Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
507386 | 2emj RC | 10204 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2emj
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 21
_Distance_constraint_stats_list.Viol_total 0.570
_Distance_constraint_stats_list.Viol_max 0.006
_Distance_constraint_stats_list.Viol_rms 0.0006
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0014
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 15 CYS 0.013 0.006 15 0 "[ . 1 . 2]"
1 18 CYS 0.015 0.006 15 0 "[ . 1 . 2]"
1 31 HIS 0.008 0.003 13 0 "[ . 1 . 2]"
1 35 HIS 0.003 0.001 13 0 "[ . 1 . 2]"
2 1 ZN 0.017 0.004 15 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 2.318 2.223 2.392 0.002 13 0 "[ . 1 . 2]" 1
2 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.270 2.189 2.391 0.001 18 0 "[ . 1 . 2]" 1
3 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.068 1.939 2.103 0.003 13 0 "[ . 1 . 2]" 1
4 1 35 HIS NE2 2 1 ZN ZN . . 2.100 2.031 1.903 2.100 . 0 0 "[ . 1 . 2]" 1
5 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.414 3.248 3.510 0.002 13 0 "[ . 1 . 2]" 1
6 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.463 3.310 3.514 0.004 15 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.828 3.573 3.966 0.006 15 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.529 3.320 3.720 . 17 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.600 3.320 3.721 0.001 7 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.417 3.319 3.616 0.001 13 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.557 3.329 3.721 0.001 13 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.281 3.000 3.600 0.000 19 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 404
_Distance_constraint_stats_list.Viol_count 99
_Distance_constraint_stats_list.Viol_total 25.633
_Distance_constraint_stats_list.Viol_max 0.092
_Distance_constraint_stats_list.Viol_rms 0.0027
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0129
_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 7 GLY 0.000 0.000 7 0 "[ . 1 . 2]"
1 9 GLY 0.000 0.000 7 0 "[ . 1 . 2]"
1 10 GLU 0.014 0.006 6 0 "[ . 1 . 2]"
1 11 LYS 0.083 0.021 16 0 "[ . 1 . 2]"
1 12 PRO 0.105 0.021 16 0 "[ . 1 . 2]"
1 13 PHE 0.041 0.012 18 0 "[ . 1 . 2]"
1 14 GLU 0.025 0.011 15 0 "[ . 1 . 2]"
1 15 CYS 0.022 0.019 15 0 "[ . 1 . 2]"
1 16 ALA 0.002 0.002 5 0 "[ . 1 . 2]"
1 17 GLU 0.092 0.028 7 0 "[ . 1 . 2]"
1 18 CYS 0.013 0.004 3 0 "[ . 1 . 2]"
1 19 GLY 0.003 0.003 18 0 "[ . 1 . 2]"
1 20 LYS 0.023 0.019 15 0 "[ . 1 . 2]"
1 21 SER 0.015 0.010 13 0 "[ . 1 . 2]"
1 22 PHE 0.008 0.004 13 0 "[ . 1 . 2]"
1 23 SER 0.004 0.004 13 0 "[ . 1 . 2]"
1 24 ILE 0.155 0.047 19 0 "[ . 1 . 2]"
1 25 SER 0.001 0.001 20 0 "[ . 1 . 2]"
1 26 SER 0.016 0.012 19 0 "[ . 1 . 2]"
1 27 GLN 0.177 0.047 19 0 "[ . 1 . 2]"
1 28 LEU 0.010 0.006 12 0 "[ . 1 . 2]"
1 29 ALA 0.014 0.009 13 0 "[ . 1 . 2]"
1 30 THR 0.085 0.035 13 0 "[ . 1 . 2]"
1 31 HIS 0.020 0.006 12 0 "[ . 1 . 2]"
1 32 GLN 0.022 0.009 13 0 "[ . 1 . 2]"
1 33 ARG 0.698 0.092 14 0 "[ . 1 . 2]"
1 34 ILE 0.084 0.041 19 0 "[ . 1 . 2]"
1 35 HIS 0.068 0.057 15 0 "[ . 1 . 2]"
1 36 THR 0.076 0.057 15 0 "[ . 1 . 2]"
1 38 GLU 0.010 0.010 14 0 "[ . 1 . 2]"
1 39 LYS 0.010 0.010 14 0 "[ . 1 . 2]"
1 40 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 36 THR H 1 36 THR MG . . 4.130 2.465 1.866 3.821 . 0 0 "[ . 1 . 2]" 2
2 1 12 PRO HD2 1 13 PHE H . . 3.720 2.737 2.646 2.944 . 0 0 "[ . 1 . 2]" 2
3 1 13 PHE H 1 13 PHE QD . . 3.640 3.107 2.896 3.436 . 0 0 "[ . 1 . 2]" 2
4 1 12 PRO HA 1 13 PHE H . . 3.510 3.453 3.336 3.522 0.012 18 0 "[ . 1 . 2]" 2
5 1 13 PHE H 1 13 PHE HB2 . . 3.310 2.625 2.445 2.814 . 0 0 "[ . 1 . 2]" 2
6 1 12 PRO HB2 1 13 PHE H . . 4.300 3.587 3.344 3.899 . 0 0 "[ . 1 . 2]" 2
7 1 13 PHE H 1 22 PHE H . . 4.250 4.005 3.570 4.240 . 0 0 "[ . 1 . 2]" 2
8 1 16 ALA H 1 17 GLU H . . 3.960 2.724 1.899 3.070 . 0 0 "[ . 1 . 2]" 2
9 1 15 CYS HA 1 17 GLU H . . 4.330 3.906 3.562 4.162 . 0 0 "[ . 1 . 2]" 2
10 1 15 CYS HB3 1 17 GLU H . . 4.770 3.726 3.254 4.577 . 0 0 "[ . 1 . 2]" 2
11 1 17 GLU H 1 17 GLU HG3 . . 4.420 3.627 2.063 4.407 . 0 0 "[ . 1 . 2]" 2
12 1 16 ALA MB 1 17 GLU H . . 3.790 3.498 2.782 3.695 . 0 0 "[ . 1 . 2]" 2
13 1 17 GLU H 1 17 GLU HB2 . . 3.070 2.569 2.426 2.624 . 0 0 "[ . 1 . 2]" 2
14 1 17 GLU H 1 17 GLU HG2 . . 4.420 3.335 1.956 4.415 . 0 0 "[ . 1 . 2]" 2
