NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
509187 |
2ytg   |
10186 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ytg
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 2
_Distance_constraint_stats_list.Viol_total 0.020
_Distance_constraint_stats_list.Viol_max 0.001
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0005
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 15 CYS 0.000 0.000 14 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 HIS 0.001 0.001 10 0 "[ . 1 . 2]"
1 35 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 1 ZN 0.001 0.001 10 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 2.310 2.197 2.390 . 0 0 "[ . 1 . 2]" 1
2 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.294 2.191 2.390 . 0 0 "[ . 1 . 2]" 1
3 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.026 1.906 2.101 0.001 10 0 "[ . 1 . 2]" 1
4 1 35 HIS NE2 2 1 ZN ZN . . 2.100 2.031 1.904 2.100 . 0 0 "[ . 1 . 2]" 1
5 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.412 3.256 3.510 0.000 14 0 "[ . 1 . 2]" 1
6 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.399 3.300 3.500 . 0 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.785 3.590 3.960 . 0 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.626 3.387 3.720 . 0 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.465 3.321 3.652 . 0 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.408 3.321 3.678 . 0 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.566 3.325 3.720 . 0 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.345 3.028 3.578 . 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 504
_Distance_constraint_stats_list.Viol_count 25
_Distance_constraint_stats_list.Viol_total 1.769
_Distance_constraint_stats_list.Viol_max 0.037
_Distance_constraint_stats_list.Viol_rms 0.0004
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0035
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LYS 0.011 0.008 20 0 "[ . 1 . 2]"
1 12 PRO 0.052 0.037 17 0 "[ . 1 . 2]"
1 13 PHE 0.062 0.037 17 0 "[ . 1 . 2]"
1 14 LYS 0.007 0.006 17 0 "[ . 1 . 2]"
1 15 CYS 0.001 0.001 13 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.003 0.002 10 0 "[ . 1 . 2]"
1 18 CYS 0.004 0.002 10 0 "[ . 1 . 2]"
1 19 GLY 0.001 0.001 13 0 "[ . 1 . 2]"
1 20 LYS 0.000 0.000 12 0 "[ . 1 . 2]"
1 21 SER 0.006 0.006 17 0 "[ . 1 . 2]"
1 22 TYR 0.006 0.005 20 0 "[ . 1 . 2]"
1 23 ASN 0.011 0.008 20 0 "[ . 1 . 2]"
1 24 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ARG 0.005 0.004 20 0 "[ . 1 . 2]"
1 26 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 THR 0.001 0.001 5 0 "[ . 1 . 2]"
1 30 GLN 0.001 0.001 5 0 "[ . 1 . 2]"
1 31 HIS 0.001 0.001 13 0 "[ . 1 . 2]"
1 32 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 ARG 0.004 0.002 6 0 "[ . 1 . 2]"
1 34 VAL 0.002 0.002 6 0 "[ . 1 . 2]"
1 35 HIS 0.001 0.001 7 0 "[ . 1 . 2]"
1 36 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 LYS 0.000 0.000 . 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 22 TYR HB2 1 28 LEU H . . 4.420 3.539 3.002 3.836 . 0 0 "[ . 1 . 2]" 2
2 1 28 LEU H 1 28 LEU MD2 . . 4.510 4.190 4.085 4.287 . 0 0 "[ . 1 . 2]" 2
3 1 27 HIS H 1 28 LEU H . . 3.190 2.343 2.174 2.517 . 0 0 "[ . 1 . 2]" 2
4 1 28 LEU H 1 29 THR HB . . 4.960 4.734 4.493 4.959 . 0 0 "[ . 1 . 2]" 2
5 1 22 TYR HB3 1 28 LEU H . . 4.570 4.110 3.718 4.370 . 0 0 "[ . 1 . 2]" 2
6 1 27 HIS HB2 1 28 LEU H . . 3.630 3.093 2.887 3.403 . 0 0 "[ . 1 . 2]" 2
7 1 27 HIS HB3 1 28 LEU H . . 3.950 3.690 3.419 3.946 . 0 0 "[ . 1 . 2]" 2
8 1 25 ARG HA 1 28 LEU H . . 3.830 3.229 3.017 3.463 . 0 0 "[ . 1 . 2]" 2
9 1 28 LEU H 1 28 LEU HB3 . . 3.130 2.349 2.204 2.547 . 0 0 "[ . 1 . 2]" 2
10 1 28 LEU H 1 28 LEU HG . . 4.570 4.338 4.178 4.508 . 0 0 "[ . 1 . 2]" 2
11 1 28 LEU H 1 28 LEU HB2 . . 3.340 2.777 2.494 3.009 . 0 0 "[ . 1 . 2]" 2
12 1 28 LEU H 1 28 LEU MD1 . . 4.900 4.218 4.052 4.345 . 0 0 "[ . 1 . 2]" 2
13 1 28 LEU H 1 29 THR MG . . 5.180 3.891 3.669 4.105 . 0 0 "[ . 1 . 2]" 2
14 1 15 CYS HB2 1 17 GLU H . . 4.760 4.522 4.390 4.749 . 0 0 "[ . 1 . 2]" 2
15 1 16 GLY H 1 17 GLU H . . 4.520 2.947 2.176 3.303 . 0 0 "[ . 1 . 2]" 2
16 1 17 GLU H 1 19 GLY H . . 4.340 3.429 3.067 4.198 . 0 0 "[ . 1 . 2]" 2
17 1 17 GLU H 1 17 GLU HG2 . . 4.280 3.064 1.901 4.260 . 0 0 "[ . 1 . 2]" 2
18 1 17 GLU H 1 17 GLU QB . . 3.000 2.621 2.355 2.773 . 0 0 "[ . 1 . 2]" 2
19 1 15 CYS HA 1 17 GLU H . . 4.420 3.843 3.453 4.092 . 0 0 "[ . 1 . 2]" 2
20 1 15 CYS HB3 1 17 GLU H . . 4.760 4.040 3.496 4.685 . 0 0 "[ . 1 . 2]" 2
21 1 17 GLU H 1 17 GLU HG3 . . 4.280 3.713 2.971 4.275 . 0 0 "[ . 1 . 2]" 2
22 1 38 GLU H 1 38 GLU HG2 . . 5.090 4.062 1.936 5.050 . 0 0 "[ . 1 . 2]" 2
23 1 31 HIS H 1 32 GLN H . . 3.380 2.518 2.274 2.748 . 0 0 "[ . 1 . 2]" 2
24 1 31 HIS H 1 33 ARG H . . 4.420 3.949 3.687 4.108 . 0 0 "[ . 1 . 2]" 2
25 1 28 LEU HA 1 31 HIS H . . 3.810 3.375 3.194 3.473 . 0 0 "[ . 1 . 2]" 2
26 1 31 HIS H 1 31 HIS HB3 . . 2.940 2.217 2.198 2.296 . 0 0 "[ . 1 . 2]" 2
27 1 31 HIS H 1 31 HIS HB2 . . 3.150 2.979 2.874 3.115 . 0 0 "[ . 1 . 2]" 2
28 1 31 HIS H 1 32 GLN HB2 . . 5.500 4.635 4.397 4.940 . 0 0 "[ . 1 . 2]" 2
29 1 30 GLN HB2 1 31 HIS H . . 3.560 2.938 2.705 3.238 . 0 0 "[ . 1 . 2]" 2
30 1 28 LEU MD1 1 31 HIS H . . 4.710 4.389 4.043 4.681 . 0 0 "[ . 1 . 2]" 2
