NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
626837 |
5w96   |
30311 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5w96
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 410
_Distance_constraint_stats_list.Viol_count 67
_Distance_constraint_stats_list.Viol_total 0.863
_Distance_constraint_stats_list.Viol_max 0.002
_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 1 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ASP 0.001 0.001 6 0 "[ . 1 . 2]"
1 6 LEU 0.004 0.002 14 0 "[ . 1 . 2]"
1 7 GLU 0.001 0.001 14 0 "[ . 1 . 2]"
1 8 PHE 0.006 0.002 14 0 "[ . 1 . 2]"
1 9 TRP 0.007 0.002 12 0 "[ . 1 . 2]"
1 10 CYS 0.008 0.002 14 0 "[ . 1 . 2]"
1 11 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 VAL 0.006 0.002 14 0 "[ . 1 . 2]"
1 13 MET 0.004 0.002 14 0 "[ . 1 . 2]"
1 14 TYR 0.010 0.002 14 0 "[ . 1 . 2]"
2 1 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 2 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 3 SER 0.000 0.000 . 0 "[ . 1 . 2]"
2 4 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
2 5 ASP 0.000 0.000 7 0 "[ . 1 . 2]"
2 6 LEU 0.006 0.002 7 0 "[ . 1 . 2]"
2 7 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 8 PHE 0.003 0.001 19 0 "[ . 1 . 2]"
2 9 TRP 0.011 0.002 14 0 "[ . 1 . 2]"
2 10 CYS 0.003 0.002 12 0 "[ . 1 . 2]"
2 11 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 12 VAL 0.008 0.001 14 0 "[ . 1 . 2]"
2 13 MET 0.003 0.001 1 0 "[ . 1 . 2]"
2 14 TYR 0.006 0.002 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 1 LEU HA 1 2 PRO HD2 3.949 . 3.949 2.451 2.015 2.908 . 0 0 "[ . 1 . 2]" 1
2 1 1 LEU HA 1 2 PRO QD 3.311 . 3.311 2.062 1.963 2.212 . 0 0 "[ . 1 . 2]" 1
3 1 1 LEU HA 1 2 PRO HD3 3.949 . 3.949 2.381 2.011 2.856 . 0 0 "[ . 1 . 2]" 1
4 1 1 LEU QB 1 2 PRO QD 3.861 . 3.861 2.812 1.965 3.849 . 0 0 "[ . 1 . 2]" 1
5 1 1 LEU HB2 1 2 PRO HD2 5.654 . 5.654 4.028 2.014 5.150 . 0 0 "[ . 1 . 2]" 1
6 1 1 LEU HB2 1 2 PRO HD3 5.654 . 5.654 4.614 2.895 5.084 . 0 0 "[ . 1 . 2]" 1
7 1 1 LEU HB3 1 2 PRO HD2 5.654 . 5.654 3.295 2.035 4.888 . 0 0 "[ . 1 . 2]" 1
8 1 1 LEU HB3 1 2 PRO HD3 5.654 . 5.654 4.116 3.225 5.060 . 0 0 "[ . 1 . 2]" 1
9 1 3 SER HA 1 4 ASP H 3.619 . 3.619 2.616 2.147 3.570 . 0 0 "[ . 1 . 2]" 1
10 1 4 ASP H 1 4 ASP QB 3.894 . 3.894 2.656 2.119 3.327 . 0 0 "[ . 1 . 2]" 1
11 1 5 ASP HB2 1 8 PHE H 3.806 . 3.806 3.400 2.829 3.807 0.001 6 0 "[ . 1 . 2]" 1
12 1 5 ASP HB3 1 6 LEU H 3.410 . 3.410 2.608 1.998 3.410 . 0 0 "[ . 1 . 2]" 1
13 1 5 ASP HB3 1 8 PHE H 4.807 . 4.807 3.500 2.767 4.688 . 0 0 "[ . 1 . 2]" 1
14 1 6 LEU H 1 6 LEU HB2 3.124 . 3.124 2.286 2.194 2.466 . 0 0 "[ . 1 . 2]" 1
15 1 6 LEU H 1 6 LEU MD1 4.950 . 4.950 3.982 3.736 4.174 . 0 0 "[ . 1 . 2]" 1
16 1 6 LEU H 1 6 LEU MD2 4.598 . 4.598 2.420 2.171 2.753 . 0 0 "[ . 1 . 2]" 1
17 1 6 LEU H 1 7 GLU H 4.290 . 4.290 2.409 2.001 2.907 . 0 0 "[ . 1 . 2]" 1
18 1 6 LEU H 1 7 GLU HG3 6.050 . 6.050 4.457 3.309 5.618 . 0 0 "[ . 1 . 2]" 1
19 1 6 LEU H 2 14 TYR QE 5.390 . 5.390 4.961 4.471 5.372 . 0 0 "[ . 1 . 2]" 1
20 1 6 LEU HA 1 6 LEU MD1 3.696 . 3.696 2.023 1.961 2.218 . 0 0 "[ . 1 . 2]" 1
21 1 6 LEU HA 1 6 LEU MD2 3.971 . 3.971 2.509 2.299 2.832 . 0 0 "[ . 1 . 2]" 1
22 1 6 LEU HA 1 8 PHE H 5.181 . 5.181 3.966 3.893 4.089 . 0 0 "[ . 1 . 2]" 1
23 1 6 LEU HA 1 9 TRP HB2 3.993 . 3.993 3.127 2.724 3.580 . 0 0 "[ . 1 . 2]" 1
24 1 6 LEU HA 1 9 TRP HB3 3.938 . 3.938 3.042 2.652 3.421 . 0 0 "[ . 1 . 2]" 1
25 1 6 LEU HA 1 10 CYS H 4.950 . 4.950 3.205 2.738 3.670 . 0 0 "[ . 1 . 2]" 1
26 1 6 LEU HA 2 14 TYR QE 5.698 . 5.698 4.632 4.302 5.119 . 0 0 "[ . 1 . 2]" 1
27 1 6 LEU HB2 1 6 LEU MD2 3.542 . 3.542 2.339 2.222 2.457 . 0 0 "[ . 1 . 2]" 1
28 1 6 LEU HB2 2 9 TRP HE3 5.962 . 5.962 5.262 4.538 5.915 . 0 0 "[ . 1 . 2]" 1
29 1 6 LEU HB2 2 9 TRP HH2 4.917 . 4.917 3.843 3.121 4.443 . 0 0 "[ . 1 . 2]" 1
30 1 6 LEU HB2 2 9 TRP HZ2 6.050 . 6.050 5.001 4.228 5.841 . 0 0 "[ . 1 . 2]" 1
31 1 6 LEU HB2 2 9 TRP HZ3 4.840 . 4.840 4.006 3.251 4.613 . 0 0 "[ . 1 . 2]" 1
32 1 6 LEU HB3 1 6 LEU MD1 3.619 . 3.619 2.324 2.205 2.369 . 0 0 "[ . 1 . 2]" 1
33 1 6 LEU HB3 1 9 TRP HB2 5.874 . 5.874 5.553 5.250 5.874 0.000 11 0 "[ . 1 . 2]" 1
34 1 6 LEU HB3 1 9 TRP HB3 5.467 . 5.467 4.884 4.635 5.106 . 0 0 "[ . 1 . 2]" 1
35 1 6 LEU HB3 1 10 CYS H 5.434 . 5.434 4.117 3.839 4.648 . 0 0 "[ . 1 . 2]" 1
36 1 6 LEU HB3 1 10 CYS QB 4.158 . 4.158 3.300 2.875 4.144 . 0 0 "[ . 1 . 2]" 1