15 1 22 PHE H 1 22 PHE QD . . 3.380 2.978 2.441 3.185 . 0 0 "[ . 1 . 2]" 2
16 1 21 SER HA 1 22 PHE H . . 3.000 2.366 2.233 2.496 . 0 0 "[ . 1 . 2]" 2
17 1 21 SER QB 1 22 PHE H . . 3.280 2.520 2.203 2.882 . 0 0 "[ . 1 . 2]" 2
18 1 13 PHE HB2 1 22 PHE H . . 4.090 3.399 2.696 4.090 0.000 4 0 "[ . 1 . 2]" 2
19 1 22 PHE H 1 22 PHE HB2 . . 3.580 2.847 2.634 3.001 . 0 0 "[ . 1 . 2]" 2
20 1 22 PHE H 1 28 LEU MD2 . . 5.500 5.192 4.759 5.491 . 0 0 "[ . 1 . 2]" 2
21 1 22 PHE H 1 28 LEU MD1 . . 5.500 4.609 3.804 5.142 . 0 0 "[ . 1 . 2]" 2
22 1 24 ILE MD 1 27 GLN HE22 . . 4.960 4.520 3.055 4.980 0.020 13 0 "[ . 1 . 2]" 2
23 1 24 ILE MD 1 27 GLN HE21 . . 4.960 3.690 2.289 4.735 . 0 0 "[ . 1 . 2]" 2
24 1 35 HIS H 1 35 HIS HB3 . . 3.920 3.588 3.486 3.667 . 0 0 "[ . 1 . 2]" 2
25 1 34 ILE HB 1 35 HIS H . . 4.270 4.101 3.721 4.271 0.001 17 0 "[ . 1 . 2]" 2
26 1 34 ILE HG13 1 35 HIS H . . 4.720 2.541 2.227 3.070 . 0 0 "[ . 1 . 2]" 2
27 1 33 ARG HA 1 35 HIS H . . 4.570 3.878 3.624 4.340 . 0 0 "[ . 1 . 2]" 2
28 1 32 GLN HA 1 35 HIS H . . 4.250 3.326 3.010 3.673 . 0 0 "[ . 1 . 2]" 2
29 1 35 HIS H 1 35 HIS HB2 . . 3.920 2.371 2.184 2.601 . 0 0 "[ . 1 . 2]" 2
30 1 34 ILE HG12 1 35 HIS H . . 4.720 3.018 1.899 3.682 . 0 0 "[ . 1 . 2]" 2
31 1 34 ILE MG 1 35 HIS H . . 4.370 3.887 3.678 4.067 . 0 0 "[ . 1 . 2]" 2
32 1 35 HIS H 1 36 THR H . . 3.750 2.366 2.050 2.756 . 0 0 "[ . 1 . 2]" 2
33 1 35 HIS H 1 35 HIS HD2 . . 4.380 3.567 2.480 4.317 . 0 0 "[ . 1 . 2]" 2
34 1 13 PHE HA 1 14 GLU H . . 2.960 2.181 2.140 2.313 . 0 0 "[ . 1 . 2]" 2
35 1 13 PHE HB3 1 14 GLU H . . 4.290 3.749 3.388 4.121 . 0 0 "[ . 1 . 2]" 2
36 1 14 GLU H 1 14 GLU QB . . 3.260 2.704 2.408 3.271 0.011 15 0 "[ . 1 . 2]" 2
37 1 14 GLU H 1 28 LEU MD2 . . 3.990 3.456 2.682 3.869 . 0 0 "[ . 1 . 2]" 2
38 1 13 PHE QD 1 14 GLU H . . 4.620 4.355 3.862 4.618 . 0 0 "[ . 1 . 2]" 2
39 1 33 ARG H 1 34 ILE H . . 3.540 2.786 2.623 2.964 . 0 0 "[ . 1 . 2]" 2
40 1 32 GLN H 1 33 ARG H . . 3.490 2.806 2.709 2.925 . 0 0 "[ . 1 . 2]" 2
41 1 33 ARG H 1 33 ARG QD . . 4.500 3.980 3.652 4.161 . 0 0 "[ . 1 . 2]" 2
42 1 32 GLN QG 1 33 ARG H . . 4.640 4.357 4.135 4.504 . 0 0 "[ . 1 . 2]" 2
43 1 32 GLN HB2 1 33 ARG H . . 4.280 3.124 2.967 3.324 . 0 0 "[ . 1 . 2]" 2
44 1 33 ARG H 1 33 ARG HG2 . . 3.720 2.710 1.887 3.380 . 0 0 "[ . 1 . 2]" 2
45 1 33 ARG H 1 33 ARG HG3 . . 3.720 2.775 2.109 3.718 . 0 0 "[ . 1 . 2]" 2
46 1 38 GLU HA 1 39 LYS H . . 3.370 2.507 2.139 3.380 0.010 14 0 "[ . 1 . 2]" 2
47 1 39 LYS H 1 39 LYS QG . . 4.700 3.230 1.876 4.273 . 0 0 "[ . 1 . 2]" 2
48 1 34 ILE H 1 35 HIS H . . 3.370 2.620 2.239 2.805 . 0 0 "[ . 1 . 2]" 2
49 1 31 HIS HA 1 34 ILE H . . 4.440 3.766 3.509 4.191 . 0 0 "[ . 1 . 2]" 2
50 1 33 ARG HG2 1 34 ILE H . . 4.480 3.652 2.334 4.484 0.004 9 0 "[ . 1 . 2]" 2
51 1 33 ARG HB2 1 34 ILE H . . 4.760 3.327 2.280 4.306 . 0 0 "[ . 1 . 2]" 2
52 1 33 ARG HG3 1 34 ILE H . . 4.480 2.968 1.904 4.449 . 0 0 "[ . 1 . 2]" 2
53 1 34 ILE H 1 34 ILE HG13 . . 3.940 3.246 2.822 3.940 . 0 0 "[ . 1 . 2]" 2
54 1 34 ILE H 1 34 ILE HG12 . . 3.940 2.455 2.282 2.756 . 0 0 "[ . 1 . 2]" 2
55 1 34 ILE H 1 34 ILE MG . . 3.540 2.043 1.860 2.264 . 0 0 "[ . 1 . 2]" 2
56 1 19 GLY H 1 20 LYS H . . 3.940 2.136 1.877 2.559 . 0 0 "[ . 1 . 2]" 2
57 1 20 LYS H 1 20 LYS HB3 . . 3.780 3.396 2.543 3.758 . 0 0 "[ . 1 . 2]" 2
58 1 20 LYS H 1 20 LYS HB2 . . 3.780 2.570 2.287 3.011 . 0 0 "[ . 1 . 2]" 2
59 1 13 PHE QE 1 25 SER H . . 4.810 3.349 2.569 4.328 . 0 0 "[ . 1 . 2]" 2
60 1 13 PHE HZ 1 25 SER H . . 5.330 3.793 2.709 5.301 . 0 0 "[ . 1 . 2]" 2
61 1 24 ILE HB 1 25 SER H . . 4.330 2.402 1.969 2.997 . 0 0 "[ . 1 . 2]" 2
62 1 24 ILE MG 1 25 SER H . . 4.820 3.420 3.028 3.731 . 0 0 "[ . 1 . 2]" 2
63 1 21 SER H 1 21 SER QB . . 3.500 2.876 2.328 3.217 . 0 0 "[ . 1 . 2]" 2
64 1 20 LYS QD 1 21 SER H . . 5.500 4.400 2.772 5.499 . 0 0 "[ . 1 . 2]" 2
65 1 20 LYS HA 1 21 SER H . . 2.830 2.320 2.141 2.548 . 0 0 "[ . 1 . 2]" 2
66 1 20 LYS HB2 1 21 SER H . . 4.550 4.013 3.518 4.469 . 0 0 "[ . 1 . 2]" 2
67 1 20 LYS HG2 1 21 SER H . . 4.880 3.680 1.922 4.354 . 0 0 "[ . 1 . 2]" 2
68 1 32 GLN H 1 32 GLN HB2 . . 3.330 2.414 2.220 2.632 . 0 0 "[ . 1 . 2]" 2
69 1 28 LEU MD1 1 32 GLN H . . 4.270 3.543 3.005 4.232 . 0 0 "[ . 1 . 2]" 2
70 1 31 HIS HD2 1 32 GLN H . . 4.360 2.928 2.323 3.777 . 0 0 "[ . 1 . 2]" 2
71 1 29 ALA HA 1 32 GLN H . . 4.130 3.496 3.174 3.850 . 0 0 "[ . 1 . 2]" 2
