NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
521258 |
2l44   |
17228 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l44
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 6
_Distance_constraint_stats_list.Viol_count 60
_Distance_constraint_stats_list.Viol_total 141.920
_Distance_constraint_stats_list.Viol_max 0.171
_Distance_constraint_stats_list.Viol_rms 0.0615
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0591
_Distance_constraint_stats_list.Viol_average_violations_only 0.1183
_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 3 CYS 2.045 0.119 15 0 "[ . 1 . 2]"
1 6 CYS 5.051 0.171 17 0 "[ . 1 . 2]"
1 11 HIS 4.234 0.132 20 0 "[ . 1 . 2]"
1 16 CYS 2.862 0.171 17 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 CYS SG 1 6 CYS SG . . 3.550 3.527 3.501 3.548 . 0 0 "[ . 1 . 2]" 1
2 1 3 CYS SG 1 11 HIS NE2 . . 3.650 3.752 3.726 3.769 0.119 15 0 "[ . 1 . 2]" 1
3 1 3 CYS SG 1 16 CYS SG . . 3.550 3.512 3.498 3.529 . 0 0 "[ . 1 . 2]" 1
4 1 6 CYS SG 1 11 HIS NE2 . . 3.650 3.759 3.739 3.782 0.132 20 0 "[ . 1 . 2]" 1
5 1 6 CYS SG 1 16 CYS SG . . 3.550 3.693 3.665 3.721 0.171 17 0 "[ . 1 . 2]" 1
6 1 11 HIS NE2 1 16 CYS SG . . 3.650 3.603 3.538 3.625 . 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 282
_Distance_constraint_stats_list.Viol_count 262
_Distance_constraint_stats_list.Viol_total 78.652
_Distance_constraint_stats_list.Viol_max 0.113
_Distance_constraint_stats_list.Viol_rms 0.0044
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0150
_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 2 GLY 0.008 0.004 18 0 "[ . 1 . 2]"
1 3 CYS 0.500 0.036 18 0 "[ . 1 . 2]"
1 4 TRP 0.791 0.081 20 0 "[ . 1 . 2]"
1 5 LYS 0.282 0.081 20 0 "[ . 1 . 2]"
1 6 CYS 0.065 0.038 20 0 "[ . 1 . 2]"
1 7 GLY 0.300 0.033 17 0 "[ . 1 . 2]"
1 8 LYS 0.693 0.036 18 0 "[ . 1 . 2]"
1 9 GLU 0.059 0.026 10 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 HIS 1.853 0.113 20 0 "[ . 1 . 2]"
1 12 GLN 0.905 0.067 20 0 "[ . 1 . 2]"
1 13 MET 0.537 0.057 19 0 "[ . 1 . 2]"
1 14 LYS 0.121 0.012 18 0 "[ . 1 . 2]"
1 15 ASP 0.127 0.012 18 0 "[ . 1 . 2]"
1 16 CYS 0.430 0.057 19 0 "[ . 1 . 2]"
1 17 THR 0.703 0.113 20 0 "[ . 1 . 2]"
1 18 GLU 0.388 0.063 20 0 "[ . 1 . 2]"
1 19 ARG 0.005 0.005 12 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 12 GLN HG2 1 13 MET HA . . 4.880 4.726 4.651 4.844 . 0 0 "[ . 1 . 2]" 2
2 1 18 GLU HG2 1 19 ARG H . . 4.860 4.107 2.633 4.865 0.005 12 0 "[ . 1 . 2]" 2
3 1 13 MET HB2 1 16 CYS H . . 5.160 4.818 4.776 4.884 . 0 0 "[ . 1 . 2]" 2
4 1 13 MET HB2 1 16 CYS HB2 . . 4.530 4.194 4.146 4.275 . 0 0 "[ . 1 . 2]" 2
5 1 6 CYS HB2 1 8 LYS QZ . . 4.650 3.394 3.311 3.546 . 0 0 "[ . 1 . 2]" 2
6 1 4 TRP HZ2 1 18 GLU HG3 . . 5.500 4.961 3.772 5.512 0.012 18 0 "[ . 1 . 2]" 2
7 1 4 TRP HB3 1 13 MET HB2 . . 4.510 4.521 4.514 4.547 0.037 20 0 "[ . 1 . 2]" 2
8 1 11 HIS HD2 1 12 GLN QB . . 5.340 4.464 4.431 4.499 . 0 0 "[ . 1 . 2]" 2
9 1 3 CYS HA 1 13 MET HB2 . . 4.790 4.452 4.168 4.723 . 0 0 "[ . 1 . 2]" 2