37 1 6 LEU HB3 2 9 TRP HE3 5.027 . 5.027 4.229 3.616 4.895 . 0 0 "[ . 1 . 2]" 1
38 1 6 LEU HB3 2 9 TRP HZ3 5.181 . 5.181 3.421 2.953 3.812 . 0 0 "[ . 1 . 2]" 1
39 1 6 LEU HB3 2 14 TYR QD 4.246 . 4.246 3.812 3.414 4.246 . 0 0 "[ . 1 . 2]" 1
40 1 6 LEU HB3 2 14 TYR QE 3.916 . 3.916 2.132 1.997 2.493 . 0 0 "[ . 1 . 2]" 1
41 1 6 LEU MD1 1 7 GLU H 5.335 . 5.335 4.656 4.484 4.743 . 0 0 "[ . 1 . 2]" 1
42 1 6 LEU MD1 1 9 TRP H 5.500 . 5.500 4.413 4.191 4.694 . 0 0 "[ . 1 . 2]" 1
43 1 6 LEU MD1 1 9 TRP HB2 4.829 . 4.829 3.642 3.410 4.045 . 0 0 "[ . 1 . 2]" 1
44 1 6 LEU MD1 1 9 TRP HB3 4.565 . 4.565 2.935 2.623 3.281 . 0 0 "[ . 1 . 2]" 1
45 1 6 LEU MD1 1 10 CYS H 5.511 . 5.511 3.519 3.079 4.115 . 0 0 "[ . 1 . 2]" 1
46 1 6 LEU MD1 2 9 TRP HB2 5.511 . 5.511 4.136 3.419 4.798 . 0 0 "[ . 1 . 2]" 1
47 1 6 LEU MD1 2 9 TRP HB3 4.400 . 4.400 3.022 2.329 3.772 . 0 0 "[ . 1 . 2]" 1
48 1 6 LEU MD1 2 9 TRP HE1 5.896 . 5.896 4.632 3.798 5.306 . 0 0 "[ . 1 . 2]" 1
49 1 6 LEU MD1 2 9 TRP HE3 4.708 . 4.708 2.982 2.434 3.676 . 0 0 "[ . 1 . 2]" 1
50 1 6 LEU MD1 2 9 TRP HZ2 5.753 . 5.753 4.676 4.059 5.338 . 0 0 "[ . 1 . 2]" 1
51 1 6 LEU MD1 2 14 TYR QD 4.884 . 4.884 4.066 3.426 4.603 . 0 0 "[ . 1 . 2]" 1
52 1 6 LEU MD1 2 14 TYR QE 4.257 . 4.257 3.549 2.619 3.918 . 0 0 "[ . 1 . 2]" 1
53 1 6 LEU MD2 1 9 TRP HB2 5.181 . 5.181 4.408 3.914 4.996 . 0 0 "[ . 1 . 2]" 1
54 1 6 LEU MD2 1 9 TRP HB3 5.269 . 5.269 4.514 4.051 5.063 . 0 0 "[ . 1 . 2]" 1
55 1 6 LEU MD2 1 10 CYS H 5.522 . 5.522 5.200 4.741 5.523 0.001 9 0 "[ . 1 . 2]" 1
56 1 6 LEU MD2 2 9 TRP HB3 5.863 . 5.863 5.018 4.419 5.489 . 0 0 "[ . 1 . 2]" 1
57 1 6 LEU MD2 2 9 TRP HD1 5.357 . 5.357 4.962 4.299 5.357 0.000 14 0 "[ . 1 . 2]" 1
58 1 6 LEU MD2 2 9 TRP HE3 5.082 . 5.082 4.801 4.379 5.082 0.000 18 0 "[ . 1 . 2]" 1
59 1 6 LEU MD2 2 9 TRP HH2 4.785 . 4.785 3.997 3.380 4.349 . 0 0 "[ . 1 . 2]" 1
60 1 6 LEU MD2 2 9 TRP HZ2 5.368 . 5.368 3.610 3.165 4.402 . 0 0 "[ . 1 . 2]" 1
61 1 6 LEU MD2 2 9 TRP HZ3 5.665 . 5.665 4.596 4.212 4.910 . 0 0 "[ . 1 . 2]" 1
62 1 6 LEU MD2 2 14 TYR QE 4.840 . 4.840 4.364 4.120 4.724 . 0 0 "[ . 1 . 2]" 1
63 1 6 LEU HG 2 9 TRP HE1 5.621 . 5.621 4.630 3.935 5.409 . 0 0 "[ . 1 . 2]" 1
64 1 6 LEU HG 2 9 TRP HE3 5.313 . 5.313 3.506 3.034 3.941 . 0 0 "[ . 1 . 2]" 1
65 1 6 LEU HG 2 9 TRP HH2 5.071 . 5.071 3.190 2.838 3.821 . 0 0 "[ . 1 . 2]" 1
66 1 6 LEU HG 2 9 TRP HZ2 4.686 . 4.686 3.573 3.088 4.257 . 0 0 "[ . 1 . 2]" 1
67 1 6 LEU HG 2 9 TRP HZ3 4.576 . 4.576 3.153 2.739 3.551 . 0 0 "[ . 1 . 2]" 1
68 1 6 LEU HG 2 14 TYR QD 4.730 . 4.730 4.674 4.360 4.732 0.002 14 0 "[ . 1 . 2]" 1
69 1 6 LEU HG 2 14 TYR QE 3.850 . 3.850 3.284 2.769 3.829 . 0 0 "[ . 1 . 2]" 1
70 1 7 GLU H 1 7 GLU QB 3.817 . 3.817 2.626 2.457 2.904 . 0 0 "[ . 1 . 2]" 1
71 1 7 GLU H 1 7 GLU HG3 4.686 . 4.686 2.629 2.004 3.677 . 0 0 "[ . 1 . 2]" 1
72 1 7 GLU QB 1 7 GLU HG3 2.772 . 2.772 2.424 2.170 2.505 . 0 0 "[ . 1 . 2]" 1
73 1 7 GLU QB 1 8 PHE QD 5.874 . 5.874 5.706 5.467 5.875 0.001 14 0 "[ . 1 . 2]" 1
74 1 7 GLU HG3 1 8 PHE QD 5.544 . 5.544 4.883 4.301 5.471 . 0 0 "[ . 1 . 2]" 1
75 1 7 GLU HG3 1 9 TRP H 6.050 . 6.050 4.536 4.051 5.492 . 0 0 "[ . 1 . 2]" 1
76 1 8 PHE H 1 8 PHE HB2 3.322 . 3.322 2.657 2.541 2.851 . 0 0 "[ . 1 . 2]" 1
77 1 8 PHE H 1 8 PHE HB3 3.575 . 3.575 2.569 2.495 2.698 . 0 0 "[ . 1 . 2]" 1
78 1 8 PHE H 1 8 PHE QD 4.818 . 4.818 4.216 4.199 4.242 . 0 0 "[ . 1 . 2]" 1
79 1 8 PHE H 1 9 TRP H 3.553 . 3.553 2.325 2.098 2.500 . 0 0 "[ . 1 . 2]" 1
80 1 8 PHE H 1 9 TRP HB2 5.500 . 5.500 4.290 3.990 4.532 . 0 0 "[ . 1 . 2]" 1
81 1 8 PHE H 1 9 TRP HB3 6.050 . 6.050 5.068 4.887 5.263 . 0 0 "[ . 1 . 2]" 1
82 1 8 PHE HA 1 8 PHE QD 3.773 . 3.773 2.988 2.191 3.159 . 0 0 "[ . 1 . 2]" 1
83 1 8 PHE HA 1 8 PHE QE 5.082 . 5.082 4.642 4.396 4.732 . 0 0 "[ . 1 . 2]" 1
84 1 8 PHE HA 1 10 CYS H 5.676 . 5.676 4.848 4.184 5.350 . 0 0 "[ . 1 . 2]" 1
85 1 8 PHE HB2 1 9 TRP H 4.169 . 4.169 3.862 3.689 3.997 . 0 0 "[ . 1 . 2]" 1
86 1 8 PHE HB3 1 9 TRP H 3.773 . 3.773 2.668 2.411 2.839 . 0 0 "[ . 1 . 2]" 1
87 1 8 PHE HB3 1 9 TRP HD1 5.863 . 5.863 5.278 5.052 5.487 . 0 0 "[ . 1 . 2]" 1
88 1 8 PHE QD 1 9 TRP H 4.620 . 4.620 3.612 3.302 3.818 . 0 0 "[ . 1 . 2]" 1
89 1 8 PHE QD 1 9 TRP HA 4.532 . 4.532 3.201 2.808 4.253 . 0 0 "[ . 1 . 2]" 1
90 1 8 PHE QD 1 9 TRP HB2 5.269 . 5.269 4.300 3.988 4.748 . 0 0 "[ . 1 . 2]" 1
