NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
508150 |
2eoj   |
10218 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2eoj
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 5
_Distance_constraint_stats_list.Viol_total 0.065
_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 0.0006
_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 0.002 0.001 14 0 "[ . 1 . 2]"
1 18 CYS 0.001 0.001 2 0 "[ . 1 . 2]"
1 31 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 HIS 0.001 0.001 2 0 "[ . 1 . 2]"
2 1 ZN 0.003 0.001 14 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 15 CYS SG 2 1 ZN ZN . 2.190 2.390 2.297 2.190 2.389 0.000 6 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.388 3.274 3.511 0.001 14 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.267 2.194 2.364 . 0 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.429 3.288 3.511 0.001 2 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.012 1.903 2.099 . 0 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 2.048 1.900 2.101 0.001 2 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.785 3.567 3.960 0.000 9 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.471 3.326 3.719 . 0 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.607 3.347 3.720 . 0 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.435 3.326 3.704 . 0 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.599 3.370 3.717 . 0 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.191 3.001 3.570 . 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 482
_Distance_constraint_stats_list.Viol_count 27
_Distance_constraint_stats_list.Viol_total 0.407
_Distance_constraint_stats_list.Viol_max 0.003
_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 0.0008
_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 ASN 0.003 0.001 10 0 "[ . 1 . 2]"
1 12 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 TYR 0.001 0.001 13 0 "[ . 1 . 2]"
1 14 GLU 0.000 0.000 10 0 "[ . 1 . 2]"
1 15 CYS 0.001 0.000 10 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 14 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LYS 0.003 0.003 19 0 "[ . 1 . 2]"
1 21 VAL 0.003 0.001 10 0 "[ . 1 . 2]"
1 22 PHE 0.001 0.001 13 0 "[ . 1 . 2]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LYS 0.002 0.001 17 0 "[ . 1 . 2]"
1 26 ASP 0.003 0.002 17 0 "[ . 1 . 2]"
1 27 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LEU 0.004 0.001 17 0 "[ . 1 . 2]"
1 29 VAL 0.004 0.002 17 0 "[ . 1 . 2]"
1 30 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 GLN 0.001 0.000 8 0 "[ . 1 . 2]"
1 33 LYS 0.006 0.002 20 0 "[ . 1 . 2]"
1 34 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 HIS 0.000 0.000 14 0 "[ . 1 . 2]"
1 36 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 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 14 GLU HA 1 22 PHE H . . 4.120 3.660 3.210 3.999 . 0 0 "[ . 1 . 2]" 2
2 1 21 VAL MG1 1 22 PHE H . . 3.600 1.911 1.799 2.066 . 0 0 "[ . 1 . 2]" 2
3 1 13 TYR H 1 22 PHE H . . 4.260 4.157 3.888 4.261 0.001 13 0 "[ . 1 . 2]" 2
4 1 22 PHE H 1 22 PHE QD . . 3.390 2.885 2.496 3.308 . 0 0 "[ . 1 . 2]" 2
5 1 22 PHE H 1 22 PHE QE . . 5.300 4.994 4.671 5.241 . 0 0 "[ . 1 . 2]" 2
6 1 22 PHE H 1 22 PHE HB3 . . 4.100 3.868 3.777 3.940 . 0 0 "[ . 1 . 2]" 2
7 1 13 TYR HB2 1 22 PHE H . . 4.070 3.004 2.469 3.453 . 0 0 "[ . 1 . 2]" 2
8 1 22 PHE H 1 22 PHE HB2 . . 3.510 2.800 2.651 2.932 . 0 0 "[ . 1 . 2]" 2
9 1 21 VAL HB 1 22 PHE H . . 3.700 3.590 3.359 3.700 . 0 0 "[ . 1 . 2]" 2
10 1 24 ARG HB2 1 27 GLN HE22 . . 5.110 4.854 3.703 5.110 . 0 0 "[ . 1 . 2]" 2
11 1 28 LEU HA 1 32 GLN H . . 4.650 3.911 3.711 4.091 . 0 0 "[ . 1 . 2]" 2
12 1 31 HIS HD2 1 32 GLN H . . 4.440 3.361 2.807 3.955 . 0 0 "[ . 1 . 2]" 2
13 1 31 HIS HB3 1 32 GLN H . . 3.660 2.395 2.174 2.577 . 0 0 "[ . 1 . 2]" 2
14 1 32 GLN H 1 32 GLN HG3 . . 3.350 2.330 2.043 2.626 . 0 0 "[ . 1 . 2]" 2
15 1 32 GLN H 1 32 GLN HB2 . . 3.340 2.481 2.321 2.627 . 0 0 "[ . 1 . 2]" 2
16 1 32 GLN H 1 32 GLN HB3 . . 3.890 3.597 3.561 3.625 . 0 0 "[ . 1 . 2]" 2
17 1 28 LEU H 1 31 HIS H . . 5.500 4.836 4.667 4.926 . 0 0 "[ . 1 . 2]" 2
18 1 31 HIS H 1 32 GLN H . . 3.470 2.682 2.382 2.888 . 0 0 "[ . 1 . 2]" 2
19 1 30 SER QB 1 31 HIS H . . 3.500 2.857 2.463 3.500 . 0 0 "[ . 1 . 2]" 2
20 1 29 VAL HA 1 31 HIS H . . 4.780 4.205 3.835 4.592 . 0 0 "[ . 1 . 2]" 2
21 1 28 LEU HA 1 31 HIS H . . 3.940 3.470 3.339 3.640 . 0 0 "[ . 1 . 2]" 2
22 1 31 HIS H 1 31 HIS HB3 . . 3.000 2.348 2.222 2.493 . 0 0 "[ . 1 . 2]" 2
23 1 31 HIS H 1 31 HIS HB2 . . 3.200 2.802 2.588 3.052 . 0 0 "[ . 1 . 2]" 2
24 1 28 LEU MD1 1 31 HIS H . . 5.500 5.134 4.925 5.351 . 0 0 "[ . 1 . 2]" 2
25 1 29 VAL MG2 1 31 HIS H . . 5.500 5.223 5.034 5.461 . 0 0 "[ . 1 . 2]" 2
26 1 10 GLU H 1 10 GLU QG . . 4.530 3.279 2.115 4.159 . 0 0 "[ . 1 . 2]" 2
27 1 10 GLU HA 1 11 ASN H . . 3.560 2.253 2.139 2.797 . 0 0 "[ . 1 . 2]" 2
28 1 11 ASN H 1 11 ASN QB . . 3.870 2.585 2.188 3.066 . 0 0 "[ . 1 . 2]" 2
29 1 11 ASN H 1 12 PRO QD . . 4.780 4.056 3.257 4.376 . 0 0 "[ . 1 . 2]" 2