31 1 28 LEU H 1 30 GLN H . . 4.470 3.869 3.660 4.064 . 0 0 "[ . 1 . 2]" 2
32 1 29 THR HB 1 30 GLN H . . 3.790 3.753 3.671 3.791 0.001 5 0 "[ . 1 . 2]" 2
33 1 30 GLN H 1 30 GLN HG3 . . 3.940 3.184 2.649 3.890 . 0 0 "[ . 1 . 2]" 2
34 1 30 GLN H 1 30 GLN HG2 . . 3.940 3.219 2.450 3.846 . 0 0 "[ . 1 . 2]" 2
35 1 30 GLN H 1 30 GLN HB2 . . 3.130 2.277 2.200 2.388 . 0 0 "[ . 1 . 2]" 2
36 1 29 THR MG 1 30 GLN H . . 4.100 1.959 1.818 2.110 . 0 0 "[ . 1 . 2]" 2
37 1 27 HIS H 1 29 THR H . . 4.560 4.311 4.038 4.520 . 0 0 "[ . 1 . 2]" 2
38 1 26 VAL H 1 27 HIS H . . 4.600 2.668 2.458 2.782 . 0 0 "[ . 1 . 2]" 2
39 1 22 TYR HB3 1 27 HIS H . . 4.870 4.389 4.015 4.701 . 0 0 "[ . 1 . 2]" 2
40 1 27 HIS H 1 27 HIS HB2 . . 3.310 2.251 2.180 2.416 . 0 0 "[ . 1 . 2]" 2
41 1 27 HIS H 1 27 HIS HB3 . . 3.760 3.529 3.487 3.633 . 0 0 "[ . 1 . 2]" 2
42 1 27 HIS H 1 28 LEU HB3 . . 4.890 4.428 4.220 4.830 . 0 0 "[ . 1 . 2]" 2
43 1 24 GLN HB2 1 27 HIS H . . 3.810 3.232 2.939 3.528 . 0 0 "[ . 1 . 2]" 2
44 1 24 GLN HB3 1 27 HIS H . . 3.810 3.135 2.680 3.553 . 0 0 "[ . 1 . 2]" 2
45 1 26 VAL MG2 1 27 HIS H . . 4.100 3.778 3.367 4.022 . 0 0 "[ . 1 . 2]" 2
46 1 26 VAL MG1 1 27 HIS H . . 3.680 2.287 1.901 2.743 . 0 0 "[ . 1 . 2]" 2
47 1 24 GLN H 1 27 HIS H . . 4.750 4.415 4.103 4.695 . 0 0 "[ . 1 . 2]" 2
48 1 31 HIS HA 1 33 ARG H . . 4.570 3.618 3.463 3.866 . 0 0 "[ . 1 . 2]" 2
49 1 32 GLN H 1 33 ARG H . . 3.410 2.733 2.644 2.826 . 0 0 "[ . 1 . 2]" 2
50 1 33 ARG H 1 34 VAL H . . 3.440 2.747 2.615 2.949 . 0 0 "[ . 1 . 2]" 2
51 1 30 GLN HA 1 33 ARG H . . 4.210 3.865 3.738 4.016 . 0 0 "[ . 1 . 2]" 2
52 1 32 GLN HB2 1 33 ARG H . . 4.190 3.119 2.874 3.281 . 0 0 "[ . 1 . 2]" 2
53 1 33 ARG H 1 33 ARG HB2 . . 3.800 2.470 2.211 3.521 . 0 0 "[ . 1 . 2]" 2
54 1 33 ARG H 1 33 ARG QD . . 4.400 3.970 3.573 4.362 . 0 0 "[ . 1 . 2]" 2
55 1 13 PHE H 1 22 TYR H . . 4.130 4.036 3.832 4.135 0.005 20 0 "[ . 1 . 2]" 2
56 1 22 TYR H 1 22 TYR QD . . 3.350 2.934 2.655 3.142 . 0 0 "[ . 1 . 2]" 2
57 1 21 SER HA 1 22 TYR H . . 2.910 2.315 2.191 2.470 . 0 0 "[ . 1 . 2]" 2
58 1 21 SER QB 1 22 TYR H . . 3.150 2.685 2.279 3.144 . 0 0 "[ . 1 . 2]" 2
59 1 13 PHE HB2 1 22 TYR H . . 3.980 3.065 2.534 3.256 . 0 0 "[ . 1 . 2]" 2
60 1 22 TYR H 1 22 TYR HB2 . . 3.440 2.779 2.596 2.971 . 0 0 "[ . 1 . 2]" 2
61 1 11 LYS QB 1 22 TYR H . . 3.910 3.111 2.958 3.247 . 0 0 "[ . 1 . 2]" 2
62 1 22 TYR H 1 28 LEU MD1 . . 4.610 3.882 3.407 4.376 . 0 0 "[ . 1 . 2]" 2
63 1 14 LYS HG3 1 22 TYR H . . 5.500 5.264 5.002 5.500 . 0 0 "[ . 1 . 2]" 2
64 1 13 PHE H 1 23 ASN HA . . 4.670 4.396 4.012 4.661 . 0 0 "[ . 1 . 2]" 2
65 1 11 LYS HA 1 13 PHE H . . 4.690 3.867 3.780 3.974 . 0 0 "[ . 1 . 2]" 2
66 1 13 PHE H 1 13 PHE QD . . 3.530 3.248 2.917 3.418 . 0 0 "[ . 1 . 2]" 2
67 1 12 PRO HD3 1 13 PHE H . . 4.420 3.896 3.843 3.967 . 0 0 "[ . 1 . 2]" 2
68 1 13 PHE H 1 13 PHE HB2 . . 3.240 2.831 2.697 2.989 . 0 0 "[ . 1 . 2]" 2
69 1 12 PRO HB2 1 13 PHE H . . 4.450 3.654 3.417 3.844 . 0 0 "[ . 1 . 2]" 2
70 1 11 LYS QB 1 13 PHE H . . 4.210 2.390 2.182 2.693 . 0 0 "[ . 1 . 2]" 2
71 1 12 PRO HB3 1 13 PHE H . . 4.450 4.326 4.188 4.435 . 0 0 "[ . 1 . 2]" 2
72 1 35 HIS H 1 35 HIS HD2 . . 4.180 3.597 3.025 4.158 . 0 0 "[ . 1 . 2]" 2
73 1 34 VAL H 1 35 HIS H . . 3.330 2.591 2.214 2.833 . 0 0 "[ . 1 . 2]" 2
74 1 35 HIS H 1 36 THR H . . 3.480 2.374 1.972 2.860 . 0 0 "[ . 1 . 2]" 2
75 1 32 GLN HA 1 35 HIS H . . 4.060 3.369 2.994 3.704 . 0 0 "[ . 1 . 2]" 2
76 1 35 HIS H 1 35 HIS HB3 . . 3.750 3.669 3.600 3.750 . 0 0 "[ . 1 . 2]" 2
77 1 35 HIS H 1 35 HIS HB2 . . 3.320 2.637 2.533 2.768 . 0 0 "[ . 1 . 2]" 2
78 1 34 VAL HB 1 35 HIS H . . 4.230 4.006 3.780 4.229 . 0 0 "[ . 1 . 2]" 2
79 1 34 VAL MG2 1 35 HIS H . . 4.140 2.181 1.866 2.599 . 0 0 "[ . 1 . 2]" 2
80 1 34 VAL MG1 1 35 HIS H . . 4.140 3.865 3.704 4.118 . 0 0 "[ . 1 . 2]" 2
81 1 33 ARG HA 1 35 HIS H . . 4.490 3.944 3.516 4.348 . 0 0 "[ . 1 . 2]" 2
82 1 29 THR H 1 30 GLN H . . 3.460 2.810 2.723 2.987 . 0 0 "[ . 1 . 2]" 2
83 1 28 LEU H 1 29 THR H . . 3.160 2.590 2.366 2.731 . 0 0 "[ . 1 . 2]" 2
84 1 29 THR H 1 29 THR HB . . 3.180 2.330 2.254 2.402 . 0 0 "[ . 1 . 2]" 2
85 1 28 LEU HG 1 29 THR H . . 4.300 3.207 2.682 3.543 . 0 0 "[ . 1 . 2]" 2
86 1 28 LEU HB2 1 29 THR H . . 3.890 3.778 3.601 3.890 . 0 0 "[ . 1 . 2]" 2
87 1 29 THR H 1 29 THR MG . . 3.550 2.500 2.328 2.736 . 0 0 "[ . 1 . 2]" 2
88 1 28 LEU MD2 1 29 THR H . . 4.810 3.829 3.381 4.070 . 0 0 "[ . 1 . 2]" 2
89 1 29 THR H 1 31 HIS H . . 4.850 4.129 3.945 4.388 . 0 0 "[ . 1 . 2]" 2
90 1 29 THR H 1 32 GLN HG3 . . 5.370 4.657 4.373 4.908 . 0 0 "[ . 1 . 2]" 2
91 1 28 LEU HB3 1 29 THR H . . 3.300 2.346 2.163 2.495 . 0 0 "[ . 1 . 2]" 2
92 1 15 CYS H 1 15 CYS HB3 . . 3.190 2.341 2.232 2.529 . 0 0 "[ . 1 . 2]" 2
93 1 15 CYS H 1 15 CYS HB2 . . 3.250 2.910 2.609 3.100 . 0 0 "[ . 1 . 2]" 2
94 1 14 LYS HB3 1 15 CYS H . . 4.480 3.917 3.454 4.181 . 0 0 "[ . 1 . 2]" 2
95 1 14 LYS HB2 1 15 CYS H . . 4.510 4.141 4.013 4.353 . 0 0 "[ . 1 . 2]" 2
96 1 14 LYS QD 1 15 CYS H . . 4.930 4.442 4.142 4.818 . 0 0 "[ . 1 . 2]" 2
97 1 14 LYS HG2 1 15 CYS H . . 3.750 2.476 1.971 3.116 . 0 0 "[ . 1 . 2]" 2
98 1 31 HIS HA 1 34 VAL H . . 4.620 3.921 3.569 4.297 . 0 0 "[ . 1 . 2]" 2
99 1 33 ARG HB2 1 34 VAL H . . 4.730 2.986 2.451 4.154 . 0 0 "[ . 1 . 2]" 2
100 1 34 VAL H 1 34 VAL MG2 . . 3.390 2.264 1.988 2.538 . 0 0 "[ . 1 . 2]" 2