91 1 8 PHE QD 1 9 TRP HB3 6.050 . 6.050 5.459 5.203 5.736 . 0 0 "[ . 1 . 2]" 1
92 1 8 PHE QD 1 12 VAL H 5.643 . 5.643 4.949 4.289 5.393 . 0 0 "[ . 1 . 2]" 1
93 1 8 PHE QD 1 12 VAL MG1 4.224 . 4.224 3.194 2.619 4.209 . 0 0 "[ . 1 . 2]" 1
94 1 8 PHE QD 1 12 VAL MG2 5.126 . 5.126 4.948 4.372 5.128 0.002 14 0 "[ . 1 . 2]" 1
95 1 8 PHE QE 1 9 TRP H 6.050 . 6.050 5.797 5.579 5.983 . 0 0 "[ . 1 . 2]" 1
96 1 8 PHE QE 1 9 TRP HA 5.434 . 5.434 4.806 4.520 5.215 . 0 0 "[ . 1 . 2]" 1
97 1 8 PHE QE 1 12 VAL MG1 4.213 . 4.213 3.060 2.328 4.174 . 0 0 "[ . 1 . 2]" 1
98 1 8 PHE QE 1 12 VAL MG2 5.137 . 5.137 3.908 2.907 4.330 . 0 0 "[ . 1 . 2]" 1
99 1 8 PHE HZ 1 12 VAL MG1 5.192 . 5.192 4.531 3.910 5.054 . 0 0 "[ . 1 . 2]" 1
100 1 8 PHE HZ 1 12 VAL MG2 5.060 . 5.060 4.483 3.558 5.060 0.000 19 0 "[ . 1 . 2]" 1
101 1 9 TRP H 1 9 TRP HB2 3.564 . 3.564 2.202 2.152 2.277 . 0 0 "[ . 1 . 2]" 1
102 1 9 TRP H 1 9 TRP HB3 3.696 . 3.696 2.971 2.911 3.017 . 0 0 "[ . 1 . 2]" 1
103 1 9 TRP H 1 9 TRP HD1 4.752 . 4.752 4.468 4.364 4.610 . 0 0 "[ . 1 . 2]" 1
104 1 9 TRP H 1 9 TRP HE3 5.709 . 5.709 5.125 5.058 5.222 . 0 0 "[ . 1 . 2]" 1
105 1 9 TRP H 1 10 CYS H 4.004 . 4.004 2.667 2.417 2.858 . 0 0 "[ . 1 . 2]" 1
106 1 9 TRP H 1 12 VAL MG1 6.050 . 6.050 4.661 4.367 4.860 . 0 0 "[ . 1 . 2]" 1
107 1 9 TRP HA 1 9 TRP HD1 4.334 . 4.334 3.740 3.569 3.854 . 0 0 "[ . 1 . 2]" 1
108 1 9 TRP HA 1 9 TRP HE3 3.905 . 3.905 3.476 3.287 3.726 . 0 0 "[ . 1 . 2]" 1
109 1 9 TRP HA 1 11 HIS H 5.929 . 5.929 4.066 3.693 4.349 . 0 0 "[ . 1 . 2]" 1
110 1 9 TRP HA 1 12 VAL H 4.312 . 4.312 4.057 3.903 4.312 . 18 0 "[ . 1 . 2]" 1
111 1 9 TRP HA 1 12 VAL MG1 4.092 . 4.092 2.781 2.565 3.048 . 0 0 "[ . 1 . 2]" 1
112 1 9 TRP HA 1 12 VAL MG2 5.632 . 5.632 5.339 5.123 5.592 . 0 0 "[ . 1 . 2]" 1
113 1 9 TRP HA 1 13 MET HG2 4.246 . 4.246 4.075 3.689 4.246 0.000 4 0 "[ . 1 . 2]" 1
114 1 9 TRP HB2 1 9 TRP HD1 3.839 . 3.839 2.561 2.549 2.586 . 0 0 "[ . 1 . 2]" 1
115 1 9 TRP HB2 1 10 CYS H 4.290 . 4.290 3.361 3.184 3.648 . 0 0 "[ . 1 . 2]" 1
116 1 9 TRP HB2 2 6 LEU MD1 5.511 . 5.511 4.069 3.421 4.599 . 0 0 "[ . 1 . 2]" 1
117 1 9 TRP HB3 1 9 TRP HE3 3.872 . 3.872 2.840 2.731 2.911 . 0 0 "[ . 1 . 2]" 1
118 1 9 TRP HB3 1 10 CYS H 4.059 . 4.059 2.438 2.087 2.989 . 0 0 "[ . 1 . 2]" 1
119 1 9 TRP HB3 1 11 HIS H 6.050 . 6.050 4.997 4.910 5.196 . 0 0 "[ . 1 . 2]" 1
120 1 9 TRP HB3 2 6 LEU MD1 4.400 . 4.400 2.958 2.429 3.436 . 0 0 "[ . 1 . 2]" 1
121 1 9 TRP HB3 2 6 LEU MD2 5.863 . 5.863 4.877 4.350 5.366 . 0 0 "[ . 1 . 2]" 1
122 1 9 TRP HD1 1 10 CYS H 6.050 . 6.050 5.746 5.559 6.012 . 0 0 "[ . 1 . 2]" 1
123 1 9 TRP HD1 2 6 LEU MD2 5.357 . 5.357 4.920 3.987 5.357 0.000 3 0 "[ . 1 . 2]" 1
124 1 9 TRP HE1 2 6 LEU MD1 5.896 . 5.896 4.739 3.926 5.475 . 0 0 "[ . 1 . 2]" 1
125 1 9 TRP HE1 2 6 LEU HG 5.621 . 5.621 4.697 3.941 5.322 . 0 0 "[ . 1 . 2]" 1
126 1 9 TRP HE3 1 10 CYS H 4.532 . 4.532 3.819 3.489 4.374 . 0 0 "[ . 1 . 2]" 1
127 1 9 TRP HE3 1 10 CYS HA 4.356 . 4.356 2.971 2.730 3.456 . 0 0 "[ . 1 . 2]" 1
128 1 9 TRP HE3 1 10 CYS HB2 6.050 . 6.050 4.790 4.027 5.541 . 0 0 "[ . 1 . 2]" 1
129 1 9 TRP HE3 1 10 CYS QB 5.258 . 5.258 4.399 3.894 4.973 . 0 0 "[ . 1 . 2]" 1
130 1 9 TRP HE3 1 10 CYS HB3 6.050 . 6.050 5.277 4.909 5.716 . 0 0 "[ . 1 . 2]" 1
131 1 9 TRP HE3 1 12 VAL MG1 4.917 . 4.917 4.297 3.953 4.654 . 0 0 "[ . 1 . 2]" 1
132 1 9 TRP HE3 1 13 MET HG2 4.565 . 4.565 4.241 3.813 4.566 0.001 2 0 "[ . 1 . 2]" 1
133 1 9 TRP HE3 1 13 MET HG3 5.115 . 5.115 3.820 3.329 4.282 . 0 0 "[ . 1 . 2]" 1
134 1 9 TRP HE3 1 14 TYR QE 5.742 . 5.742 3.590 2.755 4.095 . 0 0 "[ . 1 . 2]" 1
135 1 9 TRP HE3 2 6 LEU HB2 5.962 . 5.962 5.190 4.492 5.960 . 0 0 "[ . 1 . 2]" 1
136 1 9 TRP HE3 2 6 LEU HB3 5.027 . 5.027 4.172 3.498 4.950 . 0 0 "[ . 1 . 2]" 1
137 1 9 TRP HE3 2 6 LEU MD1 4.708 . 4.708 2.904 2.308 3.563 . 0 0 "[ . 1 . 2]" 1
138 1 9 TRP HE3 2 6 LEU MD2 5.082 . 5.082 4.697 4.412 5.082 . 0 0 "[ . 1 . 2]" 1
139 1 9 TRP HE3 2 6 LEU HG 5.313 . 5.313 3.412 2.901 4.079 . 0 0 "[ . 1 . 2]" 1
140 1 9 TRP HE3 2 10 CYS HB2 6.050 . 6.050 5.095 4.139 5.917 . 0 0 "[ . 1 . 2]" 1
141 1 9 TRP HE3 2 10 CYS HB3 6.050 . 6.050 5.634 4.917 6.052 0.002 12 0 "[ . 1 . 2]" 1
142 1 9 TRP HH2 1 12 VAL MG1 6.050 . 6.050 5.910 5.560 6.051 0.001 4 0 "[ . 1 . 2]" 1
143 1 9 TRP HH2 1 13 MET QB 4.785 . 4.785 3.664 3.101 4.291 . 0 0 "[ . 1 . 2]" 1
144 1 9 TRP HH2 1 14 TYR QE 4.323 . 4.323 3.617 3.147 4.165 . 0 0 "[ . 1 . 2]" 1