30 1 29 VAL H 1 30 SER H . . 3.470 2.912 2.696 3.070 . 0 0 "[ . 1 . 2]" 2
31 1 25 LYS HA 1 29 VAL H . . 4.390 4.072 3.920 4.234 . 0 0 "[ . 1 . 2]" 2
32 1 28 LEU HB3 1 29 VAL H . . 3.300 2.453 2.327 2.585 . 0 0 "[ . 1 . 2]" 2
33 1 28 LEU HB2 1 29 VAL H . . 3.870 3.777 3.687 3.871 0.001 17 0 "[ . 1 . 2]" 2
34 1 28 LEU H 1 29 VAL H . . 3.220 2.585 2.347 2.726 . 0 0 "[ . 1 . 2]" 2
35 1 26 ASP HA 1 29 VAL H . . 3.880 3.495 3.386 3.588 . 0 0 "[ . 1 . 2]" 2
36 1 29 VAL H 1 29 VAL HB . . 3.040 2.578 2.464 2.639 . 0 0 "[ . 1 . 2]" 2
37 1 28 LEU HG 1 29 VAL H . . 4.170 3.907 3.785 4.043 . 0 0 "[ . 1 . 2]" 2
38 1 29 VAL H 1 29 VAL MG2 . . 3.000 2.122 1.900 2.403 . 0 0 "[ . 1 . 2]" 2
39 1 22 PHE HB3 1 27 GLN H . . 4.880 4.529 4.171 4.771 . 0 0 "[ . 1 . 2]" 2
40 1 27 GLN H 1 28 LEU HB2 . . 5.300 5.008 4.860 5.100 . 0 0 "[ . 1 . 2]" 2
41 1 26 ASP H 1 27 GLN H . . 3.550 3.081 2.935 3.197 . 0 0 "[ . 1 . 2]" 2
42 1 24 ARG QD 1 27 GLN H . . 5.000 4.618 4.376 4.762 . 0 0 "[ . 1 . 2]" 2
43 1 25 LYS HA 1 27 GLN H . . 4.840 4.548 4.377 4.726 . 0 0 "[ . 1 . 2]" 2
44 1 26 ASP HB3 1 27 GLN H . . 4.660 2.935 2.160 3.942 . 0 0 "[ . 1 . 2]" 2
45 1 27 GLN H 1 27 GLN HB2 . . 3.310 2.616 2.527 2.732 . 0 0 "[ . 1 . 2]" 2
46 1 27 GLN H 1 27 GLN HG2 . . 3.820 2.453 2.116 3.328 . 0 0 "[ . 1 . 2]" 2
47 1 24 ARG HB3 1 27 GLN H . . 4.150 3.880 3.711 4.067 . 0 0 "[ . 1 . 2]" 2
48 1 24 ARG HB2 1 27 GLN H . . 3.450 2.980 2.821 3.112 . 0 0 "[ . 1 . 2]" 2
49 1 32 GLN H 1 34 THR H . . 4.990 4.572 4.177 4.852 . 0 0 "[ . 1 . 2]" 2
50 1 31 HIS HA 1 34 THR H . . 4.560 3.739 3.450 4.137 . 0 0 "[ . 1 . 2]" 2
51 1 34 THR H 1 34 THR HB . . 3.950 2.969 2.389 3.745 . 0 0 "[ . 1 . 2]" 2
52 1 32 GLN HA 1 34 THR H . . 4.350 4.054 3.272 4.348 . 0 0 "[ . 1 . 2]" 2
53 1 33 LYS HB2 1 34 THR H . . 3.960 2.721 2.375 3.814 . 0 0 "[ . 1 . 2]" 2
54 1 34 THR H 1 34 THR MG . . 3.280 2.254 1.990 2.496 . 0 0 "[ . 1 . 2]" 2
55 1 13 TYR H 1 28 LEU MD1 . . 5.500 5.017 4.523 5.299 . 0 0 "[ . 1 . 2]" 2
56 1 13 TYR H 1 28 LEU MD2 . . 5.500 5.277 4.713 5.500 0.000 8 0 "[ . 1 . 2]" 2
57 1 13 TYR H 1 13 TYR QD . . 3.600 3.235 2.856 3.517 . 0 0 "[ . 1 . 2]" 2
58 1 12 PRO HA 1 13 TYR H . . 3.530 3.388 3.292 3.522 . 0 0 "[ . 1 . 2]" 2
59 1 12 PRO QD 1 13 TYR H . . 3.900 2.781 2.603 2.959 . 0 0 "[ . 1 . 2]" 2
60 1 13 TYR H 1 13 TYR HB2 . . 3.270 2.838 2.769 2.926 . 0 0 "[ . 1 . 2]" 2
61 1 13 TYR H 1 21 VAL MG1 . . 4.730 3.577 3.355 3.835 . 0 0 "[ . 1 . 2]" 2
62 1 13 TYR H 1 13 TYR QE . . 5.030 4.797 4.623 4.991 . 0 0 "[ . 1 . 2]" 2
63 1 11 ASN QB 1 13 TYR H . . 4.580 2.637 2.182 3.451 . 0 0 "[ . 1 . 2]" 2
64 1 12 PRO HB2 1 13 TYR H . . 4.620 3.775 3.346 3.973 . 0 0 "[ . 1 . 2]" 2
65 1 35 HIS H 1 36 SER H . . 4.610 3.941 1.920 4.602 . 0 0 "[ . 1 . 2]" 2
66 1 35 HIS H 1 35 HIS HD2 . . 4.300 3.665 2.751 4.300 . 0 0 "[ . 1 . 2]" 2
67 1 34 THR HB 1 35 HIS H . . 4.750 4.088 3.543 4.606 . 0 0 "[ . 1 . 2]" 2
68 1 32 GLN HA 1 35 HIS H . . 4.100 3.597 3.279 4.000 . 0 0 "[ . 1 . 2]" 2
69 1 35 HIS H 1 35 HIS HB3 . . 3.770 3.625 3.553 3.688 . 0 0 "[ . 1 . 2]" 2
70 1 35 HIS H 1 35 HIS HB2 . . 3.770 2.517 2.276 2.641 . 0 0 "[ . 1 . 2]" 2
71 1 34 THR H 1 35 HIS H . . 3.310 2.788 2.028 2.992 . 0 0 "[ . 1 . 2]" 2
72 1 33 LYS HA 1 35 HIS H . . 4.320 3.915 3.642 4.316 . 0 0 "[ . 1 . 2]" 2
73 1 34 THR MG 1 35 HIS H . . 4.560 3.161 1.953 3.910 . 0 0 "[ . 1 . 2]" 2
74 1 33 LYS H 1 34 THR H . . 3.390 2.823 2.465 3.071 . 0 0 "[ . 1 . 2]" 2
75 1 32 GLN H 1 33 LYS H . . 3.430 2.824 2.517 3.088 . 0 0 "[ . 1 . 2]" 2
76 1 32 GLN HG3 1 33 LYS H . . 4.780 4.566 4.309 4.779 . 0 0 "[ . 1 . 2]" 2
77 1 32 GLN HB2 1 33 LYS H . . 4.070 2.946 2.461 3.230 . 0 0 "[ . 1 . 2]" 2
78 1 32 GLN HB3 1 33 LYS H . . 4.440 3.773 3.367 4.052 . 0 0 "[ . 1 . 2]" 2
79 1 33 LYS H 1 33 LYS HB2 . . 3.070 2.442 2.207 2.788 . 0 0 "[ . 1 . 2]" 2
80 1 33 LYS H 1 33 LYS HG2 . . 3.950 3.134 1.952 3.950 . 0 0 "[ . 1 . 2]" 2
81 1 33 LYS H 1 33 LYS HG3 . . 3.950 2.749 2.052 3.529 . 0 0 "[ . 1 . 2]" 2
82 1 33 LYS H 1 34 THR MG . . 4.800 4.173 3.380 4.547 . 0 0 "[ . 1 . 2]" 2
83 1 15 CYS H 1 19 GLY H . . 5.500 4.843 4.412 5.275 . 0 0 "[ . 1 . 2]" 2
84 1 15 CYS H 1 22 PHE QD . . 5.000 3.488 2.985 4.103 . 0 0 "[ . 1 . 2]" 2
85 1 14 GLU HA 1 15 CYS H . . 2.880 2.166 2.139 2.225 . 0 0 "[ . 1 . 2]" 2
86 1 14 GLU HB3 1 15 CYS H . . 4.670 4.286 4.018 4.533 . 0 0 "[ . 1 . 2]" 2
87 1 15 CYS H 1 21 VAL MG2 . . 4.460 4.097 3.749 4.438 . 0 0 "[ . 1 . 2]" 2
88 1 24 ARG H 1 24 ARG QD . . 5.020 4.009 2.183 4.681 . 0 0 "[ . 1 . 2]" 2
89 1 24 ARG H 1 27 GLN H . . 4.000 3.962 3.914 3.999 . 0 0 "[ . 1 . 2]" 2
90 1 23 SER H 1 24 ARG H . . 4.160 2.303 2.054 2.628 . 0 0 "[ . 1 . 2]" 2
91 1 23 SER HB2 1 24 ARG H . . 4.610 3.188 2.423 4.261 . 0 0 "[ . 1 . 2]" 2
92 1 23 SER HB3 1 24 ARG H . . 4.610 3.348 2.411 4.151 . 0 0 "[ . 1 . 2]" 2
93 1 22 PHE HB3 1 24 ARG H . . 3.500 2.979 2.322 3.142 . 0 0 "[ . 1 . 2]" 2
94 1 22 PHE HB2 1 24 ARG H . . 4.220 4.035 3.319 4.201 . 0 0 "[ . 1 . 2]" 2
95 1 24 ARG H 1 27 GLN HB2 . . 3.670 3.096 2.932 3.245 . 0 0 "[ . 1 . 2]" 2
96 1 24 ARG H 1 24 ARG HB3 . . 4.010 3.795 3.753 3.956 . 0 0 "[ . 1 . 2]" 2