72 1 28 LEU HA 1 32 GLN H . . 4.510 4.087 3.821 4.508 . 0 0 "[ . 1 . 2]" 2
73 1 32 GLN H 1 32 GLN QG . . 3.270 2.383 2.041 2.738 . 0 0 "[ . 1 . 2]" 2
74 1 28 LEU HG 1 32 GLN H . . 5.030 4.018 3.707 4.529 . 0 0 "[ . 1 . 2]" 2
75 1 10 GLU HA 1 11 LYS H . . 3.460 2.498 2.138 3.466 0.006 6 0 "[ . 1 . 2]" 2
76 1 31 HIS H 1 32 GLN H . . 3.550 2.492 2.303 2.901 . 0 0 "[ . 1 . 2]" 2
77 1 30 THR HB 1 31 HIS H . . 3.390 3.095 2.141 3.347 . 0 0 "[ . 1 . 2]" 2
78 1 28 LEU HA 1 31 HIS H . . 3.940 3.554 3.393 3.728 . 0 0 "[ . 1 . 2]" 2
79 1 31 HIS H 1 31 HIS HB2 . . 3.230 3.019 2.597 3.164 . 0 0 "[ . 1 . 2]" 2
80 1 31 HIS H 1 31 HIS HB3 . . 3.230 2.286 2.197 2.476 . 0 0 "[ . 1 . 2]" 2
81 1 30 THR MG 1 31 HIS H . . 4.140 3.920 3.188 4.140 . 10 0 "[ . 1 . 2]" 2
82 1 15 CYS HB3 1 18 CYS H . . 4.160 3.631 3.009 4.085 . 0 0 "[ . 1 . 2]" 2
83 1 18 CYS H 1 18 CYS HB3 . . 3.720 2.993 2.775 3.227 . 0 0 "[ . 1 . 2]" 2
84 1 17 GLU HB2 1 18 CYS H . . 3.420 2.387 2.194 2.647 . 0 0 "[ . 1 . 2]" 2
85 1 23 SER H 1 24 ILE H . . 4.280 2.391 2.014 2.720 . 0 0 "[ . 1 . 2]" 2
86 1 23 SER QB 1 24 ILE H . . 3.730 2.514 2.252 3.099 . 0 0 "[ . 1 . 2]" 2
87 1 22 PHE HB3 1 24 ILE H . . 3.600 3.092 2.530 3.507 . 0 0 "[ . 1 . 2]" 2
88 1 22 PHE HB2 1 24 ILE H . . 4.120 3.949 3.367 4.119 . 0 0 "[ . 1 . 2]" 2
89 1 24 ILE H 1 27 GLN HB2 . . 3.900 2.981 2.523 3.154 . 0 0 "[ . 1 . 2]" 2
90 1 24 ILE H 1 24 ILE HB . . 3.900 3.704 3.592 3.813 . 0 0 "[ . 1 . 2]" 2
91 1 24 ILE H 1 24 ILE HG13 . . 4.090 2.508 1.974 2.795 . 0 0 "[ . 1 . 2]" 2
92 1 24 ILE H 1 24 ILE HG12 . . 4.090 2.297 1.901 3.665 . 0 0 "[ . 1 . 2]" 2
93 1 24 ILE H 1 24 ILE MD . . 4.770 3.683 3.155 3.912 . 0 0 "[ . 1 . 2]" 2
94 1 27 GLN H 1 29 ALA H . . 4.740 4.272 3.821 4.592 . 0 0 "[ . 1 . 2]" 2
95 1 25 SER HA 1 29 ALA H . . 4.610 3.983 3.602 4.611 0.001 20 0 "[ . 1 . 2]" 2
96 1 28 LEU HB3 1 29 ALA H . . 3.420 2.528 2.361 2.794 . 0 0 "[ . 1 . 2]" 2
97 1 29 ALA H 1 29 ALA MB . . 2.980 2.113 2.027 2.237 . 0 0 "[ . 1 . 2]" 2
98 1 28 LEU HB2 1 29 ALA H . . 4.200 3.900 3.794 4.022 . 0 0 "[ . 1 . 2]" 2
99 1 28 LEU MD2 1 29 ALA H . . 4.480 3.942 3.295 4.429 . 0 0 "[ . 1 . 2]" 2
100 1 28 LEU MD1 1 29 ALA H . . 5.040 4.326 4.117 4.569 . 0 0 "[ . 1 . 2]" 2
101 1 24 ILE H 1 27 GLN HB3 . . 4.490 4.312 3.704 4.495 0.005 13 0 "[ . 1 . 2]" 2
102 1 28 LEU HG 1 29 ALA H . . 4.330 3.336 2.967 3.867 . 0 0 "[ . 1 . 2]" 2
103 1 30 THR H 1 30 THR MG . . 3.920 3.754 3.711 3.773 . 0 0 "[ . 1 . 2]" 2
104 1 28 LEU H 1 29 ALA H . . 3.230 2.793 2.610 2.943 . 0 0 "[ . 1 . 2]" 2
105 1 22 PHE HB3 1 28 LEU H . . 4.460 3.483 3.104 3.772 . 0 0 "[ . 1 . 2]" 2
106 1 25 SER HA 1 28 LEU H . . 3.950 3.355 3.053 3.661 . 0 0 "[ . 1 . 2]" 2
107 1 22 PHE HB2 1 28 LEU H . . 4.430 3.441 3.033 3.621 . 0 0 "[ . 1 . 2]" 2
108 1 27 GLN HB2 1 28 LEU H . . 3.610 2.569 2.416 2.750 . 0 0 "[ . 1 . 2]" 2
109 1 28 LEU H 1 28 LEU HB3 . . 3.100 2.361 2.276 2.461 . 0 0 "[ . 1 . 2]" 2
110 1 28 LEU H 1 28 LEU HG . . 4.460 4.379 4.314 4.460 0.000 20 0 "[ . 1 . 2]" 2
111 1 28 LEU H 1 28 LEU HB2 . . 3.340 2.662 2.556 2.772 . 0 0 "[ . 1 . 2]" 2
112 1 28 LEU H 1 28 LEU MD2 . . 4.510 4.171 4.084 4.229 . 0 0 "[ . 1 . 2]" 2
113 1 28 LEU H 1 28 LEU MD1 . . 4.840 4.164 4.028 4.267 . 0 0 "[ . 1 . 2]" 2
114 1 27 GLN H 1 30 THR H . . 5.050 4.895 4.784 5.006 . 0 0 "[ . 1 . 2]" 2
115 1 30 THR H 1 30 THR HB . . 3.040 2.681 2.552 2.845 . 0 0 "[ . 1 . 2]" 2
116 1 29 ALA MB 1 30 THR H . . 3.400 2.456 2.191 2.608 . 0 0 "[ . 1 . 2]" 2
117 1 26 SER QB 1 27 GLN H . . 4.520 2.530 2.170 3.368 . 0 0 "[ . 1 . 2]" 2
118 1 25 SER HA 1 27 GLN H . . 4.750 4.332 3.873 4.674 . 0 0 "[ . 1 . 2]" 2
119 1 27 GLN H 1 27 GLN HB2 . . 3.160 2.315 2.165 2.557 . 0 0 "[ . 1 . 2]" 2
120 1 27 GLN H 1 27 GLN HB3 . . 3.770 3.544 3.464 3.590 . 0 0 "[ . 1 . 2]" 2
121 1 24 ILE HB 1 27 GLN H . . 4.440 3.651 3.173 4.041 . 0 0 "[ . 1 . 2]" 2
122 1 24 ILE MG 1 27 GLN H . . 4.870 4.719 4.527 4.899 0.029 12 0 "[ . 1 . 2]" 2
123 1 28 LEU H 1 30 THR H . . 4.620 4.401 4.196 4.570 . 0 0 "[ . 1 . 2]" 2
124 1 38 GLU H 1 38 GLU HG2 . . 5.350 3.979 2.432 5.186 . 0 0 "[ . 1 . 2]" 2
125 1 38 GLU H 1 38 GLU HG3 . . 5.350 3.828 1.930 4.849 . 0 0 "[ . 1 . 2]" 2
126 1 17 GLU H 1 19 GLY H . . 4.330 3.454 3.166 4.313 . 0 0 "[ . 1 . 2]" 2
127 1 15 CYS HB3 1 19 GLY H . . 3.750 2.880 1.963 3.229 . 0 0 "[ . 1 . 2]" 2
128 1 15 CYS HB2 1 19 GLY H . . 4.660 4.512 3.655 4.663 0.003 18 0 "[ . 1 . 2]" 2
