NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
509319 |
2yto   |
11171 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2yto
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 6
_Distance_constraint_stats_list.Viol_total 0.056
_Distance_constraint_stats_list.Viol_max 0.001
_Distance_constraint_stats_list.Viol_rms 0.0001
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0005
_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 0.001 0.000 11 0 "[ . 1 . 2]"
1 18 CYS 0.001 0.001 14 0 "[ . 1 . 2]"
1 31 HIS 0.001 0.001 14 0 "[ . 1 . 2]"
1 35 HIS 0.001 0.001 6 0 "[ . 1 . 2]"
2 1 ZN 0.002 0.001 6 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 2.306 2.201 2.390 0.000 8 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.349 3.250 3.489 0.000 4 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.245 2.190 2.352 0.000 8 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.463 3.254 3.510 . 0 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.040 1.908 2.098 . 0 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 1.995 1.899 2.098 0.001 6 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.851 3.569 3.960 0.000 11 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.424 3.320 3.713 . 0 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.568 3.323 3.716 . 0 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.405 3.319 3.637 0.001 14 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.586 3.434 3.719 . 0 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.115 3.001 3.306 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 346
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 0.776
_Distance_constraint_stats_list.Viol_max 0.009
_Distance_constraint_stats_list.Viol_rms 0.0002
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0019
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 10 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LYS 0.001 0.001 18 0 "[ . 1 . 2]"
1 12 PRO 0.023 0.009 20 0 "[ . 1 . 2]"
1 13 TYR 0.023 0.009 20 0 "[ . 1 . 2]"
1 14 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 CYS 0.010 0.005 14 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LYS 0.002 0.001 9 0 "[ . 1 . 2]"
1 21 ALA 0.001 0.001 9 0 "[ . 1 . 2]"
1 22 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 THR 0.002 0.001 12 0 "[ . 1 . 2]"
1 24 ARG 0.001 0.001 12 0 "[ . 1 . 2]"
1 25 LYS 0.000 0.000 9 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 13 0 "[ . 1 . 2]"
1 27 GLY 0.001 0.001 7 0 "[ . 1 . 2]"
1 28 LEU 0.000 0.000 9 0 "[ . 1 . 2]"
1 29 HIS 0.000 0.000 12 0 "[ . 1 . 2]"
1 30 ILE 0.001 0.001 7 0 "[ . 1 . 2]"
1 31 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 ARG 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 17 ASP H 1 19 GLY H . . 4.310 3.576 3.176 4.290 . 0 0 "[ . 1 . 2]" 2
2 1 18 CYS H 1 19 GLY H . . 2.970 2.100 2.006 2.197 . 0 0 "[ . 1 . 2]" 2
3 1 13 TYR HA 1 14 LYS H . . 2.950 2.264 2.137 2.500 . 0 0 "[ . 1 . 2]" 2
4 1 15 CYS HB3 1 19 GLY H . . 3.630 2.863 1.960 3.330 . 0 0 "[ . 1 . 2]" 2
5 1 13 TYR HB3 1 14 LYS H . . 4.110 2.908 2.335 3.539 . 0 0 "[ . 1 . 2]" 2
6 1 14 LYS H 1 14 LYS QB . . 3.260 2.802 2.612 2.947 . 0 0 "[ . 1 . 2]" 2
7 1 14 LYS H 1 14 LYS HG2 . . 5.500 4.779 4.527 5.173 . 0 0 "[ . 1 . 2]" 2
8 1 14 LYS H 1 14 LYS HG3 . . 5.500 4.680 4.314 5.058 . 0 0 "[ . 1 . 2]" 2
9 1 14 LYS H 1 28 LEU MD2 . . 4.030 3.027 2.390 3.947 . 0 0 "[ . 1 . 2]" 2
10 1 13 TYR QD 1 14 LYS H . . 4.460 4.159 3.946 4.345 . 0 0 "[ . 1 . 2]" 2
11 1 13 TYR HB2 1 14 LYS H . . 4.540 3.769 3.190 4.239 . 0 0 "[ . 1 . 2]" 2
12 1 28 LEU MD1 1 32 GLN HE21 . . 4.630 3.417 2.388 4.295 . 0 0 "[ . 1 . 2]" 2
13 1 28 LEU MD1 1 32 GLN HE22 . . 4.630 4.182 3.390 4.596 . 0 0 "[ . 1 . 2]" 2