97 1 24 ARG H 1 24 ARG HB2 . . 3.440 2.684 2.611 2.962 . 0 0 "[ . 1 . 2]" 2
98 1 21 VAL H 1 21 VAL HB . . 3.420 2.707 2.561 2.925 . 0 0 "[ . 1 . 2]" 2
99 1 20 LYS QD 1 21 VAL H . . 5.500 4.233 2.787 5.385 . 0 0 "[ . 1 . 2]" 2
100 1 21 VAL H 1 21 VAL MG2 . . 3.170 2.532 2.167 2.933 . 0 0 "[ . 1 . 2]" 2
101 1 22 PHE HB3 1 23 SER H . . 4.780 2.345 2.079 3.003 . 0 0 "[ . 1 . 2]" 2
102 1 13 TYR QE 1 25 LYS H . . 4.350 2.888 2.622 3.238 . 0 0 "[ . 1 . 2]" 2
103 1 24 ARG HB3 1 25 LYS H . . 3.920 3.178 2.875 3.333 . 0 0 "[ . 1 . 2]" 2
104 1 25 LYS H 1 25 LYS HB3 . . 3.380 2.744 2.475 3.040 . 0 0 "[ . 1 . 2]" 2
105 1 25 LYS H 1 25 LYS HB2 . . 3.470 2.392 2.188 2.595 . 0 0 "[ . 1 . 2]" 2
106 1 13 TYR QD 1 25 LYS H . . 4.500 3.585 3.081 3.914 . 0 0 "[ . 1 . 2]" 2
107 1 24 ARG HB3 1 26 ASP H . . 3.970 3.130 3.015 3.222 . 0 0 "[ . 1 . 2]" 2
108 1 25 LYS HB3 1 26 ASP H . . 3.640 2.434 2.316 2.588 . 0 0 "[ . 1 . 2]" 2
109 1 17 GLU H 1 18 CYS H . . 3.230 2.649 1.914 3.192 . 0 0 "[ . 1 . 2]" 2
110 1 18 CYS H 1 19 GLY H . . 2.910 2.087 1.922 2.188 . 0 0 "[ . 1 . 2]" 2
111 1 18 CYS H 1 19 GLY HA3 . . 5.090 4.711 4.534 4.852 . 0 0 "[ . 1 . 2]" 2
112 1 18 CYS H 1 19 GLY HA2 . . 5.090 4.240 4.008 4.415 . 0 0 "[ . 1 . 2]" 2
113 1 15 CYS HB3 1 18 CYS H . . 4.160 3.667 3.284 4.157 . 0 0 "[ . 1 . 2]" 2
114 1 18 CYS H 1 18 CYS HB3 . . 3.700 2.992 2.841 3.172 . 0 0 "[ . 1 . 2]" 2
115 1 17 GLU QB 1 18 CYS H . . 3.320 2.375 2.030 2.639 . 0 0 "[ . 1 . 2]" 2
116 1 14 GLU H 1 15 CYS H . . 4.900 4.148 3.811 4.383 . 0 0 "[ . 1 . 2]" 2
117 1 13 TYR HA 1 14 GLU H . . 3.090 2.242 2.142 2.685 . 0 0 "[ . 1 . 2]" 2
118 1 13 TYR HB2 1 14 GLU H . . 4.570 4.338 4.230 4.402 . 0 0 "[ . 1 . 2]" 2
119 1 14 GLU H 1 14 GLU HB3 . . 3.730 2.715 2.515 3.005 . 0 0 "[ . 1 . 2]" 2
120 1 14 GLU H 1 28 LEU MD1 . . 4.270 3.543 3.115 3.901 . 0 0 "[ . 1 . 2]" 2
121 1 13 TYR QD 1 14 GLU H . . 4.660 4.558 4.400 4.652 . 0 0 "[ . 1 . 2]" 2
122 1 28 LEU H 1 30 SER H . . 4.470 4.303 4.008 4.461 . 0 0 "[ . 1 . 2]" 2
123 1 30 SER H 1 30 SER QB . . 3.100 2.288 2.155 2.547 . 0 0 "[ . 1 . 2]" 2
124 1 29 VAL HB 1 30 SER H . . 3.340 2.368 2.197 2.592 . 0 0 "[ . 1 . 2]" 2
125 1 29 VAL MG2 1 30 SER H . . 4.120 3.761 3.668 3.890 . 0 0 "[ . 1 . 2]" 2
126 1 29 VAL MG1 1 30 SER H . . 4.000 3.209 3.026 3.406 . 0 0 "[ . 1 . 2]" 2
127 1 17 GLU QB 1 19 GLY H . . 4.560 4.171 3.952 4.355 . 0 0 "[ . 1 . 2]" 2
128 1 19 GLY H 1 20 LYS H . . 3.260 2.143 1.866 2.580 . 0 0 "[ . 1 . 2]" 2
129 1 16 CYS HA 1 19 GLY H . . 4.910 4.351 3.820 4.889 . 0 0 "[ . 1 . 2]" 2
130 1 15 CYS HB3 1 19 GLY H . . 3.790 2.891 2.551 3.269 . 0 0 "[ . 1 . 2]" 2
131 1 17 GLU H 1 19 GLY H . . 4.310 3.869 3.108 4.309 . 0 0 "[ . 1 . 2]" 2
132 1 16 CYS H 1 17 GLU H . . 4.530 2.664 1.987 3.297 . 0 0 "[ . 1 . 2]" 2
133 1 15 CYS HA 1 17 GLU H . . 4.570 3.693 3.326 3.962 . 0 0 "[ . 1 . 2]" 2
134 1 15 CYS HB3 1 17 GLU H . . 4.750 4.251 3.466 4.743 . 0 0 "[ . 1 . 2]" 2
135 1 16 CYS QB 1 17 GLU H . . 4.310 3.288 2.620 3.949 . 0 0 "[ . 1 . 2]" 2
136 1 15 CYS HB2 1 17 GLU H . . 5.210 4.765 4.354 5.148 . 0 0 "[ . 1 . 2]" 2
137 1 17 GLU H 1 17 GLU HG2 . . 4.310 3.182 2.017 4.146 . 0 0 "[ . 1 . 2]" 2
138 1 17 GLU H 1 17 GLU HG3 . . 4.310 3.374 2.080 4.245 . 0 0 "[ . 1 . 2]" 2
139 1 17 GLU H 1 17 GLU QB . . 3.040 2.486 2.216 2.742 . 0 0 "[ . 1 . 2]" 2
140 1 15 CYS H 1 20 LYS H . . 4.540 3.375 2.752 3.954 . 0 0 "[ . 1 . 2]" 2
141 1 20 LYS H 1 20 LYS HG2 . . 4.710 4.116 3.067 4.663 . 0 0 "[ . 1 . 2]" 2
142 1 20 LYS H 1 20 LYS HB2 . . 3.810 2.483 2.204 2.758 . 0 0 "[ . 1 . 2]" 2
143 1 20 LYS H 1 20 LYS HB3 . . 3.810 3.404 2.792 3.773 . 0 0 "[ . 1 . 2]" 2
144 1 15 CYS HA 1 32 GLN HE22 . . 5.180 4.456 3.661 5.174 . 0 0 "[ . 1 . 2]" 2
145 1 27 GLN HB2 1 28 LEU H . . 3.600 2.840 2.661 3.179 . 0 0 "[ . 1 . 2]" 2
146 1 28 LEU H 1 28 LEU HB3 . . 3.070 2.512 2.477 2.562 . 0 0 "[ . 1 . 2]" 2
147 1 28 LEU H 1 28 LEU HB2 . . 3.360 2.537 2.455 2.676 . 0 0 "[ . 1 . 2]" 2
148 1 28 LEU H 1 28 LEU MD1 . . 4.860 4.143 4.077 4.251 . 0 0 "[ . 1 . 2]" 2
149 1 28 LEU H 1 29 VAL MG2 . . 5.390 4.014 3.828 4.224 . 0 0 "[ . 1 . 2]" 2
150 1 25 LYS HA 1 28 LEU H . . 3.890 3.256 3.182 3.331 . 0 0 "[ . 1 . 2]" 2
151 1 22 PHE HB2 1 28 LEU H . . 4.480 3.885 3.621 4.244 . 0 0 "[ . 1 . 2]" 2
152 1 15 CYS HA 1 32 GLN HE21 . . 5.180 3.207 2.491 4.139 . 0 0 "[ . 1 . 2]" 2
153 1 28 LEU MD1 1 32 GLN HE21 . . 4.270 3.031 2.548 3.710 . 0 0 "[ . 1 . 2]" 2
154 1 14 GLU H 1 14 GLU HB2 . . 3.730 3.097 2.582 3.390 . 0 0 "[ . 1 . 2]" 2
155 1 15 CYS H 1 21 VAL HA . . 4.070 3.157 2.976 3.318 . 0 0 "[ . 1 . 2]" 2
156 1 14 GLU HG3 1 15 CYS H . . 4.490 3.739 2.777 4.490 0.000 10 0 "[ . 1 . 2]" 2
157 1 22 PHE HA 1 23 SER H . . 3.270 2.453 2.205 2.572 . 0 0 "[ . 1 . 2]" 2
158 1 24 ARG H 1 24 ARG QG . . 3.610 2.875 2.750 3.410 . 0 0 "[ . 1 . 2]" 2
159 1 26 ASP H 1 26 ASP HB3 . . 4.050 3.114 2.305 3.603 . 0 0 "[ . 1 . 2]" 2
160 1 27 GLN H 1 27 GLN HG3 . . 3.820 3.044 1.914 3.729 . 0 0 "[ . 1 . 2]" 2
161 1 29 VAL H 1 29 VAL MG1 . . 3.850 3.765 3.753 3.775 . 0 0 "[ . 1 . 2]" 2