129 1 18 CYS HB3 1 19 GLY H . . 4.860 3.870 3.799 4.037 . 0 0 "[ . 1 . 2]" 2
130 1 17 GLU HB2 1 19 GLY H . . 4.910 4.436 4.296 4.668 . 0 0 "[ . 1 . 2]" 2
131 1 15 CYS H 1 20 LYS H . . 4.660 3.420 3.014 3.995 . 0 0 "[ . 1 . 2]" 2
132 1 15 CYS H 1 15 CYS HB3 . . 3.330 2.535 2.312 2.759 . 0 0 "[ . 1 . 2]" 2
133 1 14 GLU QB 1 15 CYS H . . 4.000 3.406 2.547 3.889 . 0 0 "[ . 1 . 2]" 2
134 1 15 CYS H 1 28 LEU MD1 . . 4.270 3.149 2.562 3.926 . 0 0 "[ . 1 . 2]" 2
135 1 28 LEU MD2 1 32 GLN HE21 . . 5.070 3.354 2.362 4.413 . 0 0 "[ . 1 . 2]" 2
136 1 28 LEU MD2 1 32 GLN HE22 . . 5.070 3.660 1.956 5.047 . 0 0 "[ . 1 . 2]" 2
137 1 18 CYS H 1 19 GLY H . . 2.940 2.190 1.861 2.504 . 0 0 "[ . 1 . 2]" 2
138 1 17 GLU H 1 18 CYS H . . 3.290 2.321 2.001 3.027 . 0 0 "[ . 1 . 2]" 2
139 1 18 CYS HB2 1 35 HIS HE1 . . 4.160 3.940 3.697 4.163 0.003 13 0 "[ . 1 . 2]" 2
140 1 20 LYS QD 1 31 HIS HE1 . . 3.950 2.993 2.009 3.943 . 0 0 "[ . 1 . 2]" 2
141 1 15 CYS H 1 21 SER HA . . 4.010 3.020 2.709 3.367 . 0 0 "[ . 1 . 2]" 2
142 1 21 SER HA 1 22 PHE QD . . 3.890 3.140 2.695 3.383 . 0 0 "[ . 1 . 2]" 2
143 1 21 SER HA 1 22 PHE QE . . 4.750 4.219 3.776 4.590 . 0 0 "[ . 1 . 2]" 2
144 1 14 GLU QB 1 21 SER HA . . 4.450 3.462 1.994 4.414 . 0 0 "[ . 1 . 2]" 2
145 1 13 PHE HB2 1 22 PHE QD . . 4.440 4.153 3.631 4.438 . 0 0 "[ . 1 . 2]" 2
146 1 22 PHE QD 1 27 GLN HB2 . . 4.030 3.392 3.080 3.806 . 0 0 "[ . 1 . 2]" 2
147 1 22 PHE QD 1 27 GLN HB3 . . 3.490 2.184 2.002 2.440 . 0 0 "[ . 1 . 2]" 2
148 1 22 PHE QD 1 28 LEU HB2 . . 3.780 2.626 2.162 2.997 . 0 0 "[ . 1 . 2]" 2
149 1 22 PHE QD 1 28 LEU MD1 . . 3.380 2.247 1.850 2.787 . 0 0 "[ . 1 . 2]" 2
150 1 13 PHE QE 1 28 LEU MD2 . . 4.650 3.985 3.267 4.636 . 0 0 "[ . 1 . 2]" 2
151 1 13 PHE HA 1 13 PHE QD . . 3.650 2.704 2.420 3.122 . 0 0 "[ . 1 . 2]" 2
152 1 12 PRO HD2 1 13 PHE QD . . 4.220 3.854 3.524 4.213 . 0 0 "[ . 1 . 2]" 2
153 1 15 CYS HB3 1 22 PHE QE . . 4.440 3.675 3.003 4.269 . 0 0 "[ . 1 . 2]" 2
154 1 22 PHE QE 1 31 HIS HB2 . . 4.550 3.004 2.545 3.413 . 0 0 "[ . 1 . 2]" 2
155 1 15 CYS HB2 1 22 PHE QE . . 3.860 2.640 2.044 3.296 . 0 0 "[ . 1 . 2]" 2
156 1 22 PHE QE 1 31 HIS HB3 . . 4.550 3.218 2.846 3.615 . 0 0 "[ . 1 . 2]" 2
157 1 20 LYS QD 1 22 PHE QE . . 4.620 4.017 3.113 4.492 . 0 0 "[ . 1 . 2]" 2
158 1 20 LYS HB3 1 22 PHE QE . . 4.360 3.136 2.162 3.959 . 0 0 "[ . 1 . 2]" 2
159 1 20 LYS HB2 1 22 PHE QE . . 4.360 3.659 2.827 4.321 . 0 0 "[ . 1 . 2]" 2
160 1 22 PHE QE 1 28 LEU MD1 . . 3.770 2.282 1.975 2.648 . 0 0 "[ . 1 . 2]" 2
161 1 13 PHE HZ 1 25 SER HB2 . . 4.860 3.576 2.509 4.845 . 0 0 "[ . 1 . 2]" 2
162 1 22 PHE HZ 1 31 HIS HB2 . . 4.520 2.467 1.998 3.254 . 0 0 "[ . 1 . 2]" 2
163 1 22 PHE HZ 1 31 HIS HB3 . . 4.520 2.955 2.495 3.320 . 0 0 "[ . 1 . 2]" 2
164 1 20 LYS QD 1 22 PHE HZ . . 4.060 3.489 2.305 4.056 . 0 0 "[ . 1 . 2]" 2
165 1 20 LYS HB3 1 22 PHE HZ . . 4.610 3.383 2.486 4.000 . 0 0 "[ . 1 . 2]" 2
166 1 20 LYS HB2 1 22 PHE HZ . . 4.610 3.974 3.342 4.610 . 2 0 "[ . 1 . 2]" 2
167 1 32 GLN QG 1 35 HIS HD2 . . 4.190 3.349 2.624 3.913 . 0 0 "[ . 1 . 2]" 2
168 1 17 GLU HB2 1 35 HIS HD2 . . 4.280 3.435 2.358 4.224 . 0 0 "[ . 1 . 2]" 2
169 1 15 CYS HA 1 16 ALA MB . . 4.510 3.918 3.809 3.985 . 0 0 "[ . 1 . 2]" 2
170 1 42 GLY HA3 1 43 PRO QD . . 3.720 2.566 1.957 3.461 . 0 0 "[ . 1 . 2]" 2
171 1 24 ILE H 1 24 ILE MG . . 4.510 3.109 2.752 3.484 . 0 0 "[ . 1 . 2]" 2
172 1 23 SER QB 1 24 ILE MG . . 4.070 3.094 2.672 3.626 . 0 0 "[ . 1 . 2]" 2
173 1 24 ILE MG 1 27 GLN HB2 . . 5.460 4.924 4.759 5.155 . 0 0 "[ . 1 . 2]" 2
174 1 28 LEU H 1 29 ALA MB . . 4.670 4.344 4.153 4.527 . 0 0 "[ . 1 . 2]" 2
175 1 24 ILE MG 1 26 SER QB . . 4.830 4.471 4.026 4.842 0.012 19 0 "[ . 1 . 2]" 2
176 1 29 ALA MB 1 30 THR HA . . 4.090 3.705 3.621 3.818 . 0 0 "[ . 1 . 2]" 2
177 1 13 PHE HB2 1 22 PHE HB3 . . 4.330 4.240 4.009 4.334 0.004 13 0 "[ . 1 . 2]" 2
178 1 22 PHE HB3 1 27 GLN HB2 . . 3.640 2.528 2.056 2.979 . 0 0 "[ . 1 . 2]" 2
179 1 22 PHE HB3 1 28 LEU HB2 . . 4.570 3.873 3.534 4.319 . 0 0 "[ . 1 . 2]" 2
180 1 22 PHE HB3 1 28 LEU MD1 . . 5.160 4.908 4.591 5.157 . 0 0 "[ . 1 . 2]" 2
181 1 22 PHE HB2 1 27 GLN HB2 . . 4.190 3.680 3.023 4.192 0.002 12 0 "[ . 1 . 2]" 2
182 1 22 PHE HB2 1 27 GLN HB3 . . 4.510 4.058 3.673 4.354 . 0 0 "[ . 1 . 2]" 2
183 1 22 PHE HB2 1 28 LEU HB3 . . 4.800 4.005 3.646 4.407 . 0 0 "[ . 1 . 2]" 2