14 1 20 LYS HA 1 21 ALA H . . 2.750 2.198 2.140 2.543 . 0 0 "[ . 1 . 2]" 2
15 1 20 LYS HB3 1 21 ALA H . . 4.670 3.621 2.161 4.344 . 0 0 "[ . 1 . 2]" 2
16 1 21 ALA H 1 21 ALA MB . . 3.050 2.288 2.055 2.632 . 0 0 "[ . 1 . 2]" 2
17 1 15 CYS H 1 20 LYS H . . 4.500 2.903 2.177 3.470 . 0 0 "[ . 1 . 2]" 2
18 1 20 LYS H 1 21 ALA H . . 4.440 4.311 4.058 4.441 0.001 9 0 "[ . 1 . 2]" 2
19 1 15 CYS HB3 1 20 LYS H . . 3.400 2.068 1.901 2.498 . 0 0 "[ . 1 . 2]" 2
20 1 25 LYS HA 1 28 LEU H . . 4.020 3.804 3.648 4.011 . 0 0 "[ . 1 . 2]" 2
21 1 15 CYS HB2 1 20 LYS H . . 3.890 3.619 2.605 3.889 . 0 0 "[ . 1 . 2]" 2
22 1 22 PHE HB2 1 28 LEU H . . 4.490 3.695 3.453 4.006 . 0 0 "[ . 1 . 2]" 2
23 1 28 LEU H 1 28 LEU HB3 . . 3.400 2.283 2.219 2.371 . 0 0 "[ . 1 . 2]" 2
24 1 28 LEU H 1 28 LEU HG . . 4.400 4.254 4.140 4.365 . 0 0 "[ . 1 . 2]" 2
25 1 20 LYS H 1 20 LYS HB3 . . 3.640 3.222 2.623 3.641 0.001 7 0 "[ . 1 . 2]" 2
26 1 20 LYS H 1 20 LYS HB2 . . 3.640 2.702 2.371 3.372 . 0 0 "[ . 1 . 2]" 2
27 1 28 LEU H 1 28 LEU HB2 . . 3.530 2.901 2.797 3.073 . 0 0 "[ . 1 . 2]" 2
28 1 20 LYS H 1 20 LYS HG3 . . 4.800 4.101 3.495 4.706 . 0 0 "[ . 1 . 2]" 2
29 1 28 LEU H 1 28 LEU MD1 . . 4.680 4.291 4.221 4.365 . 0 0 "[ . 1 . 2]" 2
30 1 28 LEU H 1 28 LEU MD2 . . 4.960 4.167 4.081 4.233 . 0 0 "[ . 1 . 2]" 2
31 1 17 ASP H 1 17 ASP HB3 . . 3.990 3.208 2.392 3.847 . 0 0 "[ . 1 . 2]" 2
32 1 10 GLU HA 1 11 LYS H . . 3.550 2.550 2.183 3.545 . 0 0 "[ . 1 . 2]" 2
33 1 24 ARG HB3 1 27 GLY H . . 4.150 3.565 2.350 4.148 . 0 0 "[ . 1 . 2]" 2
34 1 24 ARG HB2 1 27 GLY H . . 4.150 2.800 2.535 3.224 . 0 0 "[ . 1 . 2]" 2
35 1 38 GLU H 1 38 GLU QG . . 4.670 3.487 1.890 4.195 . 0 0 "[ . 1 . 2]" 2
36 1 10 GLU H 1 10 GLU QG . . 4.650 3.004 1.900 4.196 . 0 0 "[ . 1 . 2]" 2
37 1 31 HIS H 1 32 GLN H . . 3.640 2.774 2.568 3.000 . 0 0 "[ . 1 . 2]" 2
38 1 28 LEU H 1 31 HIS H . . 5.500 4.713 4.476 4.987 . 0 0 "[ . 1 . 2]" 2
39 1 31 HIS H 1 31 HIS HD2 . . 5.500 4.884 4.676 5.141 . 0 0 "[ . 1 . 2]" 2
40 1 30 ILE MG 1 31 HIS H . . 4.000 3.356 2.999 3.617 . 0 0 "[ . 1 . 2]" 2
41 1 30 ILE H 1 31 HIS H . . 3.540 2.733 2.621 2.917 . 0 0 "[ . 1 . 2]" 2
42 1 31 HIS H 1 31 HIS HB2 . . 3.240 2.758 2.538 2.918 . 0 0 "[ . 1 . 2]" 2
43 1 31 HIS H 1 31 HIS HB3 . . 3.240 2.333 2.215 2.521 . 0 0 "[ . 1 . 2]" 2
44 1 30 ILE HB 1 31 HIS H . . 3.520 2.540 2.107 2.772 . 0 0 "[ . 1 . 2]" 2
45 1 31 HIS HD2 1 32 GLN H . . 4.660 3.619 2.875 4.145 . 0 0 "[ . 1 . 2]" 2
46 1 29 HIS HA 1 32 GLN H . . 4.590 3.748 3.426 4.112 . 0 0 "[ . 1 . 2]" 2
47 1 28 LEU MD1 1 32 GLN H . . 4.820 3.527 2.940 4.035 . 0 0 "[ . 1 . 2]" 2
48 1 32 GLN H 1 33 GLN H . . 3.820 2.811 2.455 3.046 . 0 0 "[ . 1 . 2]" 2
49 1 31 HIS HB2 1 32 GLN H . . 4.450 3.984 3.758 4.257 . 0 0 "[ . 1 . 2]" 2
50 1 32 GLN H 1 32 GLN QG . . 3.710 2.561 2.212 2.826 . 0 0 "[ . 1 . 2]" 2
51 1 32 GLN H 1 32 GLN HB3 . . 4.050 3.559 3.500 3.617 . 0 0 "[ . 1 . 2]" 2
52 1 32 GLN H 1 32 GLN HB2 . . 4.050 2.342 2.195 2.601 . 0 0 "[ . 1 . 2]" 2
53 1 34 SER H 1 35 HIS H . . 3.830 2.609 1.831 3.086 . 0 0 "[ . 1 . 2]" 2
54 1 35 HIS H 1 36 THR H . . 4.140 3.141 2.462 3.742 . 0 0 "[ . 1 . 2]" 2
55 1 35 HIS H 1 35 HIS HD2 . . 4.700 3.545 2.913 4.525 . 0 0 "[ . 1 . 2]" 2
56 1 32 GLN HA 1 35 HIS H . . 4.570 3.654 3.010 4.097 . 0 0 "[ . 1 . 2]" 2
57 1 29 HIS H 1 30 ILE H . . 3.760 2.970 2.873 3.071 . 0 0 "[ . 1 . 2]" 2
58 1 28 LEU H 1 29 HIS H . . 3.380 2.435 2.307 2.539 . 0 0 "[ . 1 . 2]" 2
59 1 29 HIS H 1 29 HIS QB . . 2.970 2.266 2.126 2.424 . 0 0 "[ . 1 . 2]" 2
60 1 25 LYS HA 1 29 HIS H . . 4.680 4.371 4.123 4.585 . 0 0 "[ . 1 . 2]" 2
61 1 28 LEU HG 1 29 HIS H . . 4.310 3.264 2.882 3.683 . 0 0 "[ . 1 . 2]" 2