162 1 29 VAL H 1 31 HIS H . . 5.110 4.108 3.851 4.383 . 0 0 "[ . 1 . 2]" 2
163 1 28 LEU MD1 1 32 GLN HE22 . . 4.270 4.101 3.478 4.270 0.000 17 0 "[ . 1 . 2]" 2
164 1 15 CYS HA 1 28 LEU MD1 . . 3.380 2.774 2.317 3.176 . 0 0 "[ . 1 . 2]" 2
165 1 15 CYS H 1 28 LEU MD1 . . 4.100 2.667 2.141 3.151 . 0 0 "[ . 1 . 2]" 2
166 1 28 LEU MD1 1 32 GLN H . . 4.450 4.386 4.200 4.450 0.000 8 0 "[ . 1 . 2]" 2
167 1 28 LEU MD1 1 31 HIS HD2 . . 3.390 3.133 2.597 3.338 . 0 0 "[ . 1 . 2]" 2
168 1 14 GLU HA 1 28 LEU MD1 . . 4.670 3.278 2.826 3.653 . 0 0 "[ . 1 . 2]" 2
169 1 28 LEU MD1 1 31 HIS HB3 . . 4.090 3.631 3.329 3.828 . 0 0 "[ . 1 . 2]" 2
170 1 15 CYS HB2 1 28 LEU MD1 . . 3.160 2.441 2.081 2.870 . 0 0 "[ . 1 . 2]" 2
171 1 15 CYS H 1 21 VAL MG1 . . 4.770 4.707 4.592 4.770 0.000 11 0 "[ . 1 . 2]" 2
172 1 14 GLU HA 1 21 VAL MG1 . . 3.720 3.145 2.969 3.336 . 0 0 "[ . 1 . 2]" 2
173 1 29 VAL MG1 1 33 LYS HG2 . . 4.770 3.692 3.053 4.190 . 0 0 "[ . 1 . 2]" 2
174 1 29 VAL MG1 1 33 LYS HG3 . . 4.770 3.284 2.173 4.441 . 0 0 "[ . 1 . 2]" 2
175 1 33 LYS HB3 1 34 THR MG . . 5.490 4.846 3.923 5.432 . 0 0 "[ . 1 . 2]" 2
176 1 33 LYS HB2 1 34 THR MG . . 5.500 4.047 3.173 4.803 . 0 0 "[ . 1 . 2]" 2
177 1 29 VAL MG1 1 30 SER HA . . 3.900 3.316 3.128 3.479 . 0 0 "[ . 1 . 2]" 2
178 1 21 VAL MG2 1 22 PHE H . . 4.610 3.888 3.823 4.025 . 0 0 "[ . 1 . 2]" 2
179 1 14 GLU HA 1 21 VAL MG2 . . 4.240 3.112 2.710 3.546 . 0 0 "[ . 1 . 2]" 2
180 1 11 ASN QB 1 21 VAL MG2 . . 3.940 3.233 2.451 3.940 . 0 0 "[ . 1 . 2]" 2
181 1 14 GLU HG2 1 21 VAL MG2 . . 4.150 3.398 2.261 4.098 . 0 0 "[ . 1 . 2]" 2
182 1 24 ARG HB3 1 24 ARG QD . . 3.790 2.637 2.248 3.239 . 0 0 "[ . 1 . 2]" 2
183 1 24 ARG QD 1 27 GLN HG3 . . 4.980 4.060 3.250 4.898 . 0 0 "[ . 1 . 2]" 2
184 1 22 PHE HB3 1 28 LEU H . . 4.340 3.737 3.329 4.152 . 0 0 "[ . 1 . 2]" 2
185 1 22 PHE HB3 1 28 LEU HB2 . . 4.490 3.605 3.328 3.850 . 0 0 "[ . 1 . 2]" 2
186 1 13 TYR HB2 1 22 PHE HB3 . . 4.250 4.032 3.803 4.237 . 0 0 "[ . 1 . 2]" 2
187 1 22 PHE HB2 1 27 GLN HB2 . . 4.120 3.698 3.392 3.971 . 0 0 "[ . 1 . 2]" 2
188 1 22 PHE HB2 1 28 LEU HB2 . . 4.060 2.575 2.300 2.737 . 0 0 "[ . 1 . 2]" 2
189 1 22 PHE HB2 1 28 LEU MD1 . . 4.470 2.789 2.434 3.112 . 0 0 "[ . 1 . 2]" 2
190 1 22 PHE HB3 1 27 GLN HB2 . . 3.510 2.308 2.068 2.532 . 0 0 "[ . 1 . 2]" 2
191 1 22 PHE HB3 1 27 GLN HB3 . . 3.760 3.462 3.219 3.626 . 0 0 "[ . 1 . 2]" 2
192 1 22 PHE HB3 1 28 LEU MD1 . . 4.950 4.120 3.852 4.395 . 0 0 "[ . 1 . 2]" 2
193 1 13 TYR HB2 1 22 PHE HB2 . . 3.590 2.584 2.303 2.875 . 0 0 "[ . 1 . 2]" 2
194 1 22 PHE HB2 1 28 LEU HB3 . . 4.440 4.271 3.964 4.436 . 0 0 "[ . 1 . 2]" 2
195 1 29 VAL HA 1 32 GLN H . . 4.210 3.646 3.390 3.940 . 0 0 "[ . 1 . 2]" 2
196 1 29 VAL HA 1 29 VAL MG1 . . 3.260 2.424 2.309 2.487 . 0 0 "[ . 1 . 2]" 2
197 1 28 LEU H 1 29 VAL HA . . 5.500 5.191 5.000 5.297 . 0 0 "[ . 1 . 2]" 2
198 1 26 ASP HA 1 29 VAL HA . . 5.500 5.490 5.437 5.502 0.002 17 0 "[ . 1 . 2]" 2
199 1 29 VAL HA 1 32 GLN HB3 . . 4.640 4.445 4.254 4.623 . 0 0 "[ . 1 . 2]" 2
200 1 28 LEU HG 1 29 VAL HA . . 4.130 3.983 3.895 4.105 . 0 0 "[ . 1 . 2]" 2
201 1 13 TYR QE 1 25 LYS HE2 . . 5.290 4.452 2.294 5.254 . 0 0 "[ . 1 . 2]" 2
202 1 30 SER HA 1 33 LYS QE . . 4.410 3.212 1.806 4.409 . 0 0 "[ . 1 . 2]" 2
203 1 29 VAL MG1 1 33 LYS QE . . 3.950 3.291 2.211 3.938 . 0 0 "[ . 1 . 2]" 2
204 1 22 PHE QD 1 28 LEU HB3 . . 4.980 4.715 4.441 4.906 . 0 0 "[ . 1 . 2]" 2
205 1 28 LEU HB3 1 28 LEU MD2 . . 3.280 2.111 1.982 2.195 . 0 0 "[ . 1 . 2]" 2
206 1 13 TYR HB3 1 28 LEU HB2 . . 3.630 2.640 2.021 2.935 . 0 0 "[ . 1 . 2]" 2
207 1 28 LEU HB2 1 28 LEU MD1 . . 3.380 2.096 2.044 2.168 . 0 0 "[ . 1 . 2]" 2
208 1 23 SER HB2 1 24 ARG QG . . 4.280 3.426 2.769 4.277 . 0 0 "[ . 1 . 2]" 2
209 1 23 SER HB3 1 24 ARG QG . . 4.280 3.134 2.478 4.259 . 0 0 "[ . 1 . 2]" 2
210 1 33 LYS HB3 1 34 THR HA . . 5.180 4.328 4.055 4.614 . 0 0 "[ . 1 . 2]" 2
211 1 33 LYS HB2 1 34 THR HA . . 5.500 4.467 4.032 4.858 . 0 0 "[ . 1 . 2]" 2
212 1 34 THR HA 1 34 THR MG . . 3.300 2.906 2.263 3.206 . 0 0 "[ . 1 . 2]" 2
213 1 12 PRO HA 1 13 TYR QD . . 4.980 4.936 4.801 4.979 . 0 0 "[ . 1 . 2]" 2
214 1 12 PRO HA 1 13 TYR HA . . 4.550 4.512 4.475 4.548 . 0 0 "[ . 1 . 2]" 2
215 1 11 ASN QB 1 21 VAL HB . . 4.280 4.238 4.035 4.281 0.001 10 0 "[ . 1 . 2]" 2
216 1 11 ASN QB 1 21 VAL MG1 . . 3.810 1.831 1.739 1.924 . 0 0 "[ . 1 . 2]" 2
217 1 26 ASP H 1 26 ASP HB2 . . 4.050 2.626 2.197 3.594 . 0 0 "[ . 1 . 2]" 2
218 1 26 ASP HB2 1 27 GLN H . . 4.660 3.021 2.103 3.824 . 0 0 "[ . 1 . 2]" 2
219 1 11 ASN QB 1 13 TYR QD . . 5.500 4.411 3.342 5.499 . 0 0 "[ . 1 . 2]" 2
220 1 13 TYR HB3 1 14 GLU H . . 4.690 3.915 3.587 4.489 . 0 0 "[ . 1 . 2]" 2
221 1 13 TYR HB3 1 22 PHE H . . 4.590 4.243 3.796 4.531 . 0 0 "[ . 1 . 2]" 2
222 1 13 TYR HB3 1 22 PHE QD . . 4.730 4.032 3.478 4.453 . 0 0 "[ . 1 . 2]" 2
223 1 13 TYR HB3 1 22 PHE HB3 . . 4.950 4.665 3.938 4.947 . 0 0 "[ . 1 . 2]" 2
224 1 13 TYR HB3 1 22 PHE HB2 . . 3.840 3.111 2.558 3.373 . 0 0 "[ . 1 . 2]" 2
225 1 13 TYR HB3 1 28 LEU HB3 . . 4.270 3.491 3.055 3.711 . 0 0 "[ . 1 . 2]" 2
