NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
548801 |
2lsw   |
18449 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lsw
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 379
_Distance_constraint_stats_list.Viol_count 1619
_Distance_constraint_stats_list.Viol_total 4220.643
_Distance_constraint_stats_list.Viol_max 0.496
_Distance_constraint_stats_list.Viol_rms 0.0703
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0278
_Distance_constraint_stats_list.Viol_average_violations_only 0.1303
_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 6 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LYS 1.378 0.154 18 0 "[ . 1 . 2]"
1 8 LYS 2.035 0.263 9 0 "[ . 1 . 2]"
1 9 GLU 1.263 0.128 9 0 "[ . 1 . 2]"
1 10 LYS 1.554 0.151 12 0 "[ . 1 . 2]"
1 11 LYS 1.174 0.126 6 0 "[ . 1 . 2]"
1 12 LYS 1.853 0.181 14 0 "[ . 1 . 2]"
1 13 GLY 1.618 0.114 11 0 "[ . 1 . 2]"
1 14 PRO 3.424 0.154 14 0 "[ . 1 . 2]"
1 15 GLU 19.639 0.483 4 0 "[ . 1 . 2]"
1 16 LYS 27.670 0.496 7 0 "[ . 1 . 2]"
1 17 THR 8.979 0.246 3 0 "[ . 1 . 2]"
1 18 ASP 11.035 0.284 19 0 "[ . 1 . 2]"
1 19 GLU 8.205 0.196 18 0 "[ . 1 . 2]"
1 20 TYR 11.589 0.302 18 0 "[ . 1 . 2]"
1 21 LEU 10.232 0.192 16 0 "[ . 1 . 2]"
1 22 LEU 7.676 0.174 18 0 "[ . 1 . 2]"
1 23 ALA 1.595 0.131 1 0 "[ . 1 . 2]"
1 24 ARG 6.540 0.196 3 0 "[ . 1 . 2]"
1 25 PHE 4.754 0.156 18 0 "[ . 1 . 2]"
1 26 LYS 11.100 0.440 20 0 "[ . 1 . 2]"
1 27 GLY 11.395 0.440 20 0 "[ . 1 . 2]"
1 28 ASP 8.746 0.290 14 0 "[ . 1 . 2]"
1 29 GLY 1.626 0.290 14 0 "[ . 1 . 2]"
1 30 VAL 10.212 0.200 17 0 "[ . 1 . 2]"
1 31 LYS 5.031 0.200 17 0 "[ . 1 . 2]"
1 32 TYR 13.233 0.361 20 0 "[ . 1 . 2]"
1 33 LYS 5.360 0.186 9 0 "[ . 1 . 2]"
1 34 ALA 9.991 0.186 9 0 "[ . 1 . 2]"
1 35 LYS 10.274 0.182 11 0 "[ . 1 . 2]"
1 36 LEU 11.197 0.246 10 0 "[ . 1 . 2]"
1 37 ILE 18.045 0.231 2 0 "[ . 1 . 2]"
1 38 GLY 9.592 0.219 2 0 "[ . 1 . 2]"
1 39 ILE 22.016 0.404 16 0 "[ . 1 . 2]"
1 40 ASP 15.556 0.404 16 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 6 SER H 1 6 SER QB 2.000 . 6.000 3.098 2.890 3.434 . 0 0 "[ . 1 . 2]" 1
2 1 6 SER QB 1 7 LYS H 2.000 . 6.000 3.180 1.801 4.080 . 0 0 "[ . 1 . 2]" 1
3 1 7 LYS H 1 7 LYS HA 2.000 . 2.700 2.702 2.363 2.854 0.154 18 0 "[ . 1 . 2]" 1
4 1 7 LYS H 1 7 LYS QB 2.000 . 3.300 2.362 1.936 2.923 . 0 0 "[ . 1 . 2]" 1
5 1 7 LYS H 1 7 LYS QG 2.000 . 6.000 3.148 1.976 4.178 . 0 0 "[ . 1 . 2]" 1
6 1 8 LYS H 1 8 LYS HA 2.000 . 2.700 2.751 2.362 2.963 0.263 9 0 "[ . 1 . 2]" 1
7 1 8 LYS H 1 8 LYS QB 2.000 . 3.300 2.408 1.924 2.912 . 0 0 "[ . 1 . 2]" 1
8 1 8 LYS H 1 8 LYS QG 2.000 . 6.000 3.369 2.014 4.284 . 0 0 "[ . 1 . 2]" 1
9 1 9 GLU H 1 9 GLU HA 2.000 . 2.700 2.608 2.355 2.828 0.128 9 0 "[ . 1 . 2]" 1
10 1 9 GLU H 1 9 GLU QB 2.000 . 3.300 2.535 1.937 2.915 . 0 0 "[ . 1 . 2]" 1
11 1 9 GLU H 1 9 GLU HB3 2.000 . 3.300 3.020 2.195 3.405 0.105 16 0 "[ . 1 . 2]" 1
12 1 9 GLU H 1 9 GLU QG 2.000 . 6.000 3.589 1.821 4.444 . 0 0 "[ . 1 . 2]" 1
13 1 9 GLU HA 1 9 GLU QG 2.000 . 6.000 2.717 1.960 3.421 . 0 0 "[ . 1 . 2]" 1
14 1 9 GLU QB 1 10 LYS H 2.000 . 5.000 3.276 1.829 4.070 . 0 0 "[ . 1 . 2]" 1
15 1 9 GLU HB2 1 9 GLU QG 2.000 . 2.700 2.374 2.180 2.545 . 0 0 "[ . 1 . 2]" 1
16 1 9 GLU HB3 1 9 GLU QG 2.000 . 2.700 2.306 2.166 2.542 . 0 0 "[ . 1 . 2]" 1
17 1 10 LYS H 1 10 LYS HA 2.000 . 2.700 2.762 2.376 2.851 0.151 12 0 "[ . 1 . 2]" 1
18 1 10 LYS H 1 10 LYS QB 2.000 . 2.700 2.075 1.920 2.587 . 0 0 "[ . 1 . 2]" 1
19 1 10 LYS H 1 10 LYS QG 2.000 . 5.000 3.296 2.290 4.088 . 0 0 "[ . 1 . 2]" 1
20 1 11 LYS H 1 11 LYS HA 2.000 . 2.700 2.720 2.397 2.826 0.126 6 0 "[ . 1 . 2]" 1
21 1 11 LYS H 1 11 LYS QB 2.000 . 2.700 2.088 1.912 2.588 . 0 0 "[ . 1 . 2]" 1
22 1 11 LYS H 1 11 LYS QG 2.000 . 5.000 3.550 2.628 4.201 . 0 0 "[ . 1 . 2]" 1
23 1 11 LYS HA 1 11 LYS QB 2.000 . 2.700 2.470 2.297 2.545 . 0 0 "[ . 1 . 2]" 1
24 1 11 LYS HA 1 11 LYS QG 2.000 . 3.300 2.158 1.910 2.616 . 0 0 "[ . 1 . 2]" 1
25 1 11 LYS HA 1 12 LYS H 2.000 . 2.700 2.429 2.203 2.785 0.085 3 0 "[ . 1 . 2]" 1
26 1 12 LYS H 1 12 LYS HA 2.000 . 2.700 2.786 2.725 2.881 0.181 14 0 "[ . 1 . 2]" 1
27 1 12 LYS H 1 12 LYS QB 2.000 . 2.700 2.112 1.982 2.231 . 0 0 "[ . 1 . 2]" 1