62 1 28 LEU HB2 1 29 HIS H . . 4.040 3.931 3.862 4.040 . 0 0 "[ . 1 . 2]" 2
63 1 26 SER HA 1 29 HIS H . . 4.050 3.194 3.013 3.383 . 0 0 "[ . 1 . 2]" 2
64 1 28 LEU HB3 1 29 HIS H . . 3.510 2.566 2.450 2.729 . 0 0 "[ . 1 . 2]" 2
65 1 28 LEU MD1 1 29 HIS H . . 4.930 4.289 4.115 4.503 . 0 0 "[ . 1 . 2]" 2
66 1 28 LEU MD2 1 29 HIS H . . 5.150 3.949 3.664 4.285 . 0 0 "[ . 1 . 2]" 2
67 1 26 SER HA 1 30 ILE H . . 4.470 3.570 3.312 3.703 . 0 0 "[ . 1 . 2]" 2
68 1 29 HIS QB 1 30 ILE H . . 3.520 2.392 2.016 2.582 . 0 0 "[ . 1 . 2]" 2
69 1 30 ILE H 1 30 ILE HB . . 3.260 2.530 2.427 2.600 . 0 0 "[ . 1 . 2]" 2
70 1 30 ILE H 1 30 ILE MD . . 4.180 2.905 1.816 3.484 . 0 0 "[ . 1 . 2]" 2
71 1 12 PRO QD 1 13 TYR H . . 3.690 2.684 2.603 2.961 . 0 0 "[ . 1 . 2]" 2
72 1 30 ILE H 1 30 ILE HG13 . . 3.930 2.359 1.956 3.134 . 0 0 "[ . 1 . 2]" 2
73 1 13 TYR H 1 22 PHE H . . 3.960 3.763 3.498 3.951 . 0 0 "[ . 1 . 2]" 2
74 1 13 TYR H 1 13 TYR QD . . 3.540 2.923 2.280 3.328 . 0 0 "[ . 1 . 2]" 2
75 1 13 TYR H 1 13 TYR HB3 . . 4.020 3.760 3.645 3.921 . 0 0 "[ . 1 . 2]" 2
76 1 13 TYR H 1 13 TYR HB2 . . 3.330 2.733 2.544 2.919 . 0 0 "[ . 1 . 2]" 2
77 1 13 TYR H 1 22 PHE HB2 . . 4.890 4.722 4.481 4.890 . 0 0 "[ . 1 . 2]" 2
78 1 12 PRO HB3 1 13 TYR H . . 4.560 4.228 3.996 4.511 . 0 0 "[ . 1 . 2]" 2
79 1 23 THR H 1 24 ARG H . . 4.330 2.239 1.970 2.603 . 0 0 "[ . 1 . 2]" 2
80 1 13 TYR QD 1 24 ARG H . . 4.560 3.844 2.759 4.547 . 0 0 "[ . 1 . 2]" 2
81 1 24 ARG H 1 27 GLY H . . 5.060 4.198 3.842 4.643 . 0 0 "[ . 1 . 2]" 2
82 1 22 PHE HA 1 24 ARG H . . 4.540 4.216 3.805 4.520 . 0 0 "[ . 1 . 2]" 2
83 1 23 THR HB 1 24 ARG H . . 4.110 3.169 2.556 4.086 . 0 0 "[ . 1 . 2]" 2
84 1 22 PHE HB2 1 24 ARG H . . 4.030 3.819 3.063 4.030 . 0 0 "[ . 1 . 2]" 2
85 1 24 ARG H 1 24 ARG HB3 . . 4.190 3.624 3.200 3.805 . 0 0 "[ . 1 . 2]" 2
86 1 24 ARG H 1 24 ARG HB2 . . 4.190 2.714 2.249 3.618 . 0 0 "[ . 1 . 2]" 2
87 1 23 THR MG 1 24 ARG H . . 4.550 3.449 1.942 4.339 . 0 0 "[ . 1 . 2]" 2
88 1 22 PHE HB3 1 24 ARG H . . 3.580 3.005 2.567 3.236 . 0 0 "[ . 1 . 2]" 2
89 1 33 GLN H 1 33 GLN HG2 . . 4.260 2.594 1.950 3.504 . 0 0 "[ . 1 . 2]" 2
90 1 32 GLN HB3 1 33 GLN H . . 4.340 3.462 3.069 4.221 . 0 0 "[ . 1 . 2]" 2
91 1 11 LYS HB2 1 22 PHE H . . 4.550 3.586 2.657 4.549 . 0 0 "[ . 1 . 2]" 2
92 1 22 PHE H 1 22 PHE QD . . 3.350 2.658 2.400 3.033 . 0 0 "[ . 1 . 2]" 2
93 1 22 PHE H 1 22 PHE QE . . 4.750 4.656 4.475 4.748 . 0 0 "[ . 1 . 2]" 2
94 1 21 ALA HA 1 22 PHE H . . 2.960 2.262 2.153 2.429 . 0 0 "[ . 1 . 2]" 2
95 1 14 LYS HA 1 22 PHE H . . 4.110 3.290 2.678 4.008 . 0 0 "[ . 1 . 2]" 2
96 1 22 PHE H 1 22 PHE HB3 . . 3.990 3.868 3.769 3.982 . 0 0 "[ . 1 . 2]" 2
97 1 13 TYR HB3 1 22 PHE H . . 4.650 4.335 3.650 4.649 . 0 0 "[ . 1 . 2]" 2
98 1 13 TYR HB2 1 22 PHE H . . 4.220 3.041 2.390 3.500 . 0 0 "[ . 1 . 2]" 2
99 1 22 PHE H 1 22 PHE HB2 . . 3.510 2.832 2.654 3.091 . 0 0 "[ . 1 . 2]" 2
100 1 11 LYS HB3 1 22 PHE H . . 4.550 3.204 2.729 4.248 . 0 0 "[ . 1 . 2]" 2
101 1 21 ALA MB 1 22 PHE H . . 3.400 2.767 2.380 3.150 . 0 0 "[ . 1 . 2]" 2
102 1 22 PHE HB3 1 23 THR H . . 4.770 2.583 2.185 3.263 . 0 0 "[ . 1 . 2]" 2
103 1 15 CYS H 1 28 LEU MD1 . . 4.110 3.070 2.644 3.551 . 0 0 "[ . 1 . 2]" 2
104 1 15 CYS H 1 31 HIS HD2 . . 4.850 4.754 4.510 4.848 . 0 0 "[ . 1 . 2]" 2
105 1 15 CYS H 1 22 PHE QE . . 4.630 2.804 1.916 3.379 . 0 0 "[ . 1 . 2]" 2
106 1 15 CYS H 1 21 ALA HA . . 3.860 3.392 2.794 3.690 . 0 0 "[ . 1 . 2]" 2
107 1 14 LYS HA 1 15 CYS H . . 2.980 2.191 2.142 2.328 . 0 0 "[ . 1 . 2]" 2
108 1 15 CYS H 1 15 CYS HB3 . . 3.190 2.445 2.238 2.803 . 0 0 "[ . 1 . 2]" 2
109 1 15 CYS H 1 15 CYS HB2 . . 3.290 2.696 2.291 3.059 . 0 0 "[ . 1 . 2]" 2
110 1 14 LYS QB 1 15 CYS H . . 4.100 3.705 3.403 3.946 . 0 0 "[ . 1 . 2]" 2