145 1 9 TRP HH2 2 6 LEU HB2 4.917 . 4.917 3.915 3.139 4.381 . 0 0 "[ . 1 . 2]" 1
146 1 9 TRP HH2 2 6 LEU MD2 4.785 . 4.785 4.075 3.729 4.405 . 0 0 "[ . 1 . 2]" 1
147 1 9 TRP HH2 2 6 LEU HG 5.071 . 5.071 3.272 2.775 4.147 . 0 0 "[ . 1 . 2]" 1
148 1 9 TRP HZ2 1 13 MET HG2 6.050 . 6.050 5.529 5.157 5.945 . 0 0 "[ . 1 . 2]" 1
149 1 9 TRP HZ2 1 13 MET HG3 5.203 . 5.203 4.053 3.582 4.576 . 0 0 "[ . 1 . 2]" 1
150 1 9 TRP HZ2 1 14 TYR QE 6.050 . 6.050 5.551 5.081 5.975 . 0 0 "[ . 1 . 2]" 1
151 1 9 TRP HZ2 2 6 LEU HB2 6.050 . 6.050 5.079 4.386 5.788 . 0 0 "[ . 1 . 2]" 1
152 1 9 TRP HZ2 2 6 LEU MD1 5.753 . 5.753 4.790 4.239 5.415 . 0 0 "[ . 1 . 2]" 1
153 1 9 TRP HZ2 2 6 LEU MD2 5.368 . 5.368 3.729 3.152 4.335 . 0 0 "[ . 1 . 2]" 1
154 1 9 TRP HZ2 2 6 LEU HG 4.686 . 4.686 3.691 3.128 4.247 . 0 0 "[ . 1 . 2]" 1
155 1 9 TRP HZ3 1 10 CYS HA 5.401 . 5.401 4.564 4.255 5.146 . 0 0 "[ . 1 . 2]" 1
156 1 9 TRP HZ3 1 12 VAL MG1 5.786 . 5.786 5.134 4.694 5.503 . 0 0 "[ . 1 . 2]" 1
157 1 9 TRP HZ3 1 13 MET QB 4.543 . 4.543 2.507 2.105 3.201 . 0 0 "[ . 1 . 2]" 1
158 1 9 TRP HZ3 1 13 MET HG2 4.983 . 4.983 4.289 3.736 4.697 . 0 0 "[ . 1 . 2]" 1
159 1 9 TRP HZ3 1 13 MET HG3 5.137 . 5.137 3.179 2.878 3.641 . 0 0 "[ . 1 . 2]" 1
160 1 9 TRP HZ3 1 14 TYR QE 4.367 . 4.367 2.065 1.998 2.228 . 0 0 "[ . 1 . 2]" 1
161 1 9 TRP HZ3 2 6 LEU HB2 4.840 . 4.840 3.978 3.156 4.573 . 0 0 "[ . 1 . 2]" 1
162 1 9 TRP HZ3 2 6 LEU HB3 5.181 . 5.181 3.396 3.032 3.793 . 0 0 "[ . 1 . 2]" 1
163 1 9 TRP HZ3 2 6 LEU MD2 5.665 . 5.665 4.560 4.214 4.980 . 0 0 "[ . 1 . 2]" 1
164 1 9 TRP HZ3 2 6 LEU HG 4.576 . 4.576 3.118 2.785 3.748 . 0 0 "[ . 1 . 2]" 1
165 1 9 TRP HZ3 2 10 CYS QB 5.874 . 5.874 4.930 4.342 5.287 . 0 0 "[ . 1 . 2]" 1
166 1 10 CYS H 1 10 CYS HB2 3.850 . 3.850 2.408 2.200 2.668 . 0 0 "[ . 1 . 2]" 1
167 1 10 CYS H 1 10 CYS QB 3.366 . 3.366 2.311 2.178 2.600 . 0 0 "[ . 1 . 2]" 1
168 1 10 CYS H 1 10 CYS HB3 3.850 . 3.850 3.239 2.476 3.621 . 0 0 "[ . 1 . 2]" 1
169 1 10 CYS H 1 11 HIS H 4.257 . 4.257 3.615 3.014 3.854 . 0 0 "[ . 1 . 2]" 1
170 1 10 CYS H 1 12 VAL H 5.566 . 5.566 4.910 4.614 5.304 . 0 0 "[ . 1 . 2]" 1
171 1 10 CYS H 1 14 TYR QD 5.786 . 5.786 5.298 4.649 5.705 . 0 0 "[ . 1 . 2]" 1
172 1 10 CYS H 2 14 TYR QE 6.050 . 6.050 5.333 4.923 5.866 . 0 0 "[ . 1 . 2]" 1
173 1 10 CYS HA 1 12 VAL H 5.412 . 5.412 4.617 4.394 4.927 . 0 0 "[ . 1 . 2]" 1
174 1 10 CYS HA 1 13 MET H 5.786 . 5.786 4.291 4.142 4.585 . 0 0 "[ . 1 . 2]" 1
175 1 10 CYS HA 1 14 TYR H 4.917 . 4.917 3.409 2.912 3.795 . 0 0 "[ . 1 . 2]" 1
176 1 10 CYS HA 1 14 TYR QD 3.718 . 3.718 2.810 2.063 3.169 . 0 0 "[ . 1 . 2]" 1
177 1 10 CYS HA 1 14 TYR QE 5.104 . 5.104 4.815 4.253 5.105 0.001 12 0 "[ . 1 . 2]" 1
178 1 10 CYS QB 1 11 HIS H 4.785 . 4.785 3.933 3.844 4.050 . 0 0 "[ . 1 . 2]" 1
179 1 10 CYS QB 2 9 TRP HZ3 5.874 . 5.874 4.936 4.493 5.216 . 0 0 "[ . 1 . 2]" 1
180 1 10 CYS QB 2 14 TYR QE 4.015 . 4.015 3.623 3.009 3.946 . 0 0 "[ . 1 . 2]" 1
181 1 10 CYS HB2 2 9 TRP HE3 6.050 . 6.050 5.207 4.400 5.842 . 0 0 "[ . 1 . 2]" 1
182 1 10 CYS HB2 2 14 TYR QD 4.389 . 4.389 3.881 3.298 4.390 0.001 15 0 "[ . 1 . 2]" 1
183 1 10 CYS HB2 2 14 TYR QE 4.961 . 4.961 3.966 3.374 4.736 . 0 0 "[ . 1 . 2]" 1
184 1 10 CYS HB3 2 9 TRP HE3 6.050 . 6.050 5.663 4.936 6.052 0.002 14 0 "[ . 1 . 2]" 1
185 1 10 CYS HB3 2 14 TYR QD 4.389 . 4.389 3.804 3.407 4.269 . 0 0 "[ . 1 . 2]" 1
186 1 10 CYS HB3 2 14 TYR QE 4.961 . 4.961 4.346 3.288 4.961 0.000 19 0 "[ . 1 . 2]" 1
187 1 11 HIS H 1 12 VAL H 3.938 . 3.938 2.187 1.999 2.601 . 0 0 "[ . 1 . 2]" 1
188 1 11 HIS H 1 12 VAL MG1 5.720 . 5.720 3.095 2.975 3.346 . 0 0 "[ . 1 . 2]" 1
189 1 11 HIS HA 1 14 TYR H 4.983 . 4.983 4.260 3.675 4.803 . 0 0 "[ . 1 . 2]" 1
190 1 11 HIS HA 1 14 TYR QD 6.050 . 6.050 5.804 5.480 6.049 . 0 0 "[ . 1 . 2]" 1
191 1 11 HIS QB 1 12 VAL H 3.729 . 3.729 2.436 2.035 2.614 . 0 0 "[ . 1 . 2]" 1
192 1 11 HIS QB 1 12 VAL HA 5.302 . 5.302 3.888 3.742 4.173 . 0 0 "[ . 1 . 2]" 1
193 1 11 HIS QB 1 12 VAL MG1 4.554 . 4.554 3.893 3.583 4.007 . 0 0 "[ . 1 . 2]" 1
194 1 11 HIS QB 1 12 VAL MG2 5.874 . 5.874 4.932 4.820 5.095 . 0 0 "[ . 1 . 2]" 1
195 1 12 VAL H 1 12 VAL HB 3.641 . 3.641 2.617 2.530 2.712 . 0 0 "[ . 1 . 2]" 1
196 1 12 VAL H 1 12 VAL MG1 3.696 . 3.696 2.014 1.969 2.138 . 0 0 "[ . 1 . 2]" 1
197 1 12 VAL H 1 12 VAL MG2 4.433 . 4.433 3.777 3.764 3.794 . 0 0 "[ . 1 . 2]" 1