28 1 12 LYS H 1 12 LYS QG 2.000 . 3.300 2.583 2.285 2.876 . 0 0 "[ . 1 . 2]" 1
29 1 12 LYS HA 1 12 LYS QB 2.000 . 3.300 2.394 2.191 2.526 . 0 0 "[ . 1 . 2]" 1
30 1 12 LYS HA 1 12 LYS QG 2.000 . 5.000 2.600 2.071 3.398 . 0 0 "[ . 1 . 2]" 1
31 1 12 LYS HA 1 13 GLY H 2.000 . 2.700 2.385 2.212 2.726 0.026 12 0 "[ . 1 . 2]" 1
32 1 12 LYS QB 1 13 GLY H 2.000 . 5.000 3.233 1.937 4.079 . 0 0 "[ . 1 . 2]" 1
33 1 12 LYS QG 1 13 GLY H 2.000 . 6.000 3.932 3.350 4.643 . 0 0 "[ . 1 . 2]" 1
34 1 13 GLY H 1 13 GLY HA2 2.000 . 2.700 2.586 2.331 2.811 0.111 8 0 "[ . 1 . 2]" 1
35 1 13 GLY H 1 13 GLY HA3 2.000 . 2.700 2.571 2.324 2.814 0.114 11 0 "[ . 1 . 2]" 1
36 1 13 GLY H 1 14 PRO QD 2.000 . 5.000 4.230 4.005 4.330 . 0 0 "[ . 1 . 2]" 1
37 1 13 GLY HA2 1 14 PRO QD 2.000 . 2.700 2.441 2.168 2.669 . 0 0 "[ . 1 . 2]" 1
38 1 13 GLY HA3 1 14 PRO QD 2.000 . 2.700 2.094 1.811 2.370 . 0 0 "[ . 1 . 2]" 1
39 1 14 PRO HA 1 14 PRO HB2 2.000 . 2.700 2.714 2.710 2.718 0.018 6 0 "[ . 1 . 2]" 1
40 1 14 PRO HA 1 14 PRO HB3 2.000 . 2.700 2.279 2.271 2.282 . 0 0 "[ . 1 . 2]" 1
41 1 14 PRO HA 1 14 PRO QG 2.000 . 3.300 3.447 3.437 3.454 0.154 14 0 "[ . 1 . 2]" 1
42 1 14 PRO HA 1 15 GLU H 2.000 . 2.700 2.552 2.310 2.772 0.072 10 0 "[ . 1 . 2]" 1
43 1 14 PRO HB2 1 15 GLU H 2.000 . 3.300 2.491 1.913 3.190 . 0 0 "[ . 1 . 2]" 1
44 1 14 PRO HB3 1 14 PRO QD 2.000 . 3.300 2.869 2.826 2.910 . 0 0 "[ . 1 . 2]" 1
45 1 14 PRO QD 1 14 PRO QG 2.000 . 2.700 1.964 1.957 1.975 . 0 0 "[ . 1 . 2]" 1
46 1 14 PRO QD 1 15 GLU H 2.000 . 6.000 4.895 4.714 5.017 . 0 0 "[ . 1 . 2]" 1
47 1 15 GLU H 1 15 GLU HA 2.000 . 2.700 2.899 2.859 2.920 0.220 1 0 "[ . 1 . 2]" 1
48 1 15 GLU H 1 15 GLU HB2 2.000 . 3.300 3.308 3.267 3.357 0.057 19 0 "[ . 1 . 2]" 1
49 1 15 GLU H 1 15 GLU QB 2.000 . 2.700 1.911 1.863 1.964 . 0 0 "[ . 1 . 2]" 1
50 1 15 GLU H 1 15 GLU HB3 2.000 . 2.700 1.923 1.874 1.978 . 0 0 "[ . 1 . 2]" 1
51 1 15 GLU H 1 15 GLU QG 2.000 . 3.300 3.048 2.961 3.139 . 0 0 "[ . 1 . 2]" 1
52 1 15 GLU H 1 16 LYS H 2.000 . 3.300 2.398 2.276 2.520 . 0 0 "[ . 1 . 2]" 1
53 1 15 GLU HA 1 15 GLU QG 2.000 . 6.000 3.219 3.066 3.350 . 0 0 "[ . 1 . 2]" 1
54 1 15 GLU HA 1 16 LYS H 2.000 . 2.700 3.032 2.964 3.091 0.391 10 0 "[ . 1 . 2]" 1
55 1 15 GLU HB2 1 15 GLU QG 2.000 . 2.700 2.441 2.385 2.535 . 0 0 "[ . 1 . 2]" 1
56 1 15 GLU HB2 1 16 LYS H 2.000 . 5.000 4.459 4.418 4.493 . 0 0 "[ . 1 . 2]" 1
57 1 15 GLU HB3 1 15 GLU QG 2.000 . 3.300 2.231 2.152 2.331 . 0 0 "[ . 1 . 2]" 1
58 1 15 GLU HB3 1 16 LYS H 2.000 . 3.300 3.725 3.647 3.783 0.483 4 0 "[ . 1 . 2]" 1
59 1 15 GLU QG 1 16 LYS H 2.000 . 5.000 3.356 3.211 3.533 . 0 0 "[ . 1 . 2]" 1
60 1 16 LYS H 1 16 LYS HB2 2.000 . 2.700 1.805 1.788 1.822 0.012 18 0 "[ . 1 . 2]" 1
61 1 16 LYS H 1 16 LYS HB3 2.000 . 2.700 3.127 3.043 3.196 0.496 7 0 "[ . 1 . 2]" 1
62 1 16 LYS H 1 16 LYS QD 2.000 . 6.000 4.339 4.099 4.461 . 0 0 "[ . 1 . 2]" 1
63 1 16 LYS H 1 16 LYS QG 2.000 . 3.300 3.124 2.946 3.235 . 0 0 "[ . 1 . 2]" 1
64 1 16 LYS HA 1 16 LYS HB2 2.000 . 2.700 2.852 2.831 2.891 0.191 7 0 "[ . 1 . 2]" 1
65 1 16 LYS HA 1 16 LYS QD 2.000 . 3.300 2.498 1.853 3.106 . 0 0 "[ . 1 . 2]" 1
66 1 16 LYS HA 1 16 LYS QG 2.000 . 3.300 2.146 1.939 2.568 . 0 0 "[ . 1 . 2]" 1
67 1 16 LYS HA 1 17 THR H 2.000 . 2.700 2.379 2.248 2.645 . 0 0 "[ . 1 . 2]" 1
68 1 16 LYS HB2 1 17 THR H 2.000 . 5.000 4.296 3.960 4.618 . 0 0 "[ . 1 . 2]" 1
69 1 16 LYS HB2 1 18 ASP H 2.000 . 6.000 6.010 5.585 6.284 0.284 19 0 "[ . 1 . 2]" 1
70 1 16 LYS HB3 1 17 THR H 2.000 . 5.000 3.225 2.611 4.102 . 0 0 "[ . 1 . 2]" 1
71 1 16 LYS HB3 1 18 ASP H 2.000 . 6.000 4.797 4.060 5.796 . 0 0 "[ . 1 . 2]" 1
72 1 16 LYS HB3 1 20 TYR QD 2.000 . 3.300 2.645 2.021 2.976 . 0 0 "[ . 1 . 2]" 1
73 1 16 LYS HB3 1 20 TYR QE 2.000 . 5.000 4.633 4.006 4.831 . 0 0 "[ . 1 . 2]" 1
74 1 16 LYS QG 1 17 THR H 2.000 . 6.000 3.766 3.405 4.273 . 0 0 "[ . 1 . 2]" 1
75 1 17 THR H 1 17 THR HA 2.000 . 2.700 2.888 2.865 2.946 0.246 3 0 "[ . 1 . 2]" 1
76 1 17 THR H 1 17 THR HB 2.000 . 3.300 3.345 3.164 3.432 0.132 6 0 "[ . 1 . 2]" 1
77 1 17 THR H 1 17 THR MG 2.000 . 5.000 3.953 3.828 4.028 . 0 0 "[ . 1 . 2]" 1
78 1 17 THR H 1 18 ASP H 2.000 . 3.300 1.789 1.754 1.808 0.046 19 0 "[ . 1 . 2]" 1
