 10 0 "[ . 1 . 2]"
2 1 ZN 0.013 0.005 17 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 2.336 2.243 2.392 0.002 18 0 "[ . 1 . 2]" 1
2 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.255 2.191 2.390 . 0 0 "[ . 1 . 2]" 1
3 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.043 1.911 2.105 0.005 17 0 "[ . 1 . 2]" 1
4 1 35 HIS NE2 2 1 ZN ZN . . 2.100 2.007 1.899 2.102 0.002 13 0 "[ . 1 . 2]" 1
5 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.349 3.250 3.491 . 0 0 "[ . 1 . 2]" 1
6 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.438 3.303 3.509 . 0 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.776 3.559 3.959 0.001 2 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.448 3.319 3.718 0.001 16 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.682 3.385 3.722 0.002 10 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.332 3.319 3.413 0.001 3 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.504 3.324 3.720 0.000 12 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.341 2.999 3.601 0.001 9 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 578
_Distance_constraint_stats_list.Viol_count 166
_Distance_constraint_stats_list.Viol_total 28.973
_Distance_constraint_stats_list.Viol_max 0.052
_Distance_constraint_stats_list.Viol_rms 0.0017
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0087
_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 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLU 0.043 0.027 4 0 "[ . 1 . 2]"
1 11 ARG 0.051 0.027 4 0 "[ . 1 . 2]"
1 12 PRO 0.033 0.007 10 0 "[ . 1 . 2]"
1 13 HIS 0.025 0.007 10 0 "[ . 1 . 2]"
1 14 LYS 0.028 0.006 10 0 "[ . 1 . 2]"
1 15 CYS 0.021 0.009 8 0 "[ . 1 . 2]"
1 16 ASN 0.012 0.006 5 0 "[ . 1 . 2]"
1 17 GLU 0.012 0.006 5 0 "[ . 1 . 2]"
1 18 CYS 0.016 0.005 17 0 "[ . 1 . 2]"
1 19 GLY 0.011 0.004 4 0 "[ . 1 . 2]"
1 20 LYS 0.053 0.037 10 0 "[ . 1 . 2]"
1 21 SER 0.010 0.006 10 0 "[ . 1 . 2]"
1 22 PHE 0.016 0.004 18 0 "[ . 1 . 2]"
1 23 ILE 0.020 0.006 20 0 "[ . 1 . 2]"
1 24 GLN 0.001 0.001 5 0 "[ . 1 . 2]"
1 25 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ALA 0.008 0.004 4 0 "[ . 1 . 2]"
1 27 HIS 0.006 0.002 9 0 "[ . 1 . 2]"
1 28 LEU 0.026 0.005 20 0 "[ . 1 . 2]"
1 29 ILE 0.010 0.004 7 0 "[ . 1 . 2]"
1 30 GLN 0.024 0.004 18 0 "[ . 1 . 2]"
1 31 HIS 0.376 0.038 9 0 "[ . 1 . 2]"
1 32 GLN 0.057 0.010 9 0 "[ . 1 . 2]"
1 33 ARG 0.051 0.030 8 0 "[ . 1 . 2]"
1 34 ILE 0.491 0.041 7 0 "[ . 1 . 2]"
1 35 HIS 0.525 0.045 7 0 "[ . 1 . 2]"
1 36 THR 0.347 0.045 7 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 LYS 0.164 0.052 9 0 "[ . 1 . 2]"
1 40 PRO 0.164 0.052 9 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 17 GLU H 1 19 GLY H . . 4.160 3.604 3.016 4.122 . 0 0 "[ . 1 . 2]" 2
2 1 15 CYS HB3 1 17 GLU H . . 4.430 3.713 3.211 4.400 . 0 0 "[ . 1 . 2]" 2
3 1 16 ASN QB 1 17 GLU H . . 3.700 3.295 2.697 3.706 0.006 5 0 "[ . 1 . 2]" 2
4 1 17 GLU H 1 17 GLU HG3 . . 4.190 3.823 3.190 4.097 . 0 0 "[ . 1 . 2]" 2
5 1 17 GLU H 1 17 GLU HG2 . . 4.190 2.948 1.941 4.141 . 0 0 "[ . 1 . 2]" 2
6 1 17 GLU H 1 17 GLU QB . . 2.880 2.473 2.187 2.657 . 0 0 "[ . 1 . 2]" 2
7 1 22 PHE HB3 1 23 ILE H . . 4.200 2.457 2.095 2.878 . 0 0 "[ . 1 . 2]" 2
8 1 23 ILE H 1 23 ILE HG12 . . 4.390 3.781 3.537 4.131 . 0 0 "[ . 1 . 2]" 2
9 1 22 PHE HB2 1 23 ILE H . . 4.890 3.550 3.166 3.952 . 0 0 "[ . 1 . 2]" 2
10 1 23 ILE H 1 23 ILE HB . . 3.920 2.501 2.424 2.573 . 0 0 "[ . 1 . 2]" 2
11 1 23 ILE H 1 23 ILE HG13 . . 4.390 2.556 2.055 3.406 . 0 0 "[ . 1 . 2]" 2
12 1 10 GLU H 1 10 GLU QG . . 4.880 2.923 1.890 4.062 . 0 0 "[ . 1 . 2]" 2
13 1 14 LYS H 1 15 CYS H . . 4.820 4.379 4.177 4.524 . 0 0 "[ . 1 . 2]" 2
14 1 15 CYS H 1 20 LYS H . . 4.430 3.681 3.346 4.375 . 0 0 "[ . 1 . 2]" 2
15 1 15 CYS H 1 22 PHE QD . . 4.720 4.199 3.579 4.661 . 0 0 "[ . 1 . 2]" 2
16 1 15 CYS H 1 22 PHE QE . . 4.380 4.058 3.697 4.377 . 0 0 "[ . 1 . 2]" 2
17 1 15 CYS H 1 21 SER HA . . 3.680 3.022 2.648 3.351 . 0 0 "[ . 1 . 2]" 2
18 1 15 CYS H 1 21 SER QB . . 4.430 4.208 3.528 4.430 . 0 0 "[ . 1 . 2]" 2
19 1 15 CYS H 1 15 CYS HB3 . . 3.040 2.574 2.454 2.681 . 0 0 "[ . 1 . 2]" 2
20 1 15 CYS H 1 15 CYS HB2 . . 3.150 2.559 2.389 2.776 . 0 0 "[ . 1 . 2]" 2
21 1 14 LYS QD 1 15 CYS H . . 5.050 4.495 4.252 4.860 . 0 0 "[ . 1 . 2]" 2
22 1 14 LYS HG3 1 15 CYS H . . 4.220 3.012 2.384 3.220 . 0 0 "[ . 1 . 2]" 2
23 1 15 CYS H 1 28 LEU MD1 . . 3.910 2.898 2.464 3.365 . 0 0 "[ . 1 . 2]" 2
24 1 15 CYS H 1 19 GLY H . . 5.060 4.211 3.954 4.625 . 0 0 "[ . 1 . 2]" 2
25 1 15 CYS HA 1 19 GLY H . . 5.230 4.729 4.549 4.881 . 0 0 "[ . 1 . 2]" 2
26 1 16 ASN HA 1 19 GLY H . . 5.500 4.679 4.355 5.123 . 0 0 "[ . 1 . 2]" 2
27 1 14 LYS HG2 1 19 GLY H . . 5.010 4.740 4.370 5.013 0.003 20 0 "[ . 1 . 2]" 2
28 1 18 CYS H 1 19 GLY H . . 2.770 2.125 1.921 2.291 . 0 0 "[ . 1 . 2]" 2
29 1 19 GLY H 1 19 GLY HA2 . . 2.850 2.492 2.439 2.593 . 0 0 "[ . 1 . 2]" 2
30 1 15 CYS HB3 1 19 GLY H . . 3.540 2.146 1.902 2.407 . 0 0 "[ . 1 . 2]" 2
31 1 15 CYS HB2 1 19 GLY H . . 4.260 3.850 3.598 4.128 . 0 0 "[ . 1 . 2]" 2
32 1 18 CYS HB3 1 19 GLY H . . 4.570 3.894 3.821 3.975 . 0 0 "[ . 1 . 2]" 2
33 1 17 GLU QB 1 19 GLY H . . 4.720 4.171 3.919 4.357 . 0 0 "[ . 1 . 2]" 2
34 1 19 GLY H 1 20 LYS HB2 . . 4.980 3.850 3.725 3.941 . 0 0 "[ . 1 . 2]" 2
35 1 25 SER HA 1 29 ILE H . . 4.530 3.862 3.741 4.153 . 0 0 "[ . 1 . 2]" 2
36 1 27 HIS H 1 29 ILE H . . 4.470 4.402 4.225 4.469 . 0 0 "[ . 1 . 2]" 2
37 1 26 ALA HA 1 29 ILE H . . 3.840 3.726 3.543 3.817 . 0 0 "[ . 1 . 2]" 2
38 1 28 LEU HB3 1 29 ILE H . . 3.270 2.301 2.208 2.424 . 0 0 "[ . 1 . 2]" 2
39 1 28 LEU MD2 1 29 ILE H . . 4.540 3.864 3.524 4.063 . 0 0 "[ . 1 . 2]" 2
40 1 28 LEU MD1 1 29 ILE H . . 5.150 4.357 4.262 4.464 . 0 0 "[ . 1 . 2]" 2
41 1 13 HIS HB3 1 29 ILE H . . 5.500 5.337 4.866 5.500 . 20 0 "[ . 1 . 2]" 2
42 1 29 ILE H 1 32 GLN HG3 . . 5.500 4.881 4.685 5.037 . 0 0 "[ . 1 . 2]" 2
43 1 29 ILE H 1 29 ILE HB . . 2.940 2.633 2.546 2.690 . 0 0 "[ . 1 . 2]" 2
44 1 29 ILE H 1 29 ILE HG13 . . 3.100 1.962 1.900 2.099 . 0 0 "[ . 1 . 2]" 2