111 1 14 LYS HG2 1 15 CYS H . . 5.500 3.569 1.960 5.001 . 0 0 "[ . 1 . 2]" 2
112 1 14 LYS HG3 1 15 CYS H . . 5.500 3.194 2.176 4.968 . 0 0 "[ . 1 . 2]" 2
113 1 17 ASP H 1 18 CYS H . . 3.310 2.371 1.942 3.090 . 0 0 "[ . 1 . 2]" 2
114 1 16 SER HA 1 18 CYS H . . 5.360 4.562 4.287 4.865 . 0 0 "[ . 1 . 2]" 2
115 1 18 CYS H 1 18 CYS HB3 . . 3.760 3.038 2.870 3.166 . 0 0 "[ . 1 . 2]" 2
116 1 18 CYS H 1 18 CYS HB2 . . 3.760 3.735 3.697 3.765 0.005 14 0 "[ . 1 . 2]" 2
117 1 17 ASP HB3 1 18 CYS H . . 4.240 2.829 2.233 3.698 . 0 0 "[ . 1 . 2]" 2
118 1 13 TYR QE 1 25 LYS H . . 4.650 3.298 2.269 4.182 . 0 0 "[ . 1 . 2]" 2
119 1 24 ARG QG 1 25 LYS H . . 4.790 4.053 3.153 4.419 . 0 0 "[ . 1 . 2]" 2
120 1 33 GLN H 1 34 SER H . . 3.700 2.942 2.532 3.233 . 0 0 "[ . 1 . 2]" 2
121 1 33 GLN HB2 1 34 SER H . . 4.850 3.127 2.442 4.268 . 0 0 "[ . 1 . 2]" 2
122 1 33 GLN HB3 1 34 SER H . . 4.850 3.799 3.130 4.433 . 0 0 "[ . 1 . 2]" 2
123 1 22 PHE QD 1 28 LEU MD1 . . 3.630 2.771 2.318 3.187 . 0 0 "[ . 1 . 2]" 2
124 1 28 LEU MD1 1 31 HIS HD2 . . 3.520 2.401 1.953 3.161 . 0 0 "[ . 1 . 2]" 2
125 1 15 CYS HA 1 28 LEU MD1 . . 3.660 2.473 1.905 3.345 . 0 0 "[ . 1 . 2]" 2
126 1 23 THR HA 1 23 THR MG . . 3.520 2.467 2.107 3.196 . 0 0 "[ . 1 . 2]" 2
127 1 12 PRO QD 1 23 THR MG . . 4.560 3.907 3.084 4.560 0.000 2 0 "[ . 1 . 2]" 2
128 1 15 CYS HB2 1 28 LEU MD1 . . 3.490 2.334 1.899 2.854 . 0 0 "[ . 1 . 2]" 2
129 1 28 LEU MD1 1 32 GLN QG . . 3.540 2.229 1.797 2.802 . 0 0 "[ . 1 . 2]" 2
130 1 14 LYS HA 1 21 ALA MB . . 4.310 3.453 2.561 3.773 . 0 0 "[ . 1 . 2]" 2
131 1 20 LYS HA 1 21 ALA MB . . 4.320 3.937 3.823 4.020 . 0 0 "[ . 1 . 2]" 2
132 1 11 LYS HB2 1 21 ALA MB . . 3.540 2.232 1.957 2.754 . 0 0 "[ . 1 . 2]" 2
133 1 11 LYS HB3 1 21 ALA MB . . 3.540 3.028 2.050 3.540 0.000 11 0 "[ . 1 . 2]" 2
134 1 27 GLY HA2 1 30 ILE H . . 4.820 4.348 4.089 4.562 . 0 0 "[ . 1 . 2]" 2
135 1 22 PHE QD 1 27 GLY HA3 . . 4.530 2.956 2.438 3.834 . 0 0 "[ . 1 . 2]" 2
136 1 22 PHE QD 1 27 GLY HA2 . . 4.840 3.872 3.510 4.700 . 0 0 "[ . 1 . 2]" 2
137 1 33 GLN HA 1 36 THR MG . . 4.470 3.505 2.248 4.453 . 0 0 "[ . 1 . 2]" 2
138 1 22 PHE HB3 1 27 GLY HA3 . . 4.620 2.887 2.467 3.255 . 0 0 "[ . 1 . 2]" 2
139 1 27 GLY HA2 1 30 ILE HB . . 3.910 3.764 3.562 3.911 0.001 7 0 "[ . 1 . 2]" 2
140 1 27 GLY HA2 1 30 ILE MD . . 4.380 3.216 2.878 3.529 . 0 0 "[ . 1 . 2]" 2
141 1 29 HIS HA 1 29 HIS HD2 . . 4.000 2.488 2.103 3.100 . 0 0 "[ . 1 . 2]" 2
142 1 28 LEU HG 1 29 HIS HD2 . . 4.560 3.793 2.948 4.560 0.000 12 0 "[ . 1 . 2]" 2
143 1 12 PRO QD 1 13 TYR QE . . 4.710 4.301 3.665 4.666 . 0 0 "[ . 1 . 2]" 2
144 1 13 TYR QE 1 25 LYS HA . . 4.070 3.452 2.894 4.045 . 0 0 "[ . 1 . 2]" 2
145 1 13 TYR QE 1 25 LYS QE . . 4.430 3.416 2.084 4.429 . 0 0 "[ . 1 . 2]" 2
146 1 12 PRO HB3 1 13 TYR QE . . 5.500 4.900 4.438 5.287 . 0 0 "[ . 1 . 2]" 2
147 1 12 PRO HG3 1 13 TYR QE . . 4.490 3.636 3.289 4.120 . 0 0 "[ . 1 . 2]" 2
148 1 12 PRO HG2 1 13 TYR QE . . 4.490 2.886 2.583 3.297 . 0 0 "[ . 1 . 2]" 2
149 1 13 TYR QE 1 25 LYS QG . . 4.440 3.294 1.968 4.385 . 0 0 "[ . 1 . 2]" 2
150 1 22 PHE HB3 1 28 LEU HB2 . . 4.330 3.960 3.466 4.326 . 0 0 "[ . 1 . 2]" 2
151 1 12 PRO HB2 1 13 TYR QE . . 4.050 3.735 3.214 4.050 0.000 19 0 "[ . 1 . 2]" 2
152 1 13 TYR QE 1 25 LYS QD . . 4.240 2.567 1.941 4.061 . 0 0 "[ . 1 . 2]" 2
153 1 22 PHE HB3 1 28 LEU H . . 4.370 3.768 3.363 4.094 . 0 0 "[ . 1 . 2]" 2
154 1 13 TYR QD 1 22 PHE HB2 . . 4.530 3.471 2.340 4.027 . 0 0 "[ . 1 . 2]" 2
155 1 22 PHE HB2 1 28 LEU HA . . 4.660 4.191 3.960 4.539 . 0 0 "[ . 1 . 2]" 2
156 1 13 TYR HB3 1 22 PHE HB2 . . 4.240 3.663 2.829 4.217 . 0 0 "[ . 1 . 2]" 2
157 1 22 PHE HB2 1 28 LEU HB2 . . 4.020 2.795 2.391 3.163 . 0 0 "[ . 1 . 2]" 2