79 1 17 THR H 1 19 GLU H 2.000 . 6.000 3.775 3.578 4.012 . 0 0 "[ . 1 . 2]" 1
80 1 17 THR HA 1 17 THR MG 2.000 . 2.700 2.056 1.910 2.192 . 0 0 "[ . 1 . 2]" 1
81 1 17 THR HA 1 18 ASP H 2.000 . 3.300 3.486 3.407 3.501 0.201 9 0 "[ . 1 . 2]" 1
82 1 17 THR HB 1 17 THR MG 2.000 . 2.700 2.123 2.099 2.141 . 0 0 "[ . 1 . 2]" 1
83 1 17 THR HB 1 18 ASP H 2.000 . 3.300 3.071 2.947 3.327 0.027 3 0 "[ . 1 . 2]" 1
84 1 17 THR HB 1 20 TYR QD 2.000 . 5.000 4.586 4.496 4.684 . 0 0 "[ . 1 . 2]" 1
85 1 17 THR HB 1 20 TYR QE 2.000 . 6.000 4.586 4.367 4.826 . 0 0 "[ . 1 . 2]" 1
86 1 17 THR MG 1 18 ASP H 2.000 . 5.000 4.223 4.093 4.317 . 0 0 "[ . 1 . 2]" 1
87 1 17 THR MG 1 20 TYR QD 2.000 . 6.000 3.911 3.841 4.027 . 0 0 "[ . 1 . 2]" 1
88 1 18 ASP H 1 18 ASP QB 2.000 . 2.700 2.204 2.085 2.360 . 0 0 "[ . 1 . 2]" 1
89 1 18 ASP H 1 19 GLU H 2.000 . 3.300 2.621 2.476 2.681 . 0 0 "[ . 1 . 2]" 1
90 1 18 ASP HA 1 18 ASP QB 2.000 . 2.700 2.467 2.301 2.540 . 0 0 "[ . 1 . 2]" 1
91 1 18 ASP HA 1 19 GLU H 2.000 . 3.300 3.489 3.485 3.496 0.196 18 0 "[ . 1 . 2]" 1
92 1 18 ASP HA 1 22 LEU H 2.000 . 6.000 6.119 6.044 6.174 0.174 18 0 "[ . 1 . 2]" 1
93 1 18 ASP QB 1 19 GLU H 2.000 . 3.300 1.937 1.833 2.099 . 0 0 "[ . 1 . 2]" 1
94 1 19 GLU H 1 19 GLU HA 2.000 . 2.700 2.845 2.836 2.855 0.155 19 0 "[ . 1 . 2]" 1
95 1 19 GLU H 1 19 GLU QB 2.000 . 2.700 2.034 1.979 2.115 . 0 0 "[ . 1 . 2]" 1
96 1 19 GLU H 1 19 GLU HG2 2.000 . 5.000 3.489 2.917 4.009 . 0 0 "[ . 1 . 2]" 1
97 1 19 GLU H 1 19 GLU QG 2.000 . 3.300 2.841 2.610 3.010 . 0 0 "[ . 1 . 2]" 1
98 1 19 GLU H 1 19 GLU HG3 2.000 . 6.000 3.142 2.702 3.785 . 0 0 "[ . 1 . 2]" 1
99 1 19 GLU H 1 20 TYR H 2.000 . 3.300 2.522 2.481 2.560 . 0 0 "[ . 1 . 2]" 1
100 1 19 GLU H 1 20 TYR QD 2.000 . 6.000 4.394 4.316 4.535 . 0 0 "[ . 1 . 2]" 1
101 1 19 GLU HA 1 19 GLU QB 2.000 . 2.700 2.506 2.462 2.526 . 0 0 "[ . 1 . 2]" 1
102 1 19 GLU HA 1 19 GLU HG2 2.000 . 5.000 2.240 1.989 3.063 . 0 0 "[ . 1 . 2]" 1
103 1 19 GLU HA 1 19 GLU HG3 2.000 . 5.000 3.099 2.186 3.568 . 0 0 "[ . 1 . 2]" 1
104 1 19 GLU HA 1 20 TYR H 2.000 . 3.300 3.376 3.364 3.385 0.085 2 0 "[ . 1 . 2]" 1
105 1 19 GLU QB 1 19 GLU HG2 2.000 . 2.700 2.455 2.179 2.543 . 0 0 "[ . 1 . 2]" 1
106 1 19 GLU QB 1 20 TYR H 2.000 . 3.300 3.025 2.971 3.061 . 0 0 "[ . 1 . 2]" 1
107 1 19 GLU QG 1 20 TYR H 2.000 . 6.000 4.435 4.328 4.521 . 0 0 "[ . 1 . 2]" 1
108 1 19 GLU HG2 1 20 TYR H 2.000 . 6.000 4.974 4.784 5.424 . 0 0 "[ . 1 . 2]" 1
109 1 19 GLU HG3 1 20 TYR H 2.000 . 6.000 5.041 4.654 5.409 . 0 0 "[ . 1 . 2]" 1
110 1 20 TYR H 1 20 TYR HB2 2.000 . 3.300 3.348 3.319 3.372 0.072 10 0 "[ . 1 . 2]" 1
111 1 20 TYR H 1 20 TYR QB 2.000 . 2.700 1.967 1.922 1.995 . 0 0 "[ . 1 . 2]" 1
112 1 20 TYR H 1 20 TYR HB3 2.000 . 3.300 1.981 1.934 2.010 . 0 0 "[ . 1 . 2]" 1
113 1 20 TYR H 1 20 TYR QD 2.000 . 3.300 2.515 2.460 2.616 . 0 0 "[ . 1 . 2]" 1
114 1 20 TYR H 1 20 TYR QE 2.000 . 6.000 4.842 4.789 4.934 . 0 0 "[ . 1 . 2]" 1
115 1 20 TYR H 1 21 LEU H 2.000 . 5.000 2.463 2.395 2.522 . 0 0 "[ . 1 . 2]" 1
116 1 20 TYR HA 1 20 TYR QD 2.000 . 3.300 3.596 3.589 3.602 0.302 18 0 "[ . 1 . 2]" 1
117 1 20 TYR HA 1 21 LEU H 2.000 . 3.300 3.452 3.431 3.469 0.169 6 0 "[ . 1 . 2]" 1
118 1 20 TYR HA 1 23 ALA H 2.000 . 6.000 2.954 2.845 3.044 . 0 0 "[ . 1 . 2]" 1
119 1 20 TYR HA 1 23 ALA MB 2.000 . 2.700 1.938 1.866 2.119 . 0 0 "[ . 1 . 2]" 1
120 1 20 TYR QB 1 21 LEU H 2.000 . 6.000 3.485 3.452 3.531 . 0 0 "[ . 1 . 2]" 1
121 1 20 TYR HB2 1 20 TYR QD 2.000 . 2.700 2.258 2.232 2.274 . 0 0 "[ . 1 . 2]" 1
122 1 20 TYR HB2 1 21 LEU H 2.000 . 6.000 4.374 4.359 4.390 . 0 0 "[ . 1 . 2]" 1
123 1 20 TYR HB3 1 20 TYR QD 2.000 . 2.700 2.706 2.689 2.722 0.022 9 0 "[ . 1 . 2]" 1
124 1 20 TYR HB3 1 21 LEU H 2.000 . 6.000 3.661 3.619 3.723 . 0 0 "[ . 1 . 2]" 1
125 1 20 TYR QD 1 21 LEU H 2.000 . 5.000 1.848 1.819 1.920 . 0 0 "[ . 1 . 2]" 1
126 1 20 TYR QD 1 21 LEU HA 2.000 . 6.000 3.122 2.993 3.221 . 0 0 "[ . 1 . 2]" 1
127 1 20 TYR QD 1 23 ALA MB 2.000 . 5.000 3.640 3.390 3.871 . 0 0 "[ . 1 . 2]" 1
128 1 20 TYR QE 1 21 LEU H 2.000 . 6.000 3.771 3.694 3.941 . 0 0 "[ . 1 . 2]" 1