226 1 13 TYR HB3 1 28 LEU MD1 . . 3.800 2.492 2.189 2.911 . 0 0 "[ . 1 . 2]" 2
227 1 13 TYR HB2 1 28 LEU HB3 . . 5.080 4.833 4.636 5.073 . 0 0 "[ . 1 . 2]" 2
228 1 13 TYR HB2 1 28 LEU HB2 . . 3.980 3.573 3.297 3.828 . 0 0 "[ . 1 . 2]" 2
229 1 13 TYR HB2 1 28 LEU MD1 . . 3.820 3.230 2.882 3.655 . 0 0 "[ . 1 . 2]" 2
230 1 13 TYR HB2 1 28 LEU MD2 . . 4.360 3.861 3.623 4.171 . 0 0 "[ . 1 . 2]" 2
231 1 30 SER HA 1 33 LYS H . . 4.590 3.876 3.494 4.091 . 0 0 "[ . 1 . 2]" 2
232 1 30 SER HA 1 33 LYS HB2 . . 4.290 3.461 2.381 4.065 . 0 0 "[ . 1 . 2]" 2
233 1 30 SER HA 1 33 LYS HG2 . . 4.780 3.922 2.418 4.734 . 0 0 "[ . 1 . 2]" 2
234 1 30 SER HA 1 33 LYS HG3 . . 4.780 2.804 2.000 3.617 . 0 0 "[ . 1 . 2]" 2
235 1 31 HIS HD2 1 32 GLN HA . . 3.900 3.549 2.973 3.896 . 0 0 "[ . 1 . 2]" 2
236 1 32 GLN HA 1 35 HIS HD2 . . 3.360 2.139 2.005 2.314 . 0 0 "[ . 1 . 2]" 2
237 1 32 GLN HA 1 32 GLN HG2 . . 3.380 2.417 2.260 2.642 . 0 0 "[ . 1 . 2]" 2
238 1 28 LEU MD1 1 32 GLN HA . . 5.470 5.318 5.058 5.434 . 0 0 "[ . 1 . 2]" 2
239 1 14 GLU H 1 14 GLU HG2 . . 5.040 4.517 4.130 4.707 . 0 0 "[ . 1 . 2]" 2
240 1 14 GLU HG2 1 15 CYS H . . 4.490 3.450 2.308 4.487 . 0 0 "[ . 1 . 2]" 2
241 1 14 GLU HA 1 14 GLU HG2 . . 4.230 3.009 2.375 3.881 . 0 0 "[ . 1 . 2]" 2
242 1 14 GLU H 1 14 GLU HG3 . . 5.040 4.721 4.266 5.001 . 0 0 "[ . 1 . 2]" 2
243 1 14 GLU HA 1 14 GLU HG3 . . 4.230 2.778 2.290 3.609 . 0 0 "[ . 1 . 2]" 2
244 1 14 GLU HG3 1 21 VAL MG2 . . 4.150 2.370 1.813 3.925 . 0 0 "[ . 1 . 2]" 2
245 1 25 LYS HA 1 26 ASP HA . . 5.040 4.927 4.885 4.952 . 0 0 "[ . 1 . 2]" 2
246 1 32 GLN HG3 1 35 HIS HD2 . . 4.830 4.615 4.338 4.817 . 0 0 "[ . 1 . 2]" 2
247 1 29 VAL HA 1 32 GLN HG3 . . 4.140 3.635 3.231 3.964 . 0 0 "[ . 1 . 2]" 2
248 1 28 LEU MD1 1 32 GLN HG3 . . 3.890 3.374 3.131 3.546 . 0 0 "[ . 1 . 2]" 2
249 1 13 TYR QD 1 25 LYS HA . . 3.880 3.127 2.672 3.404 . 0 0 "[ . 1 . 2]" 2
250 1 13 TYR QE 1 25 LYS HA . . 4.710 3.767 3.447 4.127 . 0 0 "[ . 1 . 2]" 2
251 1 25 LYS HA 1 25 LYS HG3 . . 4.180 2.695 2.270 3.234 . 0 0 "[ . 1 . 2]" 2
252 1 25 LYS HA 1 28 LEU MD1 . . 4.370 4.365 4.347 4.371 0.001 17 0 "[ . 1 . 2]" 2
253 1 31 HIS HD2 1 32 GLN HG3 . . 4.220 3.403 2.555 4.044 . 0 0 "[ . 1 . 2]" 2
254 1 31 HIS HD2 1 32 GLN HG2 . . 4.400 3.509 2.977 4.109 . 0 0 "[ . 1 . 2]" 2
255 1 32 GLN H 1 32 GLN HG2 . . 4.020 3.350 3.117 3.518 . 0 0 "[ . 1 . 2]" 2
256 1 28 LEU HG 1 32 GLN HG2 . . 4.360 3.550 3.231 3.813 . 0 0 "[ . 1 . 2]" 2
257 1 28 LEU MD1 1 32 GLN HG2 . . 4.190 3.991 3.805 4.158 . 0 0 "[ . 1 . 2]" 2
258 1 31 HIS HA 1 33 LYS H . . 4.900 3.907 3.621 4.351 . 0 0 "[ . 1 . 2]" 2
259 1 31 HIS HA 1 34 THR MG . . 3.550 3.064 2.374 3.549 . 0 0 "[ . 1 . 2]" 2
260 1 24 ARG HB2 1 27 GLN HE21 . . 5.110 3.410 2.106 4.916 . 0 0 "[ . 1 . 2]" 2
261 1 24 ARG HB2 1 27 GLN HB2 . . 4.620 3.947 3.576 4.261 . 0 0 "[ . 1 . 2]" 2
262 1 33 LYS HA 1 33 LYS HG2 . . 3.780 2.543 2.224 3.115 . 0 0 "[ . 1 . 2]" 2
263 1 33 LYS HA 1 33 LYS HG3 . . 3.780 3.215 2.704 3.782 0.002 20 0 "[ . 1 . 2]" 2
264 1 32 GLN HB3 1 33 LYS HA . . 4.900 4.425 4.179 4.614 . 0 0 "[ . 1 . 2]" 2
265 1 17 GLU HA 1 17 GLU HG2 . . 4.210 2.942 2.475 3.658 . 0 0 "[ . 1 . 2]" 2
266 1 17 GLU HA 1 17 GLU HG3 . . 4.210 3.249 2.292 3.812 . 0 0 "[ . 1 . 2]" 2
267 1 20 LYS HA 1 21 VAL H . . 2.750 2.296 2.141 2.610 . 0 0 "[ . 1 . 2]" 2
268 1 20 LYS HA 1 20 LYS HG2 . . 3.790 2.563 2.280 3.078 . 0 0 "[ . 1 . 2]" 2
269 1 20 LYS HA 1 21 VAL MG2 . . 3.860 3.377 3.040 3.636 . 0 0 "[ . 1 . 2]" 2
270 1 20 LYS HA 1 21 VAL HB . . 4.810 4.723 4.635 4.810 . 0 0 "[ . 1 . 2]" 2
271 1 28 LEU HA 1 31 HIS HB3 . . 3.330 2.617 2.366 2.795 . 0 0 "[ . 1 . 2]" 2
272 1 28 LEU HA 1 32 GLN HG3 . . 4.850 4.065 3.822 4.269 . 0 0 "[ . 1 . 2]" 2
273 1 22 PHE HB2 1 28 LEU HA . . 4.680 3.890 3.632 4.097 . 0 0 "[ . 1 . 2]" 2
274 1 28 LEU HA 1 28 LEU HG . . 4.020 2.793 2.742 2.840 . 0 0 "[ . 1 . 2]" 2
275 1 28 LEU HA 1 28 LEU MD1 . . 3.130 2.537 2.446 2.606 . 0 0 "[ . 1 . 2]" 2
276 1 24 ARG H 1 27 GLN HG2 . . 5.110 3.749 3.067 4.693 . 0 0 "[ . 1 . 2]" 2
277 1 24 ARG HB2 1 27 GLN HG2 . . 4.040 2.982 2.154 4.007 . 0 0 "[ . 1 . 2]" 2
278 1 24 ARG QD 1 27 GLN HG2 . . 4.980 3.911 2.907 4.890 . 0 0 "[ . 1 . 2]" 2
279 1 22 PHE HB3 1 27 GLN HG2 . . 5.090 4.621 4.124 5.087 . 0 0 "[ . 1 . 2]" 2
280 1 15 CYS HB3 1 20 LYS HB3 . . 4.860 3.622 2.761 4.377 . 0 0 "[ . 1 . 2]" 2
281 1 27 GLN HA 1 30 SER H . . 4.040 3.885 3.614 4.038 . 0 0 "[ . 1 . 2]" 2
282 1 27 GLN HA 1 27 GLN HG3 . . 3.690 3.549 3.028 3.690 . 0 0 "[ . 1 . 2]" 2
283 1 14 GLU HB2 1 15 CYS H . . 4.670 4.356 4.002 4.616 . 0 0 "[ . 1 . 2]" 2
284 1 26 ASP HA 1 29 VAL HB . . 3.120 3.031 2.905 3.106 . 0 0 "[ . 1 . 2]" 2
285 1 25 LYS HB3 1 26 ASP HA . . 4.670 4.094 3.845 4.323 . 0 0 "[ . 1 . 2]" 2
286 1 26 ASP HA 1 29 VAL MG1 . . 4.420 4.294 4.206 4.367 . 0 0 "[ . 1 . 2]" 2
287 1 10 GLU HA 1 11 ASN QB . . 4.880 4.475 4.009 4.880 . 0 0 "[ . 1 . 2]" 2
288 1 26 ASP HA 1 30 SER H . . 4.470 4.300 4.177 4.455 . 0 0 "[ . 1 . 2]" 2
289 1 18 CYS HB2 1 19 GLY H . . 4.890 3.672 3.567 3.931 . 0 0 "[ . 1 . 2]" 2