158 1 22 PHE HB2 1 28 LEU MD1 . . 4.920 4.294 4.015 4.628 . 0 0 "[ . 1 . 2]" 2
159 1 22 PHE HB2 1 28 LEU MD2 . . 5.300 4.190 3.574 4.517 . 0 0 "[ . 1 . 2]" 2
160 1 30 ILE H 1 30 ILE MG . . 4.150 3.762 3.744 3.769 . 0 0 "[ . 1 . 2]" 2
161 1 30 ILE HA 1 30 ILE MG . . 3.370 2.415 2.307 2.487 . 0 0 "[ . 1 . 2]" 2
162 1 17 ASP H 1 17 ASP HB2 . . 3.990 2.675 2.202 3.090 . 0 0 "[ . 1 . 2]" 2
163 1 17 ASP HB2 1 18 CYS H . . 4.240 3.119 2.299 3.935 . 0 0 "[ . 1 . 2]" 2
164 1 22 PHE QD 1 28 LEU HB3 . . 4.840 4.113 3.719 4.742 . 0 0 "[ . 1 . 2]" 2
165 1 13 TYR HB3 1 28 LEU HB2 . . 3.890 3.207 2.543 3.777 . 0 0 "[ . 1 . 2]" 2
166 1 13 TYR HB3 1 28 LEU HB3 . . 4.050 3.525 2.888 4.029 . 0 0 "[ . 1 . 2]" 2
167 1 22 PHE HB2 1 28 LEU HB3 . . 4.600 3.843 3.365 4.357 . 0 0 "[ . 1 . 2]" 2
168 1 28 LEU HB2 1 28 LEU MD1 . . 3.640 2.308 2.136 2.401 . 0 0 "[ . 1 . 2]" 2
169 1 28 LEU HB3 1 28 LEU MD2 . . 3.430 2.247 2.128 2.358 . 0 0 "[ . 1 . 2]" 2
170 1 11 LYS HA 1 23 THR HA . . 4.620 3.893 2.000 4.620 . 0 0 "[ . 1 . 2]" 2
171 1 12 PRO QD 1 23 THR HA . . 3.590 2.713 1.983 3.100 . 0 0 "[ . 1 . 2]" 2
172 1 18 CYS HB2 1 35 HIS HE1 . . 4.340 3.881 3.315 4.320 . 0 0 "[ . 1 . 2]" 2
173 1 30 ILE HA 1 33 GLN HG2 . . 4.310 3.526 2.325 4.309 . 0 0 "[ . 1 . 2]" 2
174 1 30 ILE HA 1 33 GLN HG3 . . 4.310 3.159 2.021 4.242 . 0 0 "[ . 1 . 2]" 2
175 1 30 ILE HA 1 33 GLN HB2 . . 5.500 3.483 2.800 5.248 . 0 0 "[ . 1 . 2]" 2
176 1 30 ILE HA 1 33 GLN HB3 . . 5.500 4.727 3.609 5.431 . 0 0 "[ . 1 . 2]" 2
177 1 30 ILE HA 1 30 ILE HG13 . . 3.890 2.674 2.210 2.928 . 0 0 "[ . 1 . 2]" 2
178 1 29 HIS QB 1 30 ILE HA . . 4.790 3.802 3.744 3.862 . 0 0 "[ . 1 . 2]" 2
179 1 12 PRO HA 1 13 TYR H . . 3.550 3.471 3.291 3.559 0.009 20 0 "[ . 1 . 2]" 2
180 1 13 TYR HB2 1 22 PHE HB3 . . 4.760 4.162 3.548 4.519 . 0 0 "[ . 1 . 2]" 2
181 1 13 TYR HB2 1 28 LEU HB3 . . 4.790 4.200 3.680 4.673 . 0 0 "[ . 1 . 2]" 2
182 1 13 TYR HB2 1 28 LEU MD2 . . 3.790 3.412 2.848 3.786 . 0 0 "[ . 1 . 2]" 2
183 1 13 TYR HB2 1 28 LEU HB2 . . 4.230 3.538 3.220 3.870 . 0 0 "[ . 1 . 2]" 2
184 1 26 SER HA 1 30 ILE HB . . 5.500 5.358 5.089 5.500 0.000 13 0 "[ . 1 . 2]" 2
185 1 27 GLY HA3 1 30 ILE HB . . 5.500 5.318 5.126 5.485 . 0 0 "[ . 1 . 2]" 2
186 1 36 THR HA 1 36 THR MG . . 3.580 2.446 2.201 3.203 . 0 0 "[ . 1 . 2]" 2
187 1 26 SER HA 1 30 ILE MD . . 4.900 3.611 2.455 4.397 . 0 0 "[ . 1 . 2]" 2
188 1 27 GLY HA3 1 30 ILE MD . . 5.490 4.612 4.268 4.924 . 0 0 "[ . 1 . 2]" 2
189 1 30 ILE HA 1 30 ILE MD . . 4.020 3.700 3.225 3.889 . 0 0 "[ . 1 . 2]" 2
190 1 26 SER HA 1 29 HIS HA . . 4.990 4.933 4.823 4.990 . 0 0 "[ . 1 . 2]" 2
191 1 26 SER HA 1 29 HIS QB . . 3.360 2.139 1.995 2.418 . 0 0 "[ . 1 . 2]" 2
192 1 13 TYR QD 1 25 LYS HA . . 4.060 3.493 2.545 4.053 . 0 0 "[ . 1 . 2]" 2
193 1 31 HIS HD2 1 32 GLN HA . . 3.990 3.635 3.023 3.990 . 0 0 "[ . 1 . 2]" 2
194 1 32 GLN HA 1 35 HIS HD2 . . 3.500 2.500 2.100 3.101 . 0 0 "[ . 1 . 2]" 2
195 1 32 GLN HA 1 32 GLN QG . . 3.480 2.430 2.127 2.860 . 0 0 "[ . 1 . 2]" 2
196 1 25 LYS HA 1 28 LEU HB3 . . 3.690 3.475 3.059 3.690 0.000 9 0 "[ . 1 . 2]" 2
197 1 25 LYS HA 1 25 LYS QD . . 3.700 2.698 2.138 3.690 . 0 0 "[ . 1 . 2]" 2
198 1 30 ILE MG 1 31 HIS HA . . 4.440 3.411 3.102 3.693 . 0 0 "[ . 1 . 2]" 2
199 1 29 HIS HA 1 32 GLN HB3 . . 4.680 4.505 4.098 4.673 . 0 0 "[ . 1 . 2]" 2
200 1 28 LEU HG 1 29 HIS HA . . 4.700 3.270 3.012 3.568 . 0 0 "[ . 1 . 2]" 2
201 1 20 LYS HB2 1 21 ALA H . . 4.670 4.299 3.623 4.518 . 0 0 "[ . 1 . 2]" 2
202 1 33 GLN H 1 33 GLN HG3 . . 4.260 3.291 1.935 4.016 . 0 0 "[ . 1 . 2]" 2
203 1 15 CYS HB2 1 20 LYS HB3 . . 5.100 3.935 2.870 4.994 . 0 0 "[ . 1 . 2]" 2
204 1 15 CYS HB2 1 20 LYS HB2 . . 5.100 4.048 2.863 4.913 . 0 0 "[ . 1 . 2]" 2
205 1 20 LYS HA 1 20 LYS HG2 . . 3.930 2.887 2.300 3.645 . 0 0 "[ . 1 . 2]" 2
206 1 20 LYS HA 1 20 LYS HG3 . . 3.930 2.491 2.239 2.956 . 0 0 "[ . 1 . 2]" 2
207 1 13 TYR HA 1 13 TYR QD . . 3.860 2.710 2.410 2.968 . 0 0 "[ . 1 . 2]" 2
208 1 13 TYR QD 1 23 THR HA . . 4.580 3.520 2.939 4.390 . 0 0 "[ . 1 . 2]" 2
209 1 12 PRO QD 1 13 TYR QD . . 3.840 3.528 3.097 3.842 0.002 9 0 "[ . 1 . 2]" 2
210 1 12 PRO HB2 1 13 TYR QD . . 4.220 3.793 3.511 4.111 . 0 0 "[ . 1 . 2]" 2
211 1 13 TYR QD 1 25 LYS QD . . 4.490 3.580 2.496 4.340 . 0 0 "[ . 1 . 2]" 2
212 1 33 GLN HA 1 36 THR H . . 5.500 4.662 3.459 5.492 . 0 0 "[ . 1 . 2]" 2
213 1 28 LEU HA 1 31 HIS H . . 4.580 3.444 3.185 3.795 . 0 0 "[ . 1 . 2]" 2
214 1 22 PHE QD 1 28 LEU HA . . 4.160 3.377 2.919 3.797 . 0 0 "[ . 1 . 2]" 2
215 1 22 PHE QE 1 28 LEU HA . . 4.560 3.212 2.753 3.712 . 0 0 "[ . 1 . 2]" 2
216 1 28 LEU HA 1 31 HIS HA . . 5.450 5.236 5.075 5.431 . 0 0 "[ . 1 . 2]" 2
217 1 27 GLY HA3 1 28 LEU HA . . 4.820 4.353 4.324 4.390 . 0 0 "[ . 1 . 2]" 2
218 1 28 LEU HA 1 28 LEU HG . . 4.080 3.269 3.094 3.382 . 0 0 "[ . 1 . 2]" 2
219 1 28 LEU HA 1 28 LEU MD1 . . 3.300 2.268 2.079 2.510 . 0 0 "[ . 1 . 2]" 2
220 1 18 CYS HB3 1 35 HIS HE1 . . 4.340 2.509 2.018 3.016 . 0 0 "[ . 1 . 2]" 2
221 1 22 PHE QD 1 28 LEU H . . 4.330 4.058 3.888 4.317 . 0 0 "[ . 1 . 2]" 2
222 1 22 PHE QD 1 28 LEU HB2 . . 3.950 2.503 2.004 3.221 . 0 0 "[ . 1 . 2]" 2
223 1 25 LYS HB2 1 25 LYS QE . . 4.630 3.627 1.994 4.512 . 0 0 "[ . 1 . 2]" 2
224 1 25 LYS HB3 1 25 LYS QE . . 4.630 3.683 2.235 4.342 . 0 0 "[ . 1 . 2]" 2
225 1 25 LYS HB3 1 25 LYS QD . . 3.600 2.732 2.092 3.461 . 0 0 "[ . 1 . 2]" 2
226 1 15 CYS HB2 1 22 PHE QE . . 4.050 2.420 2.012 3.283 . 0 0 "[ . 1 . 2]" 2
227 1 22 PHE QE 1 28 LEU MD1 . . 4.320 2.294 1.992 2.978 . 0 0 "[ . 1 . 2]" 2
228 1 15 CYS HB3 1 22 PHE QE . . 4.770 3.145 2.361 3.855 . 0 0 "[ . 1 . 2]" 2
229 1 39 ARG HA 1 39 ARG QD . . 4.640 3.373 1.991 4.179 . 0 0 "[ . 1 . 2]" 2
230 1 20 LYS HB3 1 22 PHE QE . . 4.330 2.756 2.010 3.376 . 0 0 "[ . 1 . 2]" 2
231 1 20 LYS HB2 1 22 PHE QE . . 4.330 3.604 2.647 4.283 . 0 0 "[ . 1 . 2]" 2
232 1 15 CYS HB3 1 31 HIS HD2 . . 4.040 3.573 3.055 4.040 . 0 0 "[ . 1 . 2]" 2
233 1 15 CYS HB3 1 20 LYS HB3 . . 4.680 3.482 2.532 4.408 . 0 0 "[ . 1 . 2]" 2
234 1 15 CYS HB3 1 20 LYS HB2 . . 4.680 3.193 2.203 4.123 . 0 0 "[ . 1 . 2]" 2
235 1 15 CYS HB2 1 18 CYS H . . 4.980 4.718 4.473 4.903 . 0 0 "[ . 1 . 2]" 2
236 1 15 CYS HB3 1 18 CYS H . . 4.220 3.629 3.047 4.061 . 0 0 "[ . 1 . 2]" 2
237 1 15 CYS HB3 1 28 LEU MD1 . . 4.080 3.603 3.282 4.074 . 0 0 "[ . 1 . 2]" 2
238 1 20 LYS HD3 1 31 HIS HE1 . . 4.700 3.663 2.649 4.647 . 0 0 "[ . 1 . 2]" 2
239 1 20 LYS HD2 1 31 HIS HE1 . . 4.700 2.991 2.303 4.393 . 0 0 "[ . 1 . 2]" 2
240 1 20 LYS HD3 1 22 PHE HZ . . 4.800 2.984 2.007 4.294 . 0 0 "[ . 1 . 2]" 2
241 1 30 ILE H 1 30 ILE HG12 . . 3.930 3.609 3.379 3.923 . 0 0 "[ . 1 . 2]" 2
242 1 30 ILE HA 1 30 ILE HG12 . . 3.890 2.924 2.558 3.570 . 0 0 "[ . 1 . 2]" 2
243 1 31 HIS HB3 1 32 GLN H . . 4.450 2.658 2.297 3.096 . 0 0 "[ . 1 . 2]" 2
244 1 22 PHE HZ 1 31 HIS HB2 . . 4.460 2.876 2.361 3.649 . 0 0 "[ . 1 . 2]" 2
245 1 22 PHE HZ 1 31 HIS HB3 . . 4.460 3.002 2.450 3.618 . 0 0 "[ . 1 . 2]" 2
246 1 20 LYS HB3 1 22 PHE HZ . . 4.440 2.654 2.004 3.347 . 0 0 "[ . 1 . 2]" 2
247 1 20 LYS HD2 1 22 PHE HZ . . 4.800 3.653 2.081 4.799 . 0 0 "[ . 1 . 2]" 2
248 1 20 LYS HB2 1 22 PHE HZ . . 4.440 3.470 2.434 4.249 . 0 0 "[ . 1 . 2]" 2
249 1 28 LEU MD1 1 31 HIS HB2 . . 4.740 4.414 4.073 4.737 . 0 0 "[ . 1 . 2]" 2
250 1 29 HIS HA 1 32 GLN HB2 . . 4.680 2.977 2.550 3.242 . 0 0 "[ . 1 . 2]" 2
251 1 32 GLN HB2 1 33 GLN H . . 4.340 2.805 2.474 3.379 . 0 0 "[ . 1 . 2]" 2
252 1 13 TYR HB3 1 28 LEU HG . . 5.100 4.810 4.307 5.095 . 0 0 "[ . 1 . 2]" 2
253 1 15 CYS HB2 1 31 HIS HD2 . . 3.460 2.319 2.021 2.638 . 0 0 "[ . 1 . 2]" 2
254 1 28 LEU HG 1 32 GLN QG . . 4.160 2.583 2.097 2.983 . 0 0 "[ . 1 . 2]" 2
255 1 32 GLN QG 1 35 HIS HD2 . . 4.560 3.887 2.907 4.518 . 0 0 "[ . 1 . 2]" 2
256 1 17 ASP HB3 1 35 HIS HD2 . . 5.000 3.531 2.421 4.970 . 0 0 "[ . 1 . 2]" 2
257 1 24 ARG H 1 24 ARG QG . . 4.500 2.694 1.886 3.585 . 0 0 "[ . 1 . 2]" 2
258 1 24 ARG QG 1 27 GLY H . . 4.700 4.225 1.939 4.700 . 0 0 "[ . 1 . 2]" 2
259 1 23 THR HB 1 24 ARG QG . . 4.380 3.320 2.709 4.380 . 0 0 "[ . 1 . 2]" 2
260 1 31 HIS HD2 1 32 GLN QG . . 3.950 3.251 2.768 3.709 . 0 0 "[ . 1 . 2]" 2
261 1 23 THR MG 1 24 ARG QG . . 4.040 3.143 1.921 4.041 0.001 12 0 "[ . 1 . 2]" 2
262 1 13 TYR QD 1 28 LEU MD2 . . 3.810 3.177 2.522 3.652 . 0 0 "[ . 1 . 2]" 2
263 1 28 LEU MD2 1 29 HIS HD2 . . 4.750 3.848 2.807 4.750 . 0 0 "[ . 1 . 2]" 2
264 1 28 LEU HA 1 28 LEU MD2 . . 4.560 3.964 3.923 4.007 . 0 0 "[ . 1 . 2]" 2
265 1 13 TYR HB3 1 28 LEU MD2 . . 3.390 2.093 1.839 2.374 . 0 0 "[ . 1 . 2]" 2
266 1 20 LYS H 1 20 LYS HG2 . . 4.800 4.592 4.309 4.796 . 0 0 "[ . 1 . 2]" 2
267 1 20 LYS HG2 1 21 ALA H . . 4.760 3.637 2.813 4.644 . 0 0 "[ . 1 . 2]" 2
268 1 20 LYS HG3 1 21 ALA H . . 4.760 3.838 2.242 4.641 . 0 0 "[ . 1 . 2]" 2
269 1 13 TYR HA 1 28 LEU MD2 . . 4.900 3.614 2.995 4.101 . 0 0 "[ . 1 . 2]" 2
270 1 14 LYS QB 1 21 ALA HA . . 4.820 3.184 2.157 3.823 . 0 0 "[ . 1 . 2]" 2
271 1 21 ALA HA 1 22 PHE QD . . 4.250 3.113 2.676 3.842 . 0 0 "[ . 1 . 2]" 2
272 1 14 LYS HA 1 21 ALA HA . . 4.030 2.116 2.001 2.331 . 0 0 "[ . 1 . 2]" 2
273 1 11 LYS HA 1 12 PRO QD . . 3.100 2.022 1.957 2.160 . 0 0 "[ . 1 . 2]" 2
274 1 42 GLY QA 1 43 PRO QD . . 3.430 2.038 1.909 2.241 . 0 0 "[ . 1 . 2]" 2
275 1 25 LYS HB2 1 25 LYS QD . . 3.600 2.775 2.074 3.418 . 0 0 "[ . 1 . 2]" 2
276 1 13 TYR HB2 1 22 PHE HB2 . . 3.810 2.547 2.145 2.867 . 0 0 "[ . 1 . 2]" 2
277 1 13 TYR QE 1 24 ARG HA . . 4.500 2.768 2.081 3.739 . 0 0 "[ . 1 . 2]" 2
278 1 13 TYR H 1 13 TYR QE . . 5.080 4.553 4.133 5.009 . 0 0 "[ . 1 . 2]" 2
279 1 17 ASP HB2 1 35 HIS HD2 . . 5.000 3.403 2.595 4.475 . 0 0 "[ . 1 . 2]" 2
280 1 28 LEU MD1 1 31 HIS HB3 . . 4.740 3.029 2.688 3.430 . 0 0 "[ . 1 . 2]" 2
281 1 10 GLU H 1 10 GLU QB . . 3.650 2.494 2.221 3.000 . 0 0 "[ . 1 . 2]" 2
282 1 11 LYS HA 1 11 LYS QG . . 3.700 2.494 2.166 3.439 . 0 0 "[ . 1 . 2]" 2
283 1 11 LYS QB 1 12 PRO QD . . 3.790 2.590 1.984 3.713 . 0 0 "[ . 1 . 2]" 2
284 1 11 LYS QB 1 21 ALA MB . . 3.070 2.134 1.919 2.663 . 0 0 "[ . 1 . 2]" 2
285 1 11 LYS QB 1 22 PHE H . . 3.900 2.881 2.623 3.175 . 0 0 "[ . 1 . 2]" 2
286 1 11 LYS QE 1 11 LYS QG . . 3.460 2.179 2.040 2.333 . 0 0 "[ . 1 . 2]" 2
287 1 11 LYS QG 1 23 THR HA . . 4.570 3.356 1.969 4.571 0.001 18 0 "[ . 1 . 2]" 2
288 1 12 PRO QG 1 13 TYR H . . 4.180 2.573 2.076 3.292 . 0 0 "[ . 1 . 2]" 2
289 1 12 PRO QG 1 13 TYR QD . . 3.770 2.524 2.013 3.387 . 0 0 "[ . 1 . 2]" 2
290 1 12 PRO QG 1 13 TYR QE . . 3.790 2.778 2.501 3.171 . 0 0 "[ . 1 . 2]" 2
291 1 13 TYR QE 1 24 ARG QB . . 5.340 4.543 3.924 5.176 . 0 0 "[ . 1 . 2]" 2
292 1 13 TYR QE 1 25 LYS QB . . 4.530 3.670 2.345 4.498 . 0 0 "[ . 1 . 2]" 2
293 1 14 LYS QB 1 14 LYS QE . . 4.210 3.073 2.101 3.759 . 0 0 "[ . 1 . 2]" 2
294 1 14 LYS QE 1 14 LYS QG . . 3.320 2.256 2.095 2.522 . 0 0 "[ . 1 . 2]" 2
295 1 14 LYS QG 1 15 CYS H . . 4.790 2.700 1.942 3.484 . 0 0 "[ . 1 . 2]" 2
296 1 14 LYS QG 1 19 GLY QA . . 4.740 3.485 2.852 4.298 . 0 0 "[ . 1 . 2]" 2
297 1 14 LYS QD 1 15 CYS H . . 4.430 3.666 2.732 4.425 . 0 0 "[ . 1 . 2]" 2
298 1 14 LYS QD 1 19 GLY QA . . 4.210 3.528 2.148 4.193 . 0 0 "[ . 1 . 2]" 2
299 1 14 LYS QE 1 19 GLY QA . . 4.530 3.251 2.024 4.529 . 0 0 "[ . 1 . 2]" 2
300 1 14 LYS QE 1 21 ALA MB . . 4.340 3.382 1.891 4.340 . 0 0 "[ . 1 . 2]" 2
301 1 15 CYS HB3 1 20 LYS QB . . 4.110 2.726 2.184 3.301 . 0 0 "[ . 1 . 2]" 2
302 1 17 ASP H 1 17 ASP QB . . 3.240 2.488 2.144 2.801 . 0 0 "[ . 1 . 2]" 2
303 1 17 ASP QB 1 18 CYS H . . 3.450 2.368 2.215 2.626 . 0 0 "[ . 1 . 2]" 2
304 1 17 ASP QB 1 35 HIS HD2 . . 4.290 3.003 2.319 3.858 . 0 0 "[ . 1 . 2]" 2
305 1 18 CYS H 1 19 GLY QA . . 4.300 3.943 3.868 4.071 . 0 0 "[ . 1 . 2]" 2
306 1 18 CYS QB 1 19 GLY H . . 3.960 3.303 3.193 3.400 . 0 0 "[ . 1 . 2]" 2
307 1 18 CYS QB 1 19 GLY QA . . 5.180 4.205 4.107 4.334 . 0 0 "[ . 1 . 2]" 2
308 1 18 CYS QB 1 35 HIS HE1 . . 3.630 2.476 2.010 2.961 . 0 0 "[ . 1 . 2]" 2
309 1 20 LYS H 1 20 LYS QB . . 2.920 2.490 2.338 2.643 . 0 0 "[ . 1 . 2]" 2
310 1 20 LYS H 1 20 LYS QG . . 4.210 3.788 3.381 4.174 . 0 0 "[ . 1 . 2]" 2
311 1 20 LYS HA 1 20 LYS QD . . 4.660 3.899 2.423 4.135 . 0 0 "[ . 1 . 2]" 2
312 1 20 LYS QB 1 21 ALA H . . 3.960 3.404 2.145 3.891 . 0 0 "[ . 1 . 2]" 2
313 1 20 LYS QB 1 22 PHE HZ . . 3.790 2.532 1.986 3.084 . 0 0 "[ . 1 . 2]" 2
314 1 20 LYS QE 1 20 LYS QG . . 3.330 2.185 2.042 2.377 . 0 0 "[ . 1 . 2]" 2
315 1 20 LYS QD 1 22 PHE HZ . . 4.230 2.732 1.994 4.008 . 0 0 "[ . 1 . 2]" 2
316 1 20 LYS QD 1 31 HIS HE1 . . 4.110 2.749 2.181 3.362 . 0 0 "[ . 1 . 2]" 2
317 1 20 LYS QE 1 31 HIS HE1 . . 4.760 3.968 2.397 4.737 . 0 0 "[ . 1 . 2]" 2
318 1 22 PHE QE 1 31 HIS QB . . 4.390 2.671 2.288 3.319 . 0 0 "[ . 1 . 2]" 2
319 1 22 PHE HZ 1 31 HIS QB . . 3.740 2.605 2.140 3.199 . 0 0 "[ . 1 . 2]" 2
320 1 24 ARG H 1 24 ARG QB . . 3.440 2.589 2.224 3.034 . 0 0 "[ . 1 . 2]" 2
321 1 24 ARG QB 1 25 LYS QB . . 5.010 4.028 3.781 4.894 . 0 0 "[ . 1 . 2]" 2
322 1 24 ARG QB 1 27 GLY H . . 3.420 2.644 2.252 2.869 . 0 0 "[ . 1 . 2]" 2
323 1 24 ARG QB 1 27 GLY HA3 . . 4.130 3.698 2.957 4.127 . 0 0 "[ . 1 . 2]" 2
324 1 25 LYS H 1 25 LYS QB . . 3.630 2.256 2.124 2.469 . 0 0 "[ . 1 . 2]" 2
325 1 25 LYS QB 1 25 LYS QE . . 4.030 3.158 1.978 3.770 . 0 0 "[ . 1 . 2]" 2
326 1 28 LEU HA 1 31 HIS QB . . 3.600 2.352 2.203 2.573 . 0 0 "[ . 1 . 2]" 2
327 1 28 LEU HG 1 32 GLN QE . . 5.340 4.360 3.171 5.070 . 0 0 "[ . 1 . 2]" 2
328 1 28 LEU MD1 1 32 GLN QE . . 3.920 3.231 2.366 3.908 . 0 0 "[ . 1 . 2]" 2
329 1 29 HIS HA 1 32 GLN QB . . 3.850 2.937 2.526 3.184 . 0 0 "[ . 1 . 2]" 2
330 1 30 ILE H 1 30 ILE QG . . 3.410 2.318 1.944 3.016 . 0 0 "[ . 1 . 2]" 2
331 1 30 ILE HA 1 30 ILE QG . . 3.320 2.389 2.186 2.474 . 0 0 "[ . 1 . 2]" 2
332 1 30 ILE HA 1 33 GLN QB . . 4.740 3.331 2.773 3.913 . 0 0 "[ . 1 . 2]" 2
333 1 31 HIS H 1 31 HIS QB . . 2.830 2.208 2.151 2.253 . 0 0 "[ . 1 . 2]" 2
334 1 31 HIS QB 1 32 GLN H . . 3.640 2.620 2.278 3.026 . 0 0 "[ . 1 . 2]" 2
335 1 32 GLN H 1 32 GLN QB . . 3.370 2.311 2.173 2.545 . 0 0 "[ . 1 . 2]" 2
336 1 32 GLN HA 1 35 HIS QB . . 4.610 3.640 2.649 4.575 . 0 0 "[ . 1 . 2]" 2
337 1 32 GLN QB 1 33 GLN H . . 3.700 2.687 2.403 3.250 . 0 0 "[ . 1 . 2]" 2
338 1 32 GLN QE 1 35 HIS HD2 . . 4.380 3.957 2.814 4.379 . 0 0 "[ . 1 . 2]" 2
339 1 33 GLN H 1 33 GLN QB . . 3.670 2.431 2.289 2.587 . 0 0 "[ . 1 . 2]" 2
340 1 33 GLN H 1 33 GLN QG . . 3.600 2.317 1.922 2.630 . 0 0 "[ . 1 . 2]" 2
341 1 33 GLN HA 1 33 GLN QG . . 3.520 2.719 2.300 3.442 . 0 0 "[ . 1 . 2]" 2
342 1 33 GLN QB 1 34 SER H . . 4.020 2.957 2.365 3.863 . 0 0 "[ . 1 . 2]" 2
343 1 34 SER H 1 34 SER QB . . 3.340 2.442 2.142 3.099 . 0 0 "[ . 1 . 2]" 2
344 1 34 SER QB 1 36 THR H . . 4.830 4.697 4.445 4.822 . 0 0 "[ . 1 . 2]" 2
345 1 35 HIS H 1 35 HIS QB . . 3.440 2.473 2.196 2.644 . 0 0 "[ . 1 . 2]" 2
346 1 38 GLU H 1 38 GLU QB . . 3.670 2.502 2.164 3.159 . 0 0 "[ . 1 . 2]" 2
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