184 1 22 PHE HB2 1 28 LEU HB2 . . 4.100 2.635 2.194 3.026 . 0 0 "[ . 1 . 2]" 2
185 1 22 PHE HB3 1 27 GLN HB3 . . 3.820 2.714 2.277 3.009 . 0 0 "[ . 1 . 2]" 2
186 1 13 PHE HB2 1 22 PHE HB2 . . 3.820 2.858 2.548 3.035 . 0 0 "[ . 1 . 2]" 2
187 1 22 PHE HB2 1 28 LEU MD2 . . 4.960 4.234 3.935 4.599 . 0 0 "[ . 1 . 2]" 2
188 1 22 PHE HB2 1 28 LEU MD1 . . 5.200 3.815 3.418 4.074 . 0 0 "[ . 1 . 2]" 2
189 1 31 HIS HE1 1 34 ILE MG . . 5.060 4.780 4.206 5.063 0.003 6 0 "[ . 1 . 2]" 2
190 1 24 ILE HB 1 27 GLN HB2 . . 5.310 4.629 4.202 5.251 . 0 0 "[ . 1 . 2]" 2
191 1 31 HIS HE1 1 34 ILE MD . . 3.530 2.519 2.032 3.056 . 0 0 "[ . 1 . 2]" 2
192 1 34 ILE H 1 34 ILE MD . . 4.560 3.873 3.592 3.995 . 0 0 "[ . 1 . 2]" 2
193 1 31 HIS HA 1 34 ILE MD . . 4.610 4.305 3.594 4.613 0.003 6 0 "[ . 1 . 2]" 2
194 1 34 ILE HA 1 34 ILE MD . . 4.200 4.118 4.069 4.162 . 0 0 "[ . 1 . 2]" 2
195 1 22 PHE QD 1 28 LEU HB3 . . 4.500 4.267 3.866 4.449 . 0 0 "[ . 1 . 2]" 2
196 1 28 LEU HB3 1 28 LEU MD2 . . 3.320 2.236 2.112 2.390 . 0 0 "[ . 1 . 2]" 2
197 1 30 THR HA 1 33 ARG H . . 4.580 4.030 3.801 4.194 . 0 0 "[ . 1 . 2]" 2
198 1 30 THR HA 1 30 THR MG . . 3.260 2.281 2.166 2.438 . 0 0 "[ . 1 . 2]" 2
199 1 23 SER QB 1 24 ILE MD . . 4.950 4.170 3.725 4.544 . 0 0 "[ . 1 . 2]" 2
200 1 24 ILE MD 1 26 SER HA . . 5.500 4.745 3.646 5.432 . 0 0 "[ . 1 . 2]" 2
201 1 24 ILE MD 1 27 GLN H . . 4.510 2.824 1.678 3.423 . 0 0 "[ . 1 . 2]" 2
202 1 24 ILE MD 1 27 GLN HG2 . . 4.630 2.685 1.969 3.910 . 0 0 "[ . 1 . 2]" 2
203 1 24 ILE MD 1 27 GLN HG3 . . 4.630 2.918 1.960 3.822 . 0 0 "[ . 1 . 2]" 2
204 1 24 ILE HB 1 24 ILE MD . . 3.650 2.314 2.118 2.451 . 0 0 "[ . 1 . 2]" 2
205 1 13 PHE H 1 21 SER QB . . 5.010 4.780 4.197 5.007 . 0 0 "[ . 1 . 2]" 2
206 1 15 CYS H 1 21 SER QB . . 4.930 4.498 3.760 4.924 . 0 0 "[ . 1 . 2]" 2
207 1 21 SER QB 1 22 PHE QD . . 4.810 4.570 4.236 4.811 0.001 13 0 "[ . 1 . 2]" 2
208 1 14 GLU QB 1 21 SER QB . . 3.830 3.357 2.058 3.830 0.000 2 0 "[ . 1 . 2]" 2
209 1 11 LYS HB2 1 21 SER QB . . 4.090 2.663 2.136 3.712 . 0 0 "[ . 1 . 2]" 2
210 1 11 LYS HD2 1 21 SER QB . . 4.400 2.873 1.991 4.229 . 0 0 "[ . 1 . 2]" 2
211 1 11 LYS HB3 1 21 SER QB . . 4.090 3.136 2.049 3.914 . 0 0 "[ . 1 . 2]" 2
212 1 11 LYS HD3 1 21 SER QB . . 4.400 3.171 1.887 4.394 . 0 0 "[ . 1 . 2]" 2
213 1 13 PHE HB3 1 22 PHE H . . 4.720 4.170 3.582 4.628 . 0 0 "[ . 1 . 2]" 2
214 1 13 PHE H 1 13 PHE HB3 . . 3.870 3.752 3.640 3.864 . 0 0 "[ . 1 . 2]" 2
215 1 13 PHE HB3 1 22 PHE HB3 . . 4.970 4.793 4.579 4.969 . 0 0 "[ . 1 . 2]" 2
216 1 13 PHE HB3 1 22 PHE HB2 . . 4.100 3.180 2.897 3.455 . 0 0 "[ . 1 . 2]" 2
217 1 13 PHE HB3 1 28 LEU HB3 . . 4.100 3.313 2.769 3.710 . 0 0 "[ . 1 . 2]" 2
218 1 13 PHE HB3 1 28 LEU HB2 . . 3.850 2.648 2.230 3.093 . 0 0 "[ . 1 . 2]" 2
219 1 12 PRO HB2 1 13 PHE HB2 . . 5.440 4.955 4.597 5.391 . 0 0 "[ . 1 . 2]" 2
220 1 13 PHE HB2 1 28 LEU HB3 . . 5.500 4.564 4.054 5.025 . 0 0 "[ . 1 . 2]" 2
221 1 13 PHE HB2 1 28 LEU HB2 . . 4.020 3.722 3.179 4.017 . 0 0 "[ . 1 . 2]" 2
222 1 13 PHE HB2 1 28 LEU MD2 . . 4.050 3.751 3.376 3.999 . 0 0 "[ . 1 . 2]" 2
223 1 34 ILE H 1 34 ILE HB . . 3.810 3.612 3.556 3.679 . 0 0 "[ . 1 . 2]" 2
224 1 34 ILE HB 1 34 ILE MD . . 3.400 2.287 2.098 2.483 . 0 0 "[ . 1 . 2]" 2
225 1 23 SER QB 1 24 ILE HG13 . . 4.460 4.129 2.776 4.464 0.004 13 0 "[ . 1 . 2]" 2
226 1 23 SER QB 1 24 ILE HG12 . . 4.460 3.046 2.610 3.894 . 0 0 "[ . 1 . 2]" 2
227 1 34 ILE HA 1 34 ILE MG . . 3.290 2.435 2.348 2.518 . 0 0 "[ . 1 . 2]" 2
228 1 36 THR HA 1 36 THR MG . . 3.420 2.645 2.154 3.208 . 0 0 "[ . 1 . 2]" 2
229 1 31 HIS HD2 1 32 GLN QG . . 3.860 2.674 1.982 3.463 . 0 0 "[ . 1 . 2]" 2
230 1 28 LEU HA 1 32 GLN QG . . 4.860 4.285 3.932 4.650 . 0 0 "[ . 1 . 2]" 2
231 1 28 LEU HG 1 32 GLN QG . . 3.900 2.680 2.261 3.311 . 0 0 "[ . 1 . 2]" 2
232 1 28 LEU MD1 1 32 GLN QG . . 3.520 2.318 1.922 2.968 . 0 0 "[ . 1 . 2]" 2
233 1 13 PHE QE 1 25 SER HB3 . . 4.520 3.286 2.140 4.290 . 0 0 "[ . 1 . 2]" 2
234 1 13 PHE HZ 1 25 SER HB3 . . 4.860 3.558 2.450 4.663 . 0 0 "[ . 1 . 2]" 2
235 1 13 PHE QE 1 25 SER HB2 . . 4.520 3.139 2.133 4.176 . 0 0 "[ . 1 . 2]" 2
236 1 26 SER QB 1 29 ALA MB . . 4.790 4.358 3.966 4.707 . 0 0 "[ . 1 . 2]" 2
237 1 24 ILE MD 1 26 SER QB . . 5.030 2.438 1.758 3.606 . 0 0 "[ . 1 . 2]" 2
238 1 13 PHE QE 1 25 SER HA . . 4.570 3.564 2.870 3.941 . 0 0 "[ . 1 . 2]" 2