10 1 2 GLY HA2 1 3 CYS H . . 3.540 2.946 2.274 3.537 . 0 0 "[ . 1 . 2]" 2
11 1 3 CYS H 1 3 CYS HB2 . . 3.360 2.190 2.073 2.349 . 0 0 "[ . 1 . 2]" 2
12 1 3 CYS HA 1 13 MET HB3 . . 3.690 2.852 2.548 3.121 . 0 0 "[ . 1 . 2]" 2
13 1 3 CYS HA 1 4 TRP H . . 3.170 2.757 2.694 2.783 . 0 0 "[ . 1 . 2]" 2
14 1 3 CYS HA 1 4 TRP HD1 . . 4.990 3.562 3.408 4.164 . 0 0 "[ . 1 . 2]" 2
15 1 3 CYS HA 1 11 HIS HD2 . . 5.050 4.597 4.450 4.850 . 0 0 "[ . 1 . 2]" 2
16 1 3 CYS HB2 1 4 TRP H . . 4.880 3.606 3.575 3.665 . 0 0 "[ . 1 . 2]" 2
17 1 4 TRP H 1 13 MET HB3 . . 5.130 3.428 3.356 3.531 . 0 0 "[ . 1 . 2]" 2
18 1 3 CYS HB2 1 9 GLU H . . 4.400 4.034 3.812 4.171 . 0 0 "[ . 1 . 2]" 2
19 1 3 CYS HB2 1 8 LYS QZ . . 4.620 3.468 3.373 3.551 . 0 0 "[ . 1 . 2]" 2
20 1 3 CYS H 1 3 CYS HB3 . . 3.150 2.986 2.952 3.116 . 0 0 "[ . 1 . 2]" 2
21 1 3 CYS HB3 1 5 LYS H . . 4.720 2.503 2.435 2.610 . 0 0 "[ . 1 . 2]" 2
22 1 3 CYS HB3 1 6 CYS H . . 4.200 2.045 1.938 2.104 . 0 0 "[ . 1 . 2]" 2
23 1 3 CYS HB3 1 9 GLU H . . 4.820 4.642 4.393 4.834 0.014 5 0 "[ . 1 . 2]" 2
24 1 3 CYS HB3 1 8 LYS QZ . . 4.690 4.709 4.695 4.726 0.036 18 0 "[ . 1 . 2]" 2
25 1 13 MET H 1 16 CYS HB3 . . 5.500 5.504 5.413 5.557 0.057 19 0 "[ . 1 . 2]" 2
26 1 4 TRP H 1 4 TRP HB3 . . 3.630 3.039 2.942 3.106 . 0 0 "[ . 1 . 2]" 2
27 1 4 TRP H 1 4 TRP HB2 . . 3.770 3.732 3.726 3.770 0.000 20 0 "[ . 1 . 2]" 2
28 1 4 TRP H 1 4 TRP HD1 . . 4.200 2.307 2.202 2.889 . 0 0 "[ . 1 . 2]" 2
29 1 4 TRP H 1 4 TRP HE3 . . 5.300 5.074 4.852 5.165 . 0 0 "[ . 1 . 2]" 2
30 1 4 TRP H 1 5 LYS QB . . 4.840 4.295 4.245 4.327 . 0 0 "[ . 1 . 2]" 2
31 1 4 TRP H 1 13 MET HB2 . . 5.160 4.364 4.147 4.519 . 0 0 "[ . 1 . 2]" 2
32 1 4 TRP HA 1 4 TRP HE3 . . 4.580 4.474 4.054 4.541 . 0 0 "[ . 1 . 2]" 2
33 1 4 TRP HB3 1 4 TRP HD1 . . 3.650 2.760 2.614 2.785 . 0 0 "[ . 1 . 2]" 2
34 1 4 TRP HB2 1 4 TRP HE3 . . 3.560 2.475 2.453 2.663 . 0 0 "[ . 1 . 2]" 2
35 1 4 TRP HD1 1 5 LYS QD . . 3.960 3.290 3.115 3.397 . 0 0 "[ . 1 . 2]" 2
36 1 4 TRP HE3 1 5 LYS QB . . 3.730 3.231 3.122 3.380 . 0 0 "[ . 1 . 2]" 2
37 1 8 LYS QZ 1 11 HIS H . . 3.700 1.859 1.813 2.079 . 0 0 "[ . 1 . 2]" 2
38 1 11 HIS HE1 1 16 CYS HA . . 4.820 4.575 4.324 4.870 0.050 20 0 "[ . 1 . 2]" 2
39 1 3 CYS HA 1 5 LYS H . . 4.730 4.437 4.347 4.469 . 0 0 "[ . 1 . 2]" 2
40 1 4 TRP H 1 5 LYS H . . 4.270 1.926 1.878 1.954 . 0 0 "[ . 1 . 2]" 2
41 1 4 TRP HB3 1 5 LYS H . . 4.240 4.163 4.105 4.197 . 0 0 "[ . 1 . 2]" 2
42 1 4 TRP HB2 1 5 LYS H . . 4.470 4.023 3.983 4.145 . 0 0 "[ . 1 . 2]" 2
43 1 5 LYS H 1 5 LYS QB . . 3.480 2.844 2.821 2.862 . 0 0 "[ . 1 . 2]" 2
44 1 5 LYS H 1 6 CYS H . . 3.840 1.847 1.835 1.870 . 0 0 "[ . 1 . 2]" 2
45 1 4 TRP HE3 1 5 LYS HA . . 4.440 4.172 3.300 4.306 . 0 0 "[ . 1 . 2]" 2
46 1 5 LYS HA 1 5 LYS QD . . 3.940 3.631 3.613 3.671 . 0 0 "[ . 1 . 2]" 2
47 1 5 LYS H 1 5 LYS QZ . . 4.800 4.281 3.654 4.343 . 0 0 "[ . 1 . 2]" 2
48 1 4 TRP HE3 1 5 LYS QD . . 4.380 4.193 4.130 4.300 . 0 0 "[ . 1 . 2]" 2
49 1 5 LYS H 1 5 LYS QD . . 3.710 1.910 1.873 1.979 . 0 0 "[ . 1 . 2]" 2