129 1 20 TYR QE 1 24 ARG HG2 2.000 . 6.000 4.855 4.034 5.299 . 0 0 "[ . 1 . 2]" 1
130 1 20 TYR QE 1 24 ARG HG3 2.000 . 6.000 3.889 2.846 5.064 . 0 0 "[ . 1 . 2]" 1
131 1 21 LEU H 1 21 LEU HA 2.000 . 2.700 2.764 2.749 2.783 0.083 9 0 "[ . 1 . 2]" 1
132 1 21 LEU H 1 21 LEU HB2 2.000 . 5.000 2.014 1.997 2.031 . 0 0 "[ . 1 . 2]" 1
133 1 21 LEU H 1 21 LEU QB 2.000 . 3.300 2.000 1.983 2.016 . 0 0 "[ . 1 . 2]" 1
134 1 21 LEU H 1 21 LEU HB3 2.000 . 3.300 3.378 3.363 3.394 0.094 2 0 "[ . 1 . 2]" 1
135 1 21 LEU H 1 21 LEU QD 2.000 . 3.300 2.135 1.928 2.417 . 0 0 "[ . 1 . 2]" 1
136 1 21 LEU H 1 21 LEU HG 2.000 . 5.000 4.109 4.019 4.291 . 0 0 "[ . 1 . 2]" 1
137 1 21 LEU H 1 22 LEU H 2.000 . 5.000 3.009 2.951 3.055 . 0 0 "[ . 1 . 2]" 1
138 1 21 LEU HA 1 21 LEU QD 2.000 . 2.700 1.748 1.674 1.778 0.126 9 0 "[ . 1 . 2]" 1
139 1 21 LEU HA 1 21 LEU HG 2.000 . 3.300 3.451 3.021 3.492 0.192 16 0 "[ . 1 . 2]" 1
140 1 21 LEU HA 1 22 LEU H 2.000 . 6.000 3.573 3.560 3.581 . 0 0 "[ . 1 . 2]" 1
141 1 21 LEU QD 1 21 LEU HG 2.000 . 2.700 1.890 1.879 1.905 . 0 0 "[ . 1 . 2]" 1
142 1 22 LEU H 1 22 LEU HA 2.000 . 2.700 2.829 2.817 2.841 0.141 17 0 "[ . 1 . 2]" 1
143 1 22 LEU H 1 22 LEU QB 2.000 . 2.700 2.098 2.088 2.110 . 0 0 "[ . 1 . 2]" 1
144 1 22 LEU H 1 22 LEU QD 2.000 . 3.300 1.811 1.790 1.844 0.010 9 0 "[ . 1 . 2]" 1
145 1 22 LEU H 1 22 LEU HG 2.000 . 3.300 3.431 3.396 3.453 0.153 17 0 "[ . 1 . 2]" 1
146 1 22 LEU H 1 23 ALA H 2.000 . 3.300 2.673 2.629 2.704 . 0 0 "[ . 1 . 2]" 1
147 1 22 LEU H 1 25 PHE QE 2.000 . 6.000 4.629 4.450 4.817 . 0 0 "[ . 1 . 2]" 1
148 1 22 LEU HA 1 22 LEU QB 2.000 . 2.700 2.466 2.461 2.471 . 0 0 "[ . 1 . 2]" 1
149 1 22 LEU HA 1 22 LEU QD 2.000 . 2.700 1.812 1.772 1.849 0.028 5 0 "[ . 1 . 2]" 1
150 1 22 LEU QB 1 23 ALA H 2.000 . 3.300 2.694 2.592 2.858 . 0 0 "[ . 1 . 2]" 1
151 1 22 LEU QB 1 25 PHE QD 2.000 . 6.000 4.156 4.055 4.218 . 0 0 "[ . 1 . 2]" 1
152 1 22 LEU QB 1 25 PHE QE 2.000 . 6.000 4.951 4.804 5.006 . 0 0 "[ . 1 . 2]" 1
153 1 22 LEU QD 1 23 ALA H 2.000 . 5.000 3.727 3.706 3.744 . 0 0 "[ . 1 . 2]" 1
154 1 22 LEU QD 1 25 PHE QD 2.000 . 3.300 2.219 1.896 2.380 . 0 0 "[ . 1 . 2]" 1
155 1 22 LEU QD 1 25 PHE QE 2.000 . 3.300 2.316 2.010 2.403 . 0 0 "[ . 1 . 2]" 1
156 1 23 ALA H 1 23 ALA HA 2.000 . 2.700 2.780 2.753 2.831 0.131 1 0 "[ . 1 . 2]" 1
157 1 23 ALA H 1 23 ALA MB 2.000 . 2.700 2.015 1.927 2.120 . 0 0 "[ . 1 . 2]" 1
158 1 23 ALA H 1 24 ARG H 2.000 . 3.300 2.790 2.665 2.883 . 0 0 "[ . 1 . 2]" 1
159 1 23 ALA HA 1 23 ALA MB 2.000 . 2.700 2.141 2.120 2.158 . 0 0 "[ . 1 . 2]" 1
160 1 24 ARG H 1 24 ARG HA 2.000 . 2.700 2.892 2.889 2.896 0.196 3 0 "[ . 1 . 2]" 1
161 1 24 ARG H 1 24 ARG QB 2.000 . 2.700 2.099 1.995 2.209 . 0 0 "[ . 1 . 2]" 1
162 1 24 ARG H 1 24 ARG QD 2.000 . 5.000 4.247 3.041 4.522 . 0 0 "[ . 1 . 2]" 1
163 1 24 ARG H 1 24 ARG HG2 2.000 . 6.000 3.148 2.659 3.827 . 0 0 "[ . 1 . 2]" 1
164 1 24 ARG H 1 24 ARG QG 2.000 . 3.300 2.745 2.423 3.036 . 0 0 "[ . 1 . 2]" 1
165 1 24 ARG H 1 24 ARG HG3 2.000 . 6.000 3.256 2.450 3.913 . 0 0 "[ . 1 . 2]" 1
166 1 24 ARG H 1 25 PHE H 2.000 . 2.700 2.330 2.309 2.353 . 0 0 "[ . 1 . 2]" 1
167 1 24 ARG HA 1 24 ARG HD2 2.000 . 6.000 3.879 2.067 4.753 . 0 0 "[ . 1 . 2]" 1
168 1 24 ARG HA 1 24 ARG HD3 2.000 . 5.000 3.310 1.927 4.441 . 0 0 "[ . 1 . 2]" 1
169 1 24 ARG HA 1 24 ARG HE 2.000 . 6.000 4.155 2.079 5.137 . 0 0 "[ . 1 . 2]" 1
170 1 24 ARG HA 1 25 PHE H 2.000 . 3.300 3.435 3.398 3.456 0.156 18 0 "[ . 1 . 2]" 1
171 1 24 ARG QB 1 24 ARG HD2 2.000 . 6.000 2.706 1.937 3.302 . 0 0 "[ . 1 . 2]" 1
172 1 24 ARG QB 1 24 ARG HE 2.000 . 6.000 3.499 2.111 4.337 . 0 0 "[ . 1 . 2]" 1
173 1 24 ARG QB 1 24 ARG HG2 2.000 . 2.700 2.476 2.235 2.546 . 0 0 "[ . 1 . 2]" 1
174 1 24 ARG QB 1 25 PHE H 2.000 . 3.300 2.969 2.903 3.037 . 0 0 "[ . 1 . 2]" 1
175 1 24 ARG QB 1 25 PHE QD 2.000 . 6.000 3.592 3.149 3.875 . 0 0 "[ . 1 . 2]" 1
176 1 25 PHE H 1 25 PHE HB3 2.000 . 3.300 3.403 3.384 3.427 0.127 13 0 "[ . 1 . 2]" 1
177 1 25 PHE H 1 25 PHE QD 2.000 . 3.300 2.424 2.216 2.664 . 0 0 "[ . 1 . 2]" 1
178 1 25 PHE HA 1 25 PHE QD 2.000 . 2.700 2.325 1.951 2.578 . 0 0 "[ . 1 . 2]" 1
179 1 25 PHE HA 1 25 PHE QE 2.000 . 5.000 4.164 4.027 4.280 . 0 0 "[ . 1 . 2]" 1