45 1 29 ILE H 1 29 ILE HG12 . . 3.630 3.423 3.258 3.564 . 0 0 "[ . 1 . 2]" 2
46 1 29 ILE H 1 29 ILE MG . . 3.820 3.773 3.764 3.779 . 0 0 "[ . 1 . 2]" 2
47 1 31 HIS H 1 32 GLN H . . 3.310 2.703 2.479 2.943 . 0 0 "[ . 1 . 2]" 2
48 1 31 HIS H 1 31 HIS HB3 . . 2.860 2.280 2.196 2.408 . 0 0 "[ . 1 . 2]" 2
49 1 30 GLN QB 1 31 HIS H . . 3.240 2.782 2.543 3.145 . 0 0 "[ . 1 . 2]" 2
50 1 29 ILE HA 1 31 HIS H . . 4.890 4.440 3.949 4.823 . 0 0 "[ . 1 . 2]" 2
51 1 28 LEU HA 1 31 HIS H . . 3.720 3.029 2.937 3.187 . 0 0 "[ . 1 . 2]" 2
52 1 31 HIS H 1 31 HIS HB2 . . 3.040 2.864 2.659 3.042 0.002 17 0 "[ . 1 . 2]" 2
53 1 30 GLN QG 1 31 HIS H . . 4.670 4.321 4.085 4.664 . 0 0 "[ . 1 . 2]" 2
54 1 28 LEU MD1 1 31 HIS H . . 4.710 4.186 3.933 4.470 . 0 0 "[ . 1 . 2]" 2
55 1 13 HIS HB2 1 14 LYS H . . 4.630 4.174 3.915 4.412 . 0 0 "[ . 1 . 2]" 2
56 1 13 HIS HB3 1 14 LYS H . . 4.080 3.506 3.135 4.083 0.003 6 0 "[ . 1 . 2]" 2
57 1 14 LYS H 1 14 LYS HB3 . . 3.380 2.684 2.402 2.865 . 0 0 "[ . 1 . 2]" 2
58 1 14 LYS H 1 14 LYS HB2 . . 3.380 3.221 2.920 3.380 . 0 0 "[ . 1 . 2]" 2
59 1 14 LYS H 1 14 LYS HG2 . . 4.580 4.389 4.270 4.563 . 0 0 "[ . 1 . 2]" 2
60 1 14 LYS H 1 28 LEU MD2 . . 3.930 2.827 2.304 3.534 . 0 0 "[ . 1 . 2]" 2
61 1 13 HIS H 1 13 HIS HB2 . . 3.580 2.895 2.664 3.094 . 0 0 "[ . 1 . 2]" 2
62 1 13 HIS H 1 13 HIS HD2 . . 4.370 3.558 2.906 3.879 . 0 0 "[ . 1 . 2]" 2
63 1 12 PRO HD2 1 13 HIS H . . 4.100 2.981 2.897 3.044 . 0 0 "[ . 1 . 2]" 2
64 1 13 HIS H 1 13 HIS HB3 . . 4.130 3.891 3.770 3.983 . 0 0 "[ . 1 . 2]" 2
65 1 32 GLN HE22 1 32 GLN HG2 . . 3.970 3.604 3.439 3.868 . 0 0 "[ . 1 . 2]" 2
66 1 28 LEU MD2 1 32 GLN HE22 . . 4.260 3.004 2.405 3.804 . 0 0 "[ . 1 . 2]" 2
67 1 15 CYS HA 1 32 GLN HE21 . . 4.640 2.675 1.945 3.626 . 0 0 "[ . 1 . 2]" 2
68 1 15 CYS HA 1 32 GLN HE22 . . 4.640 4.071 3.421 4.640 . 0 0 "[ . 1 . 2]" 2
69 1 28 LEU HG 1 32 GLN HE22 . . 5.490 3.819 3.388 4.534 . 0 0 "[ . 1 . 2]" 2
70 1 28 LEU MD2 1 32 GLN HE21 . . 4.260 2.510 1.877 3.863 . 0 0 "[ . 1 . 2]" 2
71 1 22 PHE H 1 28 LEU MD2 . . 5.230 4.255 3.850 4.646 . 0 0 "[ . 1 . 2]" 2
72 1 22 PHE H 1 28 LEU MD1 . . 5.470 4.015 3.769 4.467 . 0 0 "[ . 1 . 2]" 2
73 1 13 HIS H 1 22 PHE H . . 4.160 3.894 3.517 4.160 . 0 0 "[ . 1 . 2]" 2
74 1 22 PHE H 1 22 PHE QD . . 3.200 2.572 2.341 2.750 . 0 0 "[ . 1 . 2]" 2
75 1 22 PHE H 1 22 PHE QE . . 4.830 4.724 4.531 4.828 . 0 0 "[ . 1 . 2]" 2
76 1 21 SER HA 1 22 PHE H . . 2.860 2.312 2.220 2.411 . 0 0 "[ . 1 . 2]" 2
77 1 21 SER QB 1 22 PHE H . . 3.250 2.683 2.383 3.106 . 0 0 "[ . 1 . 2]" 2
78 1 13 HIS HB2 1 22 PHE H . . 3.890 2.852 2.449 3.366 . 0 0 "[ . 1 . 2]" 2
79 1 13 HIS HB3 1 22 PHE H . . 4.420 4.125 3.601 4.410 . 0 0 "[ . 1 . 2]" 2
80 1 22 PHE H 1 22 PHE HB2 . . 3.370 2.786 2.654 2.874 . 0 0 "[ . 1 . 2]" 2
81 1 11 ARG HB3 1 22 PHE H . . 4.120 3.494 3.133 3.827 . 0 0 "[ . 1 . 2]" 2
82 1 22 PHE H 1 28 LEU HB2 . . 4.660 3.988 3.798 4.207 . 0 0 "[ . 1 . 2]" 2
83 1 36 THR H 1 37 GLY H . . 4.680 3.971 2.895 4.649 . 0 0 "[ . 1 . 2]" 2
84 1 36 THR H 1 36 THR MG . . 3.940 2.468 1.882 3.613 . 0 0 "[ . 1 . 2]" 2
85 1 33 ARG HA 1 36 THR H . . 4.830 3.232 2.771 3.822 . 0 0 "[ . 1 . 2]" 2
86 1 35 HIS HB3 1 36 THR H . . 4.630 3.729 2.818 4.534 . 0 0 "[ . 1 . 2]" 2
87 1 35 HIS HB2 1 36 THR H . . 4.300 2.789 2.005 4.044 . 0 0 "[ . 1 . 2]" 2
88 1 35 HIS H 1 36 THR H . . 3.570 2.354 2.004 2.824 . 0 0 "[ . 1 . 2]" 2
89 1 35 HIS H 1 35 HIS HD2 . . 4.100 3.475 3.158 3.878 . 0 0 "[ . 1 . 2]" 2
90 1 35 HIS H 1 36 THR HA . . 5.500 4.919 4.673 5.280 . 0 0 "[ . 1 . 2]" 2
91 1 35 HIS H 1 36 THR HB . . 5.500 5.405 5.143 5.545 0.045 7 0 "[ . 1 . 2]" 2
92 1 33 ARG HA 1 35 HIS H . . 4.330 3.544 3.419 3.663 . 0 0 "[ . 1 . 2]" 2
93 1 32 GLN HA 1 35 HIS H . . 3.930 3.726 3.600 3.880 . 0 0 "[ . 1 . 2]" 2
94 1 35 HIS H 1 35 HIS HB3 . . 3.740 3.689 3.492 3.779 0.039 5 0 "[ . 1 . 2]" 2
95 1 35 HIS H 1 35 HIS HB2 . . 3.260 2.563 2.197 2.764 . 0 0 "[ . 1 . 2]" 2
96 1 32 GLN HB3 1 35 HIS H . . 5.160 4.872 4.698 5.054 . 0 0 "[ . 1 . 2]" 2
97 1 34 ILE HB 1 35 HIS H . . 4.240 4.199 4.091 4.281 0.041 7 0 "[ . 1 . 2]" 2
98 1 35 HIS H 1 36 THR MG . . 4.910 3.841 2.655 4.655 . 0 0 "[ . 1 . 2]" 2
99 1 34 ILE HG12 1 35 HIS H . . 4.340 3.081 2.665 4.115 . 0 0 "[ . 1 . 2]" 2
100 1 34 ILE HG13 1 35 HIS H . . 4.340 2.743 2.280 3.136 . 0 0 "[ . 1 . 2]" 2
101 1 34 ILE MG 1 35 HIS H . . 4.090 3.876 3.793 3.929 . 0 0 "[ . 1 . 2]" 2
102 1 33 ARG HB3 1 35 HIS H . . 5.090 4.902 4.755 5.095 0.005 3 0 "[ . 1 . 2]" 2
103 1 30 GLN HA 1 33 ARG H . . 4.230 3.891 3.725 4.103 . 0 0 "[ . 1 . 2]" 2
104 1 32 GLN H 1 33 ARG H . . 3.310 2.855 2.711 2.956 . 0 0 "[ . 1 . 2]" 2
105 1 33 ARG H 1 34 ILE H . . 3.400 2.723 2.504 2.873 . 0 0 "[ . 1 . 2]" 2
106 1 33 ARG H 1 33 ARG QD . . 4.220 3.975 3.202 4.220 0.000 3 0 "[ . 1 . 2]" 2
107 1 32 GLN HG3 1 33 ARG H . . 4.790 4.646 4.381 4.792 0.002 11 0 "[ . 1 . 2]" 2
108 1 32 GLN HB2 1 33 ARG H . . 3.920 3.052 2.868 3.289 . 0 0 "[ . 1 . 2]" 2
109 1 33 ARG H 1 33 ARG HG2 . . 3.600 3.159 1.899 3.596 . 0 0 "[ . 1 . 2]" 2
110 1 33 ARG H 1 33 ARG HG3 . . 3.600 2.561 2.158 3.409 . 0 0 "[ . 1 . 2]" 2
111 1 33 ARG H 1 34 ILE MG . . 5.020 3.878 3.516 4.122 . 0 0 "[ . 1 . 2]" 2
112 1 29 ILE H 1 30 GLN H . . 3.350 2.869 2.709 2.945 . 0 0 "[ . 1 . 2]" 2
113 1 28 LEU HA 1 30 GLN H . . 4.980 3.929 3.864 3.970 . 0 0 "[ . 1 . 2]" 2
114 1 30 GLN H 1 31 HIS HB3 . . 4.540 4.332 4.138 4.490 . 0 0 "[ . 1 . 2]" 2
115 1 30 GLN H 1 31 HIS HB2 . . 5.340 5.030 4.881 5.184 . 0 0 "[ . 1 . 2]" 2
116 1 30 GLN H 1 30 GLN QG . . 3.570 2.816 2.432 3.572 0.002 18 0 "[ . 1 . 2]" 2
117 1 30 GLN H 1 30 GLN QB . . 2.880 2.271 2.168 2.400 . 0 0 "[ . 1 . 2]" 2
118 1 29 ILE HB 1 30 GLN H . . 3.250 2.831 2.752 2.931 . 0 0 "[ . 1 . 2]" 2
119 1 29 ILE HG13 1 30 GLN H . . 4.530 4.327 4.255 4.423 . 0 0 "[ . 1 . 2]" 2
120 1 28 LEU HB2 1 30 GLN H . . 5.500 5.491 5.446 5.504 0.004 18 0 "[ . 1 . 2]" 2
121 1 29 ILE HG12 1 30 GLN H . . 5.500 5.161 5.077 5.249 . 0 0 "[ . 1 . 2]" 2