50 1 5 LYS QB 1 5 LYS QD . . 2.900 2.169 2.112 2.192 . 0 0 "[ . 1 . 2]" 2
51 1 5 LYS QE 1 5 LYS QG . . 3.310 2.397 2.099 2.428 . 0 0 "[ . 1 . 2]" 2
52 1 4 TRP HD1 1 5 LYS QG . . 5.500 5.472 5.298 5.581 0.081 20 0 "[ . 1 . 2]" 2
53 1 4 TRP HZ3 1 5 LYS QG . . 5.500 5.141 5.046 5.362 . 0 0 "[ . 1 . 2]" 2
54 1 5 LYS H 1 5 LYS QG . . 4.360 3.131 2.959 3.172 . 0 0 "[ . 1 . 2]" 2
55 1 5 LYS HA 1 5 LYS QG . . 3.700 3.422 3.417 3.426 . 0 0 "[ . 1 . 2]" 2
56 1 5 LYS QB 1 5 LYS QG . . 2.400 2.011 2.010 2.016 . 0 0 "[ . 1 . 2]" 2
57 1 3 CYS HB2 1 6 CYS H . . 4.640 3.508 3.410 3.545 . 0 0 "[ . 1 . 2]" 2
58 1 5 LYS QD 1 6 CYS H . . 2.400 2.023 1.930 2.438 0.038 20 0 "[ . 1 . 2]" 2
59 1 5 LYS QG 1 6 CYS H . . 3.020 2.493 2.463 2.528 . 0 0 "[ . 1 . 2]" 2
60 1 6 CYS H 1 6 CYS HB2 . . 3.950 2.519 2.472 2.539 . 0 0 "[ . 1 . 2]" 2
61 1 6 CYS H 1 7 GLY H . . 4.710 3.954 2.827 4.601 . 0 0 "[ . 1 . 2]" 2
62 1 3 CYS H 1 9 GLU H . . 4.690 3.716 3.097 4.048 . 0 0 "[ . 1 . 2]" 2
63 1 7 GLY H 1 9 GLU H . . 4.780 4.049 3.213 4.562 . 0 0 "[ . 1 . 2]" 2
64 1 6 CYS HB2 1 8 LYS H . . 5.500 4.085 3.386 4.710 . 0 0 "[ . 1 . 2]" 2
65 1 6 CYS HB2 1 9 GLU H . . 5.500 3.292 3.084 3.671 . 0 0 "[ . 1 . 2]" 2
66 1 6 CYS HB3 1 7 GLY H . . 4.750 3.482 3.074 3.866 . 0 0 "[ . 1 . 2]" 2
67 1 6 CYS HB3 1 8 LYS H . . 4.510 3.147 2.751 3.538 . 0 0 "[ . 1 . 2]" 2
68 1 6 CYS HB3 1 9 GLU H . . 4.950 3.374 2.926 3.954 . 0 0 "[ . 1 . 2]" 2
69 1 3 CYS H 1 6 CYS HB2 . . 4.960 3.584 3.371 3.806 . 0 0 "[ . 1 . 2]" 2
70 1 6 CYS HB2 1 7 GLY H . . 5.260 3.662 2.080 4.432 . 0 0 "[ . 1 . 2]" 2
71 1 7 GLY H 1 8 LYS H . . 3.970 2.818 2.598 2.960 . 0 0 "[ . 1 . 2]" 2
72 1 3 CYS H 1 9 GLU HA . . 2.770 2.296 1.947 2.796 0.026 10 0 "[ . 1 . 2]" 2
73 1 2 GLY HA3 1 3 CYS H . . 3.540 2.646 2.214 3.544 0.004 18 0 "[ . 1 . 2]" 2
74 1 8 LYS H 1 8 LYS HB3 . . 2.850 2.725 2.712 2.829 . 0 0 "[ . 1 . 2]" 2
75 1 8 LYS QZ 1 9 GLU H . . 3.280 2.844 2.626 2.945 . 0 0 "[ . 1 . 2]" 2
76 1 8 LYS QD 1 9 GLU H . . 4.830 4.169 4.089 4.324 . 0 0 "[ . 1 . 2]" 2
77 1 8 LYS HA 1 8 LYS HB2 . . 2.900 2.566 2.538 2.572 . 0 0 "[ . 1 . 2]" 2
78 1 8 LYS HA 1 8 LYS QD . . 4.640 4.418 4.268 4.485 . 0 0 "[ . 1 . 2]" 2
79 1 8 LYS HA 1 8 LYS QG . . 3.460 3.317 3.314 3.328 . 0 0 "[ . 1 . 2]" 2
80 1 8 LYS H 1 8 LYS HB2 . . 3.900 3.577 3.575 3.582 . 0 0 "[ . 1 . 2]" 2
81 1 8 LYS HB2 1 9 GLU H . . 4.210 3.582 3.498 3.738 . 0 0 "[ . 1 . 2]" 2
82 1 8 LYS HB2 1 8 LYS QZ . . 3.670 2.972 2.656 3.441 . 0 0 "[ . 1 . 2]" 2
83 1 8 LYS HB2 1 8 LYS QD . . 3.130 2.465 2.090 2.723 . 0 0 "[ . 1 . 2]" 2
84 1 8 LYS HB3 1 8 LYS QE . . 4.640 3.569 3.162 4.318 . 0 0 "[ . 1 . 2]" 2
85 1 8 LYS H 1 8 LYS QZ . . 4.390 4.248 4.081 4.376 . 0 0 "[ . 1 . 2]" 2
86 1 8 LYS HB3 1 8 LYS QZ . . 4.310 4.017 3.846 4.254 . 0 0 "[ . 1 . 2]" 2
87 1 8 LYS QG 1 8 LYS QZ . . 4.190 2.007 1.985 2.034 . 0 0 "[ . 1 . 2]" 2
88 1 8 LYS H 1 8 LYS QD . . 3.990 3.887 3.817 3.985 . 0 0 "[ . 1 . 2]" 2
89 1 8 LYS H 1 8 LYS QE . . 5.500 4.720 4.556 4.815 . 0 0 "[ . 1 . 2]" 2