180 1 25 PHE HA 1 26 LYS H 2.000 . 5.000 3.549 3.441 3.601 . 0 0 "[ . 1 . 2]" 1
181 1 25 PHE HA 1 27 GLY H 2.000 . 6.000 3.508 3.289 3.790 . 0 0 "[ . 1 . 2]" 1
182 1 25 PHE HA 1 28 ASP H 2.000 . 6.000 5.299 4.313 5.860 . 0 0 "[ . 1 . 2]" 1
183 1 25 PHE HB2 1 25 PHE QD 2.000 . 3.300 2.738 2.680 2.779 . 0 0 "[ . 1 . 2]" 1
184 1 25 PHE HB2 1 26 LYS H 2.000 . 5.000 2.985 2.682 3.328 . 0 0 "[ . 1 . 2]" 1
185 1 25 PHE HB3 1 25 PHE QD 2.000 . 3.300 2.335 2.296 2.407 . 0 0 "[ . 1 . 2]" 1
186 1 25 PHE HB3 1 26 LYS H 2.000 . 5.000 3.152 2.483 3.721 . 0 0 "[ . 1 . 2]" 1
187 1 25 PHE QD 1 26 LYS H 2.000 . 6.000 4.530 4.337 4.630 . 0 0 "[ . 1 . 2]" 1
188 1 25 PHE QD 1 26 LYS HA 2.000 . 6.000 5.628 5.449 5.769 . 0 0 "[ . 1 . 2]" 1
189 1 26 LYS H 1 26 LYS HA 2.000 . 2.700 2.821 2.799 2.837 0.137 18 0 "[ . 1 . 2]" 1
190 1 26 LYS H 1 26 LYS QB 2.000 . 2.700 2.074 2.058 2.093 . 0 0 "[ . 1 . 2]" 1
191 1 26 LYS H 1 26 LYS QD 2.000 . 3.300 1.791 1.747 1.848 0.053 17 0 "[ . 1 . 2]" 1
192 1 26 LYS H 1 26 LYS QG 2.000 . 3.300 3.269 3.235 3.294 . 0 0 "[ . 1 . 2]" 1
193 1 26 LYS H 1 27 GLY H 2.000 . 5.000 2.869 2.762 2.994 . 0 0 "[ . 1 . 2]" 1
194 1 26 LYS HA 1 26 LYS QB 2.000 . 2.700 2.446 2.438 2.452 . 0 0 "[ . 1 . 2]" 1
195 1 26 LYS HA 1 26 LYS QD 2.000 . 2.700 2.341 2.258 2.398 . 0 0 "[ . 1 . 2]" 1
196 1 26 LYS HA 1 26 LYS QG 2.000 . 2.700 2.285 2.259 2.306 . 0 0 "[ . 1 . 2]" 1
197 1 26 LYS HA 1 27 GLY H 2.000 . 2.700 3.120 3.104 3.140 0.440 20 0 "[ . 1 . 2]" 1
198 1 26 LYS HA 1 29 GLY H 2.000 . 6.000 4.827 3.499 5.996 . 0 0 "[ . 1 . 2]" 1
199 1 26 LYS QB 1 27 GLY H 2.000 . 5.000 3.510 3.478 3.553 . 0 0 "[ . 1 . 2]" 1
200 1 26 LYS QG 1 27 GLY H 2.000 . 6.000 4.813 4.785 4.859 . 0 0 "[ . 1 . 2]" 1
201 1 27 GLY H 1 27 GLY QA 2.000 . 2.700 2.347 2.224 2.525 . 0 0 "[ . 1 . 2]" 1
202 1 27 GLY H 1 28 ASP H 2.000 . 3.300 3.189 2.171 3.346 0.046 16 0 "[ . 1 . 2]" 1
203 1 27 GLY QA 1 28 ASP H 2.000 . 2.700 2.240 2.149 2.849 0.149 13 0 "[ . 1 . 2]" 1
204 1 27 GLY HA2 1 28 ASP H 2.000 . 3.300 3.428 3.332 3.495 0.195 15 0 "[ . 1 . 2]" 1
205 1 27 GLY HA2 1 30 VAL MG1 2.000 . 6.000 4.264 3.657 4.822 . 0 0 "[ . 1 . 2]" 1
206 1 27 GLY HA3 1 28 ASP H 2.000 . 5.000 2.279 2.173 3.094 . 0 0 "[ . 1 . 2]" 1
207 1 27 GLY HA3 1 30 VAL MG1 2.000 . 6.000 5.049 4.907 5.116 . 0 0 "[ . 1 . 2]" 1
208 1 28 ASP H 1 28 ASP HB2 2.000 . 3.300 2.941 2.563 3.316 0.016 19 0 "[ . 1 . 2]" 1
209 1 28 ASP H 1 28 ASP QB 2.000 . 3.300 2.779 2.506 3.019 . 0 0 "[ . 1 . 2]" 1
210 1 28 ASP H 1 28 ASP HB3 2.000 . 3.300 3.499 3.361 3.536 0.236 1 0 "[ . 1 . 2]" 1
211 1 28 ASP H 1 29 GLY H 2.000 . 3.300 3.323 3.011 3.590 0.290 14 0 "[ . 1 . 2]" 1
212 1 28 ASP H 1 30 VAL H 2.000 . 6.000 5.568 5.260 5.887 . 0 0 "[ . 1 . 2]" 1
213 1 28 ASP HA 1 29 GLY H 2.000 . 5.000 2.768 2.513 3.035 . 0 0 "[ . 1 . 2]" 1
214 1 28 ASP HA 1 31 LYS H 2.000 . 6.000 4.026 3.362 4.659 . 0 0 "[ . 1 . 2]" 1
215 1 28 ASP HA 1 31 LYS QB 2.000 . 6.000 3.730 3.346 4.159 . 0 0 "[ . 1 . 2]" 1
216 1 28 ASP HA 1 31 LYS QD 2.000 . 6.000 2.504 1.835 3.449 . 0 0 "[ . 1 . 2]" 1
217 1 28 ASP HA 1 31 LYS QG 2.000 . 6.000 2.063 1.750 2.505 0.050 11 0 "[ . 1 . 2]" 1
218 1 28 ASP HA 1 32 TYR H 2.000 . 6.000 4.785 4.469 5.088 . 0 0 "[ . 1 . 2]" 1
219 1 28 ASP QB 1 29 GLY H 2.000 . 6.000 3.871 3.752 3.928 . 0 0 "[ . 1 . 2]" 1
220 1 28 ASP HB2 1 29 GLY H 2.000 . 6.000 4.188 3.989 4.292 . 0 0 "[ . 1 . 2]" 1
221 1 28 ASP HB2 1 32 TYR QD 2.000 . 6.000 4.526 4.289 4.804 . 0 0 "[ . 1 . 2]" 1
222 1 28 ASP HB2 1 32 TYR QE 2.000 . 6.000 3.062 2.496 3.512 . 0 0 "[ . 1 . 2]" 1
223 1 28 ASP HB3 1 29 GLY H 2.000 . 5.000 4.563 4.513 4.602 . 0 0 "[ . 1 . 2]" 1
224 1 28 ASP HB3 1 32 TYR QD 2.000 . 6.000 4.147 3.950 4.333 . 0 0 "[ . 1 . 2]" 1
225 1 28 ASP HB3 1 32 TYR QE 2.000 . 6.000 3.652 2.945 4.199 . 0 0 "[ . 1 . 2]" 1
226 1 29 GLY H 1 29 GLY QA 2.000 . 2.700 2.383 2.281 2.479 . 0 0 "[ . 1 . 2]" 1
227 1 29 GLY H 1 30 VAL H 2.000 . 3.300 2.505 2.287 2.828 . 0 0 "[ . 1 . 2]" 1
228 1 29 GLY H 1 30 VAL MG1 2.000 . 6.000 2.778 2.716 3.000 . 0 0 "[ . 1 . 2]" 1
229 1 29 GLY H 1 30 VAL QG 2.000 . 6.000 2.764 2.705 2.977 . 0 0 "[ . 1 . 2]" 1