122 1 29 ILE MG 1 30 GLN H . . 3.780 3.572 3.482 3.715 . 0 0 "[ . 1 . 2]" 2
123 1 38 GLU HA 1 39 LYS H . . 3.200 2.321 2.138 2.852 . 0 0 "[ . 1 . 2]" 2
124 1 39 LYS H 1 39 LYS QG . . 4.390 3.435 2.019 4.297 . 0 0 "[ . 1 . 2]" 2
125 1 33 ARG QD 1 34 ILE H . . 5.500 4.964 4.502 5.503 0.003 5 0 "[ . 1 . 2]" 2
126 1 34 ILE H 1 35 HIS HB2 . . 5.500 5.091 4.621 5.303 . 0 0 "[ . 1 . 2]" 2
127 1 34 ILE H 1 35 HIS H . . 3.190 2.757 2.511 2.837 . 0 0 "[ . 1 . 2]" 2
128 1 31 HIS HA 1 34 ILE H . . 4.200 3.514 3.233 3.771 . 0 0 "[ . 1 . 2]" 2
129 1 32 GLN HA 1 34 ILE H . . 4.480 4.176 3.496 4.490 0.010 9 0 "[ . 1 . 2]" 2
130 1 34 ILE H 1 34 ILE HG12 . . 3.780 2.656 2.353 3.441 . 0 0 "[ . 1 . 2]" 2
131 1 34 ILE H 1 34 ILE HG13 . . 3.780 3.466 2.620 3.779 . 0 0 "[ . 1 . 2]" 2
132 1 34 ILE H 1 34 ILE MG . . 3.340 1.902 1.846 2.086 . 0 0 "[ . 1 . 2]" 2
133 1 18 CYS HA 1 20 LYS H . . 5.070 4.910 4.764 5.049 . 0 0 "[ . 1 . 2]" 2
134 1 15 CYS HB3 1 20 LYS H . . 3.310 2.122 1.897 2.889 . 0 0 "[ . 1 . 2]" 2
135 1 15 CYS HB2 1 20 LYS H . . 3.890 3.399 3.101 3.889 . 0 0 "[ . 1 . 2]" 2
136 1 20 LYS H 1 20 LYS HB2 . . 3.120 2.227 2.182 2.401 . 0 0 "[ . 1 . 2]" 2
137 1 20 LYS H 1 20 LYS HB3 . . 3.540 3.513 3.482 3.577 0.037 10 0 "[ . 1 . 2]" 2
138 1 28 LEU HA 1 32 GLN H . . 4.310 3.644 3.501 3.853 . 0 0 "[ . 1 . 2]" 2
139 1 31 HIS HB3 1 32 GLN H . . 3.360 2.501 2.244 2.823 . 0 0 "[ . 1 . 2]" 2
140 1 32 GLN H 1 32 GLN HG3 . . 3.100 2.359 2.054 2.602 . 0 0 "[ . 1 . 2]" 2
141 1 32 GLN H 1 32 GLN HB2 . . 3.160 2.470 2.307 2.674 . 0 0 "[ . 1 . 2]" 2
142 1 32 GLN H 1 33 ARG HB2 . . 5.350 5.056 4.848 5.309 . 0 0 "[ . 1 . 2]" 2
143 1 28 LEU HG 1 32 GLN H . . 4.720 3.691 3.471 3.994 . 0 0 "[ . 1 . 2]" 2
144 1 28 LEU MD1 1 32 GLN H . . 4.310 3.190 2.837 3.613 . 0 0 "[ . 1 . 2]" 2
145 1 31 HIS HD2 1 32 GLN H . . 4.030 2.977 2.685 3.337 . 0 0 "[ . 1 . 2]" 2
146 1 13 HIS HB3 1 28 LEU H . . 4.860 4.694 4.249 4.855 . 0 0 "[ . 1 . 2]" 2
147 1 26 ALA HA 1 28 LEU H . . 4.730 4.458 4.128 4.688 . 0 0 "[ . 1 . 2]" 2
148 1 13 HIS HB2 1 28 LEU H . . 5.030 4.828 4.547 5.017 . 0 0 "[ . 1 . 2]" 2
149 1 28 LEU H 1 28 LEU HG . . 4.710 4.428 4.352 4.469 . 0 0 "[ . 1 . 2]" 2
150 1 28 LEU H 1 29 ILE HG13 . . 4.990 4.281 4.140 4.378 . 0 0 "[ . 1 . 2]" 2
151 1 28 LEU H 1 28 LEU MD2 . . 4.630 4.199 4.149 4.247 . 0 0 "[ . 1 . 2]" 2
152 1 28 LEU H 1 28 LEU MD1 . . 4.940 4.127 4.068 4.207 . 0 0 "[ . 1 . 2]" 2
153 1 28 LEU H 1 29 ILE H . . 3.130 2.693 2.560 2.798 . 0 0 "[ . 1 . 2]" 2
154 1 28 LEU H 1 30 GLN H . . 4.330 3.953 3.855 4.050 . 0 0 "[ . 1 . 2]" 2
155 1 22 PHE HB3 1 28 LEU H . . 4.260 3.848 3.586 4.072 . 0 0 "[ . 1 . 2]" 2
156 1 22 PHE HB2 1 28 LEU H . . 4.230 3.213 2.986 3.516 . 0 0 "[ . 1 . 2]" 2
157 1 28 LEU H 1 28 LEU HB3 . . 3.010 2.425 2.335 2.483 . 0 0 "[ . 1 . 2]" 2
158 1 28 LEU H 1 28 LEU HB2 . . 3.210 2.620 2.543 2.728 . 0 0 "[ . 1 . 2]" 2
159 1 26 ALA H 1 27 HIS H . . 4.710 2.832 2.476 2.987 . 0 0 "[ . 1 . 2]" 2
160 1 22 PHE HB3 1 27 HIS H . . 4.810 4.563 4.341 4.697 . 0 0 "[ . 1 . 2]" 2
161 1 27 HIS H 1 27 HIS HB2 . . 3.200 2.457 2.374 2.603 . 0 0 "[ . 1 . 2]" 2
162 1 27 HIS H 1 27 HIS HB3 . . 3.590 3.586 3.574 3.592 0.002 9 0 "[ . 1 . 2]" 2
163 1 24 GLN HB3 1 27 HIS H . . 3.910 3.467 2.981 3.788 . 0 0 "[ . 1 . 2]" 2
164 1 24 GLN HB2 1 27 HIS H . . 3.440 2.997 2.663 3.271 . 0 0 "[ . 1 . 2]" 2
165 1 10 GLU HA 1 11 ARG H . . 3.420 2.414 2.140 3.447 0.027 4 0 "[ . 1 . 2]" 2
166 1 11 ARG H 1 12 PRO HD2 . . 5.040 4.801 4.724 4.837 . 0 0 "[ . 1 . 2]" 2
167 1 11 ARG H 1 11 ARG HB2 . . 3.920 2.556 2.304 2.799 . 0 0 "[ . 1 . 2]" 2
168 1 24 GLN H 1 27 HIS H . . 4.260 4.144 3.861 4.261 0.001 5 0 "[ . 1 . 2]" 2
169 1 21 SER H 1 21 SER QB . . 3.350 2.839 2.413 3.222 . 0 0 "[ . 1 . 2]" 2
170 1 20 LYS HG3 1 21 SER H . . 5.110 4.798 4.511 5.111 0.001 15 0 "[ . 1 . 2]" 2
171 1 20 LYS HB3 1 21 SER H . . 3.420 3.046 2.153 3.397 . 0 0 "[ . 1 . 2]" 2
172 1 23 ILE H 1 24 GLN H . . 3.930 2.584 2.365 2.842 . 0 0 "[ . 1 . 2]" 2
173 1 22 PHE HB3 1 24 GLN H . . 3.700 3.224 2.921 3.472 . 0 0 "[ . 1 . 2]" 2
174 1 24 GLN H 1 27 HIS HB2 . . 3.920 3.150 3.009 3.317 . 0 0 "[ . 1 . 2]" 2
175 1 22 PHE HB2 1 24 GLN H . . 4.290 3.986 3.591 4.270 . 0 0 "[ . 1 . 2]" 2
176 1 24 GLN H 1 24 GLN HG3 . . 4.410 3.435 2.516 4.198 . 0 0 "[ . 1 . 2]" 2
177 1 23 ILE HB 1 24 GLN H . . 3.580 2.405 2.159 2.633 . 0 0 "[ . 1 . 2]" 2
178 1 24 GLN H 1 24 GLN HB2 . . 3.540 2.468 2.341 2.626 . 0 0 "[ . 1 . 2]" 2
179 1 17 GLU H 1 18 CYS H . . 3.070 2.478 1.962 3.053 . 0 0 "[ . 1 . 2]" 2
180 1 16 ASN HA 1 18 CYS H . . 5.140 4.776 4.360 5.134 . 0 0 "[ . 1 . 2]" 2
181 1 18 CYS H 1 19 GLY HA2 . . 4.700 4.306 4.080 4.513 . 0 0 "[ . 1 . 2]" 2
182 1 15 CYS HB3 1 18 CYS H . . 3.890 3.191 2.838 3.681 . 0 0 "[ . 1 . 2]" 2
183 1 18 CYS H 1 18 CYS HB3 . . 3.490 2.992 2.824 3.216 . 0 0 "[ . 1 . 2]" 2
184 1 17 GLU QB 1 18 CYS H . . 3.140 2.317 1.994 2.664 . 0 0 "[ . 1 . 2]" 2
185 1 27 HIS HA 1 27 HIS HD2 . . 3.350 2.341 2.236 2.491 . 0 0 "[ . 1 . 2]" 2
186 1 27 HIS HD2 1 30 GLN QB . . 5.000 4.834 4.595 4.984 . 0 0 "[ . 1 . 2]" 2
187 1 26 ALA MB 1 27 HIS HD2 . . 3.920 3.548 3.190 3.898 . 0 0 "[ . 1 . 2]" 2
188 1 24 GLN HB2 1 27 HIS HD2 . . 4.690 4.313 3.869 4.608 . 0 0 "[ . 1 . 2]" 2
189 1 18 CYS HB2 1 35 HIS HE1 . . 4.080 3.940 3.712 4.085 0.005 17 0 "[ . 1 . 2]" 2
190 1 17 GLU QB 1 35 HIS HE1 . . 4.610 3.614 2.861 4.004 . 0 0 "[ . 1 . 2]" 2
191 1 20 LYS HB2 1 31 HIS HE1 . . 5.220 3.500 2.623 4.299 . 0 0 "[ . 1 . 2]" 2
192 1 27 HIS HB2 1 27 HIS HE1 . . 5.020 4.772 4.749 4.801 . 0 0 "[ . 1 . 2]" 2
193 1 24 GLN HG2 1 27 HIS HE1 . . 5.020 4.184 3.156 5.014 . 0 0 "[ . 1 . 2]" 2
194 1 23 ILE MD 1 27 HIS HE1 . . 4.660 3.901 3.169 4.463 . 0 0 "[ . 1 . 2]" 2
195 1 18 CYS HA 1 35 HIS HE1 . . 4.730 4.561 4.057 4.734 0.004 20 0 "[ . 1 . 2]" 2
196 1 17 GLU HA 1 18 CYS HA . . 4.910 4.560 4.534 4.585 . 0 0 "[ . 1 . 2]" 2
197 1 18 CYS HA 1 18 CYS HB2 . . 2.970 2.469 2.423 2.520 . 0 0 "[ . 1 . 2]" 2
198 1 17 GLU QB 1 18 CYS HA . . 4.900 4.051 3.941 4.212 . 0 0 "[ . 1 . 2]" 2