239 1 13 PHE QD 1 25 SER HA . . 4.330 3.169 2.449 3.582 . 0 0 "[ . 1 . 2]" 2
240 1 25 SER HA 1 28 LEU MD2 . . 4.400 3.302 2.764 3.710 . 0 0 "[ . 1 . 2]" 2
241 1 25 SER HA 1 28 LEU HB3 . . 3.890 2.666 2.145 2.993 . 0 0 "[ . 1 . 2]" 2
242 1 25 SER HA 1 28 LEU HB2 . . 4.390 3.722 3.272 4.201 . 0 0 "[ . 1 . 2]" 2
243 1 27 GLN H 1 27 GLN HG2 . . 4.100 2.996 2.080 4.125 0.025 12 0 "[ . 1 . 2]" 2
244 1 27 GLN H 1 27 GLN HG3 . . 4.100 3.425 2.624 4.062 . 0 0 "[ . 1 . 2]" 2
245 1 26 SER HA 1 29 ALA H . . 4.010 3.711 3.429 4.014 0.004 19 0 "[ . 1 . 2]" 2
246 1 26 SER HA 1 29 ALA MB . . 3.210 2.714 2.352 3.081 . 0 0 "[ . 1 . 2]" 2
247 1 20 LYS HB3 1 21 SER H . . 4.550 3.019 2.118 4.111 . 0 0 "[ . 1 . 2]" 2
248 1 30 THR MG 1 31 HIS HA . . 4.460 3.929 3.494 4.205 . 0 0 "[ . 1 . 2]" 2
249 1 31 HIS HA 1 34 ILE MG . . 4.300 3.179 2.413 3.577 . 0 0 "[ . 1 . 2]" 2
250 1 17 GLU HB2 1 18 CYS HB2 . . 5.500 5.455 5.355 5.504 0.004 3 0 "[ . 1 . 2]" 2
251 1 18 CYS HB3 1 35 HIS HE1 . . 3.490 2.267 2.002 2.767 . 0 0 "[ . 1 . 2]" 2
252 1 17 GLU HB2 1 18 CYS HB3 . . 4.850 4.100 3.900 4.293 . 0 0 "[ . 1 . 2]" 2
253 1 17 GLU HB3 1 18 CYS HB3 . . 5.400 4.234 4.026 4.504 . 0 0 "[ . 1 . 2]" 2
254 1 32 GLN HA 1 34 ILE H . . 4.420 4.022 3.273 4.429 0.009 19 0 "[ . 1 . 2]" 2
255 1 31 HIS HD2 1 32 GLN HA . . 3.800 2.953 2.322 3.782 . 0 0 "[ . 1 . 2]" 2
256 1 32 GLN HA 1 35 HIS HD2 . . 3.370 2.174 1.999 2.616 . 0 0 "[ . 1 . 2]" 2
257 1 31 HIS HA 1 32 GLN HA . . 5.500 4.869 4.835 4.921 . 0 0 "[ . 1 . 2]" 2
258 1 32 GLN HA 1 33 ARG HA . . 5.500 4.870 4.803 4.926 . 0 0 "[ . 1 . 2]" 2
259 1 32 GLN HA 1 32 GLN QG . . 3.320 2.387 2.138 2.696 . 0 0 "[ . 1 . 2]" 2
260 1 12 PRO HB3 1 13 PHE H . . 4.460 4.287 4.146 4.467 0.007 20 0 "[ . 1 . 2]" 2
261 1 33 ARG HA 1 36 THR H . . 4.780 3.363 2.938 4.352 . 0 0 "[ . 1 . 2]" 2
262 1 33 ARG HA 1 33 ARG QD . . 4.320 3.785 2.508 4.377 0.057 20 0 "[ . 1 . 2]" 2
263 1 33 ARG HA 1 33 ARG HG3 . . 4.140 3.638 3.574 3.870 . 0 0 "[ . 1 . 2]" 2
264 1 33 ARG HA 1 36 THR MG . . 4.320 3.042 1.951 4.331 0.011 15 0 "[ . 1 . 2]" 2
265 1 16 ALA MB 1 17 GLU HA . . 4.580 4.089 3.732 4.203 . 0 0 "[ . 1 . 2]" 2
266 1 27 GLN HA 1 27 GLN HG2 . . 3.820 2.714 2.171 3.116 . 0 0 "[ . 1 . 2]" 2
267 1 27 GLN HA 1 27 GLN HG3 . . 3.820 3.360 2.652 3.804 . 0 0 "[ . 1 . 2]" 2
268 1 27 GLN HA 1 31 HIS H . . 5.500 4.779 4.576 5.079 . 0 0 "[ . 1 . 2]" 2
269 1 22 PHE QD 1 28 LEU HA . . 3.960 3.055 2.639 3.349 . 0 0 "[ . 1 . 2]" 2
270 1 28 LEU HA 1 31 HIS HD2 . . 4.640 4.259 3.641 4.625 . 0 0 "[ . 1 . 2]" 2
271 1 22 PHE QE 1 28 LEU HA . . 4.460 3.122 2.893 3.396 . 0 0 "[ . 1 . 2]" 2
272 1 28 LEU HA 1 29 ALA HA . . 4.900 4.838 4.787 4.897 . 0 0 "[ . 1 . 2]" 2
273 1 28 LEU HA 1 31 HIS HB2 . . 4.000 3.812 3.393 4.006 0.006 12 0 "[ . 1 . 2]" 2
274 1 28 LEU HA 1 31 HIS HB3 . . 4.000 2.616 2.252 3.071 . 0 0 "[ . 1 . 2]" 2
275 1 22 PHE HB2 1 28 LEU HA . . 4.910 3.822 3.369 4.202 . 0 0 "[ . 1 . 2]" 2
276 1 28 LEU HA 1 28 LEU HG . . 4.060 3.236 3.102 3.382 . 0 0 "[ . 1 . 2]" 2
277 1 28 LEU HA 1 28 LEU MD1 . . 3.150 2.285 2.009 2.588 . 0 0 "[ . 1 . 2]" 2
278 1 33 ARG HB3 1 34 ILE H . . 4.760 3.796 3.562 4.060 . 0 0 "[ . 1 . 2]" 2
279 1 33 ARG H 1 33 ARG HB3 . . 3.860 2.844 2.253 3.583 . 0 0 "[ . 1 . 2]" 2
280 1 33 ARG H 1 33 ARG HB2 . . 3.860 3.243 2.653 3.590 . 0 0 "[ . 1 . 2]" 2
281 1 15 CYS HB3 1 20 LYS H . . 3.560 2.096 1.899 2.479 . 0 0 "[ . 1 . 2]" 2
282 1 15 CYS HB3 1 31 HIS HD2 . . 4.650 4.270 3.800 4.627 . 0 0 "[ . 1 . 2]" 2
283 1 15 CYS HB3 1 28 LEU MD1 . . 4.030 3.772 3.470 4.014 . 0 0 "[ . 1 . 2]" 2
284 1 15 CYS H 1 15 CYS HB2 . . 3.390 2.600 2.354 3.025 . 0 0 "[ . 1 . 2]" 2
285 1 15 CYS HB2 1 20 LYS H . . 4.020 3.663 3.327 3.973 . 0 0 "[ . 1 . 2]" 2
286 1 15 CYS HB2 1 31 HIS HD2 . . 3.500 3.024 2.473 3.473 . 0 0 "[ . 1 . 2]" 2
287 1 15 CYS HB2 1 20 LYS HB3 . . 4.950 4.213 2.698 4.969 0.019 15 0 "[ . 1 . 2]" 2
288 1 15 CYS HB2 1 20 LYS HB2 . . 4.950 3.891 3.067 4.918 . 0 0 "[ . 1 . 2]" 2
289 1 17 GLU H 1 17 GLU HB3 . . 3.740 3.708 3.591 3.768 0.028 7 0 "[ . 1 . 2]" 2
290 1 17 GLU HB3 1 18 CYS H . . 4.170 3.330 3.101 3.710 . 0 0 "[ . 1 . 2]" 2
291 1 20 LYS HA 1 20 LYS QD . . 4.740 3.695 2.057 4.156 . 0 0 "[ . 1 . 2]" 2
292 1 29 ALA HA 1 32 GLN QG . . 4.120 3.498 2.809 4.129 0.009 13 0 "[ . 1 . 2]" 2
293 1 29 ALA HA 1 32 GLN HB2 . . 3.850 2.815 2.435 3.201 . 0 0 "[ . 1 . 2]" 2