230 1 29 GLY H 1 30 VAL MG2 2.000 . 6.000 4.941 4.819 5.080 . 0 0 "[ . 1 . 2]" 1
231 1 29 GLY QA 1 30 VAL H 2.000 . 2.700 2.397 2.275 2.534 . 0 0 "[ . 1 . 2]" 1
232 1 29 GLY QA 1 30 VAL MG1 2.000 . 5.000 3.472 3.386 3.565 . 0 0 "[ . 1 . 2]" 1
233 1 29 GLY QA 1 32 TYR H 2.000 . 6.000 4.228 3.917 4.654 . 0 0 "[ . 1 . 2]" 1
234 1 29 GLY QA 1 32 TYR QD 2.000 . 6.000 4.014 3.688 4.481 . 0 0 "[ . 1 . 2]" 1
235 1 29 GLY QA 1 32 TYR QE 2.000 . 6.000 2.723 2.279 3.134 . 0 0 "[ . 1 . 2]" 1
236 1 30 VAL H 1 30 VAL HA 2.000 . 2.700 2.789 2.760 2.835 0.135 8 0 "[ . 1 . 2]" 1
237 1 30 VAL H 1 30 VAL HB 2.000 . 2.700 2.787 2.742 2.810 0.110 14 0 "[ . 1 . 2]" 1
238 1 30 VAL H 1 30 VAL MG1 2.000 . 2.700 1.732 1.711 1.758 0.089 1 0 "[ . 1 . 2]" 1
239 1 30 VAL H 1 30 VAL QG 2.000 . 2.700 1.728 1.707 1.754 0.093 1 0 "[ . 1 . 2]" 1
240 1 30 VAL H 1 31 LYS H 2.000 . 2.700 2.838 2.752 2.900 0.200 17 0 "[ . 1 . 2]" 1
241 1 30 VAL HA 1 30 VAL MG1 2.000 . 5.000 3.152 3.146 3.162 . 0 0 "[ . 1 . 2]" 1
242 1 30 VAL HA 1 30 VAL MG2 2.000 . 6.000 2.650 2.610 2.693 . 0 0 "[ . 1 . 2]" 1
243 1 30 VAL HA 1 31 LYS H 2.000 . 5.000 3.562 3.536 3.581 . 0 0 "[ . 1 . 2]" 1
244 1 30 VAL HA 1 33 LYS H 2.000 . 6.000 3.580 3.407 3.952 . 0 0 "[ . 1 . 2]" 1
245 1 30 VAL HA 1 33 LYS HB2 2.000 . 6.000 2.160 1.913 2.746 . 0 0 "[ . 1 . 2]" 1
246 1 30 VAL HA 1 33 LYS HB3 2.000 . 6.000 3.083 2.825 3.593 . 0 0 "[ . 1 . 2]" 1
247 1 30 VAL HA 1 33 LYS QD 2.000 . 6.000 4.502 4.011 5.263 . 0 0 "[ . 1 . 2]" 1
248 1 30 VAL HA 1 33 LYS QG 2.000 . 6.000 3.519 3.092 4.202 . 0 0 "[ . 1 . 2]" 1
249 1 30 VAL HA 1 34 ALA H 2.000 . 3.300 3.335 3.168 3.394 0.094 8 0 "[ . 1 . 2]" 1
250 1 30 VAL HB 1 30 VAL MG1 2.000 . 2.700 2.111 2.103 2.122 . 0 0 "[ . 1 . 2]" 1
251 1 30 VAL HB 1 30 VAL MG2 2.000 . 2.700 2.119 2.104 2.127 . 0 0 "[ . 1 . 2]" 1
252 1 30 VAL HB 1 31 LYS H 2.000 . 5.000 3.980 3.937 4.014 . 0 0 "[ . 1 . 2]" 1
253 1 30 VAL MG1 1 30 VAL MG2 2.000 . 2.700 1.930 1.889 1.954 . 0 0 "[ . 1 . 2]" 1
254 1 30 VAL QG 1 31 LYS H 2.000 . 3.300 1.792 1.749 1.827 0.051 8 0 "[ . 1 . 2]" 1
255 1 30 VAL MG1 1 31 LYS H 2.000 . 5.000 1.825 1.777 1.859 0.023 8 0 "[ . 1 . 2]" 1
256 1 30 VAL MG2 1 31 LYS H 2.000 . 3.300 2.616 2.538 2.736 . 0 0 "[ . 1 . 2]" 1
257 1 31 LYS H 1 31 LYS HA 2.000 . 2.700 2.718 2.697 2.735 0.035 17 0 "[ . 1 . 2]" 1
258 1 31 LYS H 1 31 LYS QB 2.000 . 2.700 2.522 2.450 2.572 . 0 0 "[ . 1 . 2]" 1
259 1 31 LYS H 1 31 LYS QD 2.000 . 5.000 3.874 3.831 3.922 . 0 0 "[ . 1 . 2]" 1
260 1 31 LYS H 1 31 LYS QG 2.000 . 3.300 1.970 1.920 2.011 . 0 0 "[ . 1 . 2]" 1
261 1 31 LYS H 1 32 TYR H 2.000 . 3.300 3.304 3.259 3.346 0.046 20 0 "[ . 1 . 2]" 1
262 1 31 LYS HA 1 32 TYR H 2.000 . 5.000 3.632 3.619 3.645 . 0 0 "[ . 1 . 2]" 1
263 1 31 LYS HA 1 32 TYR QD 2.000 . 6.000 5.590 5.420 5.696 . 0 0 "[ . 1 . 2]" 1
264 1 31 LYS QB 1 32 TYR H 2.000 . 3.300 2.900 2.855 2.956 . 0 0 "[ . 1 . 2]" 1
265 1 31 LYS QB 1 32 TYR QD 2.000 . 6.000 3.961 3.654 4.217 . 0 0 "[ . 1 . 2]" 1
266 1 31 LYS QD 1 32 TYR H 2.000 . 3.300 2.404 1.849 2.983 . 0 0 "[ . 1 . 2]" 1
267 1 31 LYS QD 1 32 TYR QD 2.000 . 5.000 1.753 1.693 1.972 0.107 12 0 "[ . 1 . 2]" 1
268 1 31 LYS QD 1 32 TYR QE 2.000 . 5.000 2.753 2.308 3.145 . 0 0 "[ . 1 . 2]" 1
269 1 31 LYS QG 1 32 TYR QD 2.000 . 6.000 2.956 2.787 3.166 . 0 0 "[ . 1 . 2]" 1
270 1 31 LYS QG 1 32 TYR QE 2.000 . 5.000 3.608 3.402 3.795 . 0 0 "[ . 1 . 2]" 1
271 1 32 TYR H 1 32 TYR HB2 2.000 . 3.300 3.500 3.492 3.521 0.221 13 0 "[ . 1 . 2]" 1
272 1 32 TYR H 1 32 TYR QB 2.000 . 2.700 2.512 2.452 2.571 . 0 0 "[ . 1 . 2]" 1
273 1 32 TYR H 1 32 TYR HB3 2.000 . 3.300 2.575 2.504 2.645 . 0 0 "[ . 1 . 2]" 1
274 1 32 TYR H 1 32 TYR QD 2.000 . 3.300 2.624 2.439 2.751 . 0 0 "[ . 1 . 2]" 1
275 1 32 TYR H 1 32 TYR QE 2.000 . 6.000 3.987 3.853 4.100 . 0 0 "[ . 1 . 2]" 1
276 1 32 TYR H 1 33 LYS H 2.000 . 3.300 2.389 2.299 2.544 . 0 0 "[ . 1 . 2]" 1
277 1 32 TYR HA 1 32 TYR QD 2.000 . 3.300 3.628 3.610 3.661 0.361 20 0 "[ . 1 . 2]" 1
278 1 32 TYR HA 1 33 LYS H 2.000 . 5.000 3.536 3.507 3.582 . 0 0 "[ . 1 . 2]" 1
279 1 32 TYR HA 1 35 LYS H 2.000 . 6.000 3.267 3.151 3.403 . 0 0 "[ . 1 . 2]" 1