290 1 18 CYS H 1 18 CYS HB2 . . 4.100 3.748 3.666 3.858 . 0 0 "[ . 1 . 2]" 2
291 1 18 CYS HB2 1 35 HIS HE1 . . 3.950 3.696 3.247 3.950 . 0 0 "[ . 1 . 2]" 2
292 1 17 GLU QB 1 18 CYS HB2 . . 5.120 4.936 4.875 5.003 . 0 0 "[ . 1 . 2]" 2
293 1 17 GLU QB 1 18 CYS HB3 . . 4.420 3.597 3.498 3.687 . 0 0 "[ . 1 . 2]" 2
294 1 12 PRO HB3 1 13 TYR H . . 4.620 4.396 4.147 4.509 . 0 0 "[ . 1 . 2]" 2
295 1 33 LYS H 1 33 LYS HB3 . . 3.800 3.573 3.507 3.610 . 0 0 "[ . 1 . 2]" 2
296 1 33 LYS HB2 1 33 LYS QD . . 3.880 2.755 2.101 3.381 . 0 0 "[ . 1 . 2]" 2
297 1 12 PRO HB2 1 13 TYR QD . . 5.490 3.609 3.392 3.854 . 0 0 "[ . 1 . 2]" 2
298 1 13 TYR QE 1 25 LYS HB3 . . 5.020 3.897 3.434 4.235 . 0 0 "[ . 1 . 2]" 2
299 1 28 LEU H 1 29 VAL HB . . 4.900 4.730 4.495 4.853 . 0 0 "[ . 1 . 2]" 2
300 1 15 CYS HB2 1 20 LYS HB3 . . 4.870 4.111 3.205 4.767 . 0 0 "[ . 1 . 2]" 2
301 1 15 CYS H 1 15 CYS HB3 . . 3.240 2.537 2.289 2.764 . 0 0 "[ . 1 . 2]" 2
302 1 15 CYS HB3 1 20 LYS H . . 3.380 1.990 1.901 2.174 . 0 0 "[ . 1 . 2]" 2
303 1 15 CYS HB3 1 31 HIS HD2 . . 3.970 3.565 3.119 3.914 . 0 0 "[ . 1 . 2]" 2
304 1 14 GLU HA 1 15 CYS HB3 . . 4.770 4.582 4.402 4.755 . 0 0 "[ . 1 . 2]" 2
305 1 15 CYS HB3 1 20 LYS HB2 . . 4.860 2.832 2.053 3.684 . 0 0 "[ . 1 . 2]" 2
306 1 15 CYS HB3 1 28 LEU MD1 . . 4.030 3.670 3.357 4.030 . 0 0 "[ . 1 . 2]" 2
307 1 15 CYS H 1 15 CYS HB2 . . 3.330 2.573 2.344 2.962 . 0 0 "[ . 1 . 2]" 2
308 1 15 CYS HB2 1 19 GLY H . . 4.620 4.510 4.274 4.617 . 0 0 "[ . 1 . 2]" 2
309 1 15 CYS HB2 1 20 LYS H . . 3.940 3.638 3.298 3.838 . 0 0 "[ . 1 . 2]" 2
310 1 15 CYS HB2 1 22 PHE QE . . 3.630 2.659 2.062 3.221 . 0 0 "[ . 1 . 2]" 2
311 1 14 GLU HA 1 15 CYS HB2 . . 4.800 4.593 4.397 4.785 . 0 0 "[ . 1 . 2]" 2
312 1 15 CYS HB2 1 20 LYS HB2 . . 4.870 3.721 2.843 4.747 . 0 0 "[ . 1 . 2]" 2
313 1 33 LYS H 1 33 LYS QD . . 4.490 3.976 3.101 4.490 . 0 0 "[ . 1 . 2]" 2
314 1 30 SER HA 1 33 LYS QD . . 4.020 3.043 1.911 4.019 . 0 0 "[ . 1 . 2]" 2
315 1 33 LYS HA 1 33 LYS QD . . 4.560 3.624 2.251 4.152 . 0 0 "[ . 1 . 2]" 2
316 1 25 LYS HD3 1 29 VAL MG2 . . 4.960 4.226 3.198 4.885 . 0 0 "[ . 1 . 2]" 2
317 1 20 LYS HA 1 20 LYS QD . . 4.720 3.625 2.399 4.097 . 0 0 "[ . 1 . 2]" 2
318 1 24 ARG H 1 27 GLN HB3 . . 4.770 4.564 4.379 4.655 . 0 0 "[ . 1 . 2]" 2
319 1 27 GLN H 1 27 GLN HB3 . . 4.020 3.587 3.574 3.592 . 0 0 "[ . 1 . 2]" 2
320 1 27 GLN HB3 1 28 LEU H . . 4.440 3.914 3.771 4.137 . 0 0 "[ . 1 . 2]" 2
321 1 22 PHE HB2 1 27 GLN HB3 . . 5.250 4.919 4.643 5.123 . 0 0 "[ . 1 . 2]" 2
322 1 29 VAL MG1 1 33 LYS QD . . 4.900 3.342 2.014 4.104 . 0 0 "[ . 1 . 2]" 2
323 1 25 LYS HD2 1 29 VAL MG2 . . 4.960 3.634 2.072 4.826 . 0 0 "[ . 1 . 2]" 2
324 1 31 HIS HB2 1 32 GLN H . . 4.350 3.807 3.667 3.945 . 0 0 "[ . 1 . 2]" 2
325 1 28 LEU HA 1 31 HIS HB2 . . 4.170 3.696 3.292 3.990 . 0 0 "[ . 1 . 2]" 2
326 1 28 LEU MD1 1 31 HIS HB2 . . 5.070 4.772 4.369 4.990 . 0 0 "[ . 1 . 2]" 2
327 1 29 VAL MG2 1 32 GLN HB2 . . 4.760 4.587 4.241 4.756 . 0 0 "[ . 1 . 2]" 2
328 1 29 VAL HA 1 32 GLN HB2 . . 3.660 2.825 2.596 2.995 . 0 0 "[ . 1 . 2]" 2
329 1 28 LEU HG 1 31 HIS HD2 . . 5.140 3.978 3.377 4.418 . 0 0 "[ . 1 . 2]" 2
330 1 28 LEU HG 1 32 GLN HG3 . . 4.160 2.183 2.029 2.347 . 0 0 "[ . 1 . 2]" 2
331 1 24 ARG QG 1 27 GLN HB2 . . 5.500 5.269 4.908 5.470 . 0 0 "[ . 1 . 2]" 2
332 1 11 ASN HA 1 12 PRO QD . . 2.990 2.021 1.958 2.122 . 0 0 "[ . 1 . 2]" 2
333 1 11 ASN QB 1 12 PRO QD . . 4.020 2.665 2.001 3.652 . 0 0 "[ . 1 . 2]" 2
334 1 20 LYS H 1 20 LYS HG3 . . 4.710 3.942 3.323 4.399 . 0 0 "[ . 1 . 2]" 2
335 1 14 GLU H 1 28 LEU MD2 . . 4.350 3.703 3.271 4.216 . 0 0 "[ . 1 . 2]" 2
336 1 13 TYR HA 1 28 LEU MD2 . . 3.750 3.022 2.226 3.397 . 0 0 "[ . 1 . 2]" 2
337 1 28 LEU HA 1 28 LEU MD2 . . 4.510 3.916 3.897 3.931 . 0 0 "[ . 1 . 2]" 2
338 1 25 LYS HA 1 25 LYS HG2 . . 4.180 3.508 2.927 3.867 . 0 0 "[ . 1 . 2]" 2
339 1 13 TYR QD 1 25 LYS HG3 . . 5.270 4.014 2.396 5.209 . 0 0 "[ . 1 . 2]" 2
340 1 18 CYS HA 1 35 HIS HE1 . . 4.850 4.399 3.995 4.850 0.000 14 0 "[ . 1 . 2]" 2
341 1 18 CYS HB3 1 35 HIS HE1 . . 3.280 2.198 2.001 2.529 . 0 0 "[ . 1 . 2]" 2
342 1 20 LYS QD 1 31 HIS HE1 . . 3.740 3.292 2.301 3.735 . 0 0 "[ . 1 . 2]" 2
343 1 31 HIS HE1 1 34 THR MG . . 4.500 3.798 2.742 4.475 . 0 0 "[ . 1 . 2]" 2
344 1 12 PRO HB3 1 13 TYR QD . . 5.490 4.941 4.691 5.138 . 0 0 "[ . 1 . 2]" 2
345 1 13 TYR QD 1 28 LEU HB3 . . 5.500 4.375 4.076 4.740 . 0 0 "[ . 1 . 2]" 2
346 1 12 PRO QD 1 13 TYR QD . . 4.130 3.645 3.062 4.021 . 0 0 "[ . 1 . 2]" 2
347 1 13 TYR QD 1 22 PHE HB2 . . 4.500 3.851 3.319 4.500 0.000 20 0 "[ . 1 . 2]" 2
348 1 13 TYR QD 1 25 LYS HG2 . . 5.270 4.733 4.108 5.129 . 0 0 "[ . 1 . 2]" 2
349 1 13 TYR QD 1 28 LEU HB2 . . 5.500 4.263 4.011 4.575 . 0 0 "[ . 1 . 2]" 2
350 1 13 TYR QD 1 28 LEU MD2 . . 3.580 2.907 2.515 3.407 . 0 0 "[ . 1 . 2]" 2
351 1 22 PHE QD 1 24 ARG H . . 4.950 4.569 4.146 4.735 . 0 0 "[ . 1 . 2]" 2
352 1 14 GLU HA 1 22 PHE QD . . 4.410 3.710 3.099 4.340 . 0 0 "[ . 1 . 2]" 2
353 1 22 PHE QD 1 28 LEU HA . . 3.910 3.289 2.948 3.470 . 0 0 "[ . 1 . 2]" 2