90 1 8 LYS QD 1 8 LYS QG . . 2.400 2.028 2.015 2.056 . 0 0 "[ . 1 . 2]" 2
91 1 8 LYS H 1 8 LYS QG . . 4.170 2.005 1.950 2.098 . 0 0 "[ . 1 . 2]" 2
92 1 8 LYS QG 1 9 GLU H . . 4.500 1.989 1.921 2.149 . 0 0 "[ . 1 . 2]" 2
93 1 8 LYS H 1 8 LYS HA . . 2.860 2.763 2.753 2.873 0.013 18 0 "[ . 1 . 2]" 2
94 1 9 GLU H 1 9 GLU HA . . 2.520 2.278 2.274 2.281 . 0 0 "[ . 1 . 2]" 2
95 1 9 GLU HA 1 9 GLU HG2 . . 3.900 2.522 2.167 3.453 . 0 0 "[ . 1 . 2]" 2
96 1 9 GLU HA 1 10 GLY H . . 3.550 2.239 2.162 2.273 . 0 0 "[ . 1 . 2]" 2
97 1 5 LYS QB 1 6 CYS H . . 3.900 3.521 3.499 3.587 . 0 0 "[ . 1 . 2]" 2
98 1 9 GLU H 1 9 GLU HG2 . . 4.600 3.695 2.638 4.546 . 0 0 "[ . 1 . 2]" 2
99 1 9 GLU H 1 9 GLU HG3 . . 4.600 3.285 2.625 4.395 . 0 0 "[ . 1 . 2]" 2
100 1 9 GLU HA 1 9 GLU HG3 . . 3.900 2.956 2.152 3.729 . 0 0 "[ . 1 . 2]" 2
101 1 9 GLU HA 1 11 HIS H . . 4.320 4.141 3.938 4.324 0.004 16 0 "[ . 1 . 2]" 2
102 1 10 GLY H 1 11 HIS H . . 4.590 2.032 1.906 2.168 . 0 0 "[ . 1 . 2]" 2
103 1 11 HIS HD2 1 13 MET HA . . 3.620 3.459 3.357 3.513 . 0 0 "[ . 1 . 2]" 2
104 1 8 LYS QZ 1 11 HIS HA . . 5.500 4.149 4.049 4.350 . 0 0 "[ . 1 . 2]" 2
105 1 11 HIS HA 1 11 HIS QB . . 2.630 2.184 2.184 2.185 . 0 0 "[ . 1 . 2]" 2
106 1 11 HIS HA 1 12 GLN H . . 3.400 2.657 2.624 2.663 . 0 0 "[ . 1 . 2]" 2
107 1 3 CYS HB2 1 11 HIS HD2 . . 4.460 4.085 3.873 4.370 . 0 0 "[ . 1 . 2]" 2
108 1 11 HIS HD2 1 16 CYS HB3 . . 4.490 4.337 4.259 4.401 . 0 0 "[ . 1 . 2]" 2
109 1 11 HIS H 1 11 HIS HD2 . . 4.150 3.925 3.833 4.027 . 0 0 "[ . 1 . 2]" 2
110 1 11 HIS HD2 1 16 CYS H . . 4.540 3.779 3.567 3.957 . 0 0 "[ . 1 . 2]" 2
111 1 8 LYS QZ 1 11 HIS HD2 . . 4.550 4.132 3.954 4.279 . 0 0 "[ . 1 . 2]" 2
112 1 6 CYS HB3 1 8 LYS QZ . . 4.780 3.205 3.071 3.416 . 0 0 "[ . 1 . 2]" 2
113 1 8 LYS QZ 1 11 HIS QB . . 5.310 3.296 3.219 3.408 . 0 0 "[ . 1 . 2]" 2
114 1 11 HIS QB 1 11 HIS HD2 . . 3.210 2.848 2.816 2.899 . 0 0 "[ . 1 . 2]" 2
115 1 11 HIS QB 1 12 GLN H . . 3.290 1.936 1.929 1.996 . 0 0 "[ . 1 . 2]" 2
116 1 11 HIS QB 1 16 CYS H . . 5.170 5.117 4.914 5.189 0.019 16 0 "[ . 1 . 2]" 2
117 1 11 HIS HD2 1 12 GLN H . . 4.740 3.223 3.171 3.271 . 0 0 "[ . 1 . 2]" 2
118 1 12 GLN H 1 12 GLN QB . . 2.400 2.281 2.266 2.301 . 0 0 "[ . 1 . 2]" 2
119 1 11 HIS HD2 1 12 GLN HA . . 4.390 3.922 3.816 4.015 . 0 0 "[ . 1 . 2]" 2
120 1 12 GLN HA 1 12 GLN HG3 . . 3.200 2.586 2.558 2.600 . 0 0 "[ . 1 . 2]" 2
121 1 12 GLN HA 1 12 GLN HG2 . . 3.720 3.593 3.563 3.615 . 0 0 "[ . 1 . 2]" 2
122 1 12 GLN HA 1 13 MET H . . 3.440 2.242 2.201 2.259 . 0 0 "[ . 1 . 2]" 2
123 1 12 GLN H 1 12 GLN HG3 . . 4.570 4.479 4.467 4.499 . 0 0 "[ . 1 . 2]" 2
124 1 12 GLN HG3 1 14 LYS H . . 4.510 2.301 2.190 2.465 . 0 0 "[ . 1 . 2]" 2
125 1 12 GLN H 1 12 GLN HG2 . . 4.370 4.286 4.272 4.320 . 0 0 "[ . 1 . 2]" 2
126 1 12 GLN QB 1 12 GLN HG2 . . 2.770 2.205 2.199 2.216 . 0 0 "[ . 1 . 2]" 2
127 1 12 GLN HG2 1 13 MET H . . 4.580 3.276 3.187 3.442 . 0 0 "[ . 1 . 2]" 2
128 1 12 GLN HG2 1 14 LYS H . . 4.980 1.962 1.939 2.036 . 0 0 "[ . 1 . 2]" 2
129 1 12 GLN HG2 1 15 ASP H . . 5.040 2.323 2.147 2.510 . 0 0 "[ . 1 . 2]" 2
130 1 12 GLN QB 1 12 GLN HG3 . . 2.500 2.473 2.464 2.478 . 0 0 "[ . 1 . 2]" 2
131 1 12 GLN QB 1 15 ASP H . . 4.920 2.890 2.832 2.945 . 0 0 "[ . 1 . 2]" 2
132 1 3 CYS HA 1 13 MET H . . 4.520 3.368 3.150 3.652 . 0 0 "[ . 1 . 2]" 2
133 1 12 GLN HG3 1 13 MET H . . 3.980 2.104 2.040 2.289 . 0 0 "[ . 1 . 2]" 2
134 1 12 GLN QB 1 13 MET H . . 3.890 3.535 3.506 3.616 . 0 0 "[ . 1 . 2]" 2
135 1 13 MET H 1 13 MET HB3 . . 3.940 2.577 2.548 2.667 . 0 0 "[ . 1 . 2]" 2
136 1 13 MET H 1 13 MET HB2 . . 3.630 3.589 3.582 3.592 . 0 0 "[ . 1 . 2]" 2
137 1 13 MET HA 1 15 ASP H . . 4.980 4.145 4.100 4.256 . 0 0 "[ . 1 . 2]" 2
138 1 13 MET HA 1 16 CYS HB3 . . 3.380 2.871 2.741 2.942 . 0 0 "[ . 1 . 2]" 2
139 1 4 TRP HD1 1 13 MET HB3 . . 4.930 2.059 1.995 2.386 . 0 0 "[ . 1 . 2]" 2
140 1 4 TRP HD1 1 13 MET HB2 . . 4.700 2.294 2.136 2.510 . 0 0 "[ . 1 . 2]" 2
141 1 13 MET HB2 1 14 LYS H . . 4.600 3.652 3.522 3.720 . 0 0 "[ . 1 . 2]" 2
142 1 5 LYS H 1 6 CYS HB2 . . 4.630 4.040 3.954 4.110 . 0 0 "[ . 1 . 2]" 2
143 1 13 MET H 1 14 LYS H . . 4.000 2.736 2.649 2.822 . 0 0 "[ . 1 . 2]" 2
144 1 14 LYS H 1 14 LYS QD . . 4.470 4.404 4.328 4.478 0.008 16 0 "[ . 1 . 2]" 2
145 1 14 LYS H 1 14 LYS HB2 . . 3.680 2.307 2.235 2.365 . 0 0 "[ . 1 . 2]" 2
146 1 14 LYS H 1 15 ASP H . . 4.370 2.697 2.665 2.735 . 0 0 "[ . 1 . 2]" 2
147 1 14 LYS HA 1 14 LYS HG2 . . 2.690 2.282 2.225 2.335 . 0 0 "[ . 1 . 2]" 2
148 1 14 LYS HA 1 14 LYS QD . . 3.240 3.229 3.136 3.243 0.003 8 0 "[ . 1 . 2]" 2
149 1 8 LYS HB3 1 8 LYS QD . . 2.700 2.588 2.499 2.693 . 0 0 "[ . 1 . 2]" 2
150 1 14 LYS HB2 1 14 LYS HG3 . . 2.950 2.285 2.269 2.313 . 0 0 "[ . 1 . 2]" 2
151 1 14 LYS HB2 1 15 ASP H . . 4.590 3.792 3.705 3.862 . 0 0 "[ . 1 . 2]" 2
152 1 14 LYS H 1 14 LYS HG3 . . 4.720 4.497 4.452 4.538 . 0 0 "[ . 1 . 2]" 2
153 1 14 LYS QD 1 14 LYS HG3 . . 2.550 2.441 2.154 2.502 . 0 0 "[ . 1 . 2]" 2
154 1 14 LYS HG3 1 15 ASP H . . 5.280 5.172 5.127 5.210 . 0 0 "[ . 1 . 2]" 2
155 1 14 LYS H 1 14 LYS HB3 . . 3.760 2.758 2.686 2.851 . 0 0 "[ . 1 . 2]" 2
156 1 14 LYS HB3 1 14 LYS QD . . 3.320 2.172 2.085 2.279 . 0 0 "[ . 1 . 2]" 2
157 1 14 LYS HB3 1 14 LYS HG3 . . 2.980 2.606 2.564 2.631 . 0 0 "[ . 1 . 2]" 2
158 1 14 LYS H 1 14 LYS HG2 . . 4.370 4.287 4.201 4.338 . 0 0 "[ . 1 . 2]" 2
159 1 14 LYS QD 1 14 LYS HG2 . . 2.770 2.236 2.145 2.529 . 0 0 "[ . 1 . 2]" 2
160 1 14 LYS HG2 1 15 ASP H . . 5.010 4.812 4.772 4.931 . 0 0 "[ . 1 . 2]" 2
161 1 11 HIS HD2 1 15 ASP H . . 4.910 4.540 4.386 4.750 . 0 0 "[ . 1 . 2]" 2
162 1 11 HIS QB 1 15 ASP H . . 5.190 4.979 4.823 5.150 . 0 0 "[ . 1 . 2]" 2
163 1 14 LYS HB3 1 15 ASP H . . 2.750 2.747 2.661 2.762 0.012 18 0 "[ . 1 . 2]" 2
164 1 15 ASP H 1 16 CYS HA . . 4.840 4.639 4.577 4.708 . 0 0 "[ . 1 . 2]" 2
165 1 15 ASP H 1 16 CYS HB2 . . 4.590 4.363 4.295 4.412 . 0 0 "[ . 1 . 2]" 2
166 1 15 ASP H 1 15 ASP HB2 . . 3.930 2.564 2.429 2.735 . 0 0 "[ . 1 . 2]" 2
167 1 15 ASP H 1 15 ASP HB3 . . 3.930 3.171 2.721 3.703 . 0 0 "[ . 1 . 2]" 2
168 1 14 LYS HA 1 16 CYS H . . 4.170 3.881 3.799 4.102 . 0 0 "[ . 1 . 2]" 2
169 1 15 ASP H 1 16 CYS H . . 3.730 2.349 2.241 2.460 . 0 0 "[ . 1 . 2]" 2
170 1 11 HIS HD2 1 16 CYS HA . . 3.270 2.907 2.831 3.068 . 0 0 "[ . 1 . 2]" 2
171 1 15 ASP H 1 16 CYS HB3 . . 5.320 4.715 4.651 4.822 . 0 0 "[ . 1 . 2]" 2
172 1 16 CYS H 1 16 CYS HB3 . . 3.370 2.516 2.428 2.633 . 0 0 "[ . 1 . 2]" 2
173 1 16 CYS HB3 1 18 GLU H . . 5.100 3.384 3.036 3.628 . 0 0 "[ . 1 . 2]" 2
174 1 11 HIS HD2 1 16 CYS HB2 . . 3.410 2.664 2.568 2.725 . 0 0 "[ . 1 . 2]" 2
175 1 16 CYS H 1 16 CYS HB2 . . 3.400 2.546 2.432 2.650 . 0 0 "[ . 1 . 2]" 2
176 1 11 HIS HD2 1 17 THR H . . 5.110 4.826 4.722 4.984 . 0 0 "[ . 1 . 2]" 2
177 1 16 CYS HA 1 17 THR H . . 3.080 2.244 2.217 2.291 . 0 0 "[ . 1 . 2]" 2
178 1 16 CYS HB2 1 17 THR H . . 4.460 4.003 3.971 4.012 . 0 0 "[ . 1 . 2]" 2
179 1 17 THR HA 1 17 THR MG . . 3.220 2.754 2.415 3.205 . 0 0 "[ . 1 . 2]" 2
180 1 11 HIS HD2 1 17 THR MG . . 5.500 5.535 5.518 5.613 0.113 20 0 "[ . 1 . 2]" 2
181 1 16 CYS HA 1 17 THR MG . . 4.260 3.572 3.280 3.790 . 0 0 "[ . 1 . 2]" 2
182 1 17 THR H 1 17 THR MG . . 3.990 2.009 1.899 2.131 . 0 0 "[ . 1 . 2]" 2
183 1 16 CYS HA 1 18 GLU H . . 4.710 4.257 3.983 4.482 . 0 0 "[ . 1 . 2]" 2
184 1 17 THR H 1 18 GLU H . . 3.880 3.144 2.780 3.523 . 0 0 "[ . 1 . 2]" 2
185 1 17 THR MG 1 18 GLU H . . 4.420 3.749 1.989 4.364 . 0 0 "[ . 1 . 2]" 2
186 1 18 GLU H 1 18 GLU HB3 . . 3.990 2.845 2.303 3.601 . 0 0 "[ . 1 . 2]" 2
187 1 18 GLU H 1 18 GLU HG2 . . 4.430 2.714 2.244 3.795 . 0 0 "[ . 1 . 2]" 2
188 1 18 GLU H 1 18 GLU HG3 . . 4.430 3.442 2.253 4.065 . 0 0 "[ . 1 . 2]" 2
189 1 18 GLU H 1 19 ARG H . . 4.740 4.090 2.364 4.645 . 0 0 "[ . 1 . 2]" 2
190 1 18 GLU H 1 18 GLU HB2 . . 3.990 3.123 2.161 3.673 . 0 0 "[ . 1 . 2]" 2
191 1 18 GLU HB2 1 19 ARG H . . 4.780 3.248 2.038 4.150 . 0 0 "[ . 1 . 2]" 2
192 1 18 GLU HG3 1 19 ARG H . . 4.860 3.748 2.535 4.672 . 0 0 "[ . 1 . 2]" 2
193 1 18 GLU HB3 1 19 ARG H . . 4.780 3.458 1.969 4.157 . 0 0 "[ . 1 . 2]" 2
194 1 19 ARG H 1 19 ARG QG . . 4.290 3.399 2.074 4.146 . 0 0 "[ . 1 . 2]" 2
195 1 4 TRP HZ2 1 18 GLU HG2 . . 5.500 5.291 3.827 5.535 0.035 20 0 "[ . 1 . 2]" 2
196 1 4 TRP HH2 1 5 LYS QB . . 5.500 3.917 3.293 4.066 . 0 0 "[ . 1 . 2]" 2
197 1 3 CYS HB2 1 11 HIS H . . 4.680 4.396 4.226 4.595 . 0 0 "[ . 1 . 2]" 2
198 1 4 TRP HZ3 1 5 LYS QD . . 5.320 4.931 4.840 5.065 . 0 0 "[ . 1 . 2]" 2
199 1 4 TRP HH2 1 5 LYS QG . . 5.180 4.619 4.532 4.764 . 0 0 "[ . 1 . 2]" 2
200 1 4 TRP HZ2 1 5 LYS QG . . 5.160 4.237 4.152 4.358 . 0 0 "[ . 1 . 2]" 2
201 1 7 GLY H 1 8 LYS QD . . 5.500 5.514 5.481 5.533 0.033 17 0 "[ . 1 . 2]" 2
202 1 16 CYS H 1 17 THR H . . 4.840 4.626 4.612 4.643 . 0 0 "[ . 1 . 2]" 2
203 1 4 TRP HE3 1 5 LYS H . . 5.480 4.507 4.107 4.604 . 0 0 "[ . 1 . 2]" 2
204 1 4 TRP HD1 1 5 LYS H . . 5.500 3.722 3.552 4.111 . 0 0 "[ . 1 . 2]" 2
205 1 4 TRP H 1 6 CYS HB2 . . 5.150 4.421 4.321 4.482 . 0 0 "[ . 1 . 2]" 2
206 1 4 TRP HZ2 1 5 LYS QB . . 5.160 4.135 3.573 4.271 . 0 0 "[ . 1 . 2]" 2
207 1 4 TRP HZ3 1 5 LYS QB . . 5.320 3.486 3.062 3.654 . 0 0 "[ . 1 . 2]" 2
208 1 8 LYS QZ 1 9 GLU HA . . 5.500 3.074 2.839 3.190 . 0 0 "[ . 1 . 2]" 2
209 1 19 ARG HA 1 19 ARG QD . . 4.140 3.421 2.054 4.139 . 0 0 "[ . 1 . 2]" 2
210 1 5 LYS QG 1 6 CYS HB2 . . 4.390 4.331 4.205 4.404 0.014 19 0 "[ . 1 . 2]" 2
211 1 5 LYS QD 1 6 CYS HB2 . . 4.620 3.638 3.560 3.939 . 0 0 "[ . 1 . 2]" 2
212 1 5 LYS QB 1 5 LYS QE . . 3.200 3.182 3.059 3.215 0.015 7 0 "[ . 1 . 2]" 2
213 1 12 GLN HG2 1 14 LYS HG3 . . 4.810 4.628 4.501 4.688 . 0 0 "[ . 1 . 2]" 2
214 1 12 GLN HG2 1 14 LYS HG2 . . 5.110 4.952 4.858 5.021 . 0 0 "[ . 1 . 2]" 2
215 1 4 TRP H 1 13 MET H . . 5.500 5.373 5.110 5.512 0.012 11 0 "[ . 1 . 2]" 2
216 1 11 HIS HD2 1 13 MET H . . 4.580 4.325 4.145 4.423 . 0 0 "[ . 1 . 2]" 2
217 1 17 THR HA 1 18 GLU HA . . 5.490 4.697 4.531 4.904 . 0 0 "[ . 1 . 2]" 2
218 1 8 LYS QZ 1 12 GLN H . . 5.500 5.352 5.218 5.504 0.004 17 0 "[ . 1 . 2]" 2
219 1 11 HIS H 1 12 GLN H . . 5.500 4.433 4.389 4.476 . 0 0 "[ . 1 . 2]" 2
220 1 13 MET HA 1 16 CYS HA . . 4.760 4.307 4.252 4.356 . 0 0 "[ . 1 . 2]" 2
221 1 11 HIS QB 1 16 CYS HA . . 4.770 4.231 4.078 4.338 . 0 0 "[ . 1 . 2]" 2
222 1 13 MET HA 1 16 CYS HB2 . . 3.490 2.015 1.982 2.076 . 0 0 "[ . 1 . 2]" 2
223 1 12 GLN H 1 15 ASP H . . 5.500 4.095 3.956 4.260 . 0 0 "[ . 1 . 2]" 2
224 1 12 GLN HG3 1 15 ASP H . . 5.250 3.704 3.541 3.861 . 0 0 "[ . 1 . 2]" 2
225 1 12 GLN HA 1 15 ASP H . . 4.730 4.547 4.481 4.622 . 0 0 "[ . 1 . 2]" 2
226 1 11 HIS HD2 1 12 GLN HG2 . . 5.500 5.525 5.515 5.543 0.043 16 0 "[ . 1 . 2]" 2
227 1 11 HIS HD2 1 12 GLN HG3 . . 5.490 5.508 5.472 5.557 0.067 20 0 "[ . 1 . 2]" 2
228 1 11 HIS QB 1 12 GLN HA . . 4.640 4.377 4.369 4.402 . 0 0 "[ . 1 . 2]" 2
229 1 12 GLN HG3 1 13 MET HA . . 5.170 4.452 4.411 4.564 . 0 0 "[ . 1 . 2]" 2
230 1 11 HIS HA 1 12 GLN QB . . 5.330 4.189 4.165 4.211 . 0 0 "[ . 1 . 2]" 2
231 1 12 GLN HG2 1 14 LYS HB2 . . 4.600 2.826 2.611 2.953 . 0 0 "[ . 1 . 2]" 2
232 1 13 MET HB3 1 14 LYS H . . 5.500 3.932 3.906 4.042 . 0 0 "[ . 1 . 2]" 2
233 1 4 TRP HB2 1 13 MET HB3 . . 5.500 5.368 5.183 5.525 0.025 20 0 "[ . 1 . 2]" 2
234 1 4 TRP HE1 1 13 MET HB2 . . 5.500 3.001 2.859 3.271 . 0 0 "[ . 1 . 2]" 2
235 1 4 TRP HE1 1 13 MET HB3 . . 5.500 4.010 3.927 4.327 . 0 0 "[ . 1 . 2]" 2
236 1 14 LYS QD 1 15 ASP H . . 3.730 3.599 3.488 3.732 0.002 11 0 "[ . 1 . 2]" 2
237 1 16 CYS HB2 1 18 GLU H . . 5.400 4.628 4.251 4.937 . 0 0 "[ . 1 . 2]" 2
238 1 3 CYS HB3 1 4 TRP H . . 2.860 2.320 2.266 2.385 . 0 0 "[ . 1 . 2]" 2
239 1 3 CYS H 1 11 HIS HD2 . . 5.460 5.434 5.304 5.481 0.021 13 0 "[ . 1 . 2]" 2
240 1 2 GLY H 1 9 GLU QB . . 5.140 3.779 2.354 4.837 . 0 0 "[ . 1 . 2]" 2
241 1 2 GLY H 1 9 GLU QG . . 4.260 3.626 1.956 4.264 0.004 18 0 "[ . 1 . 2]" 2
242 1 2 GLY QA 1 3 CYS H . . 2.950 2.252 2.184 2.351 . 0 0 "[ . 1 . 2]" 2
243 1 2 GLY QA 1 3 CYS HA . . 4.710 3.952 3.900 4.082 . 0 0 "[ . 1 . 2]" 2
244 1 2 GLY QA 1 9 GLU HA . . 3.690 2.420 1.911 2.739 . 0 0 "[ . 1 . 2]" 2
245 1 2 GLY QA 1 9 GLU QB . . 3.460 2.696 2.039 3.431 . 0 0 "[ . 1 . 2]" 2
246 1 2 GLY QA 1 9 GLU QG . . 3.410 2.579 1.887 3.406 . 0 0 "[ . 1 . 2]" 2
247 1 3 CYS H 1 9 GLU QB . . 4.590 3.922 3.063 4.597 0.007 10 0 "[ . 1 . 2]" 2
248 1 3 CYS H 1 9 GLU QG . . 5.340 2.811 2.227 3.939 . 0 0 "[ . 1 . 2]" 2
249 1 4 TRP HD1 1 13 MET QG . . 5.040 3.849 3.519 4.025 . 0 0 "[ . 1 . 2]" 2
250 1 4 TRP HE1 1 13 MET QG . . 5.340 4.876 4.591 5.200 . 0 0 "[ . 1 . 2]" 2
251 1 4 TRP HE1 1 18 GLU QB . . 5.340 3.929 3.664 4.155 . 0 0 "[ . 1 . 2]" 2
252 1 4 TRP HZ2 1 18 GLU QB . . 4.960 3.649 3.297 3.801 . 0 0 "[ . 1 . 2]" 2
253 1 4 TRP HH2 1 18 GLU QB . . 5.340 5.332 4.929 5.403 0.063 20 0 "[ . 1 . 2]" 2
254 1 6 CYS HB3 1 7 GLY QA . . 5.300 4.600 4.362 4.797 . 0 0 "[ . 1 . 2]" 2
255 1 7 GLY QA 1 9 GLU H . . 5.340 3.787 3.554 3.914 . 0 0 "[ . 1 . 2]" 2
256 1 8 LYS QZ 1 9 GLU QG . . 5.340 4.539 4.306 4.673 . 0 0 "[ . 1 . 2]" 2
257 1 8 LYS QZ 1 10 GLY QA . . 4.580 2.281 2.175 2.560 . 0 0 "[ . 1 . 2]" 2
258 1 9 GLU H 1 9 GLU QB . . 3.560 3.186 2.958 3.373 . 0 0 "[ . 1 . 2]" 2
259 1 9 GLU H 1 9 GLU QG . . 3.970 2.974 2.592 3.954 . 0 0 "[ . 1 . 2]" 2
260 1 9 GLU HA 1 10 GLY QA . . 4.940 3.947 3.915 3.967 . 0 0 "[ . 1 . 2]" 2
261 1 9 GLU QB 1 9 GLU QG . . 2.290 2.056 2.018 2.084 . 0 0 "[ . 1 . 2]" 2
262 1 9 GLU QB 1 10 GLY H . . 4.330 3.758 3.593 3.877 . 0 0 "[ . 1 . 2]" 2
263 1 11 HIS QB 1 15 ASP QB . . 4.010 3.307 3.026 3.554 . 0 0 "[ . 1 . 2]" 2
264 1 11 HIS HD2 1 15 ASP QB . . 4.380 4.237 4.020 4.390 0.010 11 0 "[ . 1 . 2]" 2
265 1 12 GLN H 1 15 ASP QB . . 3.950 3.050 2.873 3.244 . 0 0 "[ . 1 . 2]" 2
266 1 12 GLN HG3 1 13 MET QG . . 3.880 2.426 2.324 2.544 . 0 0 "[ . 1 . 2]" 2
267 1 12 GLN QE 1 13 MET QG . . 4.460 3.644 2.969 4.433 . 0 0 "[ . 1 . 2]" 2
268 1 13 MET H 1 13 MET QG . . 3.620 2.035 1.958 2.148 . 0 0 "[ . 1 . 2]" 2
269 1 13 MET HA 1 13 MET QG . . 3.710 3.342 3.332 3.381 . 0 0 "[ . 1 . 2]" 2
270 1 13 MET QG 1 14 LYS H . . 4.260 2.025 1.919 2.103 . 0 0 "[ . 1 . 2]" 2
271 1 13 MET QG 1 14 LYS HA . . 4.440 3.438 3.281 4.050 . 0 0 "[ . 1 . 2]" 2
272 1 13 MET QG 1 14 LYS HB2 . . 3.590 3.184 3.099 3.469 . 0 0 "[ . 1 . 2]" 2
273 1 15 ASP H 1 15 ASP QB . . 3.300 2.429 2.345 2.665 . 0 0 "[ . 1 . 2]" 2
274 1 15 ASP QB 1 16 CYS H . . 4.340 3.442 3.171 3.597 . 0 0 "[ . 1 . 2]" 2
275 1 17 THR H 1 18 GLU QG . . 5.340 5.156 4.429 5.346 0.006 13 0 "[ . 1 . 2]" 2
276 1 18 GLU H 1 18 GLU QB . . 3.360 2.363 2.140 2.580 . 0 0 "[ . 1 . 2]" 2
277 1 18 GLU H 1 18 GLU QG . . 3.700 2.474 2.212 2.929 . 0 0 "[ . 1 . 2]" 2
278 1 18 GLU HA 1 18 GLU QG . . 3.530 3.089 2.137 3.451 . 0 0 "[ . 1 . 2]" 2
279 1 18 GLU QB 1 18 GLU QG . . 2.340 2.047 1.953 2.086 . 0 0 "[ . 1 . 2]" 2
280 1 18 GLU QB 1 19 ARG H . . 3.910 2.735 1.946 3.567 . 0 0 "[ . 1 . 2]" 2
281 1 18 GLU QG 1 19 ARG H . . 4.250 3.408 2.302 4.147 . 0 0 "[ . 1 . 2]" 2
282 1 19 ARG H 1 19 ARG QB . . 3.680 2.432 2.135 3.300 . 0 0 "[ . 1 . 2]" 2
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