199 1 21 SER HA 1 22 PHE QD . . 3.630 2.774 2.479 3.101 . 0 0 "[ . 1 . 2]" 2
200 1 21 SER HA 1 22 PHE QE . . 4.440 3.973 3.548 4.437 . 0 0 "[ . 1 . 2]" 2
201 1 21 SER HA 1 22 PHE HB2 . . 4.660 4.545 4.489 4.625 . 0 0 "[ . 1 . 2]" 2
202 1 11 ARG HB2 1 21 SER HA . . 4.660 4.208 3.816 4.566 . 0 0 "[ . 1 . 2]" 2
203 1 14 LYS HG3 1 21 SER HA . . 4.540 3.746 3.297 4.260 . 0 0 "[ . 1 . 2]" 2
204 1 21 SER HA 1 28 LEU MD1 . . 4.690 3.543 3.056 3.915 . 0 0 "[ . 1 . 2]" 2
205 1 22 PHE QD 1 28 LEU MD1 . . 3.280 2.160 1.977 2.581 . 0 0 "[ . 1 . 2]" 2
206 1 22 PHE QD 1 23 ILE H . . 5.390 3.970 3.727 4.260 . 0 0 "[ . 1 . 2]" 2
207 1 22 PHE QD 1 27 HIS HA . . 5.120 4.423 4.279 4.671 . 0 0 "[ . 1 . 2]" 2
208 1 22 PHE QD 1 27 HIS HB2 . . 3.700 3.120 2.911 3.311 . 0 0 "[ . 1 . 2]" 2
209 1 22 PHE QD 1 27 HIS HB3 . . 3.460 2.102 1.994 2.446 . 0 0 "[ . 1 . 2]" 2
210 1 13 HIS HB2 1 22 PHE QD . . 4.380 3.994 3.704 4.376 . 0 0 "[ . 1 . 2]" 2
211 1 22 PHE QD 1 31 HIS HB2 . . 5.500 4.526 4.335 4.680 . 0 0 "[ . 1 . 2]" 2
212 1 22 PHE QD 1 28 LEU HG . . 4.820 4.681 4.461 4.820 0.000 19 0 "[ . 1 . 2]" 2
213 1 22 PHE QD 1 28 LEU HB2 . . 3.620 2.609 2.248 2.779 . 0 0 "[ . 1 . 2]" 2
214 1 15 CYS HB2 1 22 PHE QE . . 3.690 2.817 2.503 3.144 . 0 0 "[ . 1 . 2]" 2
215 1 22 PHE QE 1 28 LEU MD1 . . 3.720 2.222 1.993 2.478 . 0 0 "[ . 1 . 2]" 2
216 1 15 CYS HB3 1 22 PHE QE . . 4.210 4.132 3.908 4.209 . 0 0 "[ . 1 . 2]" 2
217 1 22 PHE QE 1 31 HIS HB3 . . 4.890 3.240 3.031 3.473 . 0 0 "[ . 1 . 2]" 2
218 1 20 LYS HB2 1 22 PHE QE . . 4.150 3.132 2.778 3.548 . 0 0 "[ . 1 . 2]" 2
219 1 20 LYS HB3 1 22 PHE QE . . 3.990 2.786 2.234 3.187 . 0 0 "[ . 1 . 2]" 2
220 1 22 PHE HZ 1 31 HIS HE1 . . 4.890 3.840 3.519 4.431 . 0 0 "[ . 1 . 2]" 2
221 1 22 PHE HZ 1 31 HIS HB3 . . 4.290 3.153 2.977 3.399 . 0 0 "[ . 1 . 2]" 2
222 1 22 PHE HZ 1 31 HIS HB2 . . 3.780 2.462 2.158 2.692 . 0 0 "[ . 1 . 2]" 2
223 1 20 LYS HB2 1 22 PHE HZ . . 4.300 3.860 3.505 4.180 . 0 0 "[ . 1 . 2]" 2
224 1 20 LYS HB3 1 22 PHE HZ . . 3.980 3.266 2.890 3.881 . 0 0 "[ . 1 . 2]" 2
225 1 35 HIS HA 1 35 HIS HD2 . . 5.040 4.651 4.442 4.760 . 0 0 "[ . 1 . 2]" 2
226 1 35 HIS HB2 1 35 HIS HD2 . . 3.410 2.698 2.689 2.724 . 0 0 "[ . 1 . 2]" 2
227 1 32 GLN HG2 1 35 HIS HD2 . . 3.900 3.613 3.108 3.903 0.003 19 0 "[ . 1 . 2]" 2
228 1 32 GLN HB3 1 35 HIS HD2 . . 4.730 4.126 3.395 4.701 . 0 0 "[ . 1 . 2]" 2
229 1 17 GLU QB 1 35 HIS HD2 . . 3.930 2.542 2.246 2.914 . 0 0 "[ . 1 . 2]" 2
230 1 28 LEU HA 1 31 HIS HD2 . . 4.550 4.060 3.569 4.551 0.001 15 0 "[ . 1 . 2]" 2
231 1 31 HIS HB3 1 31 HIS HD2 . . 3.620 2.790 2.712 2.877 . 0 0 "[ . 1 . 2]" 2
232 1 15 CYS HB2 1 31 HIS HD2 . . 2.980 2.679 2.300 2.980 . 0 0 "[ . 1 . 2]" 2
233 1 15 CYS HB3 1 19 GLY HA3 . . 5.320 4.459 4.110 4.786 . 0 0 "[ . 1 . 2]" 2
234 1 18 CYS HB2 1 19 GLY HA3 . . 5.500 4.665 4.461 4.827 . 0 0 "[ . 1 . 2]" 2
235 1 14 LYS QD 1 19 GLY HA3 . . 5.460 5.004 3.930 5.461 0.001 10 0 "[ . 1 . 2]" 2
236 1 18 CYS HA 1 19 GLY HA3 . . 5.010 4.539 4.521 4.577 . 0 0 "[ . 1 . 2]" 2
237 1 18 CYS HA 1 19 GLY HA2 . . 5.410 5.081 4.986 5.158 . 0 0 "[ . 1 . 2]" 2
238 1 14 LYS QD 1 19 GLY HA2 . . 4.410 4.076 3.049 4.413 0.003 14 0 "[ . 1 . 2]" 2
239 1 42 GLY HA3 1 43 PRO QD . . 3.500 2.472 1.968 3.464 . 0 0 "[ . 1 . 2]" 2
240 1 26 ALA MB 1 29 ILE H . . 5.120 4.891 4.724 5.002 . 0 0 "[ . 1 . 2]" 2
241 1 26 ALA MB 1 30 GLN H . . 4.900 4.860 4.719 4.904 0.004 4 0 "[ . 1 . 2]" 2
242 1 26 ALA MB 1 27 HIS H . . 3.470 2.635 2.433 2.816 . 0 0 "[ . 1 . 2]" 2
243 1 26 ALA MB 1 27 HIS HB3 . . 5.500 5.307 5.210 5.392 . 0 0 "[ . 1 . 2]" 2
244 1 26 ALA MB 1 30 GLN QG . . 4.820 3.816 3.497 4.260 . 0 0 "[ . 1 . 2]" 2
245 1 24 GLN HB3 1 26 ALA MB . . 3.930 3.170 2.784 3.561 . 0 0 "[ . 1 . 2]" 2
246 1 26 ALA MB 1 29 ILE HB . . 4.380 4.169 4.054 4.277 . 0 0 "[ . 1 . 2]" 2
247 1 22 PHE H 1 22 PHE HB3 . . 4.100 3.858 3.786 3.902 . 0 0 "[ . 1 . 2]" 2
248 1 22 PHE HB3 1 23 ILE HB . . 4.570 4.498 4.317 4.574 0.004 18 0 "[ . 1 . 2]" 2
249 1 22 PHE HB3 1 28 LEU HB2 . . 4.590 4.106 3.843 4.453 . 0 0 "[ . 1 . 2]" 2
250 1 22 PHE HB3 1 23 ILE MD . . 5.500 4.710 3.364 5.500 0.000 6 0 "[ . 1 . 2]" 2
251 1 22 PHE HB3 1 28 LEU MD1 . . 5.500 4.972 4.752 5.396 . 0 0 "[ . 1 . 2]" 2
252 1 13 HIS HD2 1 22 PHE HB2 . . 5.100 4.453 3.895 4.967 . 0 0 "[ . 1 . 2]" 2
253 1 22 PHE HB2 1 28 LEU HB3 . . 4.360 3.945 3.673 4.129 . 0 0 "[ . 1 . 2]" 2
254 1 11 ARG HB3 1 22 PHE HB2 . . 5.490 5.275 4.992 5.491 0.001 14 0 "[ . 1 . 2]" 2
255 1 22 PHE HB2 1 28 LEU HB2 . . 3.820 2.580 2.300 2.954 . 0 0 "[ . 1 . 2]" 2
256 1 23 ILE H 1 23 ILE MG . . 4.630 3.770 3.753 3.788 . 0 0 "[ . 1 . 2]" 2
257 1 23 ILE MG 1 27 HIS HE1 . . 4.930 4.333 3.775 4.827 . 0 0 "[ . 1 . 2]" 2
258 1 23 ILE MG 1 24 GLN H . . 4.210 3.244 2.987 3.483 . 0 0 "[ . 1 . 2]" 2
259 1 23 ILE MG 1 24 GLN HA . . 4.720 3.600 3.490 3.772 . 0 0 "[ . 1 . 2]" 2
260 1 12 PRO HD2 1 23 ILE MG . . 4.500 4.216 3.840 4.400 . 0 0 "[ . 1 . 2]" 2
261 1 23 ILE MG 1 24 GLN HG3 . . 4.040 3.238 2.194 4.040 . 0 0 "[ . 1 . 2]" 2
262 1 33 ARG HB3 1 33 ARG QD . . 3.460 2.451 2.074 2.901 . 0 0 "[ . 1 . 2]" 2
263 1 11 ARG HA 1 11 ARG QD . . 4.670 3.122 1.989 4.033 . 0 0 "[ . 1 . 2]" 2
264 1 11 ARG HB3 1 11 ARG QD . . 3.570 2.790 2.139 3.281 . 0 0 "[ . 1 . 2]" 2
265 1 11 ARG QD 1 21 SER QB . . 4.690 3.064 1.919 4.569 . 0 0 "[ . 1 . 2]" 2
266 1 29 ILE MG 1 30 GLN HA . . 3.760 3.492 3.351 3.651 . 0 0 "[ . 1 . 2]" 2
267 1 29 ILE MG 1 30 GLN QB . . 4.840 4.603 4.502 4.708 . 0 0 "[ . 1 . 2]" 2
268 1 33 ARG HB3 1 34 ILE MG . . 4.850 4.202 3.932 4.580 . 0 0 "[ . 1 . 2]" 2
269 1 31 HIS HE1 1 34 ILE MG . . 4.460 4.162 3.734 4.479 0.019 9 0 "[ . 1 . 2]" 2
270 1 14 LYS QE 1 16 ASN HA . . 4.550 3.705 2.797 4.492 . 0 0 "[ . 1 . 2]" 2
271 1 14 LYS QE 1 19 GLY HA3 . . 4.280 3.612 2.969 4.284 0.004 4 0 "[ . 1 . 2]" 2
272 1 14 LYS QE 1 19 GLY HA2 . . 3.890 2.605 2.042 3.292 . 0 0 "[ . 1 . 2]" 2
273 1 14 LYS QE 1 14 LYS HG3 . . 3.900 2.731 2.221 3.297 . 0 0 "[ . 1 . 2]" 2
274 1 27 HIS H 1 28 LEU HB3 . . 5.160 4.871 4.718 4.991 . 0 0 "[ . 1 . 2]" 2