354 1 13 TYR HB2 1 22 PHE QD . . 4.530 3.930 3.558 4.422 . 0 0 "[ . 1 . 2]" 2
355 1 15 CYS HB2 1 22 PHE QD . . 4.250 3.996 3.681 4.208 . 0 0 "[ . 1 . 2]" 2
356 1 22 PHE QD 1 27 GLN HB2 . . 3.800 2.441 2.062 2.718 . 0 0 "[ . 1 . 2]" 2
357 1 22 PHE QD 1 27 GLN HB3 . . 3.360 2.146 2.004 2.366 . 0 0 "[ . 1 . 2]" 2
358 1 22 PHE QD 1 28 LEU HB2 . . 3.820 3.274 2.910 3.604 . 0 0 "[ . 1 . 2]" 2
359 1 22 PHE QD 1 28 LEU MD1 . . 3.330 1.964 1.834 2.279 . 0 0 "[ . 1 . 2]" 2
360 1 21 VAL MG1 1 22 PHE QD . . 4.870 4.038 3.752 4.591 . 0 0 "[ . 1 . 2]" 2
361 1 21 VAL MG2 1 22 PHE QD . . 5.500 4.827 4.581 5.387 . 0 0 "[ . 1 . 2]" 2
362 1 22 PHE QE 1 27 GLN HB3 . . 4.670 3.432 3.015 3.826 . 0 0 "[ . 1 . 2]" 2
363 1 15 CYS H 1 22 PHE QE . . 4.590 3.546 3.000 4.528 . 0 0 "[ . 1 . 2]" 2
364 1 15 CYS HB3 1 22 PHE QE . . 4.090 3.386 2.888 3.953 . 0 0 "[ . 1 . 2]" 2
365 1 22 PHE QE 1 28 LEU HA . . 4.400 3.343 3.071 3.473 . 0 0 "[ . 1 . 2]" 2
366 1 22 PHE QE 1 31 HIS HB3 . . 4.420 3.255 2.855 3.492 . 0 0 "[ . 1 . 2]" 2
367 1 22 PHE QE 1 31 HIS HB2 . . 3.940 2.789 2.433 3.066 . 0 0 "[ . 1 . 2]" 2
368 1 20 LYS QD 1 22 PHE QE . . 4.400 3.718 2.804 4.291 . 0 0 "[ . 1 . 2]" 2
369 1 20 LYS HB2 1 22 PHE QE . . 3.980 3.225 2.492 3.886 . 0 0 "[ . 1 . 2]" 2
370 1 20 LYS HB3 1 22 PHE QE . . 3.980 2.633 2.131 3.249 . 0 0 "[ . 1 . 2]" 2
371 1 22 PHE QE 1 28 LEU MD1 . . 3.720 2.370 2.050 2.713 . 0 0 "[ . 1 . 2]" 2
372 1 22 PHE HZ 1 31 HIS HB3 . . 4.440 2.902 2.699 3.338 . 0 0 "[ . 1 . 2]" 2
373 1 22 PHE HZ 1 31 HIS HB2 . . 3.870 2.362 2.048 2.859 . 0 0 "[ . 1 . 2]" 2
374 1 20 LYS QD 1 22 PHE HZ . . 3.850 3.245 2.018 3.849 . 0 0 "[ . 1 . 2]" 2
375 1 20 LYS HB2 1 22 PHE HZ . . 4.310 4.105 3.421 4.308 . 0 0 "[ . 1 . 2]" 2
376 1 20 LYS HB3 1 22 PHE HZ . . 4.310 3.440 2.785 4.048 . 0 0 "[ . 1 . 2]" 2
377 1 22 PHE HZ 1 31 HIS HE1 . . 4.840 4.304 3.973 4.658 . 0 0 "[ . 1 . 2]" 2
378 1 22 PHE HZ 1 31 HIS HD2 . . 4.600 3.332 2.502 4.307 . 0 0 "[ . 1 . 2]" 2
379 1 31 HIS H 1 31 HIS HD2 . . 5.480 4.877 4.522 5.118 . 0 0 "[ . 1 . 2]" 2
380 1 31 HIS HD2 1 35 HIS HD2 . . 4.380 3.702 2.983 4.260 . 0 0 "[ . 1 . 2]" 2
381 1 15 CYS HA 1 31 HIS HD2 . . 4.850 4.470 4.064 4.817 . 0 0 "[ . 1 . 2]" 2
382 1 28 LEU HA 1 31 HIS HD2 . . 4.930 4.121 3.662 4.543 . 0 0 "[ . 1 . 2]" 2
383 1 31 HIS HB3 1 31 HIS HD2 . . 3.760 2.713 2.691 2.782 . 0 0 "[ . 1 . 2]" 2
384 1 15 CYS HB2 1 31 HIS HD2 . . 3.210 2.419 2.139 2.711 . 0 0 "[ . 1 . 2]" 2
385 1 32 GLN HG2 1 35 HIS HD2 . . 4.350 3.503 2.854 3.996 . 0 0 "[ . 1 . 2]" 2
386 1 17 GLU QB 1 35 HIS HD2 . . 3.990 3.153 2.076 3.985 . 0 0 "[ . 1 . 2]" 2
387 1 13 TYR QE 1 25 LYS HB2 . . 3.850 2.343 2.005 2.703 . 0 0 "[ . 1 . 2]" 2
388 1 25 LYS HA 1 28 LEU HB3 . . 3.490 2.593 2.472 2.786 . 0 0 "[ . 1 . 2]" 2
389 1 13 TYR HB3 1 28 LEU MD2 . . 3.320 2.329 2.047 2.906 . 0 0 "[ . 1 . 2]" 2
390 1 25 LYS HG3 1 29 VAL MG2 . . 4.160 2.685 2.022 3.805 . 0 0 "[ . 1 . 2]" 2
391 1 11 ASN QB 1 21 VAL HA . . 4.400 4.190 3.964 4.400 0.000 13 0 "[ . 1 . 2]" 2
392 1 12 PRO QD 1 13 TYR QE . . 4.790 4.311 3.941 4.781 . 0 0 "[ . 1 . 2]" 2
393 1 13 TYR QE 1 24 ARG HA . . 3.550 2.525 2.015 3.298 . 0 0 "[ . 1 . 2]" 2
394 1 14 GLU HA 1 21 VAL HA . . 3.730 2.216 2.001 2.553 . 0 0 "[ . 1 . 2]" 2
395 1 17 GLU QB 1 18 CYS HA . . 5.060 4.081 3.972 4.231 . 0 0 "[ . 1 . 2]" 2
396 1 18 CYS HB3 1 19 GLY H . . 4.980 3.851 3.757 3.957 . 0 0 "[ . 1 . 2]" 2
397 1 20 LYS HA 1 20 LYS HG3 . . 3.790 2.970 2.221 3.707 . 0 0 "[ . 1 . 2]" 2
398 1 21 VAL HA 1 21 VAL MG1 . . 3.470 2.268 2.182 2.357 . 0 0 "[ . 1 . 2]" 2
399 1 24 ARG HB2 1 27 GLN HG3 . . 4.040 3.247 2.250 4.033 . 0 0 "[ . 1 . 2]" 2
400 1 13 TYR QE 1 25 LYS HD3 . . 5.130 3.020 2.087 4.527 . 0 0 "[ . 1 . 2]" 2
401 1 13 TYR QE 1 25 LYS HD2 . . 5.130 3.788 2.001 5.130 0.000 6 0 "[ . 1 . 2]" 2
402 1 13 TYR QE 1 25 LYS HE3 . . 5.290 4.350 2.443 5.251 . 0 0 "[ . 1 . 2]" 2
403 1 26 ASP HA 1 29 VAL MG2 . . 3.580 2.681 2.467 3.021 . 0 0 "[ . 1 . 2]" 2
404 1 27 GLN HA 1 27 GLN HG2 . . 3.690 3.031 2.446 3.392 . 0 0 "[ . 1 . 2]" 2
405 1 22 PHE HA 1 27 GLN HB2 . . 4.980 4.461 4.063 4.724 . 0 0 "[ . 1 . 2]" 2
406 1 22 PHE HB3 1 27 GLN HG3 . . 5.090 4.169 3.870 4.634 . 0 0 "[ . 1 . 2]" 2
407 1 24 ARG H 1 27 GLN HG3 . . 5.110 3.443 2.600 4.039 . 0 0 "[ . 1 . 2]" 2
408 1 29 VAL HA 1 29 VAL MG2 . . 3.030 2.323 2.195 2.453 . 0 0 "[ . 1 . 2]" 2
409 1 25 LYS HG2 1 29 VAL MG2 . . 4.160 2.862 2.014 3.398 . 0 0 "[ . 1 . 2]" 2
410 1 33 LYS HB3 1 33 LYS QD . . 3.650 2.375 2.065 2.912 . 0 0 "[ . 1 . 2]" 2
411 1 40 GLY HA2 1 41 PRO QD . . 3.620 2.440 1.958 3.453 . 0 0 "[ . 1 . 2]" 2
412 1 40 GLY HA3 1 41 PRO QD . . 3.620 2.602 1.958 3.461 . 0 0 "[ . 1 . 2]" 2
413 1 10 GLU H 1 10 GLU QB . . 3.640 2.563 2.241 3.339 . 0 0 "[ . 1 . 2]" 2
414 1 11 ASN HA 1 12 PRO QG . . 4.760 3.926 3.857 4.036 . 0 0 "[ . 1 . 2]" 2
415 1 11 ASN QD 1 21 VAL MG1 . . 3.960 2.479 1.845 3.956 . 0 0 "[ . 1 . 2]" 2
416 1 11 ASN QD 1 21 VAL MG2 . . 4.310 3.572 2.692 4.293 . 0 0 "[ . 1 . 2]" 2
417 1 12 PRO QB 1 13 TYR H . . 3.860 3.568 3.213 3.727 . 0 0 "[ . 1 . 2]" 2
418 1 12 PRO QB 1 13 TYR QD . . 4.650 3.523 3.338 3.726 . 0 0 "[ . 1 . 2]" 2