198 1 12 VAL HA 1 12 VAL MG1 3.564 . 3.564 3.196 3.193 3.203 . 0 0 "[ . 1 . 2]" 1
199 1 12 VAL HA 1 12 VAL MG2 3.575 . 3.575 2.335 2.245 2.398 . 0 0 "[ . 1 . 2]" 1
200 1 12 VAL HA 1 14 TYR H 5.808 . 5.808 5.253 4.844 5.694 . 0 0 "[ . 1 . 2]" 1
201 1 12 VAL MG1 1 13 MET H 3.960 . 3.960 1.973 1.944 2.005 . 0 0 "[ . 1 . 2]" 1
202 1 12 VAL MG1 1 13 MET HA 5.621 . 5.621 3.589 3.348 3.678 . 0 0 "[ . 1 . 2]" 1
203 1 12 VAL MG1 1 13 MET HG2 4.015 . 4.015 1.918 1.844 2.014 . 0 0 "[ . 1 . 2]" 1
204 1 12 VAL MG2 1 13 MET H 4.697 . 4.697 3.705 3.543 3.747 . 0 0 "[ . 1 . 2]" 1
205 1 12 VAL MG2 1 13 MET HA 4.642 . 4.642 3.758 3.624 3.834 . 0 0 "[ . 1 . 2]" 1
206 1 13 MET H 1 13 MET HB2 4.191 . 4.191 2.553 2.368 2.693 . 0 0 "[ . 1 . 2]" 1
207 1 13 MET H 1 13 MET QB 3.498 . 3.498 2.507 2.337 2.634 . 0 0 "[ . 1 . 2]" 1
208 1 13 MET H 1 13 MET HB3 4.191 . 4.191 3.667 3.587 3.723 . 0 0 "[ . 1 . 2]" 1
209 1 13 MET H 1 13 MET HG2 3.784 . 3.784 2.458 2.175 2.712 . 0 0 "[ . 1 . 2]" 1
210 1 13 MET H 1 13 MET HG3 4.532 . 4.532 3.739 3.440 3.998 . 0 0 "[ . 1 . 2]" 1
211 1 13 MET H 1 14 TYR H 3.718 . 3.718 2.406 2.086 2.691 . 0 0 "[ . 1 . 2]" 1
212 1 13 MET H 1 14 TYR QD 5.247 . 5.247 4.489 4.117 4.728 . 0 0 "[ . 1 . 2]" 1
213 1 13 MET HA 1 13 MET HG2 4.356 . 4.356 3.051 2.722 3.327 . 0 0 "[ . 1 . 2]" 1
214 1 13 MET HA 1 14 TYR QD 5.940 . 5.940 5.367 5.041 5.680 . 0 0 "[ . 1 . 2]" 1
215 1 13 MET QB 1 14 TYR H 3.938 . 3.938 2.274 1.977 2.658 . 0 0 "[ . 1 . 2]" 1
216 1 13 MET QB 1 14 TYR QD 4.180 . 4.180 2.930 2.535 3.281 . 0 0 "[ . 1 . 2]" 1
217 1 13 MET QB 1 14 TYR QE 4.686 . 4.686 3.781 3.518 4.075 . 0 0 "[ . 1 . 2]" 1
218 1 13 MET HB2 1 14 TYR H 4.565 . 4.565 2.308 2.006 2.704 . 0 0 "[ . 1 . 2]" 1
219 1 13 MET HB3 1 14 TYR H 4.565 . 4.565 3.460 2.994 3.909 . 0 0 "[ . 1 . 2]" 1
220 1 13 MET HG2 1 14 TYR H 5.148 . 5.148 4.080 3.765 4.418 . 0 0 "[ . 1 . 2]" 1
221 1 13 MET HG2 1 14 TYR QD 5.467 . 5.467 5.188 4.675 5.469 0.002 14 0 "[ . 1 . 2]" 1
222 1 13 MET HG3 1 14 TYR QD 5.830 . 5.830 4.846 4.452 5.178 . 0 0 "[ . 1 . 2]" 1
223 1 13 MET HG3 1 14 TYR QE 5.390 . 5.390 5.079 4.675 5.391 0.001 16 0 "[ . 1 . 2]" 1
224 1 14 TYR H 1 14 TYR HB2 4.268 . 4.268 2.382 2.272 2.547 . 0 0 "[ . 1 . 2]" 1
225 1 14 TYR H 1 14 TYR QB 3.619 . 3.619 2.351 2.247 2.503 . 0 0 "[ . 1 . 2]" 1
226 1 14 TYR H 1 14 TYR HB3 4.268 . 4.268 3.609 3.551 3.685 . 0 0 "[ . 1 . 2]" 1
227 1 14 TYR H 1 14 TYR QD 4.246 . 4.246 2.791 2.341 3.140 . 0 0 "[ . 1 . 2]" 1
228 1 14 TYR H 1 14 TYR QE 5.830 . 5.830 4.750 4.443 5.014 . 0 0 "[ . 1 . 2]" 1
229 1 14 TYR HA 1 14 TYR QD 3.553 . 3.553 2.749 2.530 3.016 . 0 0 "[ . 1 . 2]" 1
230 1 14 TYR HA 1 14 TYR QE 5.005 . 5.005 4.529 4.450 4.592 . 0 0 "[ . 1 . 2]" 1
231 1 14 TYR QD 2 6 LEU HB3 4.246 . 4.246 3.863 3.553 4.246 . 0 0 "[ . 1 . 2]" 1
232 1 14 TYR QD 2 6 LEU MD1 4.884 . 4.884 3.962 3.345 4.533 . 0 0 "[ . 1 . 2]" 1
233 1 14 TYR QD 2 6 LEU HG 4.730 . 4.730 4.696 4.359 4.732 0.002 7 0 "[ . 1 . 2]" 1
234 1 14 TYR QD 2 10 CYS HB2 4.389 . 4.389 3.884 3.379 4.381 . 0 0 "[ . 1 . 2]" 1
235 1 14 TYR QD 2 10 CYS HB3 4.389 . 4.389 3.765 3.218 4.168 . 0 0 "[ . 1 . 2]" 1
236 1 14 TYR QE 2 6 LEU H 5.390 . 5.390 5.038 4.481 5.391 0.001 8 0 "[ . 1 . 2]" 1
237 1 14 TYR QE 2 6 LEU HA 5.698 . 5.698 4.526 4.125 4.822 . 0 0 "[ . 1 . 2]" 1
238 1 14 TYR QE 2 6 LEU HB3 3.916 . 3.916 2.056 1.997 2.315 . 0 0 "[ . 1 . 2]" 1
239 1 14 TYR QE 2 6 LEU MD1 4.257 . 4.257 3.391 2.415 4.077 . 0 0 "[ . 1 . 2]" 1
240 1 14 TYR QE 2 6 LEU MD2 4.840 . 4.840 4.368 4.121 4.650 . 0 0 "[ . 1 . 2]" 1
241 1 14 TYR QE 2 6 LEU HG 3.850 . 3.850 3.261 2.705 3.850 . 0 0 "[ . 1 . 2]" 1
242 1 14 TYR QE 2 10 CYS H 6.050 . 6.050 5.205 4.876 5.700 . 0 0 "[ . 1 . 2]" 1
243 1 14 TYR QE 2 10 CYS HB2 4.961 . 4.961 3.886 3.363 4.603 . 0 0 "[ . 1 . 2]" 1
244 1 14 TYR QE 2 10 CYS QB 4.015 . 4.015 3.506 3.198 3.901 . 0 0 "[ . 1 . 2]" 1
245 1 14 TYR QE 2 10 CYS HB3 4.961 . 4.961 4.142 3.561 4.961 . 0 0 "[ . 1 . 2]" 1
246 2 1 LEU HA 2 2 PRO HD2 3.949 . 3.949 2.194 2.014 2.870 . 0 0 "[ . 1 . 2]" 1
247 2 1 LEU HA 2 2 PRO QD 3.311 . 3.311 2.035 1.965 2.131 . 0 0 "[ . 1 . 2]" 1
248 2 1 LEU HA 2 2 PRO HD3 3.949 . 3.949 2.626 2.076 2.870 . 0 0 "[ . 1 . 2]" 1
249 2 1 LEU QB 2 2 PRO QD 3.861 . 3.861 3.296 2.020 3.851 . 0 0 "[ . 1 . 2]" 1
250 2 1 LEU HB2 2 2 PRO HD2 5.654 . 5.654 4.522 3.559 5.137 . 0 0 "[ . 1 . 2]" 1