275 1 22 PHE HB3 1 28 LEU HB3 . . 5.500 5.329 5.111 5.503 0.003 20 0 "[ . 1 . 2]" 2
276 1 22 PHE QD 1 28 LEU HB3 . . 4.450 4.288 3.974 4.452 0.002 7 0 "[ . 1 . 2]" 2
277 1 13 HIS HB3 1 28 LEU HB3 . . 3.950 3.181 2.817 3.373 . 0 0 "[ . 1 . 2]" 2
278 1 28 LEU HB3 1 28 LEU MD2 . . 3.210 2.224 2.126 2.342 . 0 0 "[ . 1 . 2]" 2
279 1 28 LEU HB2 1 29 ILE H . . 4.180 3.739 3.671 3.827 . 0 0 "[ . 1 . 2]" 2
280 1 22 PHE QE 1 28 LEU HB2 . . 4.820 4.101 3.588 4.311 . 0 0 "[ . 1 . 2]" 2
281 1 21 SER QB 1 22 PHE QD . . 4.980 4.320 3.984 4.668 . 0 0 "[ . 1 . 2]" 2
282 1 11 ARG HB2 1 21 SER QB . . 3.470 2.069 1.968 2.565 . 0 0 "[ . 1 . 2]" 2
283 1 14 LYS HG3 1 21 SER QB . . 4.040 3.168 2.669 3.886 . 0 0 "[ . 1 . 2]" 2
284 1 31 HIS HE1 1 34 ILE MD . . 3.350 2.192 1.957 2.490 . 0 0 "[ . 1 . 2]" 2
285 1 34 ILE H 1 34 ILE MD . . 4.470 3.928 3.760 4.093 . 0 0 "[ . 1 . 2]" 2
286 1 31 HIS HA 1 34 ILE MD . . 4.630 4.215 3.748 4.668 0.038 9 0 "[ . 1 . 2]" 2
287 1 34 ILE HB 1 34 ILE MD . . 3.260 2.321 2.128 2.474 . 0 0 "[ . 1 . 2]" 2
288 1 23 ILE HA 1 23 ILE MD . . 4.050 3.695 3.234 3.901 . 0 0 "[ . 1 . 2]" 2
289 1 23 ILE HB 1 23 ILE MD . . 3.430 2.231 2.117 2.324 . 0 0 "[ . 1 . 2]" 2
290 1 23 ILE H 1 23 ILE MD . . 4.920 2.916 1.833 3.571 . 0 0 "[ . 1 . 2]" 2
291 1 23 ILE HB 1 27 HIS HE1 . . 4.830 3.564 2.908 4.144 . 0 0 "[ . 1 . 2]" 2
292 1 29 ILE HA 1 32 GLN H . . 4.320 4.037 3.816 4.313 . 0 0 "[ . 1 . 2]" 2
293 1 29 ILE HA 1 32 GLN HG3 . . 3.980 3.811 3.433 3.984 0.004 7 0 "[ . 1 . 2]" 2
294 1 28 LEU HB3 1 29 ILE HA . . 4.580 4.207 4.134 4.314 . 0 0 "[ . 1 . 2]" 2
295 1 28 LEU H 1 29 ILE HA . . 5.500 5.261 5.149 5.348 . 0 0 "[ . 1 . 2]" 2
296 1 29 ILE HA 1 32 GLN HB2 . . 3.580 3.271 2.996 3.515 . 0 0 "[ . 1 . 2]" 2
297 1 29 ILE HA 1 29 ILE HG13 . . 3.240 2.785 2.650 2.941 . 0 0 "[ . 1 . 2]" 2
298 1 29 ILE HA 1 29 ILE HG12 . . 3.270 2.696 2.592 2.840 . 0 0 "[ . 1 . 2]" 2
299 1 28 LEU MD2 1 29 ILE HA . . 4.940 4.445 4.036 4.584 . 0 0 "[ . 1 . 2]" 2
300 1 28 LEU MD1 1 29 ILE HA . . 5.490 4.736 4.473 4.920 . 0 0 "[ . 1 . 2]" 2
301 1 29 ILE HA 1 29 ILE MG . . 3.110 2.414 2.312 2.484 . 0 0 "[ . 1 . 2]" 2
302 1 16 ASN QB 1 17 GLU HA . . 4.670 4.141 3.847 4.363 . 0 0 "[ . 1 . 2]" 2
303 1 28 LEU HB3 1 29 ILE MD . . 4.900 4.515 4.252 4.748 . 0 0 "[ . 1 . 2]" 2
304 1 29 ILE H 1 29 ILE MD . . 4.140 3.274 3.050 3.443 . 0 0 "[ . 1 . 2]" 2
305 1 29 ILE HA 1 29 ILE MD . . 4.040 3.868 3.850 3.895 . 0 0 "[ . 1 . 2]" 2
306 1 25 SER HB3 1 29 ILE MD . . 4.850 3.605 2.017 4.153 . 0 0 "[ . 1 . 2]" 2
307 1 25 SER HB2 1 29 ILE MD . . 4.850 2.598 2.100 4.097 . 0 0 "[ . 1 . 2]" 2
308 1 29 ILE HB 1 29 ILE MD . . 3.410 2.260 2.108 2.391 . 0 0 "[ . 1 . 2]" 2
309 1 28 LEU H 1 29 ILE HB . . 4.870 4.751 4.559 4.867 . 0 0 "[ . 1 . 2]" 2
310 1 29 ILE HB 1 30 GLN QB . . 4.690 4.468 4.322 4.604 . 0 0 "[ . 1 . 2]" 2
311 1 34 ILE H 1 34 ILE HB . . 3.620 3.590 3.568 3.620 0.000 3 0 "[ . 1 . 2]" 2
312 1 13 HIS HD2 1 23 ILE HA . . 4.250 3.728 3.264 4.221 . 0 0 "[ . 1 . 2]" 2
313 1 23 ILE HA 1 23 ILE HG13 . . 3.780 2.638 2.259 2.910 . 0 0 "[ . 1 . 2]" 2
314 1 23 ILE HA 1 23 ILE HG12 . . 3.780 2.970 2.627 3.567 . 0 0 "[ . 1 . 2]" 2
315 1 23 ILE HA 1 23 ILE MG . . 3.220 2.343 2.287 2.398 . 0 0 "[ . 1 . 2]" 2
316 1 12 PRO HA 1 13 HIS H . . 3.350 3.320 3.291 3.357 0.007 10 0 "[ . 1 . 2]" 2
317 1 33 ARG HB3 1 34 ILE HA . . 4.730 4.355 4.064 4.728 . 0 0 "[ . 1 . 2]" 2
318 1 34 ILE HA 1 34 ILE HB . . 2.900 2.360 2.326 2.391 . 0 0 "[ . 1 . 2]" 2
319 1 34 ILE HA 1 34 ILE MD . . 4.190 4.092 3.569 4.166 . 0 0 "[ . 1 . 2]" 2
320 1 34 ILE HA 1 34 ILE MG . . 3.100 2.466 2.425 2.507 . 0 0 "[ . 1 . 2]" 2
321 1 35 HIS HB2 1 36 THR HA . . 5.080 4.449 3.951 5.048 . 0 0 "[ . 1 . 2]" 2
322 1 31 HIS HD2 1 32 GLN HG3 . . 3.970 3.240 2.728 3.938 . 0 0 "[ . 1 . 2]" 2
323 1 32 GLN HG3 1 35 HIS HD2 . . 4.850 4.816 4.613 4.855 0.005 7 0 "[ . 1 . 2]" 2
324 1 32 GLN HA 1 32 GLN HG3 . . 3.700 3.051 2.870 3.218 . 0 0 "[ . 1 . 2]" 2
325 1 32 GLN H 1 32 GLN HG2 . . 3.770 3.369 3.060 3.680 . 0 0 "[ . 1 . 2]" 2
326 1 31 HIS HD2 1 32 GLN HG2 . . 3.990 3.282 2.902 3.677 . 0 0 "[ . 1 . 2]" 2
327 1 28 LEU HG 1 32 GLN HG2 . . 4.240 3.744 3.229 3.997 . 0 0 "[ . 1 . 2]" 2
328 1 28 LEU MD1 1 32 GLN HG2 . . 3.760 2.942 2.606 3.427 . 0 0 "[ . 1 . 2]" 2
329 1 17 GLU HG2 1 35 HIS HB3 . . 4.970 3.934 2.002 4.967 . 0 0 "[ . 1 . 2]" 2
330 1 25 SER HA 1 29 ILE MD . . 5.020 3.929 3.458 4.423 . 0 0 "[ . 1 . 2]" 2
331 1 25 SER HA 1 28 LEU MD2 . . 4.250 3.681 3.384 3.976 . 0 0 "[ . 1 . 2]" 2
332 1 14 LYS HB3 1 15 CYS H . . 4.490 4.049 3.783 4.254 . 0 0 "[ . 1 . 2]" 2
333 1 14 LYS HB3 1 21 SER QB . . 4.860 4.557 4.121 4.866 0.006 10 0 "[ . 1 . 2]" 2
334 1 14 LYS HB3 1 14 LYS QE . . 4.910 3.482 2.239 3.995 . 0 0 "[ . 1 . 2]" 2
335 1 14 LYS HB2 1 21 SER QB . . 4.860 3.098 2.668 3.420 . 0 0 "[ . 1 . 2]" 2
336 1 14 LYS HB2 1 15 CYS H . . 4.490 4.040 3.932 4.266 . 0 0 "[ . 1 . 2]" 2
337 1 14 LYS HB2 1 14 LYS QE . . 4.910 3.963 3.403 4.180 . 0 0 "[ . 1 . 2]" 2
338 1 25 SER HA 1 28 LEU H . . 4.110 3.355 3.199 3.524 . 0 0 "[ . 1 . 2]" 2
339 1 13 HIS HD2 1 25 SER HA . . 4.670 3.885 3.443 4.492 . 0 0 "[ . 1 . 2]" 2
340 1 25 SER HA 1 27 HIS H . . 5.200 4.189 3.937 4.359 . 0 0 "[ . 1 . 2]" 2
341 1 13 HIS HB3 1 25 SER HA . . 4.320 3.255 2.842 3.946 . 0 0 "[ . 1 . 2]" 2
342 1 25 SER HA 1 28 LEU HB3 . . 3.550 2.971 2.807 3.223 . 0 0 "[ . 1 . 2]" 2
343 1 25 SER HA 1 29 ILE HG13 . . 4.710 3.890 3.672 4.273 . 0 0 "[ . 1 . 2]" 2
344 1 25 SER HA 1 28 LEU HB2 . . 4.060 3.870 3.585 4.057 . 0 0 "[ . 1 . 2]" 2
345 1 20 LYS HB2 1 20 LYS HE2 . . 5.500 4.280 3.509 4.896 . 0 0 "[ . 1 . 2]" 2
346 1 20 LYS HB2 1 20 LYS HE3 . . 5.500 4.488 3.401 5.257 . 0 0 "[ . 1 . 2]" 2
347 1 20 LYS HB3 1 20 LYS HE2 . . 5.500 3.982 2.161 4.899 . 0 0 "[ . 1 . 2]" 2
348 1 20 LYS HB3 1 20 LYS HE3 . . 5.500 4.173 2.107 4.921 . 0 0 "[ . 1 . 2]" 2
349 1 24 GLN HG3 1 27 HIS HE1 . . 5.020 3.345 2.402 4.457 . 0 0 "[ . 1 . 2]" 2
350 1 24 GLN HA 1 24 GLN HG3 . . 4.090 3.452 2.884 3.817 . 0 0 "[ . 1 . 2]" 2