101 1 34 VAL H 1 34 VAL MG1 . . 3.390 2.070 1.875 2.371 . 0 0 "[ . 1 . 2]" 2
102 1 28 LEU MD1 1 32 GLN H . . 4.410 3.862 3.400 4.385 . 0 0 "[ . 1 . 2]" 2
103 1 32 GLN H 1 33 ARG HA . . 5.480 5.236 5.123 5.345 . 0 0 "[ . 1 . 2]" 2
104 1 29 THR HA 1 32 GLN H . . 4.030 3.493 3.354 3.717 . 0 0 "[ . 1 . 2]" 2
105 1 28 LEU HA 1 32 GLN H . . 4.510 4.199 3.950 4.401 . 0 0 "[ . 1 . 2]" 2
106 1 31 HIS HB3 1 32 GLN H . . 3.440 2.809 2.530 2.961 . 0 0 "[ . 1 . 2]" 2
107 1 32 GLN H 1 32 GLN HG3 . . 3.310 2.202 1.931 2.553 . 0 0 "[ . 1 . 2]" 2
108 1 32 GLN H 1 32 GLN HB2 . . 3.210 2.498 2.373 2.638 . 0 0 "[ . 1 . 2]" 2
109 1 17 GLU H 1 18 CYS H . . 3.140 2.269 1.859 2.979 . 0 0 "[ . 1 . 2]" 2
110 1 15 CYS HB3 1 18 CYS H . . 4.340 3.806 3.322 4.176 . 0 0 "[ . 1 . 2]" 2
111 1 17 GLU QB 1 18 CYS H . . 3.210 2.395 2.070 2.728 . 0 0 "[ . 1 . 2]" 2
112 1 23 ASN H 1 24 GLN H . . 4.660 2.612 2.256 2.917 . 0 0 "[ . 1 . 2]" 2
113 1 13 PHE QD 1 24 GLN H . . 3.890 3.703 3.083 3.870 . 0 0 "[ . 1 . 2]" 2
114 1 22 TYR HB3 1 24 GLN H . . 3.390 2.766 2.356 3.068 . 0 0 "[ . 1 . 2]" 2
115 1 24 GLN H 1 27 HIS HB2 . . 3.780 3.105 2.802 3.421 . 0 0 "[ . 1 . 2]" 2
116 1 22 TYR HB2 1 24 GLN H . . 3.860 3.747 3.206 3.860 . 0 0 "[ . 1 . 2]" 2
117 1 24 GLN H 1 24 GLN HG2 . . 4.570 3.627 2.557 4.270 . 0 0 "[ . 1 . 2]" 2
118 1 24 GLN H 1 24 GLN HB2 . . 4.050 2.432 2.305 2.655 . 0 0 "[ . 1 . 2]" 2
119 1 24 GLN H 1 24 GLN HB3 . . 4.050 3.633 3.548 3.785 . 0 0 "[ . 1 . 2]" 2
120 1 20 LYS HA 1 21 SER H . . 2.760 2.171 2.140 2.566 . 0 0 "[ . 1 . 2]" 2
121 1 21 SER H 1 21 SER QB . . 3.480 2.786 2.195 3.230 . 0 0 "[ . 1 . 2]" 2
122 1 20 LYS HB3 1 21 SER H . . 3.770 3.421 2.132 3.768 . 0 0 "[ . 1 . 2]" 2
123 1 13 PHE HB3 1 14 LYS H . . 4.230 2.829 2.497 3.070 . 0 0 "[ . 1 . 2]" 2
124 1 14 LYS H 1 14 LYS HB2 . . 3.450 3.299 3.149 3.380 . 0 0 "[ . 1 . 2]" 2
125 1 14 LYS H 1 28 LEU MD2 . . 4.070 2.496 2.084 3.213 . 0 0 "[ . 1 . 2]" 2
126 1 13 PHE H 1 14 LYS H . . 4.690 4.454 4.358 4.562 . 0 0 "[ . 1 . 2]" 2
127 1 13 PHE QD 1 14 LYS H . . 4.550 4.172 3.890 4.290 . 0 0 "[ . 1 . 2]" 2
128 1 14 LYS H 1 14 LYS HB3 . . 3.430 3.000 2.913 3.084 . 0 0 "[ . 1 . 2]" 2
129 1 14 LYS H 1 28 LEU MD1 . . 4.120 3.709 3.235 4.115 . 0 0 "[ . 1 . 2]" 2
130 1 13 PHE HB2 1 14 LYS H . . 4.430 3.659 3.364 3.850 . 0 0 "[ . 1 . 2]" 2
131 1 32 GLN HB3 1 32 GLN HE22 . . 5.130 4.573 3.995 4.868 . 0 0 "[ . 1 . 2]" 2
132 1 28 LEU MD2 1 32 GLN HE22 . . 4.680 3.149 2.541 3.834 . 0 0 "[ . 1 . 2]" 2
133 1 32 GLN HE22 1 32 GLN HG2 . . 4.090 3.576 3.444 3.796 . 0 0 "[ . 1 . 2]" 2
134 1 28 LEU HG 1 32 GLN HE22 . . 5.020 3.410 2.682 3.916 . 0 0 "[ . 1 . 2]" 2
135 1 28 LEU MD1 1 32 GLN HE21 . . 4.730 2.728 2.105 3.995 . 0 0 "[ . 1 . 2]" 2
136 1 14 LYS HG2 1 19 GLY H . . 5.410 5.123 4.778 5.387 . 0 0 "[ . 1 . 2]" 2
137 1 15 CYS HB3 1 19 GLY H . . 3.520 2.980 2.491 3.285 . 0 0 "[ . 1 . 2]" 2
138 1 17 GLU QB 1 19 GLY H . . 4.950 4.180 3.979 4.339 . 0 0 "[ . 1 . 2]" 2
139 1 19 GLY H 1 20 LYS HB2 . . 5.260 3.816 3.756 3.916 . 0 0 "[ . 1 . 2]" 2
140 1 33 ARG HA 1 36 THR H . . 4.780 3.393 2.825 4.218 . 0 0 "[ . 1 . 2]" 2
141 1 36 THR H 1 36 THR MG . . 3.950 2.512 1.901 3.364 . 0 0 "[ . 1 . 2]" 2
142 1 38 GLU HA 1 39 LYS H . . 3.260 2.405 2.138 2.833 . 0 0 "[ . 1 . 2]" 2
143 1 38 GLU HG2 1 39 LYS H . . 5.500 4.234 1.915 5.494 . 0 0 "[ . 1 . 2]" 2
144 1 38 GLU HG3 1 39 LYS H . . 5.500 3.753 1.936 5.161 . 0 0 "[ . 1 . 2]" 2
145 1 36 THR H 1 37 GLY H . . 4.710 3.878 2.518 4.652 . 0 0 "[ . 1 . 2]" 2
146 1 35 HIS HB2 1 36 THR H . . 4.310 3.305 2.763 4.011 . 0 0 "[ . 1 . 2]" 2
147 1 35 HIS HB3 1 36 THR H . . 4.710 4.212 3.867 4.562 . 0 0 "[ . 1 . 2]" 2
148 1 39 LYS H 1 39 LYS QG . . 4.560 2.845 2.000 4.094 . 0 0 "[ . 1 . 2]" 2
149 1 15 CYS H 1 20 LYS H . . 4.620 3.353 2.979 3.859 . 0 0 "[ . 1 . 2]" 2
150 1 15 CYS HB3 1 20 LYS H . . 3.330 1.980 1.900 2.178 . 0 0 "[ . 1 . 2]" 2
151 1 15 CYS HB2 1 20 LYS H . . 3.870 3.652 3.408 3.860 . 0 0 "[ . 1 . 2]" 2
152 1 20 LYS H 1 20 LYS HG3 . . 3.530 3.337 3.120 3.529 . 0 0 "[ . 1 . 2]" 2
153 1 20 LYS H 1 20 LYS HB2 . . 2.990 2.373 2.223 2.562 . 0 0 "[ . 1 . 2]" 2
154 1 11 LYS H 1 21 SER QB . . 4.630 3.986 3.293 4.626 . 0 0 "[ . 1 . 2]" 2
155 1 22 TYR QE 1 31 HIS HB2 . . 4.150 3.310 3.035 3.647 . 0 0 "[ . 1 . 2]" 2
156 1 22 TYR QE 1 31 HIS HB3 . . 4.180 3.237 2.826 3.553 . 0 0 "[ . 1 . 2]" 2
157 1 20 LYS QE 1 22 TYR QE . . 5.070 4.542 3.075 5.070 . 12 0 "[ . 1 . 2]" 2
158 1 20 LYS HD2 1 22 TYR QE . . 5.300 4.067 3.227 5.282 . 0 0 "[ . 1 . 2]" 2
159 1 20 LYS HD3 1 22 TYR QE . . 5.300 3.719 2.998 5.283 . 0 0 "[ . 1 . 2]" 2
160 1 20 LYS HB3 1 22 TYR QE . . 3.850 2.310 2.026 2.681 . 0 0 "[ . 1 . 2]" 2
161 1 26 VAL MG2 1 27 HIS HD2 . . 4.380 3.394 2.506 4.299 . 0 0 "[ . 1 . 2]" 2
162 1 26 VAL MG1 1 27 HIS HD2 . . 4.030 2.646 1.883 3.696 . 0 0 "[ . 1 . 2]" 2
163 1 18 CYS HA 1 35 HIS HE1 . . 4.890 4.570 4.292 4.882 . 0 0 "[ . 1 . 2]" 2
164 1 18 CYS HB3 1 35 HIS HE1 . . 3.590 2.164 2.000 2.392 . 0 0 "[ . 1 . 2]" 2
165 1 17 GLU QB 1 35 HIS HE1 . . 4.480 3.832 3.338 4.221 . 0 0 "[ . 1 . 2]" 2
166 1 34 VAL MG2 1 35 HIS HE1 . . 5.220 2.741 2.539 2.901 . 0 0 "[ . 1 . 2]" 2
167 1 34 VAL MG1 1 35 HIS HE1 . . 5.220 5.101 4.906 5.217 . 0 0 "[ . 1 . 2]" 2
168 1 20 LYS HD2 1 31 HIS HE1 . . 4.130 2.538 2.045 3.302 . 0 0 "[ . 1 . 2]" 2
169 1 20 LYS HD3 1 31 HIS HE1 . . 4.130 3.588 2.025 4.106 . 0 0 "[ . 1 . 2]" 2
170 1 31 HIS HE1 1 34 VAL MG2 . . 4.290 2.847 2.456 3.204 . 0 0 "[ . 1 . 2]" 2
171 1 31 HIS HE1 1 34 VAL MG1 . . 4.290 3.881 3.576 4.290 . 6 0 "[ . 1 . 2]" 2
172 1 20 LYS QE 1 31 HIS HE1 . . 5.050 3.393 1.860 4.615 . 0 0 "[ . 1 . 2]" 2
173 1 17 GLU QB 1 18 CYS HA . . 4.600 4.114 3.982 4.250 . 0 0 "[ . 1 . 2]" 2
174 1 15 CYS HB3 1 22 TYR QD . . 5.330 4.825 4.487 5.266 . 0 0 "[ . 1 . 2]" 2
175 1 22 TYR QD 1 28 LEU HB3 . . 5.130 4.510 3.777 4.883 . 0 0 "[ . 1 . 2]" 2
176 1 22 TYR QD 1 27 HIS HB2 . . 3.760 3.401 3.056 3.669 . 0 0 "[ . 1 . 2]" 2
177 1 22 TYR QD 1 27 HIS HB3 . . 3.490 2.280 2.025 2.790 . 0 0 "[ . 1 . 2]" 2
178 1 22 TYR QD 1 28 LEU HG . . 5.090 4.801 4.397 5.075 . 0 0 "[ . 1 . 2]" 2
179 1 22 TYR QD 1 28 LEU HB2 . . 3.680 2.909 2.095 3.326 . 0 0 "[ . 1 . 2]" 2
180 1 13 PHE HB2 1 21 SER HA . . 5.500 4.614 4.068 4.898 . 0 0 "[ . 1 . 2]" 2
181 1 15 CYS HB2 1 21 SER HA . . 5.500 4.832 4.174 5.214 . 0 0 "[ . 1 . 2]" 2
182 1 15 CYS H 1 21 SER HA . . 3.880 2.902 2.467 3.457 . 0 0 "[ . 1 . 2]" 2
183 1 21 SER HA 1 22 TYR QD . . 3.780 3.033 2.799 3.353 . 0 0 "[ . 1 . 2]" 2
184 1 21 SER HA 1 22 TYR HB2 . . 4.750 4.431 4.319 4.520 . 0 0 "[ . 1 . 2]" 2
185 1 14 LYS HB3 1 21 SER HA . . 5.000 4.911 4.855 5.006 0.006 17 0 "[ . 1 . 2]" 2
186 1 14 LYS HB2 1 21 SER HA . . 4.460 4.007 3.832 4.332 . 0 0 "[ . 1 . 2]" 2
187 1 11 LYS QB 1 21 SER HA . . 4.640 4.167 3.882 4.448 . 0 0 "[ . 1 . 2]" 2
188 1 14 LYS HG2 1 21 SER HA . . 4.570 4.129 3.567 4.544 . 0 0 "[ . 1 . 2]" 2
189 1 21 SER HA 1 28 LEU MD1 . . 4.790 3.467 3.040 3.860 . 0 0 "[ . 1 . 2]" 2
190 1 13 PHE QD 1 22 TYR HB3 . . 5.110 4.534 3.860 4.920 . 0 0 "[ . 1 . 2]" 2
191 1 13 PHE QD 1 22 TYR HB2 . . 4.900 3.835 3.153 4.271 . 0 0 "[ . 1 . 2]" 2
192 1 13 PHE QE 1 25 ARG HA . . 3.920 3.635 3.056 3.924 0.004 20 0 "[ . 1 . 2]" 2
193 1 13 PHE QD 1 23 ASN HA . . 4.330 3.991 3.482 4.316 . 0 0 "[ . 1 . 2]" 2
194 1 13 PHE QD 1 28 LEU HB2 . . 5.350 4.261 3.718 4.710 . 0 0 "[ . 1 . 2]" 2
195 1 35 HIS HB3 1 35 HIS HD2 . . 3.910 3.614 3.447 3.785 . 0 0 "[ . 1 . 2]" 2
196 1 35 HIS HB2 1 35 HIS HD2 . . 3.450 2.707 2.689 2.752 . 0 0 "[ . 1 . 2]" 2
197 1 32 GLN HG2 1 35 HIS HD2 . . 4.060 3.217 2.908 3.709 . 0 0 "[ . 1 . 2]" 2
198 1 32 GLN HB3 1 35 HIS HD2 . . 4.790 3.647 3.000 4.285 . 0 0 "[ . 1 . 2]" 2
199 1 17 GLU QB 1 35 HIS HD2 . . 4.010 2.570 2.070 2.911 . 0 0 "[ . 1 . 2]" 2
200 1 15 CYS H 1 31 HIS HD2 . . 5.220 5.027 4.575 5.218 . 0 0 "[ . 1 . 2]" 2
201 1 31 HIS HD2 1 32 GLN H . . 4.310 3.490 3.106 3.772 . 0 0 "[ . 1 . 2]" 2
202 1 22 TYR QE 1 31 HIS HD2 . . 4.110 2.918 2.326 3.383 . 0 0 "[ . 1 . 2]" 2
203 1 15 CYS HA 1 31 HIS HD2 . . 4.660 4.535 4.350 4.640 . 0 0 "[ . 1 . 2]" 2
204 1 31 HIS HA 1 31 HIS HD2 . . 5.100 4.734 4.597 4.837 . 0 0 "[ . 1 . 2]" 2
205 1 28 LEU HA 1 31 HIS HD2 . . 4.560 3.875 3.517 4.163 . 0 0 "[ . 1 . 2]" 2
206 1 31 HIS HB3 1 31 HIS HD2 . . 3.460 2.727 2.698 2.783 . 0 0 "[ . 1 . 2]" 2
207 1 15 CYS HB2 1 31 HIS HD2 . . 3.100 2.386 2.085 2.613 . 0 0 "[ . 1 . 2]" 2
208 1 28 LEU HG 1 31 HIS HD2 . . 4.890 4.557 4.025 4.836 . 0 0 "[ . 1 . 2]" 2
209 1 20 LYS HB2 1 31 HIS HD2 . . 4.850 3.575 3.168 4.072 . 0 0 "[ . 1 . 2]" 2
210 1 28 LEU MD1 1 31 HIS HD2 . . 3.240 2.531 2.265 2.999 . 0 0 "[ . 1 . 2]" 2
211 1 28 LEU MD1 1 32 GLN HE22 . . 4.730 3.887 3.290 4.675 . 0 0 "[ . 1 . 2]" 2
212 1 15 CYS H 1 28 LEU MD1 . . 3.990 2.908 2.432 3.163 . 0 0 "[ . 1 . 2]" 2
213 1 28 LEU MD1 1 29 THR H . . 5.500 4.223 3.928 4.413 . 0 0 "[ . 1 . 2]" 2
214 1 22 TYR QD 1 28 LEU MD1 . . 3.290 2.337 1.900 2.809 . 0 0 "[ . 1 . 2]" 2
215 1 22 TYR QE 1 28 LEU MD1 . . 3.850 2.965 2.599 3.424 . 0 0 "[ . 1 . 2]" 2
216 1 21 SER QB 1 28 LEU MD1 . . 5.500 4.838 4.469 5.213 . 0 0 "[ . 1 . 2]" 2
217 1 22 TYR HB3 1 28 LEU MD1 . . 5.500 5.002 4.400 5.452 . 0 0 "[ . 1 . 2]" 2
218 1 28 LEU MD1 1 32 GLN HA . . 5.500 4.634 4.267 5.030 . 0 0 "[ . 1 . 2]" 2
219 1 15 CYS HB2 1 28 LEU MD1 . . 3.060 2.033 1.803 2.289 . 0 0 "[ . 1 . 2]" 2
220 1 29 THR MG 1 30 GLN HA . . 3.600 2.959 2.885 3.083 . 0 0 "[ . 1 . 2]" 2
221 1 29 THR MG 1 32 GLN HB2 . . 5.300 5.045 4.865 5.189 . 0 0 "[ . 1 . 2]" 2
222 1 28 LEU HB3 1 29 THR MG . . 4.720 4.480 4.267 4.707 . 0 0 "[ . 1 . 2]" 2
223 1 35 HIS H 1 36 THR MG . . 4.950 3.810 3.018 4.440 . 0 0 "[ . 1 . 2]" 2
224 1 18 CYS H 1 19 GLY HA2 . . 4.470 4.193 4.012 4.378 . 0 0 "[ . 1 . 2]" 2
225 1 14 LYS QD 1 19 GLY HA2 . . 4.810 4.596 4.021 4.807 . 0 0 "[ . 1 . 2]" 2
226 1 14 LYS HG2 1 19 GLY HA2 . . 4.140 3.725 3.375 4.003 . 0 0 "[ . 1 . 2]" 2
227 1 15 CYS H 1 19 GLY HA2 . . 5.030 4.373 3.928 4.700 . 0 0 "[ . 1 . 2]" 2
228 1 26 VAL MG2 1 30 GLN HG3 . . 4.680 2.891 2.309 3.802 . 0 0 "[ . 1 . 2]" 2
229 1 26 VAL MG2 1 30 GLN HG2 . . 4.680 3.652 2.559 4.415 . 0 0 "[ . 1 . 2]" 2
230 1 36 THR HB 1 37 GLY H . . 4.920 3.776 2.557 4.490 . 0 0 "[ . 1 . 2]" 2
231 1 42 GLY HA3 1 43 PRO QD . . 3.480 2.449 1.959 3.464 . 0 0 "[ . 1 . 2]" 2
232 1 22 TYR HB3 1 27 HIS HB2 . . 3.500 2.502 2.035 2.941 . 0 0 "[ . 1 . 2]" 2
233 1 22 TYR HB3 1 27 HIS HB3 . . 3.700 2.676 2.154 3.458 . 0 0 "[ . 1 . 2]" 2
234 1 22 TYR HB3 1 28 LEU HB2 . . 4.640 4.088 3.664 4.469 . 0 0 "[ . 1 . 2]" 2
235 1 22 TYR HB2 1 27 HIS HB2 . . 4.000 3.440 2.950 3.904 . 0 0 "[ . 1 . 2]" 2
236 1 13 PHE HB2 1 22 TYR HB2 . . 3.740 3.408 3.117 3.546 . 0 0 "[ . 1 . 2]" 2
237 1 22 TYR HB2 1 28 LEU HB2 . . 3.970 2.516 2.086 2.817 . 0 0 "[ . 1 . 2]" 2
238 1 22 TYR HB2 1 28 LEU MD1 . . 4.900 3.659 3.007 4.131 . 0 0 "[ . 1 . 2]" 2
239 1 22 TYR HB2 1 28 LEU MD2 . . 5.050 4.212 3.765 4.574 . 0 0 "[ . 1 . 2]" 2
240 1 13 PHE QE 1 25 ARG HD3 . . 5.170 4.194 3.159 5.049 . 0 0 "[ . 1 . 2]" 2
241 1 13 PHE HZ 1 25 ARG HD3 . . 5.500 4.201 2.497 5.465 . 0 0 "[ . 1 . 2]" 2
242 1 13 PHE QE 1 25 ARG HD2 . . 5.170 4.289 2.455 5.131 . 0 0 "[ . 1 . 2]" 2
243 1 13 PHE HZ 1 25 ARG HD2 . . 5.500 4.359 2.478 5.488 . 0 0 "[ . 1 . 2]" 2
244 1 14 LYS QE 1 19 GLY HA3 . . 4.340 4.103 3.728 4.341 0.001 13 0 "[ . 1 . 2]" 2
245 1 14 LYS QE 1 19 GLY HA2 . . 4.020 2.971 2.573 3.754 . 0 0 "[ . 1 . 2]" 2
246 1 14 LYS QE 1 14 LYS HG2 . . 3.750 2.418 2.124 2.915 . 0 0 "[ . 1 . 2]" 2
247 1 15 CYS H 1 21 SER QB . . 4.300 3.988 3.639 4.273 . 0 0 "[ . 1 . 2]" 2
248 1 11 LYS QE 1 21 SER QB . . 4.990 4.137 2.840 4.820 . 0 0 "[ . 1 . 2]" 2
249 1 14 LYS QE 1 21 SER QB . . 5.450 4.280 3.059 5.421 . 0 0 "[ . 1 . 2]" 2
250 1 11 LYS QB 1 21 SER QB . . 3.230 2.232 1.977 3.055 . 0 0 "[ . 1 . 2]" 2
251 1 14 LYS HG3 1 21 SER QB . . 3.610 2.421 2.051 3.014 . 0 0 "[ . 1 . 2]" 2
252 1 29 THR HA 1 32 GLN HB2 . . 3.640 2.987 2.793 3.180 . 0 0 "[ . 1 . 2]" 2
253 1 28 LEU HG 1 29 THR HA . . 4.150 3.326 2.980 3.718 . 0 0 "[ . 1 . 2]" 2
254 1 29 THR HA 1 32 GLN HG3 . . 4.240 3.113 2.551 3.414 . 0 0 "[ . 1 . 2]" 2
255 1 29 THR HA 1 29 THR MG . . 3.260 3.187 3.169 3.200 . 0 0 "[ . 1 . 2]" 2
256 1 21 SER QB 1 22 TYR QD . . 4.890 4.538 4.259 4.866 . 0 0 "[ . 1 . 2]" 2
257 1 13 PHE HB3 1 28 LEU HB3 . . 3.980 3.635 3.025 3.980 . 0 0 "[ . 1 . 2]" 2
258 1 22 TYR HB2 1 28 LEU HB3 . . 4.550 3.945 3.383 4.441 . 0 0 "[ . 1 . 2]" 2
259 1 28 LEU HB3 1 28 LEU MD2 . . 3.390 2.232 2.086 2.355 . 0 0 "[ . 1 . 2]" 2
260 1 13 PHE HB2 1 28 LEU HB2 . . 4.010 3.260 3.081 3.574 . 0 0 "[ . 1 . 2]" 2
261 1 25 ARG HA 1 28 LEU HB2 . . 4.410 3.625 3.272 3.989 . 0 0 "[ . 1 . 2]" 2
262 1 28 LEU HB2 1 28 LEU MD2 . . 3.560 2.437 2.320 2.579 . 0 0 "[ . 1 . 2]" 2
263 1 26 VAL HA 1 29 THR H . . 3.960 3.844 3.600 3.959 . 0 0 "[ . 1 . 2]" 2
264 1 26 VAL HA 1 30 GLN H . . 4.510 4.116 3.776 4.479 . 0 0 "[ . 1 . 2]" 2
265 1 26 VAL HA 1 28 LEU H . . 4.790 4.111 3.806 4.335 . 0 0 "[ . 1 . 2]" 2
266 1 26 VAL HA 1 29 THR MG . . 3.910 2.361 2.155 2.627 . 0 0 "[ . 1 . 2]" 2
267 1 26 VAL HA 1 26 VAL MG2 . . 3.240 2.352 2.211 2.517 . 0 0 "[ . 1 . 2]" 2
268 1 12 PRO HA 1 13 PHE H . . 3.470 3.438 3.364 3.507 0.037 17 0 "[ . 1 . 2]" 2
269 1 12 PRO HA 1 13 PHE QD . . 5.410 4.994 4.530 5.218 . 0 0 "[ . 1 . 2]" 2
270 1 11 LYS QB 1 12 PRO HA . . 5.130 4.572 4.498 4.640 . 0 0 "[ . 1 . 2]" 2
271 1 34 VAL HA 1 34 VAL HB . . 2.890 2.400 2.357 2.476 . 0 0 "[ . 1 . 2]" 2
272 1 34 VAL HA 1 34 VAL MG2 . . 3.370 3.189 3.172 3.197 . 0 0 "[ . 1 . 2]" 2
273 1 34 VAL HA 1 34 VAL MG1 . . 3.370 2.441 2.353 2.546 . 0 0 "[ . 1 . 2]" 2
274 1 13 PHE HB3 1 22 TYR H . . 4.620 4.451 4.071 4.620 0.000 5 0 "[ . 1 . 2]" 2
275 1 13 PHE H 1 13 PHE HB3 . . 4.050 3.820 3.685 3.931 . 0 0 "[ . 1 . 2]" 2
276 1 13 PHE HB3 1 22 TYR HB2 . . 4.690 4.596 4.229 4.686 . 0 0 "[ . 1 . 2]" 2
277 1 13 PHE HB3 1 28 LEU HG . . 5.000 4.581 4.275 4.946 . 0 0 "[ . 1 . 2]" 2
278 1 13 PHE HB3 1 28 LEU HB2 . . 3.770 3.379 2.946 3.768 . 0 0 "[ . 1 . 2]" 2
279 1 13 PHE HB3 1 28 LEU MD1 . . 4.620 3.817 2.951 4.262 . 0 0 "[ . 1 . 2]" 2
280 1 13 PHE HB2 1 28 LEU HB3 . . 4.560 4.097 3.815 4.543 . 0 0 "[ . 1 . 2]" 2
281 1 13 PHE HB2 1 14 LYS HB2 . . 5.500 5.453 5.374 5.500 . 0 0 "[ . 1 . 2]" 2
282 1 13 PHE HB2 1 28 LEU HG . . 5.500 5.450 5.365 5.500 . 0 0 "[ . 1 . 2]" 2
283 1 36 THR HA 1 36 THR MG . . 3.250 2.635 2.145 3.207 . 0 0 "[ . 1 . 2]" 2
284 1 38 GLU H 1 38 GLU HG3 . . 5.090 3.999 1.928 4.839 . 0 0 "[ . 1 . 2]" 2
285 1 31 HIS HD2 1 32 GLN HG3 . . 4.100 3.293 2.972 3.808 . 0 0 "[ . 1 . 2]" 2
286 1 32 GLN HA 1 32 GLN HG3 . . 3.750 2.983 2.755 3.342 . 0 0 "[ . 1 . 2]" 2
287 1 31 HIS HB3 1 32 GLN HG3 . . 4.870 3.872 3.566 4.344 . 0 0 "[ . 1 . 2]" 2
288 1 28 LEU MD1 1 32 GLN HG3 . . 3.790 2.782 2.157 3.372 . 0 0 "[ . 1 . 2]" 2
289 1 31 HIS HD2 1 32 GLN HG2 . . 4.090 3.609 3.142 3.843 . 0 0 "[ . 1 . 2]" 2
290 1 28 LEU HG 1 32 GLN HG2 . . 4.330 4.023 3.705 4.300 . 0 0 "[ . 1 . 2]" 2
291 1 32 GLN H 1 32 GLN HG2 . . 3.830 3.430 2.967 3.656 . 0 0 "[ . 1 . 2]" 2
292 1 28 LEU MD1 1 32 GLN HG2 . . 3.830 3.306 2.559 3.799 . 0 0 "[ . 1 . 2]" 2
293 1 32 GLN HG3 1 35 HIS HD2 . . 4.690 4.443 4.010 4.687 . 0 0 "[ . 1 . 2]" 2
294 1 29 THR HA 1 32 GLN HG2 . . 4.790 4.501 4.246 4.768 . 0 0 "[ . 1 . 2]" 2
295 1 14 LYS HB3 1 14 LYS QE . . 4.770 3.743 2.188 4.181 . 0 0 "[ . 1 . 2]" 2
296 1 14 LYS HB3 1 21 SER QB . . 4.840 4.444 4.116 4.840 . 0 0 "[ . 1 . 2]" 2
297 1 14 LYS HB2 1 21 SER QB . . 4.350 3.138 2.728 3.525 . 0 0 "[ . 1 . 2]" 2
298 1 15 CYS HA 1 28 LEU HG . . 4.860 4.450 3.986 4.729 . 0 0 "[ . 1 . 2]" 2
299 1 15 CYS HA 1 28 LEU MD1 . . 3.330 2.382 1.977 2.724 . 0 0 "[ . 1 . 2]" 2
300 1 25 ARG HA 1 29 THR H . . 4.650 4.089 3.808 4.381 . 0 0 "[ . 1 . 2]" 2
301 1 13 PHE QD 1 25 ARG HA . . 3.940 3.123 2.800 3.684 . 0 0 "[ . 1 . 2]" 2
302 1 25 ARG HA 1 25 ARG HG2 . . 4.240 3.392 2.185 4.190 . 0 0 "[ . 1 . 2]" 2
303 1 25 ARG HA 1 28 LEU HB3 . . 3.580 2.828 2.393 3.055 . 0 0 "[ . 1 . 2]" 2
304 1 32 GLN HA 1 34 VAL H . . 4.270 3.702 3.234 4.176 . 0 0 "[ . 1 . 2]" 2
305 1 31 HIS HD2 1 32 GLN HA . . 3.800 3.547 3.125 3.794 . 0 0 "[ . 1 . 2]" 2
306 1 32 GLN HA 1 35 HIS HD2 . . 3.260 2.254 2.012 2.995 . 0 0 "[ . 1 . 2]" 2
307 1 32 GLN HA 1 35 HIS HB2 . . 4.440 3.649 3.154 4.085 . 0 0 "[ . 1 . 2]" 2
308 1 32 GLN HA 1 32 GLN HG2 . . 3.270 2.571 2.286 2.806 . 0 0 "[ . 1 . 2]" 2
309 1 31 HIS HA 1 32 GLN HA . . 5.060 4.853 4.808 4.899 . 0 0 "[ . 1 . 2]" 2
310 1 31 HIS HA 1 31 HIS HB2 . . 2.970 2.308 2.301 2.337 . 0 0 "[ . 1 . 2]" 2
311 1 31 HIS HA 1 34 VAL MG2 . . 4.530 4.049 3.558 4.435 . 0 0 "[ . 1 . 2]" 2
312 1 31 HIS HA 1 34 VAL MG1 . . 4.530 3.189 2.352 3.655 . 0 0 "[ . 1 . 2]" 2
313 1 30 GLN HA 1 33 ARG QD . . 3.810 3.162 2.419 3.801 . 0 0 "[ . 1 . 2]" 2
314 1 30 GLN HA 1 30 GLN HG3 . . 3.930 3.323 2.851 3.746 . 0 0 "[ . 1 . 2]" 2
315 1 30 GLN HA 1 30 GLN HG2 . . 3.930 2.488 2.174 2.940 . 0 0 "[ . 1 . 2]" 2
316 1 24 GLN H 1 24 GLN HG3 . . 4.570 3.765 2.734 4.410 . 0 0 "[ . 1 . 2]" 2
317 1 15 CYS HB3 1 20 LYS HB3 . . 4.760 3.961 3.788 4.184 . 0 0 "[ . 1 . 2]" 2
318 1 33 ARG HA 1 33 ARG QD . . 4.210 3.760 2.340 4.211 0.001 6 0 "[ . 1 . 2]" 2
319 1 33 ARG HA 1 36 THR MG . . 4.280 2.980 1.991 4.222 . 0 0 "[ . 1 . 2]" 2
320 1 20 LYS HA 1 20 LYS HG3 . . 3.480 3.112 2.871 3.232 . 0 0 "[ . 1 . 2]" 2
321 1 20 LYS HA 1 20 LYS HG2 . . 3.050 2.252 2.164 2.378 . 0 0 "[ . 1 . 2]" 2
322 1 20 LYS H 1 20 LYS HB3 . . 3.780 3.594 3.494 3.717 . 0 0 "[ . 1 . 2]" 2
323 1 20 LYS HB3 1 20 LYS QE . . 4.910 3.483 2.091 4.122 . 0 0 "[ . 1 . 2]" 2
324 1 20 LYS HB2 1 31 HIS HE1 . . 4.040 3.569 3.107 3.899 . 0 0 "[ . 1 . 2]" 2
325 1 20 LYS HB2 1 22 TYR QE . . 4.310 2.949 2.622 3.260 . 0 0 "[ . 1 . 2]" 2
326 1 22 TYR QD 1 28 LEU HA . . 3.690 2.930 2.436 3.203 . 0 0 "[ . 1 . 2]" 2
327 1 28 LEU HA 1 28 LEU HG . . 3.900 3.236 3.048 3.375 . 0 0 "[ . 1 . 2]" 2
328 1 17 GLU HA 1 17 GLU HG2 . . 4.020 2.984 2.499 3.758 . 0 0 "[ . 1 . 2]" 2
329 1 17 GLU HA 1 18 CYS HA . . 4.910 4.548 4.526 4.565 . 0 0 "[ . 1 . 2]" 2
330 1 17 GLU HA 1 17 GLU HG3 . . 4.020 3.513 2.560 3.893 . 0 0 "[ . 1 . 2]" 2
331 1 22 TYR QE 1 28 LEU HA . . 4.320 3.482 2.884 3.701 . 0 0 "[ . 1 . 2]" 2
332 1 28 LEU HA 1 31 HIS HB3 . . 3.250 2.546 2.406 2.690 . 0 0 "[ . 1 . 2]" 2
333 1 28 LEU HA 1 31 HIS HB2 . . 4.000 3.863 3.774 3.998 . 0 0 "[ . 1 . 2]" 2
334 1 27 HIS HB3 1 28 LEU HA . . 4.800 4.263 4.108 4.475 . 0 0 "[ . 1 . 2]" 2
335 1 28 LEU HA 1 32 GLN HG3 . . 4.400 4.222 3.890 4.380 . 0 0 "[ . 1 . 2]" 2
336 1 28 LEU HA 1 28 LEU MD1 . . 3.130 2.182 1.973 2.403 . 0 0 "[ . 1 . 2]" 2
337 1 17 GLU HA 1 19 GLY H . . 5.350 5.318 5.232 5.349 . 0 0 "[ . 1 . 2]" 2
338 1 18 CYS HB2 1 35 HIS HE1 . . 3.590 3.497 3.130 3.591 0.001 7 0 "[ . 1 . 2]" 2
339 1 17 GLU QB 1 18 CYS HB2 . . 4.940 4.908 4.841 4.942 0.002 10 0 "[ . 1 . 2]" 2
340 1 17 GLU QB 1 18 CYS HB3 . . 4.940 3.524 3.448 3.595 . 0 0 "[ . 1 . 2]" 2
341 1 10 GLU HA 1 11 LYS QB . . 5.490 4.447 4.158 4.971 . 0 0 "[ . 1 . 2]" 2
342 1 11 LYS QB 1 13 PHE HB2 . . 5.250 3.900 3.649 4.117 . 0 0 "[ . 1 . 2]" 2
343 1 11 LYS QB 1 23 ASN HA . . 4.660 2.998 2.515 3.567 . 0 0 "[ . 1 . 2]" 2
344 1 26 VAL MG2 1 27 HIS HA . . 4.990 3.709 3.283 4.132 . 0 0 "[ . 1 . 2]" 2
345 1 27 HIS HA 1 30 GLN H . . 4.150 3.902 3.758 4.121 . 0 0 "[ . 1 . 2]" 2
346 1 27 HIS HA 1 31 HIS H . . 4.820 4.497 4.053 4.791 . 0 0 "[ . 1 . 2]" 2
347 1 27 HIS HA 1 27 HIS HD2 . . 3.580 2.557 2.139 3.577 . 0 0 "[ . 1 . 2]" 2
348 1 27 HIS HA 1 30 GLN HB2 . . 3.560 2.964 2.799 3.175 . 0 0 "[ . 1 . 2]" 2
349 1 26 VAL MG1 1 27 HIS HA . . 4.630 3.556 3.164 3.885 . 0 0 "[ . 1 . 2]" 2
350 1 10 GLU HA 1 10 GLU QG . . 3.870 2.711 2.196 3.479 . 0 0 "[ . 1 . 2]" 2
351 1 24 GLN H 1 27 HIS HB3 . . 4.860 4.351 4.022 4.754 . 0 0 "[ . 1 . 2]" 2
352 1 22 TYR QE 1 27 HIS HB3 . . 4.690 3.682 3.226 3.952 . 0 0 "[ . 1 . 2]" 2
353 1 22 TYR HB2 1 27 HIS HB3 . . 4.550 3.699 3.031 4.548 . 0 0 "[ . 1 . 2]" 2
354 1 34 VAL H 1 34 VAL HB . . 3.750 3.619 3.596 3.686 . 0 0 "[ . 1 . 2]" 2
355 1 26 VAL HB 1 27 HIS H . . 4.880 4.160 3.943 4.297 . 0 0 "[ . 1 . 2]" 2
356 1 33 ARG HB3 1 34 VAL HA . . 5.500 4.422 4.098 5.502 0.002 6 0 "[ . 1 . 2]" 2
357 1 33 ARG HB3 1 34 VAL H . . 4.730 3.730 3.364 4.177 . 0 0 "[ . 1 . 2]" 2
358 1 33 ARG H 1 33 ARG HB3 . . 3.800 3.505 2.230 3.595 . 0 0 "[ . 1 . 2]" 2
359 1 33 ARG HB3 1 33 ARG QD . . 3.880 2.492 2.090 2.902 . 0 0 "[ . 1 . 2]" 2
360 1 33 ARG HB2 1 33 ARG QD . . 3.880 2.692 2.284 3.501 . 0 0 "[ . 1 . 2]" 2
361 1 33 ARG HB2 1 34 VAL HA . . 5.500 4.504 4.201 5.008 . 0 0 "[ . 1 . 2]" 2
362 1 17 GLU QB 1 35 HIS HB3 . . 5.090 3.111 2.691 3.917 . 0 0 "[ . 1 . 2]" 2
363 1 14 LYS QD 1 21 SER QB . . 4.550 3.852 3.048 4.549 . 0 0 "[ . 1 . 2]" 2
364 1 15 CYS HB3 1 31 HIS HD2 . . 3.940 3.509 3.091 3.941 0.001 13 0 "[ . 1 . 2]" 2
365 1 15 CYS HB3 1 22 TYR QE . . 4.870 4.005 3.393 4.528 . 0 0 "[ . 1 . 2]" 2
366 1 15 CYS HB3 1 20 LYS HB2 . . 4.100 2.789 2.554 2.976 . 0 0 "[ . 1 . 2]" 2
367 1 15 CYS HB3 1 28 LEU MD1 . . 3.760 3.232 2.929 3.648 . 0 0 "[ . 1 . 2]" 2
368 1 15 CYS HB2 1 18 CYS H . . 5.010 4.732 4.566 4.875 . 0 0 "[ . 1 . 2]" 2
369 1 15 CYS HB2 1 22 TYR QD . . 4.960 4.275 3.899 4.602 . 0 0 "[ . 1 . 2]" 2
370 1 15 CYS HB2 1 22 TYR QE . . 4.420 3.648 3.195 4.108 . 0 0 "[ . 1 . 2]" 2
371 1 15 CYS HB2 1 20 LYS HB2 . . 4.270 3.611 3.148 4.049 . 0 0 "[ . 1 . 2]" 2
372 1 11 LYS HA 1 23 ASN HA . . 3.850 3.674 3.237 3.853 0.003 17 0 "[ . 1 . 2]" 2
373 1 11 LYS HA 1 11 LYS HG2 . . 4.060 3.315 2.671 3.646 . 0 0 "[ . 1 . 2]" 2
374 1 20 LYS HA 1 20 LYS HD3 . . 4.760 4.162 3.904 4.559 . 0 0 "[ . 1 . 2]" 2
375 1 20 LYS HA 1 20 LYS HD2 . . 4.760 4.560 4.301 4.728 . 0 0 "[ . 1 . 2]" 2
376 1 27 HIS HA 1 30 GLN HB3 . . 4.620 4.473 4.218 4.619 . 0 0 "[ . 1 . 2]" 2
377 1 30 GLN HB3 1 31 HIS HB2 . . 5.500 5.221 5.005 5.459 . 0 0 "[ . 1 . 2]" 2
378 1 30 GLN HB3 1 33 ARG QD . . 5.500 4.294 3.343 5.391 . 0 0 "[ . 1 . 2]" 2
379 1 32 GLN H 1 32 GLN HB3 . . 3.740 3.588 3.571 3.598 . 0 0 "[ . 1 . 2]" 2
380 1 32 GLN HB3 1 33 ARG H . . 5.320 3.983 3.765 4.114 . 0 0 "[ . 1 . 2]" 2
381 1 29 THR HA 1 32 GLN HB3 . . 4.570 4.477 4.326 4.566 . 0 0 "[ . 1 . 2]" 2
382 1 30 GLN HB2 1 31 HIS HB2 . . 4.970 4.868 4.756 4.958 . 0 0 "[ . 1 . 2]" 2
383 1 30 GLN H 1 30 GLN HB3 . . 3.630 3.543 3.503 3.581 . 0 0 "[ . 1 . 2]" 2
384 1 30 GLN HB3 1 31 HIS H . . 4.000 3.627 3.265 3.974 . 0 0 "[ . 1 . 2]" 2
385 1 22 TYR QD 1 31 HIS HB3 . . 4.630 4.261 3.839 4.462 . 0 0 "[ . 1 . 2]" 2
386 1 28 LEU MD1 1 31 HIS HB3 . . 4.060 3.167 2.828 3.505 . 0 0 "[ . 1 . 2]" 2
387 1 31 HIS HB2 1 32 GLN H . . 4.180 4.084 3.905 4.180 . 0 0 "[ . 1 . 2]" 2
388 1 22 TYR QD 1 31 HIS HB2 . . 4.960 4.686 4.450 4.887 . 0 0 "[ . 1 . 2]" 2
389 1 28 LEU MD1 1 31 HIS HB2 . . 4.960 4.522 4.209 4.846 . 0 0 "[ . 1 . 2]" 2
390 1 33 ARG HA 1 33 ARG HG2 . . 3.910 2.558 2.222 3.857 . 0 0 "[ . 1 . 2]" 2
391 1 28 LEU HG 1 32 GLN HE21 . . 5.020 2.796 1.918 4.268 . 0 0 "[ . 1 . 2]" 2
392 1 28 LEU HG 1 32 GLN HG3 . . 3.950 2.896 2.641 3.360 . 0 0 "[ . 1 . 2]" 2
393 1 33 ARG HA 1 33 ARG HG3 . . 3.910 3.195 2.794 3.839 . 0 0 "[ . 1 . 2]" 2
394 1 25 ARG HA 1 25 ARG HG3 . . 4.240 3.357 2.347 3.905 . 0 0 "[ . 1 . 2]" 2
395 1 12 PRO HG3 1 23 ASN HA . . 5.010 4.430 3.942 4.989 . 0 0 "[ . 1 . 2]" 2
396 1 11 LYS HA 1 12 PRO HG3 . . 5.000 4.408 4.340 4.506 . 0 0 "[ . 1 . 2]" 2
397 1 11 LYS HA 1 12 PRO HG2 . . 5.000 4.416 4.290 4.557 . 0 0 "[ . 1 . 2]" 2
398 1 12 PRO HG2 1 23 ASN HA . . 5.010 3.957 3.506 4.463 . 0 0 "[ . 1 . 2]" 2
399 1 20 LYS HG3 1 31 HIS HE1 . . 4.570 3.600 3.221 4.570 . 0 0 "[ . 1 . 2]" 2
400 1 20 LYS H 1 20 LYS HG2 . . 4.110 4.005 3.740 4.109 . 0 0 "[ . 1 . 2]" 2
401 1 20 LYS HG2 1 21 SER H . . 4.400 3.995 3.377 4.278 . 0 0 "[ . 1 . 2]" 2
402 1 20 LYS HG2 1 22 TYR QE . . 4.960 4.743 4.499 4.954 . 0 0 "[ . 1 . 2]" 2
403 1 13 PHE QD 1 28 LEU MD2 . . 3.960 3.474 3.163 3.745 . 0 0 "[ . 1 . 2]" 2
404 1 28 LEU MD2 1 32 GLN HE21 . . 4.680 2.994 2.512 4.254 . 0 0 "[ . 1 . 2]" 2
405 1 15 CYS HA 1 28 LEU MD2 . . 4.490 3.436 2.941 3.824 . 0 0 "[ . 1 . 2]" 2
406 1 28 LEU HA 1 28 LEU MD2 . . 4.500 3.928 3.841 3.989 . 0 0 "[ . 1 . 2]" 2
407 1 13 PHE HB3 1 28 LEU MD2 . . 3.260 1.926 1.787 2.081 . 0 0 "[ . 1 . 2]" 2
408 1 13 PHE HB2 1 28 LEU MD2 . . 3.540 2.919 2.714 3.294 . 0 0 "[ . 1 . 2]" 2
409 1 39 LYS HA 1 40 PRO HD3 . . 3.320 2.265 2.254 2.307 . 0 0 "[ . 1 . 2]" 2
410 1 11 LYS HA 1 12 PRO HD3 . . 3.130 2.269 2.256 2.323 . 0 0 "[ . 1 . 2]" 2
411 1 12 PRO HD2 1 13 PHE H . . 4.420 2.748 2.652 2.884 . 0 0 "[ . 1 . 2]" 2
412 1 39 LYS HA 1 40 PRO HD2 . . 3.320 2.266 2.191 2.415 . 0 0 "[ . 1 . 2]" 2
413 1 11 LYS HA 1 12 PRO HD2 . . 3.130 2.280 2.121 2.454 . 0 0 "[ . 1 . 2]" 2
414 1 11 LYS HA 1 11 LYS HG3 . . 4.060 2.465 2.195 3.837 . 0 0 "[ . 1 . 2]" 2
415 1 14 LYS HG3 1 15 CYS H . . 4.410 3.166 2.618 3.720 . 0 0 "[ . 1 . 2]" 2
416 1 14 LYS HG3 1 19 GLY HA2 . . 4.680 4.474 3.943 4.674 . 0 0 "[ . 1 . 2]" 2
417 1 14 LYS HG2 1 21 SER QB . . 4.290 3.847 3.539 4.286 . 0 0 "[ . 1 . 2]" 2
418 1 42 GLY HA2 1 43 PRO QD . . 3.480 2.437 1.946 3.452 . 0 0 "[ . 1 . 2]" 2
419 1 9 GLY QA 1 10 GLU QB . . 5.060 4.018 3.694 4.446 . 0 0 "[ . 1 . 2]" 2
420 1 10 GLU H 1 10 GLU QB . . 3.670 2.581 2.205 3.412 . 0 0 "[ . 1 . 2]" 2
421 1 10 GLU HA 1 11 LYS QD . . 5.340 3.952 2.607 5.289 . 0 0 "[ . 1 . 2]" 2
422 1 10 GLU QB 1 11 LYS HA . . 5.090 4.453 4.023 4.854 . 0 0 "[ . 1 . 2]" 2
423 1 11 LYS H 1 11 LYS QG . . 4.470 3.204 2.019 3.831 . 0 0 "[ . 1 . 2]" 2
424 1 11 LYS H 1 11 LYS QD . . 4.370 2.742 1.860 3.868 . 0 0 "[ . 1 . 2]" 2
425 1 11 LYS HA 1 11 LYS QG . . 3.390 2.327 2.174 2.760 . 0 0 "[ . 1 . 2]" 2
426 1 11 LYS HA 1 12 PRO QG . . 4.350 3.931 3.844 4.037 . 0 0 "[ . 1 . 2]" 2
427 1 11 LYS QB 1 12 PRO QD . . 3.340 2.321 1.986 2.556 . 0 0 "[ . 1 . 2]" 2
428 1 11 LYS QG 1 12 PRO QD . . 4.020 2.967 2.584 3.946 . 0 0 "[ . 1 . 2]" 2
429 1 11 LYS QG 1 21 SER QB . . 4.180 3.409 2.168 3.860 . 0 0 "[ . 1 . 2]" 2
430 1 11 LYS QG 1 22 TYR H . . 5.340 3.761 3.263 4.429 . 0 0 "[ . 1 . 2]" 2
431 1 11 LYS QG 1 23 ASN QB . . 4.480 3.353 2.711 4.488 0.008 20 0 "[ . 1 . 2]" 2
432 1 11 LYS QD 1 21 SER HA . . 5.200 4.675 3.732 5.190 . 0 0 "[ . 1 . 2]" 2
433 1 11 LYS QD 1 21 SER QB . . 3.570 2.662 1.896 3.538 . 0 0 "[ . 1 . 2]" 2
434 1 12 PRO QB 1 13 PHE H . . 3.780 3.470 3.273 3.624 . 0 0 "[ . 1 . 2]" 2
435 1 12 PRO QB 1 13 PHE QD . . 4.230 3.587 3.128 3.824 . 0 0 "[ . 1 . 2]" 2
436 1 12 PRO QB 1 13 PHE QE . . 4.660 3.361 2.804 3.671 . 0 0 "[ . 1 . 2]" 2
437 1 12 PRO QB 1 13 PHE HZ . . 5.230 3.877 3.427 4.435 . 0 0 "[ . 1 . 2]" 2
438 1 12 PRO QG 1 13 PHE H . . 3.820 2.778 2.451 3.065 . 0 0 "[ . 1 . 2]" 2
439 1 12 PRO QG 1 13 PHE QD . . 3.750 2.857 2.338 3.230 . 0 0 "[ . 1 . 2]" 2
440 1 12 PRO QG 1 13 PHE QE . . 4.330 2.864 2.513 3.190 . 0 0 "[ . 1 . 2]" 2
441 1 12 PRO QG 1 23 ASN HA . . 4.210 3.694 3.279 4.157 . 0 0 "[ . 1 . 2]" 2
442 1 12 PRO QD 1 13 PHE H . . 3.640 2.695 2.607 2.819 . 0 0 "[ . 1 . 2]" 2
443 1 12 PRO QD 1 13 PHE QD . . 4.280 3.785 3.302 4.280 0.000 11 0 "[ . 1 . 2]" 2
444 1 12 PRO QD 1 13 PHE QE . . 4.820 4.372 3.921 4.753 . 0 0 "[ . 1 . 2]" 2
445 1 12 PRO QD 1 23 ASN HA . . 3.260 2.479 2.040 2.855 . 0 0 "[ . 1 . 2]" 2
446 1 13 PHE QD 1 25 ARG QB . . 4.990 3.661 3.019 4.761 . 0 0 "[ . 1 . 2]" 2
447 1 13 PHE QD 1 25 ARG QG . . 4.710 4.148 3.137 4.710 0.000 3 0 "[ . 1 . 2]" 2
448 1 13 PHE QE 1 25 ARG QB . . 4.110 3.009 2.479 4.091 . 0 0 "[ . 1 . 2]" 2
449 1 13 PHE QE 1 25 ARG QG . . 4.850 3.274 2.182 4.076 . 0 0 "[ . 1 . 2]" 2
450 1 13 PHE QE 1 25 ARG QD . . 4.540 3.635 2.433 4.534 . 0 0 "[ . 1 . 2]" 2
451 1 13 PHE HZ 1 25 ARG QB . . 4.490 3.050 2.250 4.486 . 0 0 "[ . 1 . 2]" 2
452 1 13 PHE HZ 1 25 ARG QG . . 5.340 3.366 2.017 4.819 . 0 0 "[ . 1 . 2]" 2
453 1 15 CYS HA 1 16 GLY QA . . 4.680 3.914 3.887 3.941 . 0 0 "[ . 1 . 2]" 2
454 1 15 CYS HA 1 32 GLN QE . . 4.140 3.174 2.344 3.898 . 0 0 "[ . 1 . 2]" 2
455 1 17 GLU H 1 17 GLU QG . . 3.670 2.779 1.889 3.669 . 0 0 "[ . 1 . 2]" 2
456 1 17 GLU QB 1 18 CYS QB . . 4.220 3.449 3.379 3.513 . 0 0 "[ . 1 . 2]" 2
457 1 18 CYS H 1 18 CYS QB . . 3.430 2.865 2.725 2.958 . 0 0 "[ . 1 . 2]" 2
458 1 18 CYS QB 1 19 GLY H . . 3.960 3.366 3.315 3.418 . 0 0 "[ . 1 . 2]" 2
459 1 18 CYS QB 1 35 HIS HE1 . . 3.030 2.143 1.985 2.357 . 0 0 "[ . 1 . 2]" 2
460 1 20 LYS QD 1 22 TYR QE . . 4.630 3.333 2.914 3.722 . 0 0 "[ . 1 . 2]" 2
461 1 20 LYS QD 1 31 HIS HE1 . . 3.500 2.335 1.991 2.936 . 0 0 "[ . 1 . 2]" 2
462 1 23 ASN QB 1 24 GLN H . . 3.620 2.973 2.546 3.497 . 0 0 "[ . 1 . 2]" 2
463 1 23 ASN QB 1 24 GLN QB . . 5.180 4.214 3.761 4.766 . 0 0 "[ . 1 . 2]" 2
464 1 23 ASN QB 1 24 GLN QG . . 4.300 3.392 2.657 4.292 . 0 0 "[ . 1 . 2]" 2
465 1 24 GLN H 1 24 GLN QB . . 3.280 2.397 2.278 2.606 . 0 0 "[ . 1 . 2]" 2
466 1 24 GLN H 1 24 GLN QG . . 3.750 3.137 2.521 3.740 . 0 0 "[ . 1 . 2]" 2
467 1 24 GLN HA 1 24 GLN QG . . 3.680 2.497 2.152 3.055 . 0 0 "[ . 1 . 2]" 2
468 1 24 GLN QB 1 26 VAL MG1 . . 3.820 2.174 1.918 2.470 . 0 0 "[ . 1 . 2]" 2
469 1 24 GLN QB 1 27 HIS H . . 3.290 2.810 2.515 2.947 . 0 0 "[ . 1 . 2]" 2
470 1 24 GLN QB 1 27 HIS HB2 . . 4.470 2.647 2.196 3.018 . 0 0 "[ . 1 . 2]" 2
471 1 25 ARG HA 1 25 ARG QG . . 3.510 2.948 2.164 3.397 . 0 0 "[ . 1 . 2]" 2
472 1 25 ARG QB 1 26 VAL HA . . 4.470 4.139 3.794 4.445 . 0 0 "[ . 1 . 2]" 2
473 1 26 VAL MG2 1 30 GLN QG . . 4.010 2.722 2.206 3.235 . 0 0 "[ . 1 . 2]" 2
474 1 27 HIS HA 1 30 GLN QG . . 4.740 3.961 3.516 4.419 . 0 0 "[ . 1 . 2]" 2
475 1 28 LEU HG 1 32 GLN QE . . 4.300 2.617 1.910 3.622 . 0 0 "[ . 1 . 2]" 2
476 1 28 LEU MD1 1 32 GLN QE . . 3.990 2.665 2.086 3.676 . 0 0 "[ . 1 . 2]" 2
477 1 28 LEU MD2 1 32 GLN QE . . 3.910 2.689 2.270 3.436 . 0 0 "[ . 1 . 2]" 2
478 1 29 THR HA 1 32 GLN QE . . 4.670 3.710 2.804 4.507 . 0 0 "[ . 1 . 2]" 2
479 1 30 GLN H 1 30 GLN QG . . 3.320 2.647 2.407 2.822 . 0 0 "[ . 1 . 2]" 2
480 1 30 GLN HA 1 30 GLN QG . . 3.440 2.416 2.135 2.825 . 0 0 "[ . 1 . 2]" 2
481 1 30 GLN HA 1 33 ARG QB . . 5.010 3.938 3.186 4.323 . 0 0 "[ . 1 . 2]" 2
482 1 30 GLN HA 1 33 ARG QG . . 3.570 2.631 2.134 3.571 0.001 6 0 "[ . 1 . 2]" 2
483 1 30 GLN QG 1 31 HIS H . . 5.240 4.333 4.239 4.427 . 0 0 "[ . 1 . 2]" 2
484 1 31 HIS HA 1 34 VAL QG . . 3.850 3.061 2.321 3.397 . 0 0 "[ . 1 . 2]" 2
485 1 31 HIS HE1 1 34 VAL QG . . 3.440 2.775 2.424 3.104 . 0 0 "[ . 1 . 2]" 2
486 1 32 GLN H 1 33 ARG QG . . 4.810 4.325 3.767 4.682 . 0 0 "[ . 1 . 2]" 2
487 1 32 GLN HB3 1 32 GLN QE . . 4.460 3.865 2.912 4.123 . 0 0 "[ . 1 . 2]" 2
488 1 32 GLN QE 1 32 GLN HG2 . . 3.330 2.414 2.117 2.856 . 0 0 "[ . 1 . 2]" 2
489 1 33 ARG H 1 33 ARG QB . . 3.070 2.369 2.189 2.571 . 0 0 "[ . 1 . 2]" 2
490 1 33 ARG H 1 33 ARG QG . . 3.320 2.366 1.942 2.762 . 0 0 "[ . 1 . 2]" 2
491 1 33 ARG HA 1 33 ARG QG . . 3.390 2.441 2.179 3.277 . 0 0 "[ . 1 . 2]" 2
492 1 33 ARG QB 1 34 VAL H . . 3.880 2.853 2.408 3.496 . 0 0 "[ . 1 . 2]" 2
493 1 33 ARG QG 1 34 VAL H . . 4.860 4.157 2.406 4.425 . 0 0 "[ . 1 . 2]" 2
494 1 34 VAL HA 1 34 VAL QG . . 2.870 2.367 2.296 2.449 . 0 0 "[ . 1 . 2]" 2
495 1 34 VAL QG 1 35 HIS H . . 3.580 2.168 1.861 2.565 . 0 0 "[ . 1 . 2]" 2
496 1 34 VAL QG 1 35 HIS HE1 . . 4.300 2.730 2.532 2.886 . 0 0 "[ . 1 . 2]" 2
497 1 38 GLU H 1 38 GLU QB . . 3.500 2.540 2.144 3.034 . 0 0 "[ . 1 . 2]" 2
498 1 38 GLU HA 1 38 GLU QG . . 3.740 2.746 2.153 3.422 . 0 0 "[ . 1 . 2]" 2
499 1 38 GLU QB 1 39 LYS H . . 4.410 3.413 2.105 4.045 . 0 0 "[ . 1 . 2]" 2
500 1 39 LYS H 1 39 LYS QB . . 3.620 2.625 2.119 3.239 . 0 0 "[ . 1 . 2]" 2
501 1 39 LYS HA 1 40 PRO QD . . 2.880 2.017 1.979 2.099 . 0 0 "[ . 1 . 2]" 2
502 1 39 LYS QB 1 40 PRO QD . . 3.440 2.478 2.022 3.191 . 0 0 "[ . 1 . 2]" 2
503 1 39 LYS QG 1 40 PRO QD . . 4.580 3.158 1.814 4.073 . 0 0 "[ . 1 . 2]" 2
504 1 42 GLY QA 1 43 PRO QD . . 3.030 2.004 1.910 2.164 . 0 0 "[ . 1 . 2]" 2
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