251 2 1 LEU HB2 2 2 PRO HD3 5.654 . 5.654 4.947 4.284 5.110 . 0 0 "[ . 1 . 2]" 1
252 2 1 LEU HB3 2 2 PRO HD2 5.654 . 5.654 3.727 2.057 4.734 . 0 0 "[ . 1 . 2]" 1
253 2 1 LEU HB3 2 2 PRO HD3 5.654 . 5.654 4.562 3.004 5.065 . 0 0 "[ . 1 . 2]" 1
254 2 3 SER HA 2 4 ASP H 3.619 . 3.619 2.834 2.156 3.571 . 0 0 "[ . 1 . 2]" 1
255 2 4 ASP H 2 4 ASP QB 3.894 . 3.894 2.584 2.114 3.267 . 0 0 "[ . 1 . 2]" 1
256 2 5 ASP HB2 2 8 PHE H 3.806 . 3.806 3.453 2.845 3.805 . 0 0 "[ . 1 . 2]" 1
257 2 5 ASP HB3 2 6 LEU H 3.410 . 3.410 2.685 2.106 3.410 . 7 0 "[ . 1 . 2]" 1
258 2 5 ASP HB3 2 8 PHE H 4.807 . 4.807 3.465 2.529 4.745 . 0 0 "[ . 1 . 2]" 1
259 2 6 LEU H 2 6 LEU HB2 3.124 . 3.124 2.314 2.196 2.459 . 0 0 "[ . 1 . 2]" 1
260 2 6 LEU H 2 6 LEU MD1 4.950 . 4.950 3.956 3.535 4.219 . 0 0 "[ . 1 . 2]" 1
261 2 6 LEU H 2 6 LEU MD2 4.598 . 4.598 2.379 1.932 2.812 . 0 0 "[ . 1 . 2]" 1
262 2 6 LEU H 2 7 GLU H 4.290 . 4.290 2.433 2.000 2.906 . 0 0 "[ . 1 . 2]" 1
263 2 6 LEU H 2 7 GLU HG3 6.050 . 6.050 4.943 3.249 5.725 . 0 0 "[ . 1 . 2]" 1
264 2 6 LEU HA 2 6 LEU MD1 3.696 . 3.696 2.037 1.942 2.192 . 0 0 "[ . 1 . 2]" 1
265 2 6 LEU HA 2 6 LEU MD2 3.971 . 3.971 2.550 2.307 2.933 . 0 0 "[ . 1 . 2]" 1
266 2 6 LEU HA 2 8 PHE H 5.181 . 5.181 3.995 3.864 4.132 . 0 0 "[ . 1 . 2]" 1
267 2 6 LEU HA 2 9 TRP HB2 3.993 . 3.993 3.110 2.698 3.570 . 0 0 "[ . 1 . 2]" 1
268 2 6 LEU HA 2 9 TRP HB3 3.938 . 3.938 2.903 2.587 3.551 . 0 0 "[ . 1 . 2]" 1
269 2 6 LEU HA 2 10 CYS H 4.950 . 4.950 3.031 2.613 3.568 . 0 0 "[ . 1 . 2]" 1
270 2 6 LEU HB2 2 6 LEU MD2 3.542 . 3.542 2.325 2.196 2.452 . 0 0 "[ . 1 . 2]" 1
271 2 6 LEU HB3 2 6 LEU MD1 3.619 . 3.619 2.320 2.218 2.366 . 0 0 "[ . 1 . 2]" 1
272 2 6 LEU HB3 2 9 TRP HB2 5.874 . 5.874 5.580 5.163 5.874 . 0 0 "[ . 1 . 2]" 1
273 2 6 LEU HB3 2 9 TRP HB3 5.467 . 5.467 4.868 4.631 5.159 . 0 0 "[ . 1 . 2]" 1
274 2 6 LEU HB3 2 10 CYS H 5.434 . 5.434 4.078 3.825 4.348 . 0 0 "[ . 1 . 2]" 1
275 2 6 LEU HB3 2 10 CYS QB 4.158 . 4.158 3.241 2.399 3.758 . 0 0 "[ . 1 . 2]" 1
276 2 6 LEU MD1 2 7 GLU H 5.335 . 5.335 4.652 4.463 4.751 . 0 0 "[ . 1 . 2]" 1
277 2 6 LEU MD1 2 9 TRP H 5.500 . 5.500 4.476 4.223 4.792 . 0 0 "[ . 1 . 2]" 1
278 2 6 LEU MD1 2 9 TRP HB2 4.829 . 4.829 3.694 3.384 4.165 . 0 0 "[ . 1 . 2]" 1
279 2 6 LEU MD1 2 9 TRP HB3 4.565 . 4.565 2.917 2.528 3.280 . 0 0 "[ . 1 . 2]" 1
280 2 6 LEU MD1 2 10 CYS H 5.511 . 5.511 3.418 2.904 3.853 . 0 0 "[ . 1 . 2]" 1
281 2 6 LEU MD2 2 9 TRP HB2 5.181 . 5.181 4.330 3.840 4.923 . 0 0 "[ . 1 . 2]" 1
282 2 6 LEU MD2 2 9 TRP HB3 5.269 . 5.269 4.375 3.838 5.023 . 0 0 "[ . 1 . 2]" 1
283 2 6 LEU MD2 2 10 CYS H 5.522 . 5.522 5.080 4.525 5.445 . 0 0 "[ . 1 . 2]" 1
284 2 7 GLU H 2 7 GLU HB2 4.070 . 4.070 3.611 3.570 3.716 . 0 0 "[ . 1 . 2]" 1
285 2 7 GLU H 2 7 GLU HG3 4.686 . 4.686 3.029 2.009 3.704 . 0 0 "[ . 1 . 2]" 1
286 2 7 GLU HB2 2 7 GLU HG3 2.981 . 2.981 2.465 2.240 2.926 . 0 0 "[ . 1 . 2]" 1
287 2 7 GLU HB2 2 8 PHE QD 6.050 . 6.050 5.907 5.588 6.049 . 0 0 "[ . 1 . 2]" 1
288 2 7 GLU HG3 2 8 PHE QD 5.544 . 5.544 4.704 4.264 5.209 . 0 0 "[ . 1 . 2]" 1
289 2 7 GLU HG3 2 9 TRP H 6.050 . 6.050 4.705 3.914 5.353 . 0 0 "[ . 1 . 2]" 1
290 2 8 PHE H 2 8 PHE HB2 3.322 . 3.322 2.700 2.566 2.933 . 0 0 "[ . 1 . 2]" 1
291 2 8 PHE H 2 8 PHE HB3 3.575 . 3.575 2.575 2.506 2.667 . 0 0 "[ . 1 . 2]" 1
292 2 8 PHE H 2 8 PHE QD 4.818 . 4.818 4.231 4.193 4.257 . 0 0 "[ . 1 . 2]" 1
293 2 8 PHE H 2 9 TRP H 3.553 . 3.553 2.255 2.013 2.543 . 0 0 "[ . 1 . 2]" 1
294 2 8 PHE H 2 9 TRP HB2 5.500 . 5.500 4.212 3.898 4.564 . 0 0 "[ . 1 . 2]" 1
295 2 8 PHE H 2 9 TRP HB3 6.050 . 6.050 4.983 4.796 5.350 . 0 0 "[ . 1 . 2]" 1
296 2 8 PHE HA 2 8 PHE QD 3.773 . 3.773 2.938 2.576 3.119 . 0 0 "[ . 1 . 2]" 1
297 2 8 PHE HA 2 8 PHE QE 5.082 . 5.082 4.626 4.501 4.703 . 0 0 "[ . 1 . 2]" 1
298 2 8 PHE HA 2 10 CYS H 5.676 . 5.676 4.887 4.176 5.316 . 0 0 "[ . 1 . 2]" 1
299 2 8 PHE HB2 2 9 TRP H 4.169 . 4.169 3.878 3.686 4.003 . 0 0 "[ . 1 . 2]" 1
300 2 8 PHE HB3 2 9 TRP H 3.773 . 3.773 2.697 2.484 2.838 . 0 0 "[ . 1 . 2]" 1
301 2 8 PHE HB3 2 9 TRP HD1 5.863 . 5.863 5.380 5.089 5.647 . 0 0 "[ . 1 . 2]" 1
302 2 8 PHE QD 2 9 TRP H 4.620 . 4.620 3.676 3.373 4.039 . 0 0 "[ . 1 . 2]" 1
303 2 8 PHE QD 2 9 TRP HA 4.532 . 4.532 3.290 2.997 3.900 . 0 0 "[ . 1 . 2]" 1
304 2 8 PHE QD 2 9 TRP HB2 5.269 . 5.269 4.375 3.905 4.678 . 0 0 "[ . 1 . 2]" 1