280 1 32 TYR QB 1 33 LYS H 2.000 . 5.000 3.519 3.404 3.558 . 0 0 "[ . 1 . 2]" 1
281 1 32 TYR HB2 1 32 TYR QD 2.000 . 2.700 2.586 2.521 2.630 . 0 0 "[ . 1 . 2]" 1
282 1 32 TYR HB2 1 32 TYR QE 2.000 . 5.000 4.473 4.454 4.482 . 0 0 "[ . 1 . 2]" 1
283 1 32 TYR HB2 1 33 LYS H 2.000 . 5.000 3.878 3.687 3.962 . 0 0 "[ . 1 . 2]" 1
284 1 32 TYR HB2 1 36 LEU H 2.000 . 6.000 3.844 3.724 4.042 . 0 0 "[ . 1 . 2]" 1
285 1 32 TYR HB3 1 32 TYR QD 2.000 . 2.700 2.272 2.253 2.291 . 0 0 "[ . 1 . 2]" 1
286 1 32 TYR HB3 1 32 TYR QE 2.000 . 5.000 4.390 4.378 4.403 . 0 0 "[ . 1 . 2]" 1
287 1 32 TYR HB3 1 33 LYS H 2.000 . 6.000 4.035 3.993 4.076 . 0 0 "[ . 1 . 2]" 1
288 1 32 TYR HB3 1 36 LEU H 2.000 . 5.000 5.061 5.022 5.120 0.120 9 0 "[ . 1 . 2]" 1
289 1 32 TYR QD 1 33 LYS H 2.000 . 6.000 2.511 2.375 2.727 . 0 0 "[ . 1 . 2]" 1
290 1 32 TYR QD 1 33 LYS HA 2.000 . 6.000 2.425 2.372 2.529 . 0 0 "[ . 1 . 2]" 1
291 1 32 TYR QD 1 33 LYS HB2 2.000 . 6.000 3.871 3.626 4.187 . 0 0 "[ . 1 . 2]" 1
292 1 32 TYR QD 1 33 LYS HB3 2.000 . 6.000 4.618 4.477 4.794 . 0 0 "[ . 1 . 2]" 1
293 1 32 TYR QD 1 33 LYS QG 2.000 . 6.000 2.808 2.595 3.036 . 0 0 "[ . 1 . 2]" 1
294 1 32 TYR QE 1 33 LYS HB2 2.000 . 6.000 4.014 3.649 4.368 . 0 0 "[ . 1 . 2]" 1
295 1 32 TYR QE 1 33 LYS HB3 2.000 . 6.000 4.744 4.576 4.863 . 0 0 "[ . 1 . 2]" 1
296 1 32 TYR QE 1 33 LYS QG 2.000 . 6.000 1.952 1.827 2.123 . 0 0 "[ . 1 . 2]" 1
297 1 33 LYS H 1 33 LYS HB2 2.000 . 3.300 2.027 1.971 2.102 . 0 0 "[ . 1 . 2]" 1
298 1 33 LYS H 1 33 LYS QB 2.000 . 2.700 2.012 1.957 2.084 . 0 0 "[ . 1 . 2]" 1
299 1 33 LYS H 1 33 LYS HB3 2.000 . 3.300 3.389 3.343 3.437 0.137 6 0 "[ . 1 . 2]" 1
300 1 33 LYS H 1 33 LYS QD 2.000 . 5.000 4.395 4.197 4.520 . 0 0 "[ . 1 . 2]" 1
301 1 33 LYS H 1 33 LYS QG 2.000 . 3.300 2.881 2.623 3.027 . 0 0 "[ . 1 . 2]" 1
302 1 33 LYS H 1 34 ALA H 2.000 . 5.000 2.815 2.596 2.964 . 0 0 "[ . 1 . 2]" 1
303 1 33 LYS H 1 35 LYS H 2.000 . 6.000 4.343 4.242 4.410 . 0 0 "[ . 1 . 2]" 1
304 1 33 LYS HA 1 33 LYS QD 2.000 . 3.300 2.733 2.327 3.038 . 0 0 "[ . 1 . 2]" 1
305 1 33 LYS HA 1 33 LYS QG 2.000 . 2.700 2.107 2.014 2.217 . 0 0 "[ . 1 . 2]" 1
306 1 33 LYS HA 1 34 ALA H 2.000 . 3.300 3.479 3.466 3.486 0.186 9 0 "[ . 1 . 2]" 1
307 1 33 LYS HA 1 36 LEU H 2.000 . 5.000 3.948 3.812 4.119 . 0 0 "[ . 1 . 2]" 1
308 1 33 LYS HA 1 36 LEU QB 2.000 . 5.000 2.804 2.565 3.101 . 0 0 "[ . 1 . 2]" 1
309 1 33 LYS HA 1 36 LEU QD 2.000 . 5.000 3.159 2.988 3.355 . 0 0 "[ . 1 . 2]" 1
310 1 33 LYS HA 1 37 ILE H 2.000 . 6.000 4.405 4.127 4.777 . 0 0 "[ . 1 . 2]" 1
311 1 33 LYS QB 1 34 ALA H 2.000 . 2.700 2.399 2.283 2.560 . 0 0 "[ . 1 . 2]" 1
312 1 34 ALA H 1 34 ALA HA 2.000 . 2.700 2.804 2.768 2.844 0.144 5 0 "[ . 1 . 2]" 1
313 1 34 ALA H 1 34 ALA MB 2.000 . 2.700 2.022 1.897 2.139 . 0 0 "[ . 1 . 2]" 1
314 1 34 ALA H 1 35 LYS H 2.000 . 3.300 2.768 2.580 2.909 . 0 0 "[ . 1 . 2]" 1
315 1 34 ALA HA 1 34 ALA MB 2.000 . 2.700 2.128 2.107 2.146 . 0 0 "[ . 1 . 2]" 1
316 1 34 ALA HA 1 35 LYS H 2.000 . 3.300 3.476 3.463 3.482 0.182 11 0 "[ . 1 . 2]" 1
317 1 34 ALA HA 1 37 ILE H 2.000 . 5.000 3.973 3.700 4.156 . 0 0 "[ . 1 . 2]" 1
318 1 34 ALA MB 1 35 LYS H 2.000 . 2.700 2.146 2.047 2.258 . 0 0 "[ . 1 . 2]" 1
319 1 35 LYS H 1 35 LYS HA 2.000 . 2.700 2.821 2.795 2.842 0.142 3 0 "[ . 1 . 2]" 1
320 1 35 LYS H 1 35 LYS HB2 2.000 . 2.700 2.152 2.105 2.263 . 0 0 "[ . 1 . 2]" 1
321 1 35 LYS H 1 35 LYS QB 2.000 . 2.700 2.131 2.087 2.234 . 0 0 "[ . 1 . 2]" 1
322 1 35 LYS H 1 35 LYS HB3 2.000 . 3.300 3.441 3.430 3.452 0.152 17 0 "[ . 1 . 2]" 1
323 1 35 LYS H 1 35 LYS QE 2.000 . 6.000 4.549 3.589 5.124 . 0 0 "[ . 1 . 2]" 1
324 1 35 LYS H 1 35 LYS QG 2.000 . 2.700 2.427 2.068 2.577 . 0 0 "[ . 1 . 2]" 1
325 1 35 LYS H 1 36 LEU H 2.000 . 3.300 2.925 2.831 2.991 . 0 0 "[ . 1 . 2]" 1
326 1 35 LYS HA 1 35 LYS QG 2.000 . 2.700 2.129 2.068 2.283 . 0 0 "[ . 1 . 2]" 1
327 1 35 LYS HA 1 38 GLY H 2.000 . 3.300 3.375 3.344 3.432 0.132 17 0 "[ . 1 . 2]" 1
328 1 35 LYS HB2 1 36 LEU H 2.000 . 3.300 2.434 2.263 2.489 . 0 0 "[ . 1 . 2]" 1
329 1 35 LYS HB3 1 36 LEU H 2.000 . 3.300 3.130 3.040 3.273 . 0 0 "[ . 1 . 2]" 1
330 1 36 LEU H 1 36 LEU HA 2.000 . 2.700 2.743 2.737 2.753 0.053 17 0 "[ . 1 . 2]" 1