294 1 28 LEU HG 1 29 ALA HA . . 4.230 3.342 3.103 3.710 . 0 0 "[ . 1 . 2]" 2
295 1 27 GLN HB3 1 28 LEU H . . 4.690 3.219 2.858 3.562 . 0 0 "[ . 1 . 2]" 2
296 1 28 LEU MD2 1 29 ALA HA . . 4.800 4.438 3.894 4.783 . 0 0 "[ . 1 . 2]" 2
297 1 28 LEU MD1 1 29 ALA HA . . 5.230 4.470 4.083 4.780 . 0 0 "[ . 1 . 2]" 2
298 1 32 GLN H 1 32 GLN HB3 . . 3.890 3.578 3.515 3.612 . 0 0 "[ . 1 . 2]" 2
299 1 32 GLN HB3 1 33 ARG H . . 4.700 3.839 3.633 4.089 . 0 0 "[ . 1 . 2]" 2
300 1 29 ALA HA 1 32 GLN HB3 . . 5.010 4.441 4.071 4.886 . 0 0 "[ . 1 . 2]" 2
301 1 32 GLN HB3 1 33 ARG HA . . 5.310 4.413 4.229 4.718 . 0 0 "[ . 1 . 2]" 2
302 1 33 ARG HA 1 33 ARG HG2 . . 4.140 3.507 2.593 4.232 0.092 14 0 "[ . 1 . 2]" 2
303 1 20 LYS H 1 20 LYS HG3 . . 4.720 3.805 3.090 4.600 . 0 0 "[ . 1 . 2]" 2
304 1 20 LYS HG3 1 21 SER H . . 4.880 4.026 2.060 4.830 . 0 0 "[ . 1 . 2]" 2
305 1 24 ILE HG13 1 27 GLN HB2 . . 4.570 2.456 2.052 2.991 . 0 0 "[ . 1 . 2]" 2
306 1 20 LYS H 1 20 LYS HG2 . . 4.720 4.384 3.170 4.723 0.003 6 0 "[ . 1 . 2]" 2
307 1 24 ILE HG12 1 27 GLN HB2 . . 4.570 3.557 3.176 4.288 . 0 0 "[ . 1 . 2]" 2
308 1 13 PHE QD 1 28 LEU MD2 . . 3.850 2.357 1.857 3.010 . 0 0 "[ . 1 . 2]" 2
309 1 13 PHE HA 1 28 LEU MD2 . . 4.050 3.154 2.630 3.689 . 0 0 "[ . 1 . 2]" 2
310 1 28 LEU HA 1 28 LEU MD2 . . 4.390 3.952 3.895 4.012 . 0 0 "[ . 1 . 2]" 2
311 1 13 PHE HB3 1 28 LEU MD2 . . 3.360 2.204 1.893 2.533 . 0 0 "[ . 1 . 2]" 2
312 1 11 LYS HA 1 11 LYS HG2 . . 4.250 2.890 2.203 3.633 . 0 0 "[ . 1 . 2]" 2
313 1 11 LYS HA 1 11 LYS HG3 . . 4.250 2.920 2.179 3.894 . 0 0 "[ . 1 . 2]" 2
314 1 11 LYS HA 1 12 PRO HD2 . . 3.190 2.219 1.918 2.481 . 0 0 "[ . 1 . 2]" 2
315 1 12 PRO HD3 1 13 PHE H . . 4.450 3.888 3.837 3.999 . 0 0 "[ . 1 . 2]" 2
316 1 12 PRO HD3 1 13 PHE QD . . 5.190 5.028 4.653 5.185 . 0 0 "[ . 1 . 2]" 2
317 1 11 LYS HA 1 12 PRO HD3 . . 3.170 2.387 2.254 2.761 . 0 0 "[ . 1 . 2]" 2
318 1 42 GLY HA2 1 43 PRO QD . . 3.720 2.575 1.946 3.460 . 0 0 "[ . 1 . 2]" 2
319 1 28 LEU MD1 1 31 HIS HD2 . . 3.570 2.748 2.248 3.421 . 0 0 "[ . 1 . 2]" 2
320 1 15 CYS HA 1 28 LEU MD1 . . 3.490 2.648 2.152 3.201 . 0 0 "[ . 1 . 2]" 2
321 1 15 CYS HB2 1 28 LEU MD1 . . 3.420 2.441 2.155 2.690 . 0 0 "[ . 1 . 2]" 2
322 1 30 THR MG 1 33 ARG QD . . 4.430 3.582 2.359 4.441 0.011 16 0 "[ . 1 . 2]" 2
323 1 7 GLY QA 1 9 GLY H . . 4.310 3.578 3.038 4.310 0.000 7 0 "[ . 1 . 2]" 2
324 1 10 GLU H 1 10 GLU QB . . 3.680 2.590 2.165 3.357 . 0 0 "[ . 1 . 2]" 2
325 1 11 LYS H 1 11 LYS QB . . 3.680 2.512 2.258 2.851 . 0 0 "[ . 1 . 2]" 2
326 1 11 LYS H 1 11 LYS QG . . 4.570 3.026 2.094 4.026 . 0 0 "[ . 1 . 2]" 2
327 1 11 LYS HA 1 11 LYS QG . . 3.660 2.429 2.158 3.339 . 0 0 "[ . 1 . 2]" 2
328 1 11 LYS QB 1 12 PRO HD2 . . 3.840 2.687 2.029 3.861 0.021 16 0 "[ . 1 . 2]" 2
329 1 11 LYS QB 1 12 PRO HD3 . . 4.910 3.809 3.398 4.451 . 0 0 "[ . 1 . 2]" 2
330 1 11 LYS QB 1 21 SER QB . . 3.530 2.359 1.954 3.060 . 0 0 "[ . 1 . 2]" 2
331 1 11 LYS QB 1 22 PHE H . . 4.590 3.182 2.419 4.068 . 0 0 "[ . 1 . 2]" 2
332 1 11 LYS QE 1 11 LYS QG . . 3.310 2.227 2.053 2.466 . 0 0 "[ . 1 . 2]" 2
333 1 11 LYS QG 1 12 PRO HD2 . . 4.250 3.392 2.628 4.253 0.003 17 0 "[ . 1 . 2]" 2
334 1 11 LYS QG 1 21 SER QB . . 4.180 3.100 1.936 3.825 . 0 0 "[ . 1 . 2]" 2
335 1 11 LYS QD 1 21 SER QB . . 3.860 2.393 1.816 3.334 . 0 0 "[ . 1 . 2]" 2
336 1 11 LYS QD 1 22 PHE H . . 5.040 3.713 2.608 4.606 . 0 0 "[ . 1 . 2]" 2
337 1 12 PRO QG 1 13 PHE H . . 4.240 2.692 2.361 3.158 . 0 0 "[ . 1 . 2]" 2
338 1 12 PRO QG 1 13 PHE QD . . 4.340 2.358 2.005 2.965 . 0 0 "[ . 1 . 2]" 2
339 1 12 PRO QG 1 13 PHE QE . . 4.500 3.207 2.715 3.716 . 0 0 "[ . 1 . 2]" 2
340 1 13 PHE QE 1 25 SER QB . . 3.950 2.534 2.119 2.890 . 0 0 "[ . 1 . 2]" 2
341 1 13 PHE HZ 1 25 SER QB . . 4.260 2.804 2.433 3.717 . 0 0 "[ . 1 . 2]" 2
342 1 14 GLU H 1 14 GLU QG . . 4.690 3.545 2.121 4.293 . 0 0 "[ . 1 . 2]" 2
343 1 14 GLU QG 1 15 CYS H . . 4.650 3.406 2.066 4.643 . 0 0 "[ . 1 . 2]" 2
344 1 14 GLU QG 1 21 SER HA . . 4.580 3.286 1.990 4.440 . 0 0 "[ . 1 . 2]" 2
345 1 14 GLU QG 1 21 SER QB . . 3.790 2.935 1.960 3.800 0.010 13 0 "[ . 1 . 2]" 2
346 1 15 CYS HB3 1 19 GLY QA . . 4.920 3.961 3.129 4.438 . 0 0 "[ . 1 . 2]" 2
347 1 15 CYS HB3 1 20 LYS QB . . 4.360 2.892 2.474 3.633 . 0 0 "[ . 1 . 2]" 2
348 1 16 ALA HA 1 17 GLU QG . . 5.280 4.805 4.576 5.282 0.002 5 0 "[ . 1 . 2]" 2
349 1 17 GLU H 1 17 GLU QG . . 3.740 2.890 1.944 3.672 . 0 0 "[ . 1 . 2]" 2