351 1 24 GLN H 1 24 GLN HG2 . . 4.410 3.315 2.606 4.019 . 0 0 "[ . 1 . 2]" 2
352 1 24 GLN HA 1 24 GLN HG2 . . 4.090 2.674 2.279 3.105 . 0 0 "[ . 1 . 2]" 2
353 1 23 ILE MG 1 24 GLN HG2 . . 4.040 2.708 2.166 3.341 . 0 0 "[ . 1 . 2]" 2
354 1 15 CYS HA 1 17 GLU H . . 4.850 3.813 3.378 4.284 . 0 0 "[ . 1 . 2]" 2
355 1 15 CYS HA 1 31 HIS HD2 . . 5.230 4.243 3.814 4.430 . 0 0 "[ . 1 . 2]" 2
356 1 31 HIS HD2 1 32 GLN HA . . 3.620 2.954 2.536 3.363 . 0 0 "[ . 1 . 2]" 2
357 1 32 GLN HA 1 35 HIS HD2 . . 3.220 2.171 1.999 2.481 . 0 0 "[ . 1 . 2]" 2
358 1 31 HIS HA 1 32 GLN HA . . 5.080 4.898 4.838 4.931 . 0 0 "[ . 1 . 2]" 2
359 1 32 GLN HA 1 35 HIS HB2 . . 4.300 3.672 2.830 4.301 0.001 3 0 "[ . 1 . 2]" 2
360 1 32 GLN HA 1 32 GLN HG2 . . 3.200 2.390 2.309 2.498 . 0 0 "[ . 1 . 2]" 2
361 1 28 LEU MD1 1 32 GLN HA . . 4.660 4.040 3.785 4.483 . 0 0 "[ . 1 . 2]" 2
362 1 31 HIS HA 1 33 ARG H . . 4.620 3.667 3.494 3.820 . 0 0 "[ . 1 . 2]" 2
363 1 22 PHE QE 1 31 HIS HA . . 5.120 4.929 4.699 5.088 . 0 0 "[ . 1 . 2]" 2
364 1 28 LEU HA 1 31 HIS HA . . 5.170 4.970 4.843 5.078 . 0 0 "[ . 1 . 2]" 2
365 1 31 HIS HA 1 31 HIS HB2 . . 2.890 2.339 2.301 2.395 . 0 0 "[ . 1 . 2]" 2
366 1 30 GLN QB 1 31 HIS HA . . 4.770 3.912 3.790 4.038 . 0 0 "[ . 1 . 2]" 2
367 1 31 HIS HA 1 34 ILE HB . . 5.500 5.488 5.000 5.535 0.035 19 0 "[ . 1 . 2]" 2
368 1 31 HIS HA 1 34 ILE MG . . 4.150 2.595 2.308 2.746 . 0 0 "[ . 1 . 2]" 2
369 1 30 GLN HA 1 33 ARG QD . . 3.660 2.962 2.104 3.507 . 0 0 "[ . 1 . 2]" 2
370 1 30 GLN HA 1 30 GLN QG . . 3.520 2.542 2.142 3.011 . 0 0 "[ . 1 . 2]" 2
371 1 18 CYS HB2 1 19 GLY H . . 4.650 3.637 3.419 3.930 . 0 0 "[ . 1 . 2]" 2
372 1 18 CYS H 1 18 CYS HB2 . . 4.120 3.716 3.649 3.809 . 0 0 "[ . 1 . 2]" 2
373 1 17 GLU QB 1 18 CYS HB2 . . 5.500 4.948 4.855 5.030 . 0 0 "[ . 1 . 2]" 2
374 1 18 CYS HB2 1 20 LYS HB2 . . 5.500 4.793 4.507 5.311 . 0 0 "[ . 1 . 2]" 2
375 1 17 GLU QB 1 18 CYS HB3 . . 4.470 3.645 3.491 3.711 . 0 0 "[ . 1 . 2]" 2
376 1 18 CYS HB3 1 35 HIS HE1 . . 3.270 2.412 2.222 2.538 . 0 0 "[ . 1 . 2]" 2
377 1 17 GLU HA 1 17 GLU HG3 . . 3.960 3.497 2.375 3.834 . 0 0 "[ . 1 . 2]" 2
378 1 17 GLU HA 1 17 GLU HG2 . . 3.960 3.047 2.533 3.740 . 0 0 "[ . 1 . 2]" 2
379 1 33 ARG HA 1 33 ARG QD . . 4.190 3.762 2.185 4.220 0.030 8 0 "[ . 1 . 2]" 2
380 1 32 GLN HB3 1 33 ARG HA . . 5.040 4.399 4.266 4.566 . 0 0 "[ . 1 . 2]" 2
381 1 33 ARG HA 1 33 ARG HG3 . . 3.970 3.255 2.963 3.872 . 0 0 "[ . 1 . 2]" 2
382 1 33 ARG HA 1 36 THR MG . . 4.190 2.838 1.795 4.195 0.005 19 0 "[ . 1 . 2]" 2
383 1 20 LYS HA 1 21 SER H . . 2.660 2.239 2.147 2.544 . 0 0 "[ . 1 . 2]" 2
384 1 20 LYS HA 1 20 LYS HG3 . . 3.780 2.984 2.568 3.709 . 0 0 "[ . 1 . 2]" 2
385 1 23 ILE HB 1 27 HIS HB2 . . 5.500 5.090 4.773 5.362 . 0 0 "[ . 1 . 2]" 2
386 1 27 HIS HB2 1 28 LEU HB3 . . 5.500 4.781 4.621 4.955 . 0 0 "[ . 1 . 2]" 2
387 1 24 GLN HB2 1 27 HIS HB2 . . 4.410 3.562 3.239 3.950 . 0 0 "[ . 1 . 2]" 2
388 1 24 GLN H 1 27 HIS HB3 . . 4.580 4.459 4.349 4.552 . 0 0 "[ . 1 . 2]" 2
389 1 27 HIS HB3 1 30 GLN QB . . 5.170 5.030 4.776 5.166 . 0 0 "[ . 1 . 2]" 2
390 1 22 PHE QD 1 28 LEU HA . . 3.770 3.294 3.146 3.488 . 0 0 "[ . 1 . 2]" 2
391 1 22 PHE QE 1 28 LEU HA . . 4.060 3.376 3.120 3.515 . 0 0 "[ . 1 . 2]" 2
392 1 28 LEU HA 1 31 HIS HB3 . . 3.180 2.201 2.001 2.449 . 0 0 "[ . 1 . 2]" 2
393 1 28 LEU HA 1 31 HIS HB2 . . 3.740 3.434 3.297 3.562 . 0 0 "[ . 1 . 2]" 2
394 1 22 PHE HB2 1 28 LEU HA . . 4.580 3.880 3.692 4.163 . 0 0 "[ . 1 . 2]" 2
395 1 28 LEU HA 1 28 LEU HG . . 3.820 3.140 3.047 3.236 . 0 0 "[ . 1 . 2]" 2
396 1 28 LEU HA 1 28 LEU MD1 . . 3.050 2.156 1.991 2.347 . 0 0 "[ . 1 . 2]" 2
397 1 26 ALA MB 1 27 HIS HB2 . . 5.500 4.658 4.503 4.786 . 0 0 "[ . 1 . 2]" 2
398 1 27 HIS HB2 1 28 LEU HB2 . . 5.500 4.235 4.136 4.358 . 0 0 "[ . 1 . 2]" 2
399 1 27 HIS HB2 1 28 LEU H . . 3.900 2.582 2.415 2.851 . 0 0 "[ . 1 . 2]" 2
400 1 22 PHE HB3 1 27 HIS HB2 . . 3.590 2.197 2.034 2.347 . 0 0 "[ . 1 . 2]" 2
401 1 22 PHE HB2 1 27 HIS HB2 . . 4.120 2.896 2.533 3.173 . 0 0 "[ . 1 . 2]" 2
402 1 27 HIS HB3 1 28 LEU H . . 4.250 3.557 3.282 3.748 . 0 0 "[ . 1 . 2]" 2
403 1 22 PHE QE 1 27 HIS HB3 . . 4.190 3.681 3.391 3.955 . 0 0 "[ . 1 . 2]" 2
404 1 22 PHE HB3 1 27 HIS HB3 . . 3.790 2.703 2.472 3.137 . 0 0 "[ . 1 . 2]" 2
405 1 22 PHE HB2 1 27 HIS HB3 . . 4.390 3.792 3.475 4.282 . 0 0 "[ . 1 . 2]" 2
406 1 24 GLN HB2 1 27 HIS HB3 . . 5.150 4.812 4.533 5.091 . 0 0 "[ . 1 . 2]" 2
407 1 13 HIS HB2 1 13 HIS HD2 . . 3.890 2.730 2.689 2.810 . 0 0 "[ . 1 . 2]" 2
408 1 13 HIS HB2 1 22 PHE HB2 . . 3.730 3.072 2.667 3.318 . 0 0 "[ . 1 . 2]" 2
409 1 13 HIS HB2 1 28 LEU HB3 . . 4.340 4.130 3.935 4.345 0.005 20 0 "[ . 1 . 2]" 2
410 1 11 ARG HB3 1 13 HIS HB2 . . 4.940 3.900 3.514 4.233 . 0 0 "[ . 1 . 2]" 2
411 1 13 HIS HB2 1 28 LEU HB2 . . 3.960 3.368 3.031 3.657 . 0 0 "[ . 1 . 2]" 2
412 1 13 HIS HB2 1 28 LEU MD2 . . 3.650 3.206 2.977 3.369 . 0 0 "[ . 1 . 2]" 2
413 1 13 HIS HB3 1 22 PHE QD . . 4.960 4.452 4.130 4.720 . 0 0 "[ . 1 . 2]" 2
414 1 13 HIS HB3 1 28 LEU HB2 . . 3.750 3.029 2.733 3.404 . 0 0 "[ . 1 . 2]" 2
415 1 13 HIS HB3 1 22 PHE HB2 . . 4.420 4.017 3.651 4.418 . 0 0 "[ . 1 . 2]" 2
416 1 13 HIS HB3 1 28 LEU HG . . 4.980 4.539 4.283 4.754 . 0 0 "[ . 1 . 2]" 2
417 1 27 HIS HA 1 30 GLN QG . . 4.460 4.081 3.653 4.398 . 0 0 "[ . 1 . 2]" 2
418 1 10 GLU HA 1 10 GLU QG . . 3.870 2.912 2.276 3.467 . 0 0 "[ . 1 . 2]" 2
419 1 10 GLU HA 1 11 ARG HB2 . . 5.340 4.649 4.247 5.343 0.003 4 0 "[ . 1 . 2]" 2
420 1 11 ARG HB2 1 23 ILE HA . . 5.500 4.776 4.157 5.250 . 0 0 "[ . 1 . 2]" 2
421 1 11 ARG HB2 1 11 ARG QD . . 3.770 2.622 2.124 3.469 . 0 0 "[ . 1 . 2]" 2
422 1 27 HIS HA 1 31 HIS H . . 4.820 4.585 4.215 4.798 . 0 0 "[ . 1 . 2]" 2
423 1 27 HIS HA 1 30 GLN H . . 4.080 3.948 3.716 4.073 . 0 0 "[ . 1 . 2]" 2
424 1 27 HIS HA 1 30 GLN QB . . 3.320 3.182 2.832 3.321 0.001 19 0 "[ . 1 . 2]" 2
425 1 26 ALA MB 1 27 HIS HA . . 4.570 3.763 3.684 3.862 . 0 0 "[ . 1 . 2]" 2
426 1 11 ARG HB3 1 21 SER QB . . 3.770 3.343 2.963 3.771 0.001 6 0 "[ . 1 . 2]" 2