305 2 8 PHE QD 2 9 TRP HB3 6.050 . 6.050 5.549 5.227 5.877 . 0 0 "[ . 1 . 2]" 1
306 2 8 PHE QD 2 12 VAL H 5.643 . 5.643 5.085 4.371 5.619 . 0 0 "[ . 1 . 2]" 1
307 2 8 PHE QD 2 12 VAL MG1 4.224 . 4.224 3.275 2.712 3.766 . 0 0 "[ . 1 . 2]" 1
308 2 8 PHE QD 2 12 VAL MG2 5.126 . 5.126 5.010 4.503 5.127 0.001 19 0 "[ . 1 . 2]" 1
309 2 8 PHE QE 2 9 TRP H 6.050 . 6.050 5.839 5.538 6.041 . 0 0 "[ . 1 . 2]" 1
310 2 8 PHE QE 2 9 TRP HA 5.434 . 5.434 4.873 4.586 5.267 . 0 0 "[ . 1 . 2]" 1
311 2 8 PHE QE 2 12 VAL MG1 4.213 . 4.213 3.106 2.591 3.814 . 0 0 "[ . 1 . 2]" 1
312 2 8 PHE QE 2 12 VAL MG2 5.137 . 5.137 3.959 3.269 4.440 . 0 0 "[ . 1 . 2]" 1
313 2 8 PHE HZ 2 12 VAL MG1 5.192 . 5.192 4.407 3.790 5.031 . 0 0 "[ . 1 . 2]" 1
314 2 8 PHE HZ 2 12 VAL MG2 5.060 . 5.060 4.352 3.504 5.060 0.000 6 0 "[ . 1 . 2]" 1
315 2 9 TRP H 2 9 TRP HB2 3.564 . 3.564 2.199 2.129 2.291 . 0 0 "[ . 1 . 2]" 1
316 2 9 TRP H 2 9 TRP HB3 3.696 . 3.696 2.964 2.835 3.043 . 0 0 "[ . 1 . 2]" 1
317 2 9 TRP H 2 9 TRP HD1 4.752 . 4.752 4.481 4.351 4.650 . 0 0 "[ . 1 . 2]" 1
318 2 9 TRP H 2 9 TRP HE3 5.709 . 5.709 5.104 5.019 5.219 . 0 0 "[ . 1 . 2]" 1
319 2 9 TRP H 2 10 CYS H 4.004 . 4.004 2.715 2.499 2.878 . 0 0 "[ . 1 . 2]" 1
320 2 9 TRP H 2 12 VAL MG1 6.050 . 6.050 4.639 3.867 4.897 . 0 0 "[ . 1 . 2]" 1
321 2 9 TRP HA 2 9 TRP HD1 4.334 . 4.334 3.767 3.581 3.903 . 0 0 "[ . 1 . 2]" 1
322 2 9 TRP HA 2 9 TRP HE3 3.905 . 3.905 3.444 3.191 3.761 . 0 0 "[ . 1 . 2]" 1
323 2 9 TRP HA 2 11 HIS H 5.929 . 5.929 4.157 3.679 4.335 . 0 0 "[ . 1 . 2]" 1
324 2 9 TRP HA 2 12 VAL H 4.312 . 4.312 4.091 3.742 4.258 . 0 0 "[ . 1 . 2]" 1
325 2 9 TRP HA 2 12 VAL MG1 4.092 . 4.092 2.785 1.979 3.056 . 0 0 "[ . 1 . 2]" 1
326 2 9 TRP HA 2 12 VAL MG2 5.632 . 5.632 5.361 4.438 5.633 0.001 16 0 "[ . 1 . 2]" 1
327 2 9 TRP HA 2 13 MET HG2 4.246 . 4.246 4.143 3.561 4.247 0.001 1 0 "[ . 1 . 2]" 1
328 2 9 TRP HB2 2 9 TRP HD1 3.839 . 3.839 2.557 2.547 2.589 . 0 0 "[ . 1 . 2]" 1
329 2 9 TRP HB2 2 10 CYS H 4.290 . 4.290 3.335 3.121 3.632 . 0 0 "[ . 1 . 2]" 1
330 2 9 TRP HB3 2 9 TRP HE3 3.872 . 3.872 2.862 2.727 2.944 . 0 0 "[ . 1 . 2]" 1
331 2 9 TRP HB3 2 10 CYS H 4.059 . 4.059 2.359 2.063 3.009 . 0 0 "[ . 1 . 2]" 1
332 2 9 TRP HB3 2 11 HIS H 6.050 . 6.050 5.007 4.812 5.181 . 0 0 "[ . 1 . 2]" 1
333 2 9 TRP HD1 2 10 CYS H 6.050 . 6.050 5.715 5.486 6.005 . 0 0 "[ . 1 . 2]" 1
334 2 9 TRP HE3 2 10 CYS H 4.532 . 4.532 3.726 3.298 4.333 . 0 0 "[ . 1 . 2]" 1
335 2 9 TRP HE3 2 10 CYS HA 4.356 . 4.356 2.883 2.451 3.383 . 0 0 "[ . 1 . 2]" 1
336 2 9 TRP HE3 2 10 CYS HB2 6.050 . 6.050 4.645 3.783 5.438 . 0 0 "[ . 1 . 2]" 1
337 2 9 TRP HE3 2 10 CYS QB 5.258 . 5.258 4.296 3.664 4.674 . 0 0 "[ . 1 . 2]" 1
338 2 9 TRP HE3 2 10 CYS HB3 6.050 . 6.050 5.241 4.901 5.830 . 0 0 "[ . 1 . 2]" 1
339 2 9 TRP HE3 2 12 VAL MG1 4.917 . 4.917 4.276 3.884 4.705 . 0 0 "[ . 1 . 2]" 1
340 2 9 TRP HE3 2 13 MET HG2 4.565 . 4.565 4.279 3.790 4.538 . 0 0 "[ . 1 . 2]" 1
341 2 9 TRP HE3 2 13 MET HG3 5.115 . 5.115 3.750 3.040 4.140 . 0 0 "[ . 1 . 2]" 1
342 2 9 TRP HE3 2 14 TYR QE 5.742 . 5.742 3.742 2.988 4.103 . 0 0 "[ . 1 . 2]" 1
343 2 9 TRP HH2 2 12 VAL MG1 6.050 . 6.050 5.910 5.358 6.051 0.001 2 0 "[ . 1 . 2]" 1
344 2 9 TRP HH2 2 13 MET QB 4.785 . 4.785 3.444 3.119 3.891 . 0 0 "[ . 1 . 2]" 1
345 2 9 TRP HH2 2 14 TYR QE 4.323 . 4.323 3.434 3.083 4.051 . 0 0 "[ . 1 . 2]" 1
346 2 9 TRP HZ2 2 13 MET HG2 6.050 . 6.050 5.403 4.775 5.851 . 0 0 "[ . 1 . 2]" 1
347 2 9 TRP HZ2 2 13 MET HG3 5.203 . 5.203 3.865 3.229 4.247 . 0 0 "[ . 1 . 2]" 1
348 2 9 TRP HZ2 2 14 TYR QE 6.050 . 6.050 5.420 5.040 6.050 0.000 1 0 "[ . 1 . 2]" 1
349 2 9 TRP HZ3 2 10 CYS HA 5.401 . 5.401 4.455 3.852 5.035 . 0 0 "[ . 1 . 2]" 1
350 2 9 TRP HZ3 2 12 VAL MG1 5.786 . 5.786 5.107 4.577 5.512 . 0 0 "[ . 1 . 2]" 1
351 2 9 TRP HZ3 2 13 MET QB 4.543 . 4.543 2.308 2.011 2.812 . 0 0 "[ . 1 . 2]" 1
352 2 9 TRP HZ3 2 13 MET HG2 4.983 . 4.983 4.256 3.523 4.553 . 0 0 "[ . 1 . 2]" 1
353 2 9 TRP HZ3 2 13 MET HG3 5.137 . 5.137 3.106 2.713 3.534 . 0 0 "[ . 1 . 2]" 1
354 2 9 TRP HZ3 2 14 TYR QE 4.367 . 4.367 2.047 1.998 2.184 . 0 0 "[ . 1 . 2]" 1
355 2 10 CYS H 2 10 CYS HB2 3.850 . 3.850 2.403 2.175 2.658 . 0 0 "[ . 1 . 2]" 1
356 2 10 CYS H 2 10 CYS QB 3.366 . 3.366 2.297 2.154 2.593 . 0 0 "[ . 1 . 2]" 1
357 2 10 CYS H 2 10 CYS HB3 3.850 . 3.850 3.138 2.476 3.612 . 0 0 "[ . 1 . 2]" 1