331 1 36 LEU H 1 36 LEU QB 2.000 . 2.700 2.229 2.207 2.247 . 0 0 "[ . 1 . 2]" 1
332 1 36 LEU H 1 36 LEU QD 2.000 . 3.300 2.756 2.708 2.804 . 0 0 "[ . 1 . 2]" 1
333 1 36 LEU H 1 36 LEU HG 2.000 . 2.700 1.838 1.828 1.850 . 0 0 "[ . 1 . 2]" 1
334 1 36 LEU H 1 37 ILE H 2.000 . 2.700 2.756 2.720 2.780 0.080 7 0 "[ . 1 . 2]" 1
335 1 36 LEU HA 1 36 LEU QB 2.000 . 2.700 2.374 2.368 2.381 . 0 0 "[ . 1 . 2]" 1
336 1 36 LEU HA 1 36 LEU QD 2.000 . 2.700 1.751 1.727 1.774 0.073 4 0 "[ . 1 . 2]" 1
337 1 36 LEU HA 1 36 LEU HG 2.000 . 2.700 2.889 2.799 2.946 0.246 10 0 "[ . 1 . 2]" 1
338 1 36 LEU HA 1 37 ILE H 2.000 . 3.300 3.463 3.443 3.476 0.176 13 0 "[ . 1 . 2]" 1
339 1 36 LEU QB 1 37 ILE H 2.000 . 3.300 2.734 2.592 2.842 . 0 0 "[ . 1 . 2]" 1
340 1 36 LEU HG 1 37 ILE H 2.000 . 5.000 4.264 4.196 4.319 . 0 0 "[ . 1 . 2]" 1
341 1 37 ILE H 1 37 ILE HA 2.000 . 2.700 2.822 2.818 2.834 0.134 17 0 "[ . 1 . 2]" 1
342 1 37 ILE H 1 37 ILE HB 2.000 . 2.700 1.714 1.701 1.720 0.099 14 0 "[ . 1 . 2]" 1
343 1 37 ILE H 1 37 ILE MD 2.000 . 3.300 2.387 2.364 2.410 . 0 0 "[ . 1 . 2]" 1
344 1 37 ILE H 1 37 ILE HG12 2.000 . 3.300 3.513 3.486 3.531 0.231 2 0 "[ . 1 . 2]" 1
345 1 37 ILE H 1 37 ILE HG13 2.000 . 5.000 4.127 4.109 4.140 . 0 0 "[ . 1 . 2]" 1
346 1 37 ILE H 1 37 ILE MG 2.000 . 3.300 3.137 3.124 3.155 . 0 0 "[ . 1 . 2]" 1
347 1 37 ILE H 1 38 GLY H 2.000 . 2.700 2.662 2.614 2.727 0.027 9 0 "[ . 1 . 2]" 1
348 1 37 ILE HA 1 37 ILE HB 2.000 . 2.700 2.894 2.887 2.909 0.209 17 0 "[ . 1 . 2]" 1
349 1 37 ILE HA 1 37 ILE MD 2.000 . 2.700 1.827 1.790 1.855 0.010 19 0 "[ . 1 . 2]" 1
350 1 37 ILE HA 1 37 ILE HG13 2.000 . 2.700 2.765 2.752 2.780 0.080 6 0 "[ . 1 . 2]" 1
351 1 37 ILE HA 1 37 ILE MG 2.000 . 3.300 2.756 2.704 2.775 . 0 0 "[ . 1 . 2]" 1
352 1 37 ILE HB 1 38 GLY H 2.000 . 3.300 2.576 2.476 2.633 . 0 0 "[ . 1 . 2]" 1
353 1 37 ILE MD 1 38 GLY H 2.000 . 5.000 4.180 4.164 4.202 . 0 0 "[ . 1 . 2]" 1
354 1 37 ILE HG12 1 38 GLY H 2.000 . 5.000 4.658 4.565 4.715 . 0 0 "[ . 1 . 2]" 1
355 1 37 ILE HG13 1 38 GLY H 2.000 . 6.000 4.691 4.566 4.739 . 0 0 "[ . 1 . 2]" 1
356 1 37 ILE MG 1 38 GLY H 2.000 . 2.700 1.880 1.795 1.940 0.005 9 0 "[ . 1 . 2]" 1
357 1 38 GLY H 1 38 GLY HA2 2.000 . 2.700 2.437 2.320 2.590 . 0 0 "[ . 1 . 2]" 1
358 1 38 GLY H 1 38 GLY HA3 2.000 . 2.700 2.883 2.783 2.919 0.219 2 0 "[ . 1 . 2]" 1
359 1 38 GLY H 1 39 ILE H 2.000 . 2.700 2.353 2.039 2.762 0.062 9 0 "[ . 1 . 2]" 1
360 1 38 GLY HA2 1 39 ILE H 2.000 . 2.700 2.710 2.662 2.789 0.089 14 0 "[ . 1 . 2]" 1
361 1 38 GLY HA3 1 39 ILE H 2.000 . 3.300 3.491 3.472 3.513 0.213 3 0 "[ . 1 . 2]" 1
362 1 39 ILE H 1 39 ILE HA 2.000 . 2.700 2.813 2.803 2.833 0.133 12 0 "[ . 1 . 2]" 1
363 1 39 ILE H 1 39 ILE HB 2.000 . 3.300 3.386 3.377 3.396 0.096 17 0 "[ . 1 . 2]" 1
364 1 39 ILE H 1 39 ILE HG12 2.000 . 2.700 2.050 1.954 2.190 . 0 0 "[ . 1 . 2]" 1
365 1 39 ILE H 1 39 ILE HG13 2.000 . 3.300 2.246 2.104 2.358 . 0 0 "[ . 1 . 2]" 1
366 1 39 ILE H 1 39 ILE MG 2.000 . 2.700 2.198 1.980 2.249 . 0 0 "[ . 1 . 2]" 1
367 1 39 ILE H 1 40 ASP H 2.000 . 3.300 3.609 3.577 3.624 0.324 1 0 "[ . 1 . 2]" 1
368 1 39 ILE HA 1 39 ILE HB 2.000 . 2.700 2.463 2.437 2.478 . 0 0 "[ . 1 . 2]" 1
369 1 39 ILE HA 1 39 ILE MG 2.000 . 2.700 2.175 2.109 2.304 . 0 0 "[ . 1 . 2]" 1
370 1 39 ILE HA 1 40 ASP H 2.000 . 2.700 3.075 3.041 3.104 0.404 16 0 "[ . 1 . 2]" 1
371 1 39 ILE HB 1 40 ASP H 2.000 . 3.300 1.836 1.814 1.855 . 0 0 "[ . 1 . 2]" 1
372 1 39 ILE HG12 1 40 ASP H 2.000 . 5.000 3.324 3.304 3.338 . 0 0 "[ . 1 . 2]" 1
373 1 39 ILE HG13 1 40 ASP H 2.000 . 6.000 2.084 1.996 2.198 . 0 0 "[ . 1 . 2]" 1
374 1 39 ILE MG 1 40 ASP H 2.000 . 5.000 3.413 3.400 3.424 . 0 0 "[ . 1 . 2]" 1
375 1 40 ASP H 1 40 ASP HA 2.000 . 2.700 2.685 2.385 2.916 0.216 12 0 "[ . 1 . 2]" 1
376 1 40 ASP H 1 40 ASP HB2 2.000 . 3.300 2.799 1.991 3.455 0.155 20 0 "[ . 1 . 2]" 1
377 1 40 ASP H 1 40 ASP QB 2.000 . 3.300 2.503 1.966 2.915 . 0 0 "[ . 1 . 2]" 1
378 1 40 ASP H 1 40 ASP HB3 2.000 . 3.300 2.956 2.127 3.331 0.031 10 0 "[ . 1 . 2]" 1
379 1 40 ASP HA 1 40 ASP HB2 2.000 . 2.700 2.511 2.369 2.735 0.035 14 0 "[ . 1 . 2]" 1
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