427 1 24 GLN HB2 1 26 ALA MB . . 4.770 3.629 3.316 4.016 . 0 0 "[ . 1 . 2]" 2
428 1 23 ILE MG 1 24 GLN HB3 . . 5.120 4.790 4.592 5.020 . 0 0 "[ . 1 . 2]" 2
429 1 33 ARG HB3 1 34 ILE H . . 4.670 3.575 3.219 4.034 . 0 0 "[ . 1 . 2]" 2
430 1 33 ARG H 1 33 ARG HB3 . . 3.670 3.576 3.533 3.590 . 0 0 "[ . 1 . 2]" 2
431 1 33 ARG H 1 33 ARG HB2 . . 3.510 2.446 2.258 2.652 . 0 0 "[ . 1 . 2]" 2
432 1 30 GLN HA 1 33 ARG HB2 . . 4.930 3.828 3.566 4.056 . 0 0 "[ . 1 . 2]" 2
433 1 33 ARG HB2 1 34 ILE HA . . 5.460 4.317 4.071 4.543 . 0 0 "[ . 1 . 2]" 2
434 1 33 ARG HB2 1 34 ILE H . . 4.490 2.657 2.406 3.299 . 0 0 "[ . 1 . 2]" 2
435 1 33 ARG HB2 1 33 ARG QD . . 3.740 2.717 2.252 3.526 . 0 0 "[ . 1 . 2]" 2
436 1 15 CYS HB3 1 31 HIS HD2 . . 4.080 3.991 3.682 4.089 0.009 8 0 "[ . 1 . 2]" 2
437 1 15 CYS HB3 1 20 LYS HB2 . . 4.250 3.064 2.414 3.455 . 0 0 "[ . 1 . 2]" 2
438 1 15 CYS HB3 1 20 LYS HB3 . . 4.700 4.351 3.866 4.591 . 0 0 "[ . 1 . 2]" 2
439 1 15 CYS HB3 1 28 LEU MD1 . . 3.810 3.568 3.377 3.744 . 0 0 "[ . 1 . 2]" 2
440 1 15 CYS HB2 1 22 PHE QD . . 4.760 4.222 3.863 4.416 . 0 0 "[ . 1 . 2]" 2
441 1 15 CYS HB2 1 20 LYS HB2 . . 4.520 3.203 2.472 3.744 . 0 0 "[ . 1 . 2]" 2
442 1 15 CYS HB2 1 20 LYS HB3 . . 4.760 4.104 3.673 4.515 . 0 0 "[ . 1 . 2]" 2
443 1 26 ALA HA 1 30 GLN H . . 4.540 4.231 4.109 4.340 . 0 0 "[ . 1 . 2]" 2
444 1 26 ALA HA 1 29 ILE MG . . 4.300 3.982 3.803 4.128 . 0 0 "[ . 1 . 2]" 2
445 1 26 ALA HA 1 29 ILE HG12 . . 4.850 4.761 4.627 4.848 . 0 0 "[ . 1 . 2]" 2
446 1 29 ILE HG12 1 29 ILE MG . . 3.460 2.238 2.109 2.333 . 0 0 "[ . 1 . 2]" 2
447 1 26 ALA HA 1 29 ILE HB . . 3.120 2.672 2.506 2.821 . 0 0 "[ . 1 . 2]" 2
448 1 26 ALA HA 1 29 ILE HG13 . . 4.280 3.770 3.503 4.016 . 0 0 "[ . 1 . 2]" 2
449 1 26 ALA HA 1 29 ILE MD . . 3.590 2.247 1.983 2.533 . 0 0 "[ . 1 . 2]" 2
450 1 35 HIS HB3 1 35 HIS HD2 . . 3.860 3.716 3.560 3.813 . 0 0 "[ . 1 . 2]" 2
451 1 17 GLU HG3 1 35 HIS HB3 . . 4.970 2.958 2.073 3.688 . 0 0 "[ . 1 . 2]" 2
452 1 17 GLU QB 1 35 HIS HB3 . . 4.990 2.978 2.425 3.575 . 0 0 "[ . 1 . 2]" 2
453 1 28 LEU HB2 1 31 HIS HB3 . . 4.980 4.483 4.315 4.638 . 0 0 "[ . 1 . 2]" 2
454 1 30 GLN QB 1 31 HIS HB3 . . 4.830 4.619 4.489 4.747 . 0 0 "[ . 1 . 2]" 2
455 1 31 HIS HB2 1 32 GLN H . . 4.170 3.882 3.707 4.099 . 0 0 "[ . 1 . 2]" 2
456 1 22 PHE QE 1 31 HIS HB2 . . 4.030 3.054 2.849 3.252 . 0 0 "[ . 1 . 2]" 2
457 1 30 GLN QB 1 33 ARG QD . . 5.250 4.241 3.286 5.233 . 0 0 "[ . 1 . 2]" 2
458 1 31 HIS HD2 1 32 GLN HB2 . . 5.280 4.729 4.300 5.285 0.005 9 0 "[ . 1 . 2]" 2
459 1 32 GLN H 1 32 GLN HB3 . . 3.720 3.595 3.554 3.623 . 0 0 "[ . 1 . 2]" 2
460 1 32 GLN HB3 1 33 ARG H . . 4.570 3.823 3.674 3.981 . 0 0 "[ . 1 . 2]" 2
461 1 31 HIS HD2 1 32 GLN HB3 . . 5.500 4.965 4.712 5.504 0.004 9 0 "[ . 1 . 2]" 2
462 1 28 LEU MD1 1 32 GLN HB3 . . 5.200 4.781 4.561 5.197 . 0 0 "[ . 1 . 2]" 2
463 1 32 GLN HB3 1 36 THR MG . . 5.090 3.663 3.019 4.493 . 0 0 "[ . 1 . 2]" 2
464 1 33 ARG HA 1 33 ARG HG2 . . 3.970 2.485 2.252 3.078 . 0 0 "[ . 1 . 2]" 2
465 1 28 LEU HG 1 32 GLN HG3 . . 3.830 2.257 2.004 2.583 . 0 0 "[ . 1 . 2]" 2
466 1 28 LEU HG 1 29 ILE H . . 4.580 3.399 3.206 3.628 . 0 0 "[ . 1 . 2]" 2
467 1 28 LEU HG 1 32 GLN HE21 . . 5.490 2.939 1.911 4.211 . 0 0 "[ . 1 . 2]" 2
468 1 28 LEU HG 1 29 ILE HA . . 4.410 3.507 3.305 3.680 . 0 0 "[ . 1 . 2]" 2
469 1 10 GLU HA 1 11 ARG HA . . 4.870 4.401 4.302 4.509 . 0 0 "[ . 1 . 2]" 2
470 1 11 ARG HA 1 23 ILE HA . . 5.310 4.588 3.960 5.168 . 0 0 "[ . 1 . 2]" 2
471 1 11 ARG HA 1 11 ARG HG2 . . 3.990 3.067 2.527 3.651 . 0 0 "[ . 1 . 2]" 2
472 1 11 ARG HG2 1 12 PRO HD2 . . 4.520 3.737 2.654 4.525 0.005 20 0 "[ . 1 . 2]" 2
473 1 11 ARG HA 1 11 ARG HG3 . . 3.990 2.941 2.321 3.871 . 0 0 "[ . 1 . 2]" 2
474 1 11 ARG HG3 1 12 PRO HD2 . . 4.520 3.837 3.258 4.498 . 0 0 "[ . 1 . 2]" 2
475 1 11 ARG HA 1 12 PRO HG3 . . 5.010 4.435 4.391 4.519 . 0 0 "[ . 1 . 2]" 2
476 1 11 ARG HA 1 12 PRO HG2 . . 5.010 4.459 4.394 4.576 . 0 0 "[ . 1 . 2]" 2
477 1 20 LYS HG2 1 21 SER H . . 5.110 3.839 3.386 4.474 . 0 0 "[ . 1 . 2]" 2
478 1 20 LYS HA 1 20 LYS HG2 . . 3.780 2.391 2.232 2.602 . 0 0 "[ . 1 . 2]" 2
479 1 15 CYS H 1 28 LEU MD2 . . 5.250 3.888 3.419 4.446 . 0 0 "[ . 1 . 2]" 2
480 1 13 HIS HA 1 28 LEU MD2 . . 4.010 3.135 2.741 3.437 . 0 0 "[ . 1 . 2]" 2
481 1 15 CYS HA 1 28 LEU MD2 . . 4.480 3.117 2.460 3.848 . 0 0 "[ . 1 . 2]" 2
482 1 13 HIS HB3 1 28 LEU MD2 . . 3.170 1.985 1.797 2.117 . 0 0 "[ . 1 . 2]" 2
483 1 28 LEU HB2 1 28 LEU MD2 . . 3.420 2.446 2.344 2.525 . 0 0 "[ . 1 . 2]" 2
484 1 22 PHE QD 1 28 LEU MD2 . . 4.700 3.616 3.404 3.959 . 0 0 "[ . 1 . 2]" 2
485 1 22 PHE HB2 1 28 LEU MD2 . . 4.940 4.224 3.869 4.631 . 0 0 "[ . 1 . 2]" 2
486 1 14 LYS HG2 1 15 CYS HA . . 5.210 4.154 3.912 4.615 . 0 0 "[ . 1 . 2]" 2
487 1 14 LYS HG2 1 16 ASN HA . . 5.500 4.296 3.510 4.657 . 0 0 "[ . 1 . 2]" 2
488 1 14 LYS HG2 1 21 SER QB . . 4.840 4.522 4.164 4.841 0.001 10 0 "[ . 1 . 2]" 2
489 1 14 LYS HG2 1 15 CYS H . . 4.290 2.556 2.213 3.190 . 0 0 "[ . 1 . 2]" 2
490 1 14 LYS HG2 1 21 SER HA . . 5.270 4.529 4.247 5.002 . 0 0 "[ . 1 . 2]" 2
491 1 14 LYS HG2 1 19 GLY HA3 . . 5.110 4.693 4.261 5.021 . 0 0 "[ . 1 . 2]" 2
492 1 14 LYS HG2 1 19 GLY HA2 . . 4.640 3.146 2.868 3.483 . 0 0 "[ . 1 . 2]" 2
493 1 14 LYS HG3 1 19 GLY HA3 . . 5.290 4.747 4.164 5.203 . 0 0 "[ . 1 . 2]" 2
494 1 14 LYS HG3 1 19 GLY HA2 . . 4.710 3.665 3.072 4.102 . 0 0 "[ . 1 . 2]" 2
495 1 14 LYS HG3 1 15 CYS HA . . 5.500 5.418 5.036 5.503 0.003 14 0 "[ . 1 . 2]" 2
496 1 14 LYS H 1 14 LYS HG3 . . 5.140 4.813 4.663 4.939 . 0 0 "[ . 1 . 2]" 2
497 1 12 PRO HD2 1 13 HIS HD2 . . 3.910 3.509 2.698 3.904 . 0 0 "[ . 1 . 2]" 2
498 1 11 ARG HA 1 12 PRO HD2 . . 2.720 2.334 2.253 2.477 . 0 0 "[ . 1 . 2]" 2
499 1 12 PRO HD2 1 23 ILE HA . . 3.290 3.234 3.025 3.296 0.006 20 0 "[ . 1 . 2]" 2
500 1 11 ARG HB3 1 12 PRO HD2 . . 3.350 2.221 1.999 2.579 . 0 0 "[ . 1 . 2]" 2
501 1 42 GLY HA2 1 43 PRO QD . . 3.500 2.482 1.941 3.460 . 0 0 "[ . 1 . 2]" 2
502 1 20 LYS H 1 28 LEU MD1 . . 5.390 4.895 4.679 5.344 . 0 0 "[ . 1 . 2]" 2