350 1 18 CYS H 1 19 GLY QA . . 4.580 4.036 3.795 4.282 . 0 0 "[ . 1 . 2]" 2
351 1 18 CYS HB2 1 20 LYS QB . . 5.340 4.805 3.663 5.328 . 0 0 "[ . 1 . 2]" 2
352 1 19 GLY H 1 20 LYS QB . . 5.030 3.709 3.489 3.875 . 0 0 "[ . 1 . 2]" 2
353 1 20 LYS H 1 20 LYS QB . . 3.190 2.452 2.219 2.669 . 0 0 "[ . 1 . 2]" 2
354 1 20 LYS HA 1 20 LYS QG . . 3.520 2.367 2.209 2.735 . 0 0 "[ . 1 . 2]" 2
355 1 20 LYS QB 1 20 LYS QD . . 3.480 2.162 2.026 2.296 . 0 0 "[ . 1 . 2]" 2
356 1 20 LYS QB 1 21 SER H . . 3.770 2.903 2.102 3.740 . 0 0 "[ . 1 . 2]" 2
357 1 20 LYS QB 1 22 PHE QE . . 3.740 2.877 2.151 3.362 . 0 0 "[ . 1 . 2]" 2
358 1 20 LYS QB 1 22 PHE HZ . . 3.800 3.169 2.455 3.541 . 0 0 "[ . 1 . 2]" 2
359 1 20 LYS QB 1 31 HIS HE1 . . 5.340 3.541 2.735 4.574 . 0 0 "[ . 1 . 2]" 2
360 1 20 LYS QG 1 21 SER H . . 4.070 3.261 1.898 3.976 . 0 0 "[ . 1 . 2]" 2
361 1 20 LYS QG 1 31 HIS HE1 . . 5.340 4.121 2.213 5.246 . 0 0 "[ . 1 . 2]" 2
362 1 22 PHE HB3 1 27 GLN QG . . 4.830 3.779 2.972 4.463 . 0 0 "[ . 1 . 2]" 2
363 1 22 PHE QE 1 31 HIS QB . . 3.940 2.740 2.430 3.068 . 0 0 "[ . 1 . 2]" 2
364 1 22 PHE HZ 1 31 HIS QB . . 3.750 2.326 1.921 2.840 . 0 0 "[ . 1 . 2]" 2
365 1 24 ILE H 1 24 ILE QG . . 3.400 2.024 1.843 2.229 . 0 0 "[ . 1 . 2]" 2
366 1 24 ILE HB 1 27 GLN QG . . 5.340 4.470 4.200 5.287 . 0 0 "[ . 1 . 2]" 2
367 1 24 ILE MG 1 27 GLN QG . . 5.340 4.360 3.821 5.273 . 0 0 "[ . 1 . 2]" 2
368 1 24 ILE QG 1 27 GLN H . . 3.290 2.247 1.922 3.337 0.047 19 0 "[ . 1 . 2]" 2
369 1 24 ILE QG 1 27 GLN HB2 . . 3.850 2.409 2.033 2.846 . 0 0 "[ . 1 . 2]" 2
370 1 24 ILE QG 1 27 GLN QG . . 3.700 2.237 1.859 3.293 . 0 0 "[ . 1 . 2]" 2
371 1 24 ILE MD 1 27 GLN QG . . 3.770 2.143 1.949 2.550 . 0 0 "[ . 1 . 2]" 2
372 1 24 ILE MD 1 27 GLN QE . . 4.290 3.475 2.228 4.271 . 0 0 "[ . 1 . 2]" 2
373 1 25 SER H 1 25 SER QB . . 3.700 2.410 2.138 2.691 . 0 0 "[ . 1 . 2]" 2
374 1 27 GLN H 1 27 GLN QG . . 3.530 2.575 2.058 3.053 . 0 0 "[ . 1 . 2]" 2
375 1 27 GLN HA 1 27 GLN QG . . 3.220 2.593 2.131 2.937 . 0 0 "[ . 1 . 2]" 2
376 1 27 GLN HA 1 27 GLN QE . . 5.330 3.710 2.489 4.619 . 0 0 "[ . 1 . 2]" 2
377 1 28 LEU HA 1 31 HIS QB . . 3.210 2.570 2.221 2.978 . 0 0 "[ . 1 . 2]" 2
378 1 28 LEU MD1 1 31 HIS QB . . 4.050 3.135 2.814 3.663 . 0 0 "[ . 1 . 2]" 2
379 1 28 LEU MD1 1 32 GLN QE . . 4.540 2.884 1.796 3.906 . 0 0 "[ . 1 . 2]" 2
380 1 28 LEU MD2 1 32 GLN QE . . 4.270 3.003 1.867 3.595 . 0 0 "[ . 1 . 2]" 2
381 1 30 THR HA 1 33 ARG QG . . 3.760 3.017 2.189 3.795 0.035 13 0 "[ . 1 . 2]" 2
382 1 31 HIS H 1 31 HIS QB . . 2.790 2.215 2.140 2.288 . 0 0 "[ . 1 . 2]" 2
383 1 31 HIS QB 1 32 GLN H . . 3.400 2.502 2.260 2.779 . 0 0 "[ . 1 . 2]" 2
384 1 32 GLN HA 1 35 HIS QB . . 4.530 2.943 2.211 3.877 . 0 0 "[ . 1 . 2]" 2
385 1 33 ARG H 1 33 ARG QB . . 3.360 2.467 2.229 2.726 . 0 0 "[ . 1 . 2]" 2
386 1 33 ARG H 1 33 ARG QG . . 2.900 2.264 1.875 2.668 . 0 0 "[ . 1 . 2]" 2
387 1 33 ARG HA 1 33 ARG QG . . 3.500 3.075 2.537 3.437 . 0 0 "[ . 1 . 2]" 2
388 1 33 ARG QB 1 34 ILE H . . 4.070 3.032 2.256 3.695 . 0 0 "[ . 1 . 2]" 2
389 1 33 ARG QG 1 34 ILE H . . 3.720 2.760 1.897 3.761 0.041 19 0 "[ . 1 . 2]" 2
390 1 34 ILE H 1 34 ILE QG . . 3.400 2.379 2.224 2.705 . 0 0 "[ . 1 . 2]" 2
391 1 34 ILE HA 1 34 ILE QG . . 3.690 3.297 3.268 3.305 . 0 0 "[ . 1 . 2]" 2
392 1 34 ILE QG 1 35 HIS H . . 4.120 2.357 1.805 2.681 . 0 0 "[ . 1 . 2]" 2
393 1 35 HIS H 1 35 HIS QB . . 3.260 2.339 2.163 2.545 . 0 0 "[ . 1 . 2]" 2
394 1 35 HIS QB 1 35 HIS HD2 . . 3.390 2.653 2.624 2.766 . 0 0 "[ . 1 . 2]" 2
395 1 35 HIS QB 1 36 THR H . . 4.380 2.858 2.679 3.649 . 0 0 "[ . 1 . 2]" 2
396 1 35 HIS QB 1 36 THR MG . . 4.520 3.600 2.869 4.577 0.057 15 0 "[ . 1 . 2]" 2
397 1 38 GLU H 1 38 GLU QB . . 3.580 2.491 2.134 3.288 . 0 0 "[ . 1 . 2]" 2
398 1 38 GLU H 1 38 GLU QG . . 4.590 3.348 1.920 4.354 . 0 0 "[ . 1 . 2]" 2
399 1 38 GLU HA 1 38 GLU QG . . 3.740 2.609 2.156 3.336 . 0 0 "[ . 1 . 2]" 2
400 1 39 LYS H 1 39 LYS QB . . 3.620 2.735 2.168 3.288 . 0 0 "[ . 1 . 2]" 2
401 1 39 LYS HA 1 40 PRO QD . . 3.210 2.001 1.943 2.092 . 0 0 "[ . 1 . 2]" 2
402 1 39 LYS QB 1 40 PRO QD . . 3.870 2.819 1.983 3.816 . 0 0 "[ . 1 . 2]" 2
403 1 39 LYS QG 1 40 PRO QD . . 4.870 2.937 1.809 4.216 . 0 0 "[ . 1 . 2]" 2
404 1 42 GLY QA 1 43 PRO QD . . 3.220 2.005 1.908 2.195 . 0 0 "[ . 1 . 2]" 2
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