358 2 10 CYS H 2 11 HIS H 4.257 . 4.257 3.673 2.530 3.845 . 0 0 "[ . 1 . 2]" 1
359 2 10 CYS H 2 12 VAL H 5.566 . 5.566 4.975 4.343 5.220 . 0 0 "[ . 1 . 2]" 1
360 2 10 CYS H 2 14 TYR QD 5.786 . 5.786 5.403 4.658 5.784 . 0 0 "[ . 1 . 2]" 1
361 2 10 CYS HA 2 12 VAL H 5.412 . 5.412 4.644 4.440 4.949 . 0 0 "[ . 1 . 2]" 1
362 2 10 CYS HA 2 13 MET H 5.786 . 5.786 4.276 3.794 4.549 . 0 0 "[ . 1 . 2]" 1
363 2 10 CYS HA 2 14 TYR H 4.917 . 4.917 3.439 2.854 3.754 . 0 0 "[ . 1 . 2]" 1
364 2 10 CYS HA 2 14 TYR QD 3.718 . 3.718 2.927 2.149 3.179 . 0 0 "[ . 1 . 2]" 1
365 2 10 CYS HA 2 14 TYR QE 5.104 . 5.104 4.917 4.171 5.104 0.000 9 0 "[ . 1 . 2]" 1
366 2 10 CYS QB 2 11 HIS H 4.785 . 4.785 3.891 2.829 4.049 . 0 0 "[ . 1 . 2]" 1
367 2 11 HIS H 2 12 VAL H 3.938 . 3.938 2.274 1.999 2.585 . 0 0 "[ . 1 . 2]" 1
368 2 11 HIS H 2 12 VAL MG1 5.720 . 5.720 3.197 3.018 3.585 . 0 0 "[ . 1 . 2]" 1
369 2 11 HIS HA 2 14 TYR H 4.983 . 4.983 4.109 3.598 4.519 . 0 0 "[ . 1 . 2]" 1
370 2 11 HIS HA 2 14 TYR QD 6.050 . 6.050 5.827 5.446 6.049 . 0 0 "[ . 1 . 2]" 1
371 2 11 HIS QB 2 12 VAL H 3.729 . 3.729 2.371 2.035 2.585 . 0 0 "[ . 1 . 2]" 1
372 2 11 HIS QB 2 12 VAL HA 5.302 . 5.302 3.909 3.731 4.111 . 0 0 "[ . 1 . 2]" 1
373 2 11 HIS QB 2 12 VAL MG1 4.554 . 4.554 3.825 3.659 3.980 . 0 0 "[ . 1 . 2]" 1
374 2 11 HIS QB 2 12 VAL MG2 5.874 . 5.874 4.920 4.856 5.067 . 0 0 "[ . 1 . 2]" 1
375 2 12 VAL H 2 12 VAL HB 3.641 . 3.641 2.623 2.524 2.700 . 0 0 "[ . 1 . 2]" 1
376 2 12 VAL H 2 12 VAL MG1 3.696 . 3.696 2.013 1.967 2.131 . 0 0 "[ . 1 . 2]" 1
377 2 12 VAL H 2 12 VAL MG2 4.433 . 4.433 3.778 3.763 3.792 . 0 0 "[ . 1 . 2]" 1
378 2 12 VAL HA 2 12 VAL MG1 3.564 . 3.564 3.198 3.194 3.207 . 0 0 "[ . 1 . 2]" 1
379 2 12 VAL HA 2 12 VAL MG2 3.575 . 3.575 2.339 2.244 2.394 . 0 0 "[ . 1 . 2]" 1
380 2 12 VAL HA 2 14 TYR H 5.808 . 5.808 5.059 4.504 5.809 0.001 14 0 "[ . 1 . 2]" 1
381 2 12 VAL MG1 2 13 MET H 3.960 . 3.960 2.006 1.921 2.218 . 0 0 "[ . 1 . 2]" 1
382 2 12 VAL MG1 2 13 MET HA 5.621 . 5.621 3.548 3.341 3.668 . 0 0 "[ . 1 . 2]" 1
383 2 12 VAL MG1 2 13 MET HG2 4.015 . 4.015 1.958 1.832 2.080 . 0 0 "[ . 1 . 2]" 1
384 2 12 VAL MG2 2 13 MET H 4.697 . 4.697 3.703 3.552 3.749 . 0 0 "[ . 1 . 2]" 1
385 2 12 VAL MG2 2 13 MET HA 4.642 . 4.642 3.731 3.612 3.837 . 0 0 "[ . 1 . 2]" 1
386 2 13 MET H 2 13 MET HB2 4.191 . 4.191 2.469 2.338 2.680 . 0 0 "[ . 1 . 2]" 1
387 2 13 MET H 2 13 MET QB 3.498 . 3.498 2.431 2.310 2.621 . 0 0 "[ . 1 . 2]" 1
388 2 13 MET H 2 13 MET HB3 4.191 . 4.191 3.642 3.587 3.705 . 0 0 "[ . 1 . 2]" 1
389 2 13 MET H 2 13 MET HG2 3.784 . 3.784 2.591 2.287 2.929 . 0 0 "[ . 1 . 2]" 1
390 2 13 MET H 2 13 MET HG3 4.532 . 4.532 3.788 3.337 4.088 . 0 0 "[ . 1 . 2]" 1
391 2 13 MET H 2 14 TYR H 3.718 . 3.718 2.363 2.174 2.714 . 0 0 "[ . 1 . 2]" 1
392 2 13 MET H 2 14 TYR QD 5.247 . 5.247 4.450 4.084 4.790 . 0 0 "[ . 1 . 2]" 1
393 2 13 MET HA 2 13 MET HG2 4.356 . 4.356 2.956 2.673 3.226 . 0 0 "[ . 1 . 2]" 1
394 2 13 MET HA 2 14 TYR QD 5.940 . 5.940 5.229 4.935 5.410 . 0 0 "[ . 1 . 2]" 1
395 2 13 MET QB 2 14 TYR H 3.938 . 3.938 2.423 2.025 2.757 . 0 0 "[ . 1 . 2]" 1
396 2 13 MET QB 2 14 TYR QD 4.180 . 4.180 2.830 2.511 3.132 . 0 0 "[ . 1 . 2]" 1
397 2 13 MET QB 2 14 TYR QE 4.686 . 4.686 3.648 3.258 3.879 . 0 0 "[ . 1 . 2]" 1
398 2 13 MET HB2 2 14 TYR H 4.565 . 4.565 2.473 2.047 2.823 . 0 0 "[ . 1 . 2]" 1
399 2 13 MET HB3 2 14 TYR H 4.565 . 4.565 3.487 2.737 3.863 . 0 0 "[ . 1 . 2]" 1
400 2 13 MET HG2 2 14 TYR H 5.148 . 5.148 4.261 3.925 4.402 . 0 0 "[ . 1 . 2]" 1
401 2 13 MET HG2 2 14 TYR QD 5.467 . 5.467 5.269 4.908 5.467 0.000 7 0 "[ . 1 . 2]" 1
402 2 13 MET HG3 2 14 TYR QD 5.830 . 5.830 4.806 4.479 5.200 . 0 0 "[ . 1 . 2]" 1
403 2 13 MET HG3 2 14 TYR QE 5.390 . 5.390 4.996 4.600 5.390 0.000 8 0 "[ . 1 . 2]" 1
404 2 14 TYR H 2 14 TYR HB2 4.268 . 4.268 2.423 2.311 2.734 . 0 0 "[ . 1 . 2]" 1
405 2 14 TYR H 2 14 TYR QB 3.619 . 3.619 2.389 2.284 2.678 . 0 0 "[ . 1 . 2]" 1
406 2 14 TYR H 2 14 TYR HB3 4.268 . 4.268 3.637 3.567 3.834 . 0 0 "[ . 1 . 2]" 1
407 2 14 TYR H 2 14 TYR QD 4.246 . 4.246 2.871 2.508 3.323 . 0 0 "[ . 1 . 2]" 1
408 2 14 TYR H 2 14 TYR QE 5.830 . 5.830 4.861 4.467 5.102 . 0 0 "[ . 1 . 2]" 1
409 2 14 TYR HA 2 14 TYR QD 3.553 . 3.553 2.795 2.616 3.042 . 0 0 "[ . 1 . 2]" 1
410 2 14 TYR HA 2 14 TYR QE 5.005 . 5.005 4.547 4.483 4.613 . 0 0 "[ . 1 . 2]" 1
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