503 1 28 LEU MD1 1 31 HIS HD2 . . 3.270 2.402 1.960 2.962 . 0 0 "[ . 1 . 2]" 2
504 1 15 CYS HA 1 28 LEU MD1 . . 3.330 2.301 1.989 2.929 . 0 0 "[ . 1 . 2]" 2
505 1 28 LEU MD1 1 31 HIS HB3 . . 3.970 2.752 2.382 3.028 . 0 0 "[ . 1 . 2]" 2
506 1 15 CYS HB2 1 28 LEU MD1 . . 3.070 2.232 2.088 2.377 . 0 0 "[ . 1 . 2]" 2
507 1 28 LEU MD1 1 32 GLN HG3 . . 3.450 2.279 1.978 2.714 . 0 0 "[ . 1 . 2]" 2
508 1 22 PHE HB2 1 28 LEU MD1 . . 4.790 3.827 3.645 4.316 . 0 0 "[ . 1 . 2]" 2
509 1 28 LEU MD1 1 32 GLN HB2 . . 4.780 4.293 4.044 4.718 . 0 0 "[ . 1 . 2]" 2
510 1 36 THR HA 1 36 THR MG . . 3.180 2.617 2.009 3.204 0.024 9 0 "[ . 1 . 2]" 2
511 1 35 HIS HB2 1 36 THR MG . . 4.420 3.546 3.139 3.799 . 0 0 "[ . 1 . 2]" 2
512 1 35 HIS HB3 1 36 THR MG . . 4.770 4.503 4.090 4.781 0.011 7 0 "[ . 1 . 2]" 2
513 1 9 GLY QA 1 10 GLU QB . . 4.820 4.173 3.756 4.501 . 0 0 "[ . 1 . 2]" 2
514 1 10 GLU H 1 10 GLU QB . . 3.650 2.638 2.244 3.104 . 0 0 "[ . 1 . 2]" 2
515 1 10 GLU HA 1 11 ARG QG . . 4.560 4.210 3.486 4.567 0.007 4 0 "[ . 1 . 2]" 2
516 1 11 ARG HA 1 11 ARG QG . . 3.480 2.527 2.272 3.029 . 0 0 "[ . 1 . 2]" 2
517 1 11 ARG HA 1 12 PRO QG . . 4.320 3.962 3.914 4.051 . 0 0 "[ . 1 . 2]" 2
518 1 11 ARG QG 1 23 ILE HA . . 4.570 3.012 1.935 4.333 . 0 0 "[ . 1 . 2]" 2
519 1 12 PRO QB 1 13 HIS H . . 4.060 3.690 3.633 3.729 . 0 0 "[ . 1 . 2]" 2
520 1 12 PRO QG 1 13 HIS H . . 4.510 3.206 3.086 3.293 . 0 0 "[ . 1 . 2]" 2
521 1 12 PRO QG 1 13 HIS HD2 . . 4.020 2.367 1.992 3.161 . 0 0 "[ . 1 . 2]" 2
522 1 14 LYS QB 1 21 SER HA . . 4.730 3.748 3.421 4.190 . 0 0 "[ . 1 . 2]" 2
523 1 14 LYS QB 1 21 SER QB . . 4.190 3.049 2.636 3.351 . 0 0 "[ . 1 . 2]" 2
524 1 15 CYS HA 1 32 GLN QE . . 4.010 2.635 1.934 3.489 . 0 0 "[ . 1 . 2]" 2
525 1 15 CYS HB3 1 20 LYS QG . . 5.200 4.506 3.835 5.037 . 0 0 "[ . 1 . 2]" 2
526 1 15 CYS HB3 1 20 LYS QD . . 5.340 5.174 4.841 5.340 . 0 0 "[ . 1 . 2]" 2
527 1 16 ASN QB 1 17 GLU QG . . 4.580 3.742 3.314 4.482 . 0 0 "[ . 1 . 2]" 2
528 1 17 GLU H 1 17 GLU QG . . 3.590 2.784 1.931 3.505 . 0 0 "[ . 1 . 2]" 2
529 1 17 GLU QG 1 35 HIS HB3 . . 4.340 2.681 1.993 3.583 . 0 0 "[ . 1 . 2]" 2
530 1 20 LYS H 1 20 LYS QG . . 3.380 2.864 2.397 3.138 . 0 0 "[ . 1 . 2]" 2
531 1 20 LYS HA 1 20 LYS QG . . 3.240 2.283 2.176 2.511 . 0 0 "[ . 1 . 2]" 2
532 1 20 LYS HA 1 20 LYS QD . . 4.630 3.775 2.206 4.101 . 0 0 "[ . 1 . 2]" 2
533 1 20 LYS HB2 1 20 LYS QD . . 3.370 2.541 2.227 3.274 . 0 0 "[ . 1 . 2]" 2
534 1 20 LYS HB3 1 20 LYS QD . . 3.540 2.397 2.083 2.690 . 0 0 "[ . 1 . 2]" 2
535 1 20 LYS QE 1 20 LYS QG . . 3.270 2.193 2.052 2.450 . 0 0 "[ . 1 . 2]" 2
536 1 20 LYS QG 1 21 SER H . . 4.390 3.685 3.295 4.205 . 0 0 "[ . 1 . 2]" 2
537 1 20 LYS QG 1 22 PHE HZ . . 5.050 4.650 3.733 5.049 . 0 0 "[ . 1 . 2]" 2
538 1 20 LYS QD 1 21 SER H . . 5.340 4.595 2.808 5.295 . 0 0 "[ . 1 . 2]" 2
539 1 20 LYS QD 1 22 PHE QE . . 4.280 3.843 3.474 4.218 . 0 0 "[ . 1 . 2]" 2
540 1 20 LYS QD 1 22 PHE HZ . . 3.760 3.252 2.898 3.587 . 0 0 "[ . 1 . 2]" 2
541 1 20 LYS QD 1 31 HIS HE1 . . 3.660 2.482 1.979 3.675 0.015 8 0 "[ . 1 . 2]" 2
542 1 23 ILE H 1 23 ILE QG . . 3.760 2.502 2.043 3.254 . 0 0 "[ . 1 . 2]" 2
543 1 23 ILE HA 1 23 ILE QG . . 3.230 2.400 2.232 2.485 . 0 0 "[ . 1 . 2]" 2
544 1 23 ILE MG 1 24 GLN QG . . 3.420 2.356 2.151 2.573 . 0 0 "[ . 1 . 2]" 2
545 1 23 ILE MG 1 24 GLN QE . . 4.900 3.635 1.835 4.731 . 0 0 "[ . 1 . 2]" 2
546 1 23 ILE QG 1 24 GLN H . . 4.650 4.093 3.909 4.341 . 0 0 "[ . 1 . 2]" 2
547 1 23 ILE MD 1 24 GLN QG . . 4.670 4.370 4.077 4.601 . 0 0 "[ . 1 . 2]" 2
548 1 24 GLN H 1 24 GLN QG . . 3.760 2.790 2.479 3.137 . 0 0 "[ . 1 . 2]" 2
549 1 24 GLN HA 1 24 GLN QG . . 3.590 2.579 2.235 2.943 . 0 0 "[ . 1 . 2]" 2
550 1 24 GLN HB3 1 24 GLN QE . . 4.360 3.505 2.366 4.149 . 0 0 "[ . 1 . 2]" 2
551 1 24 GLN QG 1 26 ALA MB . . 4.820 4.548 4.236 4.819 . 0 0 "[ . 1 . 2]" 2
552 1 24 GLN QG 1 27 HIS H . . 5.340 4.796 4.458 4.946 . 0 0 "[ . 1 . 2]" 2
553 1 24 GLN QG 1 27 HIS HE1 . . 4.250 3.135 2.386 3.703 . 0 0 "[ . 1 . 2]" 2
554 1 25 SER HA 1 25 SER QB . . 2.630 2.223 2.177 2.447 . 0 0 "[ . 1 . 2]" 2
555 1 25 SER QB 1 26 ALA MB . . 5.220 4.449 3.802 4.697 . 0 0 "[ . 1 . 2]" 2
556 1 25 SER QB 1 28 LEU HB3 . . 4.520 4.235 4.027 4.520 . 0 0 "[ . 1 . 2]" 2
557 1 25 SER QB 1 28 LEU MD2 . . 5.040 4.365 4.051 4.649 . 0 0 "[ . 1 . 2]" 2
558 1 25 SER QB 1 29 ILE MD . . 4.140 2.395 1.997 3.327 . 0 0 "[ . 1 . 2]" 2
559 1 28 LEU HG 1 32 GLN QE . . 4.660 2.823 1.902 3.824 . 0 0 "[ . 1 . 2]" 2
560 1 28 LEU MD1 1 32 GLN QE . . 4.250 2.704 2.278 3.642 . 0 0 "[ . 1 . 2]" 2
561 1 29 ILE HA 1 32 GLN QE . . 5.340 4.645 3.724 5.341 0.001 13 0 "[ . 1 . 2]" 2
562 1 30 GLN HA 1 33 ARG QG . . 3.520 2.553 2.067 3.055 . 0 0 "[ . 1 . 2]" 2
563 1 31 HIS HA 1 34 ILE QG . . 4.720 3.829 3.018 4.303 . 0 0 "[ . 1 . 2]" 2
564 1 31 HIS HE1 1 34 ILE QG . . 4.830 3.712 2.868 4.404 . 0 0 "[ . 1 . 2]" 2
565 1 32 GLN QE 1 32 GLN HG2 . . 3.240 2.472 2.103 2.983 . 0 0 "[ . 1 . 2]" 2
566 1 33 ARG H 1 33 ARG QG . . 2.790 2.309 1.890 2.673 . 0 0 "[ . 1 . 2]" 2
567 1 33 ARG HA 1 33 ARG QG . . 3.190 2.407 2.200 2.957 . 0 0 "[ . 1 . 2]" 2
568 1 33 ARG QG 1 34 ILE H . . 4.490 4.098 3.817 4.370 . 0 0 "[ . 1 . 2]" 2
569 1 34 ILE H 1 34 ILE QG . . 3.230 2.538 2.318 2.603 . 0 0 "[ . 1 . 2]" 2
570 1 34 ILE HA 1 34 ILE QG . . 3.690 3.295 3.271 3.397 . 0 0 "[ . 1 . 2]" 2
571 1 36 THR MG 1 37 GLY QA . . 5.340 4.429 3.273 5.108 . 0 0 "[ . 1 . 2]" 2
572 1 38 GLU H 1 38 GLU QB . . 3.500 2.532 2.136 3.079 . 0 0 "[ . 1 . 2]" 2
573 1 38 GLU H 1 38 GLU QG . . 4.440 3.032 1.900 4.168 . 0 0 "[ . 1 . 2]" 2
574 1 38 GLU HA 1 38 GLU QG . . 3.690 2.655 2.188 3.339 . 0 0 "[ . 1 . 2]" 2
575 1 38 GLU QB 1 39 LYS H . . 4.240 3.362 2.394 3.898 . 0 0 "[ . 1 . 2]" 2
576 1 39 LYS H 1 39 LYS QB . . 3.520 2.642 2.166 3.208 . 0 0 "[ . 1 . 2]" 2
577 1 39 LYS HA 1 40 PRO QD . . 3.040 2.114 1.925 2.389 . 0 0 "[ . 1 . 2]" 2
578 1 39 LYS QB 1 40 PRO QD . . 3.730 3.032 1.977 3.782 0.052 9 0 "[ . 1 . 2]" 2
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