419 1 12 PRO QG 1 13 TYR H . . 4.080 2.965 2.364 3.289 . 0 0 "[ . 1 . 2]" 2
420 1 12 PRO QG 1 13 TYR QD . . 3.990 2.668 1.995 3.324 . 0 0 "[ . 1 . 2]" 2
421 1 12 PRO QG 1 13 TYR QE . . 3.820 2.759 2.236 3.118 . 0 0 "[ . 1 . 2]" 2
422 1 13 TYR H 1 14 GLU QB . . 5.330 4.229 3.874 4.430 . 0 0 "[ . 1 . 2]" 2
423 1 13 TYR QD 1 25 LYS QG . . 4.560 3.700 2.381 4.511 . 0 0 "[ . 1 . 2]" 2
424 1 13 TYR QE 1 25 LYS QG . . 4.250 3.640 2.486 4.163 . 0 0 "[ . 1 . 2]" 2
425 1 13 TYR QE 1 25 LYS QE . . 4.510 3.807 2.281 4.509 . 0 0 "[ . 1 . 2]" 2
426 1 14 GLU H 1 14 GLU QB . . 3.180 2.535 2.344 2.632 . 0 0 "[ . 1 . 2]" 2
427 1 14 GLU H 1 14 GLU QG . . 4.440 4.098 3.883 4.249 . 0 0 "[ . 1 . 2]" 2
428 1 14 GLU QB 1 15 CYS H . . 4.020 3.844 3.614 4.000 . 0 0 "[ . 1 . 2]" 2
429 1 14 GLU QB 1 21 VAL MG1 . . 4.400 3.213 2.637 3.733 . 0 0 "[ . 1 . 2]" 2
430 1 14 GLU QB 1 21 VAL MG2 . . 4.680 3.021 2.278 3.890 . 0 0 "[ . 1 . 2]" 2
431 1 14 GLU QG 1 15 CYS H . . 3.640 3.058 2.295 3.609 . 0 0 "[ . 1 . 2]" 2
432 1 14 GLU QG 1 19 GLY QA . . 4.240 3.534 3.282 4.057 . 0 0 "[ . 1 . 2]" 2
433 1 14 GLU QG 1 20 LYS H . . 5.340 4.023 3.428 4.666 . 0 0 "[ . 1 . 2]" 2
434 1 14 GLU QG 1 21 VAL MG2 . . 3.600 2.253 1.801 3.398 . 0 0 "[ . 1 . 2]" 2
435 1 15 CYS HA 1 32 GLN QE . . 4.420 3.128 2.459 3.868 . 0 0 "[ . 1 . 2]" 2
436 1 15 CYS HB2 1 20 LYS QB . . 4.190 3.287 2.797 3.668 . 0 0 "[ . 1 . 2]" 2
437 1 15 CYS HB3 1 20 LYS QB . . 4.080 2.603 2.042 3.004 . 0 0 "[ . 1 . 2]" 2
438 1 16 CYS QB 1 17 GLU QG . . 5.340 3.972 3.478 5.069 . 0 0 "[ . 1 . 2]" 2
439 1 17 GLU H 1 17 GLU QG . . 3.760 2.644 2.006 3.298 . 0 0 "[ . 1 . 2]" 2
440 1 17 GLU QB 1 35 HIS QB . . 4.820 3.082 2.521 3.503 . 0 0 "[ . 1 . 2]" 2
441 1 17 GLU QG 1 18 CYS H . . 5.260 4.080 3.777 4.517 . 0 0 "[ . 1 . 2]" 2
442 1 17 GLU QG 1 35 HIS QB . . 4.620 2.762 1.953 4.020 . 0 0 "[ . 1 . 2]" 2
443 1 18 CYS H 1 19 GLY QA . . 4.330 3.949 3.755 4.097 . 0 0 "[ . 1 . 2]" 2
444 1 20 LYS H 1 20 LYS QB . . 3.100 2.411 2.182 2.694 . 0 0 "[ . 1 . 2]" 2
445 1 20 LYS H 1 20 LYS QG . . 4.000 3.507 2.945 4.003 0.003 19 0 "[ . 1 . 2]" 2
446 1 20 LYS HA 1 20 LYS QG . . 3.250 2.324 2.173 2.531 . 0 0 "[ . 1 . 2]" 2
447 1 20 LYS QB 1 20 LYS QD . . 3.410 2.151 2.050 2.255 . 0 0 "[ . 1 . 2]" 2
448 1 20 LYS QB 1 21 VAL H . . 3.500 2.996 2.016 3.459 . 0 0 "[ . 1 . 2]" 2
449 1 20 LYS QB 1 22 PHE HZ . . 3.680 3.249 2.669 3.596 . 0 0 "[ . 1 . 2]" 2
450 1 20 LYS QG 1 21 VAL H . . 4.440 3.351 1.903 4.433 . 0 0 "[ . 1 . 2]" 2
451 1 22 PHE QD 1 27 GLN QG . . 4.780 3.741 3.298 4.013 . 0 0 "[ . 1 . 2]" 2
452 1 23 SER QB 1 24 ARG H . . 3.970 2.767 2.371 3.745 . 0 0 "[ . 1 . 2]" 2
453 1 24 ARG H 1 27 GLN QG . . 4.470 3.005 2.580 3.459 . 0 0 "[ . 1 . 2]" 2
454 1 24 ARG HB2 1 27 GLN QG . . 3.530 2.358 2.138 2.575 . 0 0 "[ . 1 . 2]" 2
455 1 24 ARG HB2 1 27 GLN QE . . 4.250 3.310 2.094 4.249 . 0 0 "[ . 1 . 2]" 2
456 1 24 ARG HB3 1 27 GLN QG . . 4.470 3.914 3.701 4.127 . 0 0 "[ . 1 . 2]" 2
457 1 24 ARG QG 1 27 GLN QG . . 4.120 3.921 3.597 4.090 . 0 0 "[ . 1 . 2]" 2
458 1 24 ARG QG 1 27 GLN QE . . 4.910 4.308 2.588 4.845 . 0 0 "[ . 1 . 2]" 2
459 1 24 ARG QD 1 27 GLN QE . . 4.910 3.352 2.526 4.739 . 0 0 "[ . 1 . 2]" 2
460 1 25 LYS H 1 25 LYS QG . . 4.650 3.989 3.787 4.080 . 0 0 "[ . 1 . 2]" 2
461 1 25 LYS HA 1 25 LYS QG . . 3.570 2.609 2.219 3.073 . 0 0 "[ . 1 . 2]" 2
462 1 25 LYS HA 1 25 LYS QD . . 3.970 2.975 1.994 3.945 . 0 0 "[ . 1 . 2]" 2
463 1 25 LYS QG 1 26 ASP H . . 4.450 3.557 3.118 3.961 . 0 0 "[ . 1 . 2]" 2
464 1 25 LYS QG 1 26 ASP HA . . 4.590 3.758 3.249 4.356 . 0 0 "[ . 1 . 2]" 2
465 1 25 LYS QG 1 29 VAL HB . . 4.860 4.462 4.064 4.855 . 0 0 "[ . 1 . 2]" 2
466 1 25 LYS QG 1 29 VAL MG2 . . 3.530 2.191 1.971 2.450 . 0 0 "[ . 1 . 2]" 2
467 1 25 LYS QE 1 29 VAL MG2 . . 3.950 3.465 2.805 3.946 . 0 0 "[ . 1 . 2]" 2
468 1 26 ASP H 1 26 ASP QB . . 3.450 2.388 2.146 2.841 . 0 0 "[ . 1 . 2]" 2
469 1 26 ASP HA 1 26 ASP QB . . 2.620 2.365 2.169 2.483 . 0 0 "[ . 1 . 2]" 2
470 1 26 ASP QB 1 27 GLN H . . 3.970 2.398 2.088 3.292 . 0 0 "[ . 1 . 2]" 2
471 1 27 GLN H 1 27 GLN QG . . 3.030 2.108 1.902 2.238 . 0 0 "[ . 1 . 2]" 2
472 1 28 LEU HG 1 32 GLN QE . . 4.260 2.701 1.928 3.201 . 0 0 "[ . 1 . 2]" 2
473 1 28 LEU MD2 1 32 GLN QE . . 4.750 2.005 1.773 2.238 . 0 0 "[ . 1 . 2]" 2
474 1 29 VAL HA 1 32 GLN QE . . 5.340 4.628 3.746 5.320 . 0 0 "[ . 1 . 2]" 2
475 1 29 VAL MG1 1 33 LYS QG . . 4.200 2.958 2.135 3.572 . 0 0 "[ . 1 . 2]" 2
476 1 31 HIS HD2 1 32 GLN QE . . 5.340 4.656 4.212 5.176 . 0 0 "[ . 1 . 2]" 2
477 1 32 GLN HA 1 35 HIS QB . . 4.340 3.083 2.227 3.866 . 0 0 "[ . 1 . 2]" 2
478 1 32 GLN QE 1 32 GLN HG2 . . 3.460 2.482 2.108 3.122 . 0 0 "[ . 1 . 2]" 2
479 1 33 LYS H 1 33 LYS QG . . 3.200 2.367 1.942 2.807 . 0 0 "[ . 1 . 2]" 2
480 1 33 LYS HA 1 33 LYS QG . . 3.260 2.432 2.178 2.974 . 0 0 "[ . 1 . 2]" 2
481 1 35 HIS H 1 35 HIS QB . . 3.080 2.472 2.251 2.583 . 0 0 "[ . 1 . 2]" 2
482 1 35 HIS QB 1 35 HIS HD2 . . 3.310 2.637 2.624 2.684 . 0 0 "[ . 1 . 2]" 2
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