NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
508540 |
2ep3   |
11170 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ep3
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 19
_Distance_constraint_stats_list.Viol_total 0.317
_Distance_constraint_stats_list.Viol_max 0.005
_Distance_constraint_stats_list.Viol_rms 0.0004
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0008
_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 0.006 0.005 17 0 "[ . 1 . 2]"
1 18 CYS 0.005 0.002 18 0 "[ . 1 . 2]"
1 31 HIS 0.003 0.001 13 0 "[ . 1 . 2]"
1 35 HIS 0.005 0.002 18 0 "[ . 1 . 2]"
2 1 ZN 0.012 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 2.363 2.236 2.395 0.005 17 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.327 3.250 3.510 . 1 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.270 2.190 2.351 0.000 15 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.490 3.373 3.511 0.001 20 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.068 1.903 2.101 0.001 13 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 2.046 1.900 2.102 0.002 9 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.768 3.603 3.960 0.000 16 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.492 3.320 3.720 0.000 11 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.643 3.457 3.720 . 0 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.418 3.320 3.567 . 3 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.580 3.365 3.722 0.002 18 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.458 3.009 3.601 0.001 14 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 524
_Distance_constraint_stats_list.Viol_count 72
_Distance_constraint_stats_list.Viol_total 6.686
_Distance_constraint_stats_list.Viol_max 0.020
_Distance_constraint_stats_list.Viol_rms 0.0006
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0046
_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 0.002 0.002 7 0 "[ . 1 . 2]"
1 10 GLU 0.003 0.002 7 0 "[ . 1 . 2]"
1 11 LYS 0.014 0.012 19 0 "[ . 1 . 2]"
1 12 PRO 0.021 0.012 19 0 "[ . 1 . 2]"
1 13 TYR 0.020 0.004 15 0 "[ . 1 . 2]"
1 14 ARG 0.011 0.006 18 0 "[ . 1 . 2]"
1 15 CYS 0.005 0.004 7 0 "[ . 1 . 2]"
1 16 ALA 0.010 0.004 7 0 "[ . 1 . 2]"
1 17 GLU 0.010 0.004 7 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 2 0 "[ . 1 . 2]"
1 19 GLY 0.007 0.006 18 0 "[ . 1 . 2]"
1 20 LYS 0.109 0.020 10 0 "[ . 1 . 2]"
1 21 ALA 0.001 0.001 3 0 "[ . 1 . 2]"
1 22 PHE 0.011 0.005 18 0 "[ . 1 . 2]"
1 23 THR 0.006 0.002 18 0 "[ . 1 . 2]"
1 24 ASP 0.000 0.000 3 0 "[ . 1 . 2]"
1 25 ARG 0.003 0.003 18 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LEU 0.007 0.004 15 0 "[ . 1 . 2]"
1 29 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 THR 0.005 0.003 10 0 "[ . 1 . 2]"
1 31 HIS 0.016 0.007 20 0 "[ . 1 . 2]"
1 32 GLN 0.009 0.006 15 0 "[ . 1 . 2]"
1 33 LYS 0.003 0.003 10 0 "[ . 1 . 2]"
1 34 ILE 0.074 0.020 12 0 "[ . 1 . 2]"
1 35 HIS 0.130 0.020 12 0 "[ . 1 . 2]"
1 36 THR 0.068 0.018 12 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLU 0.004 0.004 10 0 "[ . 1 . 2]"
1 39 LYS 0.004 0.004 10 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 9 GLY H 1 10 GLU HA . . 4.720 4.581 4.266 4.722 0.002 7 0 "[ . 1 . 2]" 2
2 1 38 GLU H 1 39 LYS H . . 4.600 4.108 2.609 4.604 0.004 10 0 "[ . 1 . 2]" 2
3 1 10 GLU H 1 11 LYS HA . . 5.140 4.932 4.646 5.141 0.001 8 0 "[ . 1 . 2]" 2
4 1 36 THR HB 1 37 GLY H . . 4.760 4.198 2.103 4.664 . 0 0 "[ . 1 . 2]" 2
5 1 38 GLU H 1 38 GLU HG2 . . 5.310 3.390 1.915 4.807 . 0 0 "[ . 1 . 2]" 2
6 1 38 GLU H 1 38 GLU HG3 . . 5.310 3.397 2.279 4.414 . 0 0 "[ . 1 . 2]" 2
7 1 10 GLU H 1 10 GLU HG2 . . 5.330 4.003 1.940 4.733 . 0 0 "[ . 1 . 2]" 2
8 1 10 GLU H 1 10 GLU HG3 . . 5.330 4.040 2.565 4.851 . 0 0 "[ . 1 . 2]" 2
9 1 26 SER H 1 27 ASN H . . 3.810 2.976 2.832 3.124 . 0 0 "[ . 1 . 2]" 2
10 1 27 ASN H 1 27 ASN HD22 . . 5.000 4.462 3.756 4.910 . 0 0 "[ . 1 . 2]" 2
11 1 26 SER QB 1 27 ASN H . . 3.590 2.704 2.255 3.368 . 0 0 "[ . 1 . 2]" 2
12 1 22 PHE HB3 1 27 ASN H . . 5.000 4.750 4.147 4.945 . 0 0 "[ . 1 . 2]" 2
13 1 27 ASN H 1 28 LEU HA . . 5.370 5.299 5.160 5.354 . 0 0 "[ . 1 . 2]" 2
14 1 25 ARG HA 1 27 ASN H . . 4.690 4.344 4.145 4.663 . 0 0 "[ . 1 . 2]" 2
15 1 27 ASN H 1 27 ASN HB2 . . 3.120 2.361 2.190 2.588 . 0 0 "[ . 1 . 2]" 2
16 1 27 ASN H 1 28 LEU HB3 . . 4.840 4.711 4.549 4.785 . 0 0 "[ . 1 . 2]" 2
17 1 24 ASP H 1 27 ASN H . . 4.720 4.380 3.977 4.686 . 0 0 "[ . 1 . 2]" 2
18 1 27 ASN H 1 27 ASN HD21 . . 5.000 4.032 2.181 4.666 . 0 0 "[ . 1 . 2]" 2
19 1 27 ASN H 1 28 LEU HB2 . . 5.500 5.246 5.054 5.361 . 0 0 "[ . 1 . 2]" 2
20 1 29 PHE H 1 31 HIS H . . 4.760 4.206 4.056 4.360 . 0 0 "[ . 1 . 2]" 2
21 1 29 PHE H 1 29 PHE QD . . 4.250 2.482 1.938 3.325 . 0 0 "[ . 1 . 2]" 2
22 1 26 SER HA 1 29 PHE H . . 4.000 3.818 3.614 3.999 . 0 0 "[ . 1 . 2]" 2
23 1 29 PHE H 1 29 PHE QB . . 2.760 2.276 2.203 2.466 . 0 0 "[ . 1 . 2]" 2
24 1 25 ARG HA 1 29 PHE H . . 4.180 3.982 3.493 4.161 . 0 0 "[ . 1 . 2]" 2
25 1 28 LEU HB3 1 29 PHE H . . 3.220 2.385 2.251 2.594 . 0 0 "[ . 1 . 2]" 2
26 1 28 LEU HG 1 29 PHE H . . 3.980 3.158 2.821 3.405 . 0 0 "[ . 1 . 2]" 2
27 1 28 LEU HB2 1 29 PHE H . . 3.950 3.814 3.724 3.949 . 0 0 "[ . 1 . 2]" 2
28 1 28 LEU MD1 1 29 PHE H . . 4.510 4.214 4.060 4.327 . 0 0 "[ . 1 . 2]" 2
29 1 28 LEU MD2 1 29 PHE H . . 4.760 3.819 3.457 4.079 . 0 0 "[ . 1 . 2]" 2
30 1 16 ALA H 1 17 GLU H . . 3.970 2.758 2.429 3.004 . 0 0 "[ . 1 . 2]" 2
31 1 15 CYS HB2 1 17 GLU H . . 4.820 4.443 4.278 4.798 . 0 0 "[ . 1 . 2]" 2
32 1 17 GLU H 1 17 GLU HG2 . . 4.250 3.178 2.094 4.248 . 0 0 "[ . 1 . 2]" 2
33 1 17 GLU H 1 17 GLU HG3 . . 4.250 3.846 3.381 4.163 . 0 0 "[ . 1 . 2]" 2
34 1 17 GLU H 1 17 GLU HB2 . . 3.020 2.457 2.216 2.654 . 0 0 "[ . 1 . 2]" 2
35 1 22 PHE QD 1 24 ASP H . . 4.670 4.456 4.208 4.668 . 0 0 "[ . 1 . 2]" 2
36 1 13 TYR QD 1 24 ASP H . . 4.370 3.542 2.402 3.874 . 0 0 "[ . 1 . 2]" 2
37 1 15 CYS HA 1 17 GLU H . . 4.210 3.485 3.225 3.786 . 0 0 "[ . 1 . 2]" 2
38 1 15 CYS HB3 1 17 GLU H . . 4.450 3.409 3.077 3.981 . 0 0 "[ . 1 . 2]" 2
39 1 16 ALA MB 1 17 GLU H . . 3.630 3.320 2.846 3.634 0.004 7 0 "[ . 1 . 2]" 2
40 1 23 THR MG 1 24 ASP H . . 4.510 3.102 1.990 4.205 . 0 0 "[ . 1 . 2]" 2
41 1 23 THR H 1 24 ASP H . . 4.360 2.482 2.190 2.698 . 0 0 "[ . 1 . 2]" 2
42 1 23 THR HB 1 24 ASP H . . 4.180 3.791 2.514 4.180 0.000 3 0 "[ . 1 . 2]" 2
43 1 22 PHE HB3 1 24 ASP H . . 3.510 2.954 2.633 3.193 . 0 0 "[ . 1 . 2]" 2
44 1 24 ASP H 1 27 ASN HB2 . . 4.050 3.166 2.792 3.508 . 0 0 "[ . 1 . 2]" 2
45 1 13 TYR H 1 22 PHE H . . 3.760 3.616 3.231 3.757 . 0 0 "[ . 1 . 2]" 2
46 1 13 TYR H 1 13 TYR QD . . 3.430 2.660 2.311 2.880 . 0 0 "[ . 1 . 2]" 2
47 1 13 TYR H 1 21 ALA HA . . 5.460 5.213 4.756 5.459 . 0 0 "[ . 1 . 2]" 2
48 1 11 LYS HA 1 13 TYR H . . 4.410 4.115 3.940 4.338 . 0 0 "[ . 1 . 2]" 2
49 1 12 PRO QD 1 13 TYR H . . 3.510 2.618 2.602 2.682 . 0 0 "[ . 1 . 2]" 2
50 1 13 TYR H 1 22 PHE HB3 . . 5.500 5.445 5.177 5.502 0.002 13 0 "[ . 1 . 2]" 2
51 1 13 TYR H 1 13 TYR HB3 . . 3.800 3.704 3.644 3.800 0.000 19 0 "[ . 1 . 2]" 2
52 1 13 TYR H 1 13 TYR HB2 . . 3.170 2.598 2.536 2.725 . 0 0 "[ . 1 . 2]" 2
53 1 13 TYR H 1 22 PHE HB2 . . 4.660 4.376 4.203 4.493 . 0 0 "[ . 1 . 2]" 2
54 1 12 PRO HB3 1 13 TYR H . . 4.320 4.154 4.020 4.322 0.002 19 0 "[ . 1 . 2]" 2
55 1 12 PRO HG2 1 13 TYR H . . 4.630 2.407 2.132 2.803 . 0 0 "[ . 1 . 2]" 2
56 1 11 LYS HB2 1 13 TYR H . . 4.620 3.935 3.066 4.388 . 0 0 "[ . 1 . 2]" 2
57 1 11 LYS HB3 1 13 TYR H . . 4.620 2.614 2.419 2.897 . 0 0 "[ . 1 . 2]" 2
58 1 12 PRO HB2 1 13 TYR H . . 4.320 3.356 3.127 3.647 . 0 0 "[ . 1 . 2]" 2
59 1 13 TYR H 1 28 LEU MD2 . . 5.500 5.304 4.852 5.475 . 0 0 "[ . 1 . 2]" 2
60 1 35 HIS H 1 35 HIS HD2 . . 4.050 3.303 2.513 3.759 . 0 0 "[ . 1 . 2]" 2
61 1 34 ILE H 1 35 HIS H . . 3.130 2.691 2.451 2.845 . 0 0 "[ . 1 . 2]" 2
62 1 35 HIS H 1 36 THR HA . . 5.500 4.968 4.520 5.350 . 0 0 "[ . 1 . 2]" 2
63 1 35 HIS H 1 36 THR HB . . 5.500 5.213 4.342 5.518 0.018 12 0 "[ . 1 . 2]" 2
64 1 32 GLN HA 1 35 HIS H . . 3.980 3.454 3.220 3.648 . 0 0 "[ . 1 . 2]" 2
65 1 35 HIS H 1 35 HIS HB3 . . 3.830 3.655 3.565 3.779 . 0 0 "[ . 1 . 2]" 2
66 1 35 HIS H 1 35 HIS HB2 . . 3.240 2.463 2.297 2.700 . 0 0 "[ . 1 . 2]" 2
67 1 34 ILE HB 1 35 HIS H . . 4.240 4.136 4.004 4.260 0.020 12 0 "[ . 1 . 2]" 2
68 1 35 HIS H 1 36 THR MG . . 4.720 3.608 2.802 4.594 . 0 0 "[ . 1 . 2]" 2
69 1 33 LYS H 1 34 ILE HG12 . . 4.940 4.437 4.279 4.509 . 0 0 "[ . 1 . 2]" 2
70 1 34 ILE HG12 1 35 HIS H . . 4.270 3.285 2.799 3.627 . 0 0 "[ . 1 . 2]" 2
71 1 34 ILE HG13 1 35 HIS H . . 4.080 2.505 2.206 3.040 . 0 0 "[ . 1 . 2]" 2
72 1 34 ILE MG 1 35 HIS H . . 4.060 3.956 3.849 4.026 . 0 0 "[ . 1 . 2]" 2
73 1 33 LYS H 1 34 ILE H . . 3.300 2.852 2.676 2.948 . 0 0 "[ . 1 . 2]" 2
74 1 31 HIS H 1 33 LYS H . . 4.880 3.955 3.837 4.028 . 0 0 "[ . 1 . 2]" 2
75 1 31 HIS HA 1 33 LYS H . . 4.520 3.581 3.427 3.722 . 0 0 "[ . 1 . 2]" 2
76 1 30 THR HA 1 33 LYS H . . 4.260 4.006 3.845 4.084 . 0 0 "[ . 1 . 2]" 2
77 1 31 HIS HB3 1 33 LYS H . . 4.980 4.789 4.689 4.870 . 0 0 "[ . 1 . 2]" 2
78 1 32 GLN QG 1 33 LYS H . . 4.830 4.365 4.206 4.495 . 0 0 "[ . 1 . 2]" 2
79 1 33 LYS H 1 33 LYS HB2 . . 2.930 2.433 2.343 2.631 . 0 0 "[ . 1 . 2]" 2
80 1 33 LYS H 1 33 LYS HG3 . . 3.640 2.468 2.169 3.261 . 0 0 "[ . 1 . 2]" 2
81 1 33 LYS H 1 33 LYS HG2 . . 3.640 3.259 1.942 3.548 . 0 0 "[ . 1 . 2]" 2
82 1 33 LYS H 1 34 ILE MG . . 4.900 4.151 3.805 4.312 . 0 0 "[ . 1 . 2]" 2
83 1 15 CYS H 1 19 GLY H . . 4.660 3.990 3.831 4.129 . 0 0 "[ . 1 . 2]" 2
84 1 15 CYS H 1 22 PHE QE . . 4.230 3.402 2.895 3.877 . 0 0 "[ . 1 . 2]" 2
85 1 14 ARG HA 1 15 CYS H . . 2.770 2.238 2.171 2.329 . 0 0 "[ . 1 . 2]" 2
86 1 15 CYS H 1 15 CYS HB3 . . 3.080 2.683 2.624 2.781 . 0 0 "[ . 1 . 2]" 2
87 1 14 ARG HD2 1 15 CYS H . . 5.500 4.066 2.807 5.304 . 0 0 "[ . 1 . 2]" 2
88 1 14 ARG HD3 1 15 CYS H . . 5.500 4.036 3.083 4.926 . 0 0 "[ . 1 . 2]" 2
89 1 15 CYS H 1 15 CYS HB2 . . 3.170 2.485 2.314 2.610 . 0 0 "[ . 1 . 2]" 2
90 1 14 ARG QB 1 15 CYS H . . 3.700 3.527 3.259 3.693 . 0 0 "[ . 1 . 2]" 2
91 1 15 CYS H 1 28 LEU MD1 . . 3.880 3.277 3.075 3.561 . 0 0 "[ . 1 . 2]" 2
92 1 15 CYS H 1 22 PHE QD . . 4.540 3.501 3.047 3.789 . 0 0 "[ . 1 . 2]" 2
93 1 13 TYR HB3 1 22 PHE H . . 4.620 4.402 4.109 4.621 0.001 10 0 "[ . 1 . 2]" 2
94 1 15 CYS H 1 22 PHE H . . 5.400 5.168 4.772 5.353 . 0 0 "[ . 1 . 2]" 2
95 1 22 PHE H 1 22 PHE QD . . 3.360 2.989 2.610 3.340 . 0 0 "[ . 1 . 2]" 2
96 1 13 TYR QD 1 22 PHE H . . 4.890 4.556 4.302 4.814 . 0 0 "[ . 1 . 2]" 2
97 1 22 PHE H 1 22 PHE QE . . 5.110 5.029 4.765 5.115 0.005 18 0 "[ . 1 . 2]" 2
98 1 21 ALA HA 1 22 PHE H . . 2.760 2.215 2.158 2.305 . 0 0 "[ . 1 . 2]" 2
99 1 22 PHE H 1 22 PHE HB3 . . 4.030 3.850 3.760 3.929 . 0 0 "[ . 1 . 2]" 2
100 1 13 TYR HB2 1 22 PHE H . . 3.940 3.165 2.891 3.427 . 0 0 "[ . 1 . 2]" 2
101 1 22 PHE H 1 22 PHE HB2 . . 3.330 2.765 2.607 2.913 . 0 0 "[ . 1 . 2]" 2
102 1 11 LYS HB2 1 22 PHE H . . 4.330 2.876 2.413 3.468 . 0 0 "[ . 1 . 2]" 2
103 1 11 LYS HB3 1 22 PHE H . . 4.330 2.692 2.302 3.204 . 0 0 "[ . 1 . 2]" 2
104 1 21 ALA MB 1 22 PHE H . . 3.230 2.894 2.733 3.064 . 0 0 "[ . 1 . 2]" 2
105 1 22 PHE H 1 28 LEU MD1 . . 4.940 4.626 4.263 4.938 . 0 0 "[ . 1 . 2]" 2
106 1 34 ILE H 1 35 HIS HD2 . . 5.130 4.511 3.908 4.939 . 0 0 "[ . 1 . 2]" 2
107 1 31 HIS HA 1 34 ILE H . . 4.550 3.801 3.646 4.051 . 0 0 "[ . 1 . 2]" 2
108 1 32 GLN HA 1 34 ILE H . . 4.250 4.048 3.427 4.249 . 0 0 "[ . 1 . 2]" 2
109 1 34 ILE H 1 35 HIS HB2 . . 5.330 4.887 4.625 5.117 . 0 0 "[ . 1 . 2]" 2
110 1 33 LYS HB2 1 34 ILE H . . 3.880 2.627 2.451 3.122 . 0 0 "[ . 1 . 2]" 2
111 1 34 ILE H 1 34 ILE HB . . 3.640 3.612 3.598 3.642 0.002 12 0 "[ . 1 . 2]" 2
112 1 34 ILE H 1 34 ILE HG12 . . 3.480 2.465 2.222 2.612 . 0 0 "[ . 1 . 2]" 2
113 1 34 ILE H 1 34 ILE HG13 . . 3.570 3.137 2.957 3.513 . 0 0 "[ . 1 . 2]" 2
114 1 34 ILE H 1 34 ILE MG . . 3.270 1.984 1.870 2.145 . 0 0 "[ . 1 . 2]" 2
115 1 29 PHE H 1 30 THR H . . 4.710 2.851 2.715 2.985 . 0 0 "[ . 1 . 2]" 2
116 1 30 THR H 1 32 GLN H . . 4.650 4.344 4.074 4.553 . 0 0 "[ . 1 . 2]" 2
117 1 29 PHE QD 1 30 THR H . . 4.600 4.395 4.124 4.493 . 0 0 "[ . 1 . 2]" 2
118 1 28 LEU H 1 30 THR H . . 4.500 4.202 4.038 4.369 . 0 0 "[ . 1 . 2]" 2
119 1 27 ASN HA 1 30 THR H . . 3.990 3.665 3.373 3.842 . 0 0 "[ . 1 . 2]" 2
120 1 30 THR H 1 30 THR HB . . 2.970 2.569 2.516 2.647 . 0 0 "[ . 1 . 2]" 2
121 1 29 PHE QB 1 30 THR H . . 3.080 2.589 2.424 2.721 . 0 0 "[ . 1 . 2]" 2
122 1 30 THR H 1 31 HIS HB2 . . 5.500 5.474 5.428 5.501 0.001 19 0 "[ . 1 . 2]" 2
123 1 28 LEU HB3 1 30 THR H . . 5.410 4.931 4.738 5.101 . 0 0 "[ . 1 . 2]" 2
124 1 30 THR H 1 30 THR MG . . 3.920 3.766 3.763 3.769 . 0 0 "[ . 1 . 2]" 2
125 1 26 SER H 1 26 SER QB . . 3.810 2.359 2.149 2.681 . 0 0 "[ . 1 . 2]" 2
126 1 15 CYS HA 1 16 ALA H . . 3.560 2.174 2.138 2.349 . 0 0 "[ . 1 . 2]" 2
127 1 16 ALA H 1 28 LEU MD1 . . 5.380 3.974 3.673 4.392 . 0 0 "[ . 1 . 2]" 2
128 1 16 ALA H 1 28 LEU MD2 . . 5.500 4.473 4.076 4.946 . 0 0 "[ . 1 . 2]" 2
129 1 32 GLN H 1 34 ILE H . . 4.820 4.718 4.438 4.822 0.002 6 0 "[ . 1 . 2]" 2
130 1 32 GLN H 1 33 LYS H . . 3.300 2.840 2.729 2.942 . 0 0 "[ . 1 . 2]" 2
131 1 31 HIS HD2 1 32 GLN H . . 4.000 3.041 2.651 3.513 . 0 0 "[ . 1 . 2]" 2
132 1 29 PHE HA 1 32 GLN H . . 3.910 3.510 3.302 3.687 . 0 0 "[ . 1 . 2]" 2
133 1 31 HIS HB3 1 32 GLN H . . 3.250 2.623 2.480 2.909 . 0 0 "[ . 1 . 2]" 2
134 1 32 GLN H 1 32 GLN QG . . 3.120 2.398 2.095 2.660 . 0 0 "[ . 1 . 2]" 2
135 1 32 GLN H 1 32 GLN HB2 . . 3.760 2.418 2.265 2.580 . 0 0 "[ . 1 . 2]" 2
136 1 32 GLN H 1 33 LYS HB2 . . 5.350 5.002 4.892 5.201 . 0 0 "[ . 1 . 2]" 2
137 1 28 LEU HG 1 32 GLN H . . 4.820 4.138 3.824 4.347 . 0 0 "[ . 1 . 2]" 2
138 1 28 LEU MD1 1 32 GLN H . . 4.180 3.579 3.269 3.949 . 0 0 "[ . 1 . 2]" 2
139 1 21 ALA H 1 22 PHE H . . 4.700 4.474 4.320 4.546 . 0 0 "[ . 1 . 2]" 2
140 1 20 LYS HA 1 21 ALA H . . 2.620 2.404 2.275 2.618 . 0 0 "[ . 1 . 2]" 2
141 1 20 LYS HB3 1 21 ALA H . . 4.130 3.022 2.028 3.760 . 0 0 "[ . 1 . 2]" 2
142 1 21 ALA H 1 21 ALA MB . . 2.850 2.355 2.173 2.605 . 0 0 "[ . 1 . 2]" 2
143 1 20 LYS HG3 1 21 ALA H . . 4.670 3.303 1.940 4.570 . 0 0 "[ . 1 . 2]" 2
144 1 15 CYS H 1 18 CYS H . . 5.450 5.305 5.130 5.443 . 0 0 "[ . 1 . 2]" 2
145 1 17 GLU H 1 18 CYS H . . 3.030 2.451 1.960 2.958 . 0 0 "[ . 1 . 2]" 2
146 1 18 CYS H 1 19 GLY H . . 2.720 2.190 2.105 2.317 . 0 0 "[ . 1 . 2]" 2
147 1 15 CYS HA 1 18 CYS H . . 5.000 4.772 4.485 4.964 . 0 0 "[ . 1 . 2]" 2
148 1 18 CYS H 1 19 GLY HA2 . . 4.530 4.328 4.169 4.469 . 0 0 "[ . 1 . 2]" 2
149 1 15 CYS HB3 1 18 CYS H . . 3.380 2.844 2.714 2.951 . 0 0 "[ . 1 . 2]" 2
150 1 17 GLU HG2 1 18 CYS H . . 4.990 4.471 4.056 4.934 . 0 0 "[ . 1 . 2]" 2
151 1 17 GLU HG3 1 18 CYS H . . 4.990 4.676 4.497 4.895 . 0 0 "[ . 1 . 2]" 2
152 1 17 GLU HB3 1 18 CYS H . . 3.440 3.225 2.809 3.440 . 2 0 "[ . 1 . 2]" 2
153 1 13 TYR QD 1 25 ARG H . . 4.470 3.974 3.071 4.296 . 0 0 "[ . 1 . 2]" 2
154 1 13 TYR QE 1 25 ARG H . . 4.250 3.095 2.248 3.760 . 0 0 "[ . 1 . 2]" 2
155 1 25 ARG H 1 25 ARG HB2 . . 3.710 2.593 2.178 3.600 . 0 0 "[ . 1 . 2]" 2
156 1 25 ARG H 1 25 ARG HB3 . . 3.710 2.804 2.392 3.558 . 0 0 "[ . 1 . 2]" 2
157 1 25 ARG H 1 25 ARG QG . . 4.180 3.435 1.886 4.054 . 0 0 "[ . 1 . 2]" 2
158 1 14 ARG H 1 15 CYS H . . 4.700 4.307 4.141 4.437 . 0 0 "[ . 1 . 2]" 2
159 1 13 TYR H 1 14 ARG H . . 4.660 4.518 4.321 4.587 . 0 0 "[ . 1 . 2]" 2
160 1 13 TYR QD 1 14 ARG H . . 4.290 4.043 3.826 4.267 . 0 0 "[ . 1 . 2]" 2
161 1 13 TYR HA 1 14 ARG H . . 2.830 2.258 2.142 2.387 . 0 0 "[ . 1 . 2]" 2
162 1 13 TYR HB3 1 14 ARG H . . 3.880 2.860 2.488 3.396 . 0 0 "[ . 1 . 2]" 2
163 1 13 TYR HB2 1 14 ARG H . . 4.260 3.842 3.561 4.231 . 0 0 "[ . 1 . 2]" 2
164 1 38 GLU HG2 1 39 LYS H . . 5.500 4.635 2.834 5.459 . 0 0 "[ . 1 . 2]" 2
165 1 38 GLU HG3 1 39 LYS H . . 5.500 4.306 2.775 5.428 . 0 0 "[ . 1 . 2]" 2
166 1 14 ARG H 1 14 ARG QB . . 3.060 2.728 2.561 2.872 . 0 0 "[ . 1 . 2]" 2
167 1 14 ARG H 1 28 LEU MD2 . . 3.860 2.967 1.987 3.395 . 0 0 "[ . 1 . 2]" 2
168 1 38 GLU HA 1 39 LYS H . . 3.140 2.334 2.137 2.970 . 0 0 "[ . 1 . 2]" 2
169 1 39 LYS H 1 39 LYS QG . . 4.510 2.993 1.894 4.144 . 0 0 "[ . 1 . 2]" 2
170 1 19 GLY H 1 19 GLY HA2 . . 2.830 2.480 2.451 2.526 . 0 0 "[ . 1 . 2]" 2
171 1 15 CYS HB3 1 19 GLY H . . 3.500 2.100 1.924 2.430 . 0 0 "[ . 1 . 2]" 2
172 1 17 GLU H 1 19 GLY H . . 4.000 3.644 3.152 3.999 . 0 0 "[ . 1 . 2]" 2
173 1 15 CYS HB2 1 19 GLY H . . 4.450 3.813 3.595 4.170 . 0 0 "[ . 1 . 2]" 2
174 1 15 CYS H 1 20 LYS H . . 4.230 2.808 2.397 3.120 . 0 0 "[ . 1 . 2]" 2
175 1 20 LYS H 1 22 PHE QE . . 4.910 3.846 3.404 4.246 . 0 0 "[ . 1 . 2]" 2
176 1 15 CYS HB3 1 20 LYS H . . 3.270 1.957 1.899 2.149 . 0 0 "[ . 1 . 2]" 2
177 1 15 CYS HB2 1 20 LYS H . . 3.790 2.971 2.558 3.299 . 0 0 "[ . 1 . 2]" 2
178 1 20 LYS H 1 20 LYS HB3 . . 3.470 3.028 2.588 3.490 0.020 10 0 "[ . 1 . 2]" 2
179 1 20 LYS H 1 20 LYS HB2 . . 3.470 2.421 2.174 2.738 . 0 0 "[ . 1 . 2]" 2
180 1 19 GLY H 1 20 LYS H . . 3.670 2.018 1.851 2.332 . 0 0 "[ . 1 . 2]" 2
181 1 22 PHE HB3 1 23 THR H . . 5.050 3.036 2.524 3.390 . 0 0 "[ . 1 . 2]" 2
182 1 10 GLU HA 1 11 LYS H . . 3.530 2.604 2.137 3.525 . 0 0 "[ . 1 . 2]" 2
183 1 11 LYS H 1 12 PRO QD . . 4.830 4.359 4.248 4.380 . 0 0 "[ . 1 . 2]" 2
184 1 11 LYS H 1 21 ALA MB . . 5.390 3.041 2.566 3.610 . 0 0 "[ . 1 . 2]" 2
185 1 26 SER HA 1 28 LEU H . . 4.840 4.552 4.251 4.810 . 0 0 "[ . 1 . 2]" 2
186 1 22 PHE HB3 1 28 LEU H . . 4.230 3.288 3.006 3.528 . 0 0 "[ . 1 . 2]" 2
187 1 22 PHE HB2 1 28 LEU H . . 4.280 3.987 3.652 4.222 . 0 0 "[ . 1 . 2]" 2
188 1 25 ARG H 1 28 LEU H . . 5.370 4.863 4.742 4.973 . 0 0 "[ . 1 . 2]" 2
189 1 26 SER H 1 28 LEU H . . 5.500 4.339 4.054 4.541 . 0 0 "[ . 1 . 2]" 2
190 1 36 THR H 1 37 GLY H . . 4.560 3.673 2.720 4.556 . 0 0 "[ . 1 . 2]" 2
191 1 28 LEU H 1 29 PHE H . . 3.130 2.851 2.703 2.982 . 0 0 "[ . 1 . 2]" 2
192 1 27 ASN H 1 28 LEU H . . 3.190 2.706 2.550 2.770 . 0 0 "[ . 1 . 2]" 2
193 1 27 ASN HB2 1 28 LEU H . . 3.540 2.636 2.414 2.775 . 0 0 "[ . 1 . 2]" 2
194 1 27 ASN HB3 1 28 LEU H . . 3.800 3.448 3.172 3.792 . 0 0 "[ . 1 . 2]" 2
195 1 28 LEU H 1 28 LEU HB3 . . 3.030 2.360 2.273 2.480 . 0 0 "[ . 1 . 2]" 2
196 1 28 LEU H 1 28 LEU HG . . 4.500 4.380 4.303 4.467 . 0 0 "[ . 1 . 2]" 2
197 1 28 LEU H 1 28 LEU HB2 . . 3.200 2.659 2.527 2.760 . 0 0 "[ . 1 . 2]" 2
198 1 28 LEU H 1 28 LEU MD1 . . 4.560 4.187 4.094 4.270 . 0 0 "[ . 1 . 2]" 2
199 1 28 LEU H 1 28 LEU MD2 . . 4.900 4.176 4.108 4.217 . 0 0 "[ . 1 . 2]" 2
200 1 35 HIS H 1 36 THR H . . 3.530 2.446 1.941 2.905 . 0 0 "[ . 1 . 2]" 2
201 1 36 THR H 1 36 THR HB . . 4.090 3.098 2.498 3.954 . 0 0 "[ . 1 . 2]" 2
202 1 33 LYS HA 1 36 THR H . . 4.460 3.488 2.883 4.292 . 0 0 "[ . 1 . 2]" 2
203 1 35 HIS HB3 1 36 THR H . . 4.430 3.394 2.678 4.436 0.006 3 0 "[ . 1 . 2]" 2
204 1 35 HIS HB2 1 36 THR H . . 4.340 2.480 2.006 4.125 . 0 0 "[ . 1 . 2]" 2
205 1 36 THR H 1 36 THR MG . . 3.870 2.253 1.881 3.100 . 0 0 "[ . 1 . 2]" 2
206 1 28 LEU MD1 1 32 GLN HE21 . . 4.560 2.993 2.183 4.053 . 0 0 "[ . 1 . 2]" 2
207 1 28 LEU MD1 1 32 GLN HE22 . . 4.560 4.050 3.570 4.530 . 0 0 "[ . 1 . 2]" 2
208 1 30 THR MG 1 31 HIS H . . 4.040 3.583 3.468 3.698 . 0 0 "[ . 1 . 2]" 2
209 1 28 LEU MD1 1 31 HIS H . . 4.500 4.372 4.220 4.485 . 0 0 "[ . 1 . 2]" 2
210 1 31 HIS H 1 32 GLN H . . 3.310 2.600 2.461 2.753 . 0 0 "[ . 1 . 2]" 2
211 1 30 THR H 1 31 HIS H . . 3.260 2.692 2.597 2.776 . 0 0 "[ . 1 . 2]" 2
212 1 27 ASN HA 1 31 HIS H . . 5.090 4.517 4.338 4.705 . 0 0 "[ . 1 . 2]" 2
213 1 29 PHE HA 1 31 HIS H . . 5.350 4.253 4.076 4.470 . 0 0 "[ . 1 . 2]" 2
214 1 30 THR HB 1 31 HIS H . . 3.290 2.729 2.574 2.909 . 0 0 "[ . 1 . 2]" 2
215 1 31 HIS H 1 31 HIS HB3 . . 2.840 2.238 2.194 2.291 . 0 0 "[ . 1 . 2]" 2
216 1 31 HIS H 1 31 HIS HB2 . . 3.090 2.923 2.810 3.004 . 0 0 "[ . 1 . 2]" 2
217 1 12 PRO HG2 1 13 TYR QE . . 4.720 2.840 2.585 3.055 . 0 0 "[ . 1 . 2]" 2
218 1 13 TYR H 1 13 TYR QE . . 4.990 4.490 4.200 4.758 . 0 0 "[ . 1 . 2]" 2
219 1 13 TYR QE 1 23 THR HA . . 4.990 4.497 3.550 4.881 . 0 0 "[ . 1 . 2]" 2
220 1 12 PRO QD 1 13 TYR QE . . 4.510 4.397 4.080 4.512 0.002 3 0 "[ . 1 . 2]" 2
221 1 13 TYR QE 1 25 ARG QD . . 3.930 3.099 2.030 3.927 . 0 0 "[ . 1 . 2]" 2
222 1 12 PRO HG3 1 13 TYR QE . . 4.720 3.547 3.302 3.758 . 0 0 "[ . 1 . 2]" 2
223 1 13 TYR QE 1 25 ARG QG . . 4.010 3.108 2.019 3.917 . 0 0 "[ . 1 . 2]" 2
224 1 28 LEU MD1 1 31 HIS HD2 . . 3.470 2.810 2.367 3.005 . 0 0 "[ . 1 . 2]" 2
225 1 14 ARG HA 1 28 LEU MD1 . . 4.530 3.560 3.157 3.893 . 0 0 "[ . 1 . 2]" 2
226 1 15 CYS HA 1 28 LEU MD1 . . 3.420 2.284 2.006 2.666 . 0 0 "[ . 1 . 2]" 2
227 1 15 CYS HB3 1 28 LEU MD1 . . 4.020 3.879 3.712 4.017 . 0 0 "[ . 1 . 2]" 2
228 1 28 LEU HB2 1 28 LEU MD1 . . 3.480 2.313 2.217 2.388 . 0 0 "[ . 1 . 2]" 2
229 1 12 PRO QD 1 23 THR MG . . 4.900 4.166 3.022 4.901 0.001 3 0 "[ . 1 . 2]" 2
230 1 27 ASN HA 1 30 THR MG . . 4.390 4.195 3.977 4.330 . 0 0 "[ . 1 . 2]" 2
231 1 30 THR HA 1 30 THR MG . . 3.280 2.431 2.293 2.472 . 0 0 "[ . 1 . 2]" 2
232 1 30 THR MG 1 31 HIS HB2 . . 5.430 4.627 4.515 4.814 . 0 0 "[ . 1 . 2]" 2
233 1 14 ARG QB 1 19 GLY HA2 . . 5.000 4.863 4.657 5.006 0.006 18 0 "[ . 1 . 2]" 2
234 1 14 ARG HG2 1 19 GLY HA2 . . 4.820 3.156 2.686 3.888 . 0 0 "[ . 1 . 2]" 2
235 1 15 CYS H 1 21 ALA MB . . 5.320 5.130 4.933 5.314 . 0 0 "[ . 1 . 2]" 2
236 1 20 LYS HA 1 21 ALA MB . . 4.080 3.889 3.821 3.960 . 0 0 "[ . 1 . 2]" 2
237 1 29 PHE QB 1 30 THR MG . . 5.500 5.067 5.011 5.101 . 0 0 "[ . 1 . 2]" 2
238 1 30 THR MG 1 31 HIS HB3 . . 5.500 5.093 5.024 5.261 . 0 0 "[ . 1 . 2]" 2
239 1 11 LYS QD 1 21 ALA MB . . 4.250 2.529 1.829 3.825 . 0 0 "[ . 1 . 2]" 2
240 1 12 PRO QD 1 23 THR HB . . 4.990 4.373 3.835 4.992 0.002 18 0 "[ . 1 . 2]" 2
241 1 11 LYS QE 1 21 ALA MB . . 4.820 3.152 1.779 4.014 . 0 0 "[ . 1 . 2]" 2
242 1 35 HIS HB2 1 36 THR MG . . 4.650 3.725 3.200 4.524 . 0 0 "[ . 1 . 2]" 2
243 1 27 ASN HA 1 30 THR HB . . 3.450 2.985 2.727 3.163 . 0 0 "[ . 1 . 2]" 2
244 1 29 PHE QB 1 30 THR HB . . 5.180 4.803 4.696 4.882 . 0 0 "[ . 1 . 2]" 2
245 1 30 THR HB 1 31 HIS HB3 . . 5.500 4.619 4.489 4.725 . 0 0 "[ . 1 . 2]" 2
246 1 42 GLY HA3 1 43 PRO QD . . 3.660 2.779 1.957 3.460 . 0 0 "[ . 1 . 2]" 2
247 1 22 PHE HB2 1 24 ASP H . . 4.440 4.137 3.229 4.433 . 0 0 "[ . 1 . 2]" 2
248 1 13 TYR QD 1 22 PHE HB2 . . 4.820 3.793 3.523 4.021 . 0 0 "[ . 1 . 2]" 2
249 1 22 PHE HB3 1 27 ASN HB2 . . 3.930 2.955 2.601 3.338 . 0 0 "[ . 1 . 2]" 2
250 1 13 TYR HB2 1 22 PHE HB3 . . 4.250 3.439 3.119 3.758 . 0 0 "[ . 1 . 2]" 2
251 1 22 PHE HB3 1 27 ASN HB3 . . 4.520 3.636 2.923 3.980 . 0 0 "[ . 1 . 2]" 2
252 1 22 PHE HB2 1 28 LEU HB3 . . 4.730 3.994 3.825 4.322 . 0 0 "[ . 1 . 2]" 2
253 1 22 PHE HB2 1 28 LEU MD1 . . 4.670 3.300 2.963 3.717 . 0 0 "[ . 1 . 2]" 2
254 1 22 PHE HB2 1 28 LEU MD2 . . 5.130 3.669 3.350 4.008 . 0 0 "[ . 1 . 2]" 2
255 1 13 TYR HB3 1 22 PHE HB2 . . 3.940 3.080 2.848 3.458 . 0 0 "[ . 1 . 2]" 2
256 1 22 PHE HB3 1 28 LEU HB2 . . 4.430 3.073 2.797 3.456 . 0 0 "[ . 1 . 2]" 2
257 1 22 PHE HB2 1 28 LEU HB2 . . 4.050 2.425 2.230 2.679 . 0 0 "[ . 1 . 2]" 2
258 1 22 PHE HB3 1 28 LEU MD1 . . 4.920 4.278 4.016 4.625 . 0 0 "[ . 1 . 2]" 2
259 1 22 PHE HB3 1 28 LEU MD2 . . 5.460 4.746 4.458 5.107 . 0 0 "[ . 1 . 2]" 2
260 1 25 ARG QD 1 29 PHE QD . . 4.730 3.915 3.147 4.646 . 0 0 "[ . 1 . 2]" 2
261 1 25 ARG HB2 1 25 ARG QD . . 3.730 2.504 2.095 3.119 . 0 0 "[ . 1 . 2]" 2
262 1 25 ARG HB3 1 25 ARG QD . . 3.730 2.629 2.107 3.420 . 0 0 "[ . 1 . 2]" 2
263 1 15 CYS HA 1 16 ALA MB . . 4.450 3.970 3.894 4.071 . 0 0 "[ . 1 . 2]" 2
264 1 29 PHE QB 1 30 THR HA . . 4.630 3.827 3.779 3.877 . 0 0 "[ . 1 . 2]" 2
265 1 30 THR HA 1 33 LYS HE2 . . 4.710 2.837 2.001 4.394 . 0 0 "[ . 1 . 2]" 2
266 1 30 THR HA 1 33 LYS HB2 . . 4.480 4.264 4.157 4.426 . 0 0 "[ . 1 . 2]" 2
267 1 30 THR HA 1 33 LYS QD . . 3.850 3.447 2.571 3.853 0.003 10 0 "[ . 1 . 2]" 2
268 1 30 THR HA 1 33 LYS HG2 . . 4.480 4.049 2.504 4.328 . 0 0 "[ . 1 . 2]" 2
269 1 11 LYS QE 1 11 LYS HG2 . . 3.680 2.592 2.106 3.302 . 0 0 "[ . 1 . 2]" 2
270 1 11 LYS QE 1 11 LYS HG3 . . 3.680 2.555 2.076 3.441 . 0 0 "[ . 1 . 2]" 2
271 1 30 THR HA 1 33 LYS HE3 . . 4.710 3.394 2.333 4.350 . 0 0 "[ . 1 . 2]" 2
272 1 28 LEU HB3 1 29 PHE QD . . 5.400 3.528 2.693 4.554 . 0 0 "[ . 1 . 2]" 2
273 1 12 PRO QD 1 23 THR HA . . 3.510 2.321 1.987 3.130 . 0 0 "[ . 1 . 2]" 2
274 1 13 TYR HB2 1 28 LEU HB3 . . 4.680 4.540 4.097 4.684 0.004 15 0 "[ . 1 . 2]" 2
275 1 28 LEU HB3 1 28 LEU MD2 . . 3.350 2.275 2.132 2.346 . 0 0 "[ . 1 . 2]" 2
276 1 34 ILE HG12 1 34 ILE MG . . 3.450 2.206 2.035 2.403 . 0 0 "[ . 1 . 2]" 2
277 1 34 ILE MD 1 34 ILE MG . . 3.160 2.298 1.924 2.479 . 0 0 "[ . 1 . 2]" 2
278 1 12 PRO HA 1 13 TYR QD . . 5.490 5.268 5.078 5.453 . 0 0 "[ . 1 . 2]" 2
279 1 34 ILE HA 1 34 ILE HB . . 3.000 2.404 2.378 2.416 . 0 0 "[ . 1 . 2]" 2
280 1 34 ILE HA 1 34 ILE HG12 . . 3.970 3.899 3.786 3.934 . 0 0 "[ . 1 . 2]" 2
281 1 34 ILE HA 1 34 ILE HG13 . . 3.670 3.569 3.550 3.635 . 0 0 "[ . 1 . 2]" 2
282 1 34 ILE HA 1 34 ILE MG . . 3.190 2.441 2.339 2.500 . 0 0 "[ . 1 . 2]" 2
283 1 27 ASN HB2 1 28 LEU HA . . 4.760 4.442 4.223 4.699 . 0 0 "[ . 1 . 2]" 2
284 1 27 ASN HB3 1 28 LEU HA . . 4.570 4.239 4.011 4.514 . 0 0 "[ . 1 . 2]" 2
285 1 13 TYR HB2 1 22 PHE HB2 . . 3.940 2.178 2.000 2.254 . 0 0 "[ . 1 . 2]" 2
286 1 13 TYR HB3 1 28 LEU HB3 . . 4.490 3.791 3.276 4.108 . 0 0 "[ . 1 . 2]" 2
287 1 36 THR HA 1 36 THR MG . . 3.330 2.943 2.189 3.207 . 0 0 "[ . 1 . 2]" 2
288 1 13 TYR HB3 1 28 LEU HB2 . . 4.120 3.135 2.732 3.482 . 0 0 "[ . 1 . 2]" 2
289 1 13 TYR HB2 1 28 LEU HB2 . . 4.330 3.492 3.038 3.629 . 0 0 "[ . 1 . 2]" 2
290 1 13 TYR HB3 1 28 LEU MD2 . . 3.320 2.104 1.819 2.301 . 0 0 "[ . 1 . 2]" 2
291 1 13 TYR HB2 1 28 LEU MD2 . . 3.740 3.452 3.139 3.677 . 0 0 "[ . 1 . 2]" 2
292 1 22 PHE QE 1 27 ASN HB3 . . 5.350 3.626 3.349 3.948 . 0 0 "[ . 1 . 2]" 2
293 1 27 ASN H 1 27 ASN HB3 . . 4.130 3.561 3.498 3.591 . 0 0 "[ . 1 . 2]" 2
294 1 31 HIS HE1 1 34 ILE MD . . 3.410 2.167 1.952 2.556 . 0 0 "[ . 1 . 2]" 2
295 1 34 ILE H 1 34 ILE MD . . 4.390 3.935 3.737 4.039 . 0 0 "[ . 1 . 2]" 2
296 1 31 HIS HA 1 34 ILE MD . . 4.890 4.730 4.333 4.897 0.007 20 0 "[ . 1 . 2]" 2
297 1 34 ILE HA 1 34 ILE MD . . 4.250 4.098 4.067 4.164 . 0 0 "[ . 1 . 2]" 2
298 1 34 ILE HB 1 34 ILE MD . . 3.290 2.214 2.099 2.390 . 0 0 "[ . 1 . 2]" 2
299 1 26 SER HA 1 29 PHE QD . . 4.650 3.405 2.081 4.447 . 0 0 "[ . 1 . 2]" 2
300 1 28 LEU H 1 29 PHE QB . . 4.790 4.567 4.474 4.772 . 0 0 "[ . 1 . 2]" 2
301 1 13 TYR HA 1 13 TYR QD . . 3.490 2.820 2.706 2.964 . 0 0 "[ . 1 . 2]" 2
302 1 13 TYR QD 1 23 THR HA . . 4.340 3.325 2.522 3.851 . 0 0 "[ . 1 . 2]" 2
303 1 26 SER HA 1 29 PHE QB . . 3.360 2.928 2.726 3.318 . 0 0 "[ . 1 . 2]" 2
304 1 26 SER QB 1 29 PHE QB . . 4.750 4.606 4.364 4.749 . 0 0 "[ . 1 . 2]" 2
305 1 12 PRO QD 1 13 TYR QD . . 3.930 3.334 3.059 3.501 . 0 0 "[ . 1 . 2]" 2
306 1 28 LEU HB3 1 29 PHE QB . . 4.790 4.409 4.240 4.626 . 0 0 "[ . 1 . 2]" 2
307 1 13 TYR QD 1 28 LEU HB2 . . 4.720 4.514 4.217 4.715 . 0 0 "[ . 1 . 2]" 2
308 1 13 TYR QD 1 28 LEU MD2 . . 3.640 3.035 2.593 3.467 . 0 0 "[ . 1 . 2]" 2
309 1 21 ALA HA 1 22 PHE QD . . 3.800 3.308 3.037 3.770 . 0 0 "[ . 1 . 2]" 2
310 1 22 PHE QD 1 28 LEU HA . . 4.000 3.150 2.776 3.392 . 0 0 "[ . 1 . 2]" 2
311 1 22 PHE QD 1 27 ASN HB2 . . 3.820 2.978 2.408 3.362 . 0 0 "[ . 1 . 2]" 2
312 1 22 PHE QD 1 27 ASN HB3 . . 3.580 2.347 2.011 2.960 . 0 0 "[ . 1 . 2]" 2
313 1 22 PHE QD 1 28 LEU HB3 . . 4.770 4.522 4.080 4.750 . 0 0 "[ . 1 . 2]" 2
314 1 22 PHE QD 1 28 LEU HB2 . . 3.970 3.112 2.419 3.381 . 0 0 "[ . 1 . 2]" 2
315 1 22 PHE QD 1 28 LEU MD1 . . 3.360 2.245 1.986 2.557 . 0 0 "[ . 1 . 2]" 2
316 1 29 PHE HA 1 29 PHE QD . . 3.760 2.689 2.072 3.054 . 0 0 "[ . 1 . 2]" 2
317 1 29 PHE HA 1 32 GLN QG . . 4.170 3.126 2.496 3.895 . 0 0 "[ . 1 . 2]" 2
318 1 29 PHE HA 1 32 GLN HB2 . . 4.330 2.683 2.539 2.832 . 0 0 "[ . 1 . 2]" 2
319 1 28 LEU HG 1 29 PHE HA . . 4.380 3.250 2.989 3.449 . 0 0 "[ . 1 . 2]" 2
320 1 28 LEU MD1 1 29 PHE HA . . 4.860 4.396 4.193 4.617 . 0 0 "[ . 1 . 2]" 2
321 1 28 LEU MD2 1 29 PHE HA . . 5.300 4.393 4.169 4.582 . 0 0 "[ . 1 . 2]" 2
322 1 25 ARG QD 1 29 PHE QE . . 4.940 2.470 1.972 3.423 . 0 0 "[ . 1 . 2]" 2
323 1 29 PHE HA 1 29 PHE QE . . 4.600 4.418 4.166 4.539 . 0 0 "[ . 1 . 2]" 2
324 1 28 LEU HG 1 29 PHE QD . . 4.870 3.885 3.154 4.654 . 0 0 "[ . 1 . 2]" 2
325 1 25 ARG QG 1 29 PHE QE . . 4.570 2.477 1.870 3.785 . 0 0 "[ . 1 . 2]" 2
326 1 31 HIS HD2 1 32 GLN HA . . 3.770 2.965 2.492 3.470 . 0 0 "[ . 1 . 2]" 2
327 1 31 HIS HA 1 31 HIS HD2 . . 4.770 4.561 4.390 4.735 . 0 0 "[ . 1 . 2]" 2
328 1 21 ALA HA 1 22 PHE QE . . 4.800 4.649 4.330 4.800 . 12 0 "[ . 1 . 2]" 2
329 1 15 CYS HB3 1 22 PHE QE . . 4.050 3.621 3.117 4.048 . 0 0 "[ . 1 . 2]" 2
330 1 32 GLN HA 1 35 HIS HB2 . . 4.640 3.199 2.520 3.676 . 0 0 "[ . 1 . 2]" 2
331 1 31 HIS HB3 1 32 GLN QG . . 4.690 3.963 3.670 4.276 . 0 0 "[ . 1 . 2]" 2
332 1 22 PHE QE 1 31 HIS HB3 . . 4.630 3.083 2.511 3.343 . 0 0 "[ . 1 . 2]" 2
333 1 15 CYS HB2 1 22 PHE QE . . 3.600 2.227 1.998 2.602 . 0 0 "[ . 1 . 2]" 2
334 1 32 GLN HA 1 32 GLN QG . . 3.350 2.346 2.157 2.632 . 0 0 "[ . 1 . 2]" 2
335 1 20 LYS HB3 1 22 PHE QE . . 4.000 2.107 1.997 2.369 . 0 0 "[ . 1 . 2]" 2
336 1 28 LEU HG 1 32 GLN QG . . 4.060 2.676 2.280 3.479 . 0 0 "[ . 1 . 2]" 2
337 1 30 THR MG 1 31 HIS HA . . 4.540 3.570 3.469 3.733 . 0 0 "[ . 1 . 2]" 2
338 1 20 LYS HB2 1 22 PHE QE . . 4.000 3.030 2.047 3.703 . 0 0 "[ . 1 . 2]" 2
339 1 22 PHE QE 1 28 LEU MD1 . . 3.730 2.587 2.074 3.011 . 0 0 "[ . 1 . 2]" 2
340 1 28 LEU MD1 1 32 GLN QG . . 3.630 2.538 2.227 2.916 . 0 0 "[ . 1 . 2]" 2
341 1 32 GLN HA 1 34 ILE HG12 . . 4.840 3.757 3.251 4.245 . 0 0 "[ . 1 . 2]" 2
342 1 31 HIS HA 1 34 ILE HG12 . . 4.770 3.960 3.608 4.458 . 0 0 "[ . 1 . 2]" 2
343 1 31 HIS HA 1 34 ILE MG . . 4.170 3.349 3.028 3.718 . 0 0 "[ . 1 . 2]" 2
344 1 13 TYR QD 1 25 ARG HA . . 4.120 3.456 3.021 3.830 . 0 0 "[ . 1 . 2]" 2
345 1 25 ARG HA 1 28 LEU H . . 4.400 3.280 3.021 3.441 . 0 0 "[ . 1 . 2]" 2
346 1 13 TYR HB2 1 25 ARG HA . . 4.600 4.167 3.511 4.603 0.003 18 0 "[ . 1 . 2]" 2
347 1 25 ARG HA 1 28 LEU HB3 . . 3.380 2.540 2.172 2.795 . 0 0 "[ . 1 . 2]" 2
348 1 25 ARG HA 1 28 LEU HB2 . . 3.860 3.457 2.988 3.774 . 0 0 "[ . 1 . 2]" 2
349 1 25 ARG HA 1 25 ARG QG . . 3.380 2.550 2.161 3.343 . 0 0 "[ . 1 . 2]" 2
350 1 33 LYS HA 1 33 LYS HG3 . . 3.900 3.175 2.929 3.823 . 0 0 "[ . 1 . 2]" 2
351 1 33 LYS HA 1 33 LYS HG2 . . 3.900 2.389 2.280 2.857 . 0 0 "[ . 1 . 2]" 2
352 1 33 LYS HA 1 36 THR MG . . 4.250 2.430 1.843 4.062 . 0 0 "[ . 1 . 2]" 2
353 1 20 LYS HA 1 20 LYS HG3 . . 3.850 2.582 2.203 3.129 . 0 0 "[ . 1 . 2]" 2
354 1 17 GLU HA 1 17 GLU HG2 . . 4.210 3.001 2.299 3.724 . 0 0 "[ . 1 . 2]" 2
355 1 17 GLU HA 1 17 GLU HG3 . . 4.210 3.379 2.246 3.803 . 0 0 "[ . 1 . 2]" 2
356 1 16 ALA MB 1 17 GLU HA . . 4.690 4.014 3.819 4.206 . 0 0 "[ . 1 . 2]" 2
357 1 25 ARG QG 1 29 PHE HZ . . 4.990 4.287 3.695 4.987 . 0 0 "[ . 1 . 2]" 2
358 1 28 LEU HA 1 32 GLN H . . 4.750 4.075 3.842 4.329 . 0 0 "[ . 1 . 2]" 2
359 1 28 LEU HA 1 31 HIS H . . 4.180 3.423 3.319 3.513 . 0 0 "[ . 1 . 2]" 2
360 1 22 PHE QE 1 28 LEU HA . . 4.310 3.274 2.928 3.572 . 0 0 "[ . 1 . 2]" 2
361 1 25 ARG QD 1 29 PHE HZ . . 4.470 3.693 2.684 4.417 . 0 0 "[ . 1 . 2]" 2
362 1 28 LEU HA 1 28 LEU HG . . 4.090 3.254 3.168 3.307 . 0 0 "[ . 1 . 2]" 2
363 1 28 LEU HA 1 28 LEU MD1 . . 3.200 2.255 2.068 2.423 . 0 0 "[ . 1 . 2]" 2
364 1 22 PHE HZ 1 31 HIS HE1 . . 4.920 4.129 3.767 4.524 . 0 0 "[ . 1 . 2]" 2
365 1 20 LYS HB3 1 22 PHE HZ . . 4.890 3.176 2.415 3.547 . 0 0 "[ . 1 . 2]" 2
366 1 20 LYS HB2 1 21 ALA H . . 4.130 3.913 3.537 4.130 0.000 16 0 "[ . 1 . 2]" 2
367 1 22 PHE HZ 1 31 HIS HB3 . . 4.250 2.773 2.456 3.117 . 0 0 "[ . 1 . 2]" 2
368 1 22 PHE HZ 1 31 HIS HB2 . . 3.800 2.662 2.097 3.062 . 0 0 "[ . 1 . 2]" 2
369 1 20 LYS HD3 1 22 PHE HZ . . 4.660 2.633 2.036 4.109 . 0 0 "[ . 1 . 2]" 2
370 1 20 LYS HB2 1 22 PHE HZ . . 4.890 3.888 3.394 4.341 . 0 0 "[ . 1 . 2]" 2
371 1 11 LYS HB2 1 12 PRO QD . . 4.510 3.666 3.432 3.912 . 0 0 "[ . 1 . 2]" 2
372 1 32 GLN HA 1 35 HIS HD2 . . 3.410 2.081 2.000 2.317 . 0 0 "[ . 1 . 2]" 2
373 1 35 HIS HB2 1 35 HIS HD2 . . 3.570 2.734 2.689 2.877 . 0 0 "[ . 1 . 2]" 2
374 1 32 GLN QG 1 35 HIS HD2 . . 4.090 3.501 3.097 4.082 . 0 0 "[ . 1 . 2]" 2
375 1 17 GLU HB2 1 35 HIS HD2 . . 4.240 3.319 2.543 4.199 . 0 0 "[ . 1 . 2]" 2
376 1 31 HIS HD2 1 35 HIS HD2 . . 4.100 3.380 2.897 3.782 . 0 0 "[ . 1 . 2]" 2
377 1 31 HIS H 1 31 HIS HD2 . . 5.180 4.599 4.460 4.774 . 0 0 "[ . 1 . 2]" 2
378 1 22 PHE QD 1 31 HIS HD2 . . 5.330 5.141 4.759 5.325 . 0 0 "[ . 1 . 2]" 2
379 1 15 CYS HA 1 31 HIS HD2 . . 5.050 4.573 3.927 4.911 . 0 0 "[ . 1 . 2]" 2
380 1 15 CYS HB3 1 31 HIS HD2 . . 4.330 4.206 3.924 4.330 0.000 7 0 "[ . 1 . 2]" 2
381 1 31 HIS HB3 1 31 HIS HD2 . . 3.750 2.791 2.711 2.884 . 0 0 "[ . 1 . 2]" 2
382 1 31 HIS HD2 1 32 GLN QG . . 3.800 2.914 2.532 3.205 . 0 0 "[ . 1 . 2]" 2
383 1 28 LEU HG 1 31 HIS HD2 . . 5.100 4.766 4.459 4.910 . 0 0 "[ . 1 . 2]" 2
384 1 14 ARG HA 1 21 ALA MB . . 4.400 4.126 3.824 4.318 . 0 0 "[ . 1 . 2]" 2
385 1 11 LYS HA 1 11 LYS QD . . 4.350 2.878 1.980 4.014 . 0 0 "[ . 1 . 2]" 2
386 1 11 LYS HA 1 11 LYS HG2 . . 4.200 3.378 2.773 3.659 . 0 0 "[ . 1 . 2]" 2
387 1 25 ARG HB2 1 26 SER H . . 4.920 3.419 2.345 3.789 . 0 0 "[ . 1 . 2]" 2
388 1 25 ARG HB3 1 26 SER H . . 4.920 2.735 2.245 4.090 . 0 0 "[ . 1 . 2]" 2
389 1 15 CYS HB2 1 31 HIS HD2 . . 3.410 3.084 2.508 3.354 . 0 0 "[ . 1 . 2]" 2
390 1 14 ARG HA 1 15 CYS HB3 . . 5.120 4.896 4.839 4.990 . 0 0 "[ . 1 . 2]" 2
391 1 14 ARG HA 1 15 CYS HB2 . . 4.350 4.318 4.248 4.354 0.004 7 0 "[ . 1 . 2]" 2
392 1 15 CYS HB3 1 20 LYS HB3 . . 4.600 3.778 2.842 4.541 . 0 0 "[ . 1 . 2]" 2
393 1 15 CYS HB2 1 20 LYS HB3 . . 4.740 3.254 2.592 4.041 . 0 0 "[ . 1 . 2]" 2
394 1 15 CYS HB2 1 20 LYS HB2 . . 4.740 3.351 2.336 4.532 . 0 0 "[ . 1 . 2]" 2
395 1 15 CYS HB2 1 28 LEU MD1 . . 3.520 2.591 2.409 2.807 . 0 0 "[ . 1 . 2]" 2
396 1 17 GLU H 1 17 GLU HB3 . . 3.810 3.644 3.513 3.784 . 0 0 "[ . 1 . 2]" 2
397 1 20 LYS HD3 1 31 HIS HE1 . . 4.310 3.445 2.480 4.305 . 0 0 "[ . 1 . 2]" 2
398 1 17 GLU HB2 1 18 CYS H . . 4.050 2.359 2.125 2.644 . 0 0 "[ . 1 . 2]" 2
399 1 17 GLU HB3 1 35 HIS HD2 . . 4.630 4.089 3.484 4.628 . 0 0 "[ . 1 . 2]" 2
400 1 20 LYS HD2 1 22 PHE HZ . . 4.660 3.924 3.127 4.659 . 0 0 "[ . 1 . 2]" 2
401 1 33 LYS H 1 33 LYS QD . . 4.670 4.130 3.617 4.411 . 0 0 "[ . 1 . 2]" 2
402 1 33 LYS HA 1 33 LYS QD . . 4.510 3.759 2.360 4.024 . 0 0 "[ . 1 . 2]" 2
403 1 33 LYS HB2 1 33 LYS QD . . 3.890 2.764 2.407 3.249 . 0 0 "[ . 1 . 2]" 2
404 1 31 HIS HB2 1 32 GLN H . . 4.250 3.966 3.876 4.149 . 0 0 "[ . 1 . 2]" 2
405 1 22 PHE QE 1 31 HIS HB2 . . 4.110 2.663 2.297 2.969 . 0 0 "[ . 1 . 2]" 2
406 1 28 LEU MD1 1 31 HIS HB2 . . 4.720 4.555 4.332 4.712 . 0 0 "[ . 1 . 2]" 2
407 1 28 LEU MD1 1 31 HIS HB3 . . 4.300 3.147 2.960 3.294 . 0 0 "[ . 1 . 2]" 2
408 1 32 GLN H 1 32 GLN HB3 . . 3.760 3.584 3.540 3.621 . 0 0 "[ . 1 . 2]" 2
409 1 29 PHE HA 1 32 GLN HB3 . . 4.330 4.225 4.105 4.329 . 0 0 "[ . 1 . 2]" 2
410 1 14 ARG HG3 1 19 GLY HA2 . . 4.820 3.658 2.845 4.444 . 0 0 "[ . 1 . 2]" 2
411 1 25 ARG QG 1 26 SER H . . 5.190 3.490 2.067 4.223 . 0 0 "[ . 1 . 2]" 2
412 1 25 ARG QG 1 29 PHE QD . . 4.770 2.852 2.103 4.661 . 0 0 "[ . 1 . 2]" 2
413 1 13 TYR QD 1 25 ARG QG . . 4.530 3.526 2.323 4.528 . 0 0 "[ . 1 . 2]" 2
414 1 39 LYS HA 1 40 PRO HD3 . . 3.440 2.364 2.254 3.216 . 0 0 "[ . 1 . 2]" 2
415 1 39 LYS HA 1 40 PRO HD2 . . 3.440 2.235 2.003 2.348 . 0 0 "[ . 1 . 2]" 2
416 1 15 CYS H 1 21 ALA HA . . 4.390 3.949 3.758 4.160 . 0 0 "[ . 1 . 2]" 2
417 1 12 PRO HG3 1 13 TYR H . . 4.630 3.909 3.705 4.204 . 0 0 "[ . 1 . 2]" 2
418 1 11 LYS HA 1 12 PRO QD . . 2.860 2.061 1.976 2.141 . 0 0 "[ . 1 . 2]" 2
419 1 14 ARG QB 1 21 ALA HA . . 5.360 3.638 3.073 4.049 . 0 0 "[ . 1 . 2]" 2
420 1 11 LYS HB3 1 12 PRO QD . . 4.510 2.281 1.987 2.666 . 0 0 "[ . 1 . 2]" 2
421 1 22 PHE QD 1 28 LEU MD2 . . 4.440 3.821 3.309 4.269 . 0 0 "[ . 1 . 2]" 2
422 1 28 LEU MD2 1 29 PHE QD . . 4.970 3.784 2.991 4.661 . 0 0 "[ . 1 . 2]" 2
423 1 13 TYR HA 1 28 LEU MD2 . . 4.260 3.718 3.135 4.000 . 0 0 "[ . 1 . 2]" 2
424 1 15 CYS HA 1 28 LEU MD2 . . 4.790 3.464 3.094 3.767 . 0 0 "[ . 1 . 2]" 2
425 1 28 LEU HB2 1 28 LEU MD2 . . 3.650 2.398 2.338 2.538 . 0 0 "[ . 1 . 2]" 2
426 1 20 LYS H 1 20 LYS HG2 . . 4.870 4.379 3.742 4.704 . 0 0 "[ . 1 . 2]" 2
427 1 20 LYS H 1 20 LYS HG3 . . 4.870 3.938 3.043 4.556 . 0 0 "[ . 1 . 2]" 2
428 1 20 LYS HG2 1 21 ALA H . . 4.670 2.792 1.903 3.666 . 0 0 "[ . 1 . 2]" 2
429 1 42 GLY HA2 1 43 PRO QD . . 3.660 2.265 1.958 3.453 . 0 0 "[ . 1 . 2]" 2
430 1 30 THR HA 1 33 LYS HG3 . . 4.480 2.592 2.313 2.872 . 0 0 "[ . 1 . 2]" 2
431 1 11 LYS HA 1 11 LYS HG3 . . 4.200 2.597 2.181 3.758 . 0 0 "[ . 1 . 2]" 2
432 1 15 CYS HB3 1 20 LYS HB2 . . 4.600 3.293 2.517 3.932 . 0 0 "[ . 1 . 2]" 2
433 1 20 LYS HA 1 20 LYS HG2 . . 3.850 2.835 2.163 3.731 . 0 0 "[ . 1 . 2]" 2
434 1 15 CYS HA 1 22 PHE QE . . 5.090 4.368 3.873 4.788 . 0 0 "[ . 1 . 2]" 2
435 1 22 PHE QE 1 31 HIS HA . . 5.290 4.784 4.507 5.050 . 0 0 "[ . 1 . 2]" 2
436 1 22 PHE HZ 1 31 HIS HA . . 5.240 4.736 4.304 5.038 . 0 0 "[ . 1 . 2]" 2
437 1 29 PHE H 1 29 PHE QE . . 5.240 4.529 4.267 4.945 . 0 0 "[ . 1 . 2]" 2
438 1 31 HIS HE1 1 34 ILE MG . . 4.300 4.107 3.798 4.300 0.000 9 0 "[ . 1 . 2]" 2
439 1 31 HIS HE1 1 34 ILE HG12 . . 4.770 3.691 3.363 4.192 . 0 0 "[ . 1 . 2]" 2
440 1 17 GLU HB2 1 35 HIS HE1 . . 4.470 3.624 2.945 4.427 . 0 0 "[ . 1 . 2]" 2
441 1 20 LYS HD2 1 31 HIS HE1 . . 4.310 3.216 2.311 4.260 . 0 0 "[ . 1 . 2]" 2
442 1 34 ILE HG12 1 35 HIS HD2 . . 5.420 3.295 2.483 3.978 . 0 0 "[ . 1 . 2]" 2
443 1 32 GLN HB2 1 35 HIS HD2 . . 5.110 4.995 4.848 5.116 0.006 15 0 "[ . 1 . 2]" 2
444 1 32 GLN HB3 1 35 HIS HD2 . . 5.110 4.203 3.956 4.645 . 0 0 "[ . 1 . 2]" 2
445 1 18 CYS HA 1 35 HIS HE1 . . 4.670 3.927 3.228 4.661 . 0 0 "[ . 1 . 2]" 2
446 1 31 HIS HE1 1 35 HIS HD2 . . 5.500 4.851 4.297 5.498 . 0 0 "[ . 1 . 2]" 2
447 1 10 GLU H 1 10 GLU QB . . 3.630 2.490 2.251 3.185 . 0 0 "[ . 1 . 2]" 2
448 1 10 GLU H 1 10 GLU QG . . 4.530 3.486 1.885 4.141 . 0 0 "[ . 1 . 2]" 2
449 1 10 GLU QG 1 11 LYS H . . 4.970 3.860 1.961 4.883 . 0 0 "[ . 1 . 2]" 2
450 1 11 LYS H 1 11 LYS QB . . 3.630 2.303 2.160 2.674 . 0 0 "[ . 1 . 2]" 2
451 1 11 LYS H 1 11 LYS QG . . 4.220 3.364 2.413 3.946 . 0 0 "[ . 1 . 2]" 2
452 1 11 LYS HA 1 11 LYS QG . . 3.600 2.397 2.161 3.049 . 0 0 "[ . 1 . 2]" 2
453 1 11 LYS QB 1 12 PRO QD . . 3.660 2.258 1.976 2.624 . 0 0 "[ . 1 . 2]" 2
454 1 11 LYS QB 1 13 TYR H . . 4.050 2.573 2.390 2.849 . 0 0 "[ . 1 . 2]" 2
455 1 11 LYS QB 1 21 ALA HA . . 4.880 3.195 2.920 3.463 . 0 0 "[ . 1 . 2]" 2
456 1 11 LYS QB 1 21 ALA MB . . 3.240 2.000 1.886 2.484 . 0 0 "[ . 1 . 2]" 2
457 1 11 LYS QB 1 22 PHE H . . 3.640 2.426 2.212 2.820 . 0 0 "[ . 1 . 2]" 2
458 1 11 LYS QG 1 12 PRO QD . . 3.710 2.805 2.428 3.722 0.012 19 0 "[ . 1 . 2]" 2
459 1 11 LYS QG 1 22 PHE H . . 4.590 3.263 2.793 4.188 . 0 0 "[ . 1 . 2]" 2
460 1 11 LYS QG 1 23 THR H . . 5.340 3.225 2.431 4.298 . 0 0 "[ . 1 . 2]" 2
461 1 11 LYS QG 1 23 THR HA . . 3.750 2.708 2.066 3.751 0.001 14 0 "[ . 1 . 2]" 2
462 1 12 PRO QB 1 13 TYR H . . 3.530 3.220 3.024 3.464 . 0 0 "[ . 1 . 2]" 2
463 1 12 PRO QB 1 13 TYR QE . . 4.470 3.788 3.382 4.056 . 0 0 "[ . 1 . 2]" 2
464 1 12 PRO QG 1 13 TYR QD . . 3.810 2.207 1.993 2.422 . 0 0 "[ . 1 . 2]" 2
465 1 12 PRO QG 1 13 TYR QE . . 3.960 2.731 2.506 2.926 . 0 0 "[ . 1 . 2]" 2
466 1 12 PRO QG 1 23 THR HA . . 4.630 3.273 2.866 3.876 . 0 0 "[ . 1 . 2]" 2
467 1 13 TYR QE 1 25 ARG QB . . 4.210 2.812 2.077 4.139 . 0 0 "[ . 1 . 2]" 2
468 1 14 ARG H 1 14 ARG QG . . 4.680 4.214 3.890 4.363 . 0 0 "[ . 1 . 2]" 2
469 1 14 ARG H 1 14 ARG QD . . 5.340 4.603 3.753 5.256 . 0 0 "[ . 1 . 2]" 2
470 1 14 ARG QB 1 14 ARG QD . . 3.380 2.242 2.039 2.540 . 0 0 "[ . 1 . 2]" 2
471 1 14 ARG QG 1 15 CYS H . . 3.740 2.206 1.907 2.536 . 0 0 "[ . 1 . 2]" 2
472 1 14 ARG QG 1 19 GLY H . . 4.570 4.319 3.995 4.565 . 0 0 "[ . 1 . 2]" 2
473 1 14 ARG QG 1 19 GLY HA2 . . 4.120 2.876 2.596 3.048 . 0 0 "[ . 1 . 2]" 2
474 1 14 ARG QG 1 19 GLY HA3 . . 4.690 4.201 3.828 4.408 . 0 0 "[ . 1 . 2]" 2
475 1 14 ARG QD 1 15 CYS H . . 4.780 3.493 2.696 4.511 . 0 0 "[ . 1 . 2]" 2
476 1 14 ARG QD 1 19 GLY H . . 5.340 4.736 3.812 5.340 0.000 3 0 "[ . 1 . 2]" 2
477 1 14 ARG QD 1 19 GLY HA2 . . 4.750 2.912 1.984 3.643 . 0 0 "[ . 1 . 2]" 2
478 1 15 CYS H 1 20 LYS QB . . 4.720 3.438 2.936 3.647 . 0 0 "[ . 1 . 2]" 2
479 1 15 CYS HA 1 32 GLN QE . . 4.430 3.416 2.822 4.375 . 0 0 "[ . 1 . 2]" 2
480 1 15 CYS HB2 1 20 LYS QB . . 4.160 2.691 2.313 3.198 . 0 0 "[ . 1 . 2]" 2
481 1 17 GLU H 1 17 GLU QG . . 3.590 2.949 2.075 3.563 . 0 0 "[ . 1 . 2]" 2
482 1 17 GLU HA 1 17 GLU QG . . 3.680 2.628 2.222 3.039 . 0 0 "[ . 1 . 2]" 2
483 1 18 CYS H 1 18 CYS QB . . 3.370 2.898 2.816 2.993 . 0 0 "[ . 1 . 2]" 2
484 1 18 CYS QB 1 35 HIS HE1 . . 3.160 2.315 1.994 2.658 . 0 0 "[ . 1 . 2]" 2
485 1 19 GLY H 1 20 LYS QB . . 4.780 3.684 3.532 3.767 . 0 0 "[ . 1 . 2]" 2
486 1 20 LYS H 1 20 LYS QB . . 2.850 2.275 2.154 2.467 . 0 0 "[ . 1 . 2]" 2
487 1 20 LYS H 1 20 LYS QG . . 4.270 3.637 2.958 4.094 . 0 0 "[ . 1 . 2]" 2
488 1 20 LYS HA 1 20 LYS QG . . 3.350 2.279 2.126 2.564 . 0 0 "[ . 1 . 2]" 2
489 1 20 LYS HA 1 20 LYS QD . . 4.860 3.803 2.514 4.085 . 0 0 "[ . 1 . 2]" 2
490 1 20 LYS QB 1 21 ALA H . . 3.460 2.894 2.016 3.461 0.001 3 0 "[ . 1 . 2]" 2
491 1 20 LYS QB 1 22 PHE QD . . 4.700 3.572 3.212 3.882 . 0 0 "[ . 1 . 2]" 2
492 1 20 LYS QB 1 22 PHE HZ . . 4.050 3.016 2.381 3.354 . 0 0 "[ . 1 . 2]" 2
493 1 20 LYS QB 1 31 HIS HE1 . . 4.910 3.959 3.039 4.411 . 0 0 "[ . 1 . 2]" 2
494 1 20 LYS QG 1 21 ALA H . . 3.820 2.513 1.778 3.338 . 0 0 "[ . 1 . 2]" 2
495 1 20 LYS QG 1 22 PHE HZ . . 4.710 3.819 1.991 4.657 . 0 0 "[ . 1 . 2]" 2
496 1 20 LYS QD 1 22 PHE HZ . . 3.830 2.558 2.026 3.823 . 0 0 "[ . 1 . 2]" 2
497 1 20 LYS QD 1 31 HIS HE1 . . 3.600 2.849 2.262 3.552 . 0 0 "[ . 1 . 2]" 2
498 1 24 ASP QB 1 25 ARG H . . 3.660 2.995 2.098 3.648 . 0 0 "[ . 1 . 2]" 2
499 1 24 ASP QB 1 26 SER H . . 5.060 3.307 2.806 3.992 . 0 0 "[ . 1 . 2]" 2
500 1 24 ASP QB 1 27 ASN H . . 3.840 2.868 2.595 3.822 . 0 0 "[ . 1 . 2]" 2
501 1 25 ARG H 1 25 ARG QB . . 3.230 2.283 2.154 2.645 . 0 0 "[ . 1 . 2]" 2
502 1 25 ARG QB 1 26 SER H . . 4.330 2.497 2.216 3.423 . 0 0 "[ . 1 . 2]" 2
503 1 25 ARG QB 1 27 ASN H . . 5.340 4.764 4.497 5.295 . 0 0 "[ . 1 . 2]" 2
504 1 27 ASN H 1 27 ASN QD . . 4.150 3.725 2.168 4.150 . 0 0 "[ . 1 . 2]" 2
505 1 28 LEU HG 1 32 GLN QE . . 4.880 3.225 1.985 4.405 . 0 0 "[ . 1 . 2]" 2
506 1 28 LEU MD1 1 32 GLN QE . . 3.850 2.898 2.164 3.751 . 0 0 "[ . 1 . 2]" 2
507 1 28 LEU MD2 1 32 GLN QE . . 4.270 3.094 2.219 4.158 . 0 0 "[ . 1 . 2]" 2
508 1 29 PHE HA 1 32 GLN QB . . 3.660 2.654 2.516 2.797 . 0 0 "[ . 1 . 2]" 2
509 1 30 THR H 1 33 LYS QE . . 5.340 4.863 4.139 5.288 . 0 0 "[ . 1 . 2]" 2
510 1 30 THR MG 1 33 LYS QE . . 5.340 2.680 1.878 3.703 . 0 0 "[ . 1 . 2]" 2
511 1 31 HIS HD2 1 32 GLN QB . . 5.030 4.335 3.923 4.752 . 0 0 "[ . 1 . 2]" 2
512 1 31 HIS HD2 1 32 GLN QE . . 5.340 4.749 4.003 5.306 . 0 0 "[ . 1 . 2]" 2
513 1 32 GLN H 1 32 GLN QB . . 3.020 2.381 2.240 2.527 . 0 0 "[ . 1 . 2]" 2
514 1 32 GLN QB 1 33 LYS H . . 3.780 2.982 2.803 3.138 . 0 0 "[ . 1 . 2]" 2
515 1 32 GLN QB 1 35 HIS HD2 . . 4.500 3.991 3.806 4.313 . 0 0 "[ . 1 . 2]" 2
516 1 33 LYS H 1 33 LYS QG . . 3.040 2.344 1.928 2.494 . 0 0 "[ . 1 . 2]" 2
517 1 33 LYS H 1 33 LYS QE . . 5.310 4.213 3.757 4.655 . 0 0 "[ . 1 . 2]" 2
518 1 33 LYS HA 1 33 LYS QG . . 3.410 2.319 2.232 2.782 . 0 0 "[ . 1 . 2]" 2
519 1 38 GLU H 1 38 GLU QB . . 3.440 2.629 2.245 3.219 . 0 0 "[ . 1 . 2]" 2
520 1 38 GLU H 1 38 GLU QG . . 4.540 2.857 1.904 4.009 . 0 0 "[ . 1 . 2]" 2
521 1 38 GLU QB 1 39 LYS H . . 4.140 3.291 2.126 4.015 . 0 0 "[ . 1 . 2]" 2
522 1 39 LYS H 1 39 LYS QB . . 3.500 2.618 2.225 3.158 . 0 0 "[ . 1 . 2]" 2
523 1 39 LYS HA 1 40 PRO QD . . 2.990 2.021 1.961 2.276 . 0 0 "[ . 1 . 2]" 2
524 1 39 LYS QB 1 40 PRO QD . . 3.980 2.614 2.078 3.826 . 0 0 "[ . 1 . 